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 1d8t_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKFERTKPHV NVGTIGHVDH GKTTLTAAIT TVLAKTYGGA ARAFDQIDNA DATA SEQUENCE PEEKARGITI NTSHVEYDTP TRHYAHVDCP GHADYVKNMI TGAAQMDGAI DATA SEQUENCE LVVAATDGPM PQTREHILLG RQVGVPYIIV FLNKCDMVDD EELLELVEME DATA SEQUENCE VRELLSQYDF PGDDTPIVRG SALKALEGDA EWEAKILELA GFLDSYIPEP DATA SEQUENCE ERAIDKPFLL PIEDVFSISG RGTVVTGRVE RGIIKVGEEV EIVGIKETQK DATA SEQUENCE STCTGVEMFR KLLDEGRAGE NVGVLLRGIK REEIERGQVL AKPGTIKPHT DATA SEQUENCE KFESEVYILS KDEGGRHTPF FKGYRPQFYF RTTDVTGTIE LPEGVEMVMP DATA SEQUENCE GDNIKMVVTL IHPIAMDDGL RFAIREGGRT VGAGVVAKVL G 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.139 176.600 -0.769 0.000 1.382 3 E CA 0.000 56.178 56.400 -0.370 0.000 0.976 3 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 4 K N 1.206 121.316 120.400 -0.482 0.000 2.036 4 K HA 0.011 4.331 4.320 -0.000 0.000 0.246 4 K C 0.271 176.575 176.600 -0.494 0.000 1.189 4 K CA 0.223 56.272 56.287 -0.397 0.000 1.255 4 K CB -1.153 31.204 32.500 -0.238 0.000 0.909 4 K HN 0.117 nan 8.250 nan 0.000 0.382 5 F N -0.234 119.691 119.950 -0.041 0.000 2.653 5 F HA 0.130 4.657 4.527 -0.000 0.000 0.288 5 F C 1.216 176.987 175.800 -0.048 0.000 1.121 5 F CA -0.044 57.931 58.000 -0.042 0.000 1.384 5 F CB 0.196 39.182 39.000 -0.024 0.000 1.115 5 F HN 0.428 nan 8.300 nan 0.000 0.599 6 E N 0.542 120.807 120.200 0.108 0.000 2.502 6 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 6 E C -0.085 176.507 176.600 -0.014 0.000 1.062 6 E CA -0.098 56.330 56.400 0.047 0.000 0.867 6 E CB -0.099 29.628 29.700 0.045 0.000 0.888 6 E HN 0.166 nan 8.360 nan 0.000 0.510 7 R N 0.589 121.054 120.500 -0.058 0.000 3.127 7 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 7 R C 0.612 176.869 176.300 -0.071 0.000 0.896 7 R CA 0.798 56.836 56.100 -0.103 0.000 0.624 7 R CB -2.219 28.016 30.300 -0.109 0.000 1.154 7 R HN 0.359 nan 8.270 nan 0.000 0.474 8 T N -3.798 110.718 114.554 -0.064 0.000 2.990 8 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 8 T C 0.722 175.399 174.700 -0.038 0.000 1.041 8 T CA -0.318 61.758 62.100 -0.040 0.000 1.010 8 T CB 0.528 69.378 68.868 -0.029 0.000 1.003 8 T HN 0.200 nan 8.240 nan 0.000 0.499 9 K N 2.446 122.816 120.400 -0.050 0.000 2.319 9 K HA 0.344 4.664 4.320 -0.000 0.000 0.265 9 K C -2.654 173.934 176.600 -0.019 0.000 1.000 9 K CA -1.677 54.586 56.287 -0.039 0.000 0.943 9 K CB -0.026 32.449 32.500 -0.041 0.000 0.950 9 K HN 0.118 nan 8.250 nan 0.000 0.485 10 P HA -0.060 nan 4.420 nan 0.000 0.268 10 P C -0.989 176.294 177.300 -0.028 0.000 1.205 10 P CA 0.316 63.397 63.100 -0.032 0.000 0.771 10 P CB 0.440 32.099 31.700 -0.068 0.000 0.858 11 H N 2.277 121.297 119.070 -0.083 0.000 2.505 11 H HA 0.475 5.031 4.556 -0.000 0.000 0.338 11 H C -1.443 173.831 175.328 -0.090 0.000 1.057 11 H CA -0.645 55.361 56.048 -0.070 0.000 1.202 11 H CB 1.111 30.881 29.762 0.013 0.000 1.466 11 H HN 0.048 nan 8.280 nan 0.000 0.499 12 V N 5.205 124.717 119.914 -0.669 0.000 2.735 12 V HA 0.245 4.365 4.120 -0.000 0.000 0.310 12 V C -0.118 175.795 176.094 -0.302 0.000 1.061 12 V CA -1.122 60.984 62.300 -0.324 0.000 0.913 12 V CB 2.008 33.743 31.823 -0.145 0.000 1.005 12 V HN 0.760 nan 8.190 nan 0.000 0.428 13 N N 2.800 121.467 118.700 -0.054 0.000 2.425 13 N HA 0.656 5.396 4.740 -0.000 0.000 0.268 13 N C -0.436 175.101 175.510 0.045 0.000 0.991 13 N CA -0.111 52.948 53.050 0.014 0.000 0.931 13 N CB 2.547 41.091 38.487 0.095 0.000 1.130 13 N HN 0.665 nan 8.380 nan 0.000 0.493 14 V N -1.023 118.895 119.914 0.006 0.000 3.119 14 V HA 1.046 5.166 4.120 -0.000 0.000 0.311 14 V C 0.200 176.155 176.094 -0.233 0.000 1.259 14 V CA -0.851 61.417 62.300 -0.053 0.000 1.067 14 V CB 1.624 33.430 31.823 -0.027 0.000 1.123 14 V HN 0.668 nan 8.190 nan 0.000 0.463 15 G N -0.367 108.216 108.800 -0.363 0.000 2.547 15 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 15 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 15 G C -0.845 173.851 174.900 -0.339 0.000 1.471 15 G CA 0.018 44.797 45.100 -0.535 0.000 0.798 15 G HN 1.393 nan 8.290 nan 0.000 0.504 16 T N -0.485 113.964 114.554 -0.174 0.000 2.767 16 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 16 T C 0.469 175.187 174.700 0.031 0.000 0.963 16 T CA -0.474 61.643 62.100 0.029 0.000 1.019 16 T CB 1.019 69.989 68.868 0.170 0.000 0.923 16 T HN 1.035 nan 8.240 nan 0.000 0.468 17 I N -0.806 119.718 120.570 -0.077 0.000 3.067 17 I HA 0.985 5.155 4.170 -0.000 0.000 0.312 17 I C 0.218 176.257 176.117 -0.131 0.000 1.073 17 I CA -1.198 59.946 61.300 -0.259 0.000 1.016 17 I CB 1.948 39.854 38.000 -0.158 0.000 1.227 17 I HN 1.056 nan 8.210 nan 0.000 0.456 18 G N 0.780 109.536 108.800 -0.073 0.000 2.347 18 G HA2 0.048 4.008 3.960 -0.000 0.000 0.477 18 G HA3 0.048 4.008 3.960 -0.000 0.000 0.477 18 G C -1.536 173.099 174.900 -0.441 0.000 1.349 18 G CA -0.908 44.046 45.100 -0.244 0.000 1.000 18 G HN 1.156 nan 8.290 nan 0.000 0.605 19 H N -0.678 118.019 119.070 -0.620 0.000 2.852 19 H HA 0.388 4.944 4.556 -0.000 0.000 0.362 19 H C 1.393 176.458 175.328 -0.437 0.000 1.122 19 H CA 0.942 56.587 56.048 -0.673 0.000 1.419 19 H CB 0.753 29.911 29.762 -1.007 0.000 1.401 19 H HN 0.679 nan 8.280 nan 0.000 0.609 20 V N 3.217 122.811 119.914 -0.533 0.000 2.788 20 V HA -0.068 4.052 4.120 -0.000 0.000 0.307 20 V C 0.778 176.898 176.094 0.043 0.000 1.069 20 V CA 0.383 62.578 62.300 -0.175 0.000 1.173 20 V CB 0.379 32.096 31.823 -0.176 0.000 0.925 20 V HN 1.107 nan 8.190 nan 0.000 0.492 21 D N -0.071 120.395 120.400 0.109 0.000 2.978 21 D HA -0.235 4.405 4.640 -0.000 0.000 0.205 21 D C 0.966 177.416 176.300 0.251 0.000 1.093 21 D CA 1.857 55.959 54.000 0.170 0.000 1.006 21 D CB -1.125 39.767 40.800 0.155 0.000 1.116 21 D HN 0.974 nan 8.370 nan 0.000 0.419 22 H N -0.219 118.893 119.070 0.069 0.000 2.547 22 H HA 0.207 4.763 4.556 -0.000 0.000 0.272 22 H C 1.870 177.236 175.328 0.062 0.000 0.989 22 H CA 0.803 56.884 56.048 0.054 0.000 1.214 22 H CB 0.485 30.277 29.762 0.050 0.000 1.389 22 H HN 0.404 nan 8.280 nan 0.000 0.577 23 G N 0.802 109.719 108.800 0.194 0.000 2.147 23 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.128 23 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.128 23 G C 0.892 175.879 174.900 0.144 0.000 1.026 23 G CA 0.051 45.242 45.100 0.151 0.000 0.693 23 G HN 0.263 nan 8.290 nan 0.000 0.499 24 K N -0.204 120.284 120.400 0.147 0.000 2.002 24 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 24 K C 2.529 179.203 176.600 0.123 0.000 1.048 24 K CA 1.958 58.322 56.287 0.127 0.000 0.930 24 K CB -0.291 32.291 32.500 0.135 0.000 0.714 24 K HN 0.298 nan 8.250 nan 0.000 0.438 25 T N 0.727 115.367 114.554 0.144 0.000 2.821 25 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 25 T C 1.946 176.751 174.700 0.174 0.000 1.046 25 T CA 1.651 63.794 62.100 0.071 0.000 1.139 25 T CB -0.315 68.489 68.868 -0.108 0.000 0.871 25 T HN 0.273 nan 8.240 nan 0.000 0.454 26 T N 2.475 117.232 114.554 0.339 0.000 2.746 26 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 26 T C 1.890 176.631 174.700 0.068 0.000 1.039 26 T CA 0.813 63.079 62.100 0.277 0.000 1.142 26 T CB -0.461 68.482 68.868 0.125 0.000 0.866 26 T HN 0.123 nan 8.240 nan 0.000 0.444 27 L N 1.260 122.478 121.223 -0.009 0.000 2.046 27 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 27 L C 2.459 179.210 176.870 -0.198 0.000 1.077 27 L CA 1.856 56.590 54.840 -0.177 0.000 0.747 27 L CB -1.278 40.617 42.059 -0.274 0.000 0.896 27 L HN 0.190 nan 8.230 nan 0.000 0.432 28 T N -0.071 114.404 114.554 -0.132 0.000 2.720 28 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 28 T C 1.907 176.472 174.700 -0.225 0.000 1.037 28 T CA 1.465 63.410 62.100 -0.259 0.000 1.144 28 T CB -0.613 68.149 68.868 -0.177 0.000 0.864 28 T HN 0.537 nan 8.240 nan 0.000 0.444 29 A N 1.494 124.255 122.820 -0.098 0.000 1.873 29 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 29 A C 2.691 180.227 177.584 -0.081 0.000 1.186 29 A CA 1.799 53.805 52.037 -0.051 0.000 0.616 29 A CB -1.195 17.839 19.000 0.057 0.000 0.823 29 A HN 0.504 nan 8.150 nan 0.000 0.442 30 A N 0.137 122.903 122.820 -0.090 0.000 1.908 30 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 30 A C 2.120 179.603 177.584 -0.169 0.000 1.181 30 A CA 1.700 53.674 52.037 -0.105 0.000 0.627 30 A CB -0.691 18.243 19.000 -0.110 0.000 0.818 30 A HN 0.529 nan 8.150 nan 0.000 0.445 31 I N 0.157 120.557 120.570 -0.284 0.000 2.179 31 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 31 I C 2.881 178.770 176.117 -0.380 0.000 1.088 31 I CA 1.854 62.904 61.300 -0.417 0.000 1.357 31 I CB -0.782 36.793 38.000 -0.707 0.000 1.051 31 I HN 0.560 nan 8.210 nan 0.000 0.409 32 T N -2.296 112.083 114.554 -0.291 0.000 2.788 32 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 32 T C 1.812 176.484 174.700 -0.046 0.000 1.044 32 T CA 1.859 63.895 62.100 -0.106 0.000 1.139 32 T CB -0.803 68.059 68.868 -0.009 0.000 0.867 32 T HN 0.234 nan 8.240 nan 0.000 0.454 33 T N 1.801 116.320 114.554 -0.059 0.000 2.701 33 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 33 T C 2.173 176.852 174.700 -0.034 0.000 1.040 33 T CA 1.250 63.333 62.100 -0.028 0.000 1.147 33 T CB -0.639 68.216 68.868 -0.022 0.000 0.865 33 T HN 0.239 nan 8.240 nan 0.000 0.426 34 V N 1.833 121.713 119.914 -0.057 0.000 2.287 34 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 34 V C 2.540 178.597 176.094 -0.063 0.000 1.053 34 V CA 1.534 63.799 62.300 -0.058 0.000 1.027 34 V CB -0.740 31.049 31.823 -0.057 0.000 0.646 34 V HN 0.435 nan 8.190 nan 0.000 0.447 35 L N -0.161 121.045 121.223 -0.029 0.000 2.131 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 35 L C 2.714 179.635 176.870 0.086 0.000 1.092 35 L CA 1.409 56.301 54.840 0.086 0.000 0.759 35 L CB -0.833 41.321 42.059 0.158 0.000 0.903 35 L HN 0.388 nan 8.230 nan 0.000 0.435 36 A N 0.242 123.092 122.820 0.050 0.000 1.877 36 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 36 A C 2.348 179.937 177.584 0.009 0.000 1.186 36 A CA 1.698 53.768 52.037 0.055 0.000 0.620 36 A CB -0.371 18.656 19.000 0.044 0.000 0.822 36 A HN 0.247 nan 8.150 nan 0.000 0.443 37 K N -1.114 119.269 120.400 -0.029 0.000 2.147 37 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 37 K C 1.888 178.418 176.600 -0.117 0.000 1.049 37 K CA 1.822 58.075 56.287 -0.055 0.000 0.936 37 K CB -0.113 32.354 32.500 -0.055 0.000 0.722 37 K HN 0.563 nan 8.250 nan 0.000 0.446 38 T N -1.136 113.285 114.554 -0.222 0.000 2.983 38 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 38 T C 0.705 175.100 174.700 -0.509 0.000 1.037 38 T CA 0.824 62.638 62.100 -0.476 0.000 1.142 38 T CB 0.013 68.353 68.868 -0.881 0.000 0.876 38 T HN 0.149 nan 8.240 nan 0.000 0.455 39 Y N 0.887 121.205 120.300 0.029 0.000 2.557 39 Y HA 0.529 5.079 4.550 -0.000 0.000 0.247 39 Y C 1.174 177.098 175.900 0.039 0.000 1.164 39 Y CA -0.776 57.345 58.100 0.036 0.000 1.218 39 Y CB 0.242 38.731 38.460 0.048 0.000 1.210 39 Y HN 0.300 nan 8.280 nan 0.000 0.529 40 G N 0.026 108.903 108.800 0.127 0.000 2.767 40 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 40 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 40 G C -0.106 174.868 174.900 0.123 0.000 1.213 40 G CA -0.326 44.835 45.100 0.103 0.000 0.803 40 G HN 0.989 nan 8.290 nan 0.000 0.603 41 G N -0.557 108.302 108.800 0.099 0.000 2.343 41 G HA2 0.763 4.723 3.960 -0.000 0.000 0.289 41 G HA3 0.763 4.723 3.960 -0.000 0.000 0.289 41 G C -0.450 174.504 174.900 0.090 0.000 1.295 41 G CA 0.731 45.898 45.100 0.111 0.000 0.869 41 G HN 2.521 nan 8.290 nan 0.000 0.522 42 A N -0.438 122.440 122.820 0.096 0.000 2.258 42 A HA 0.888 5.208 4.320 -0.000 0.000 0.316 42 A C 0.539 178.163 177.584 0.068 0.000 1.279 42 A CA 0.594 52.677 52.037 0.077 0.000 0.876 42 A CB 0.534 19.582 19.000 0.081 0.000 1.170 42 A HN 2.336 nan 8.150 nan 0.000 0.520 43 A N 3.716 126.565 122.820 0.048 0.000 2.409 43 A HA 0.596 4.916 4.320 -0.000 0.000 0.262 43 A C 0.222 177.826 177.584 0.032 0.000 1.113 43 A CA -0.366 51.690 52.037 0.033 0.000 0.790 43 A CB 0.178 19.192 19.000 0.023 0.000 1.046 43 A HN 0.714 nan 8.150 nan 0.000 0.496 44 R N 1.393 121.907 120.500 0.024 0.000 2.393 44 R HA 0.599 4.939 4.340 -0.000 0.000 0.310 44 R C 0.118 176.431 176.300 0.022 0.000 0.968 44 R CA -0.327 55.785 56.100 0.021 0.000 0.867 44 R CB 1.318 31.626 30.300 0.013 0.000 1.124 44 R HN 0.800 nan 8.270 nan 0.000 0.450 45 A N 2.416 125.255 122.820 0.032 0.000 2.351 45 A HA 0.194 4.513 4.320 -0.000 0.000 0.257 45 A C 0.955 178.583 177.584 0.073 0.000 1.087 45 A CA -0.451 51.624 52.037 0.064 0.000 0.798 45 A CB 0.101 19.140 19.000 0.065 0.000 1.033 45 A HN 0.797 nan 8.150 nan 0.000 0.488 46 F N 1.614 121.558 119.950 -0.010 0.000 2.091 46 F HA -0.304 4.222 4.527 -0.000 0.000 0.299 46 F C 1.927 177.727 175.800 -0.000 0.000 1.103 46 F CA 2.950 60.944 58.000 -0.009 0.000 1.228 46 F CB -0.129 38.865 39.000 -0.010 0.000 0.984 46 F HN 0.738 nan 8.300 nan 0.000 0.477 47 D N -0.594 119.856 120.400 0.083 0.000 2.219 47 D HA -0.206 4.434 4.640 -0.000 0.000 0.205 47 D C 1.846 178.089 176.300 -0.095 0.000 0.970 47 D CA 1.358 55.343 54.000 -0.025 0.000 0.851 47 D CB -1.009 39.852 40.800 0.101 0.000 0.943 47 D HN 0.504 nan 8.370 nan 0.000 0.488 48 Q N 0.028 119.791 119.800 -0.062 0.000 2.084 48 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 48 Q C 2.396 178.339 176.000 -0.095 0.000 0.978 48 Q CA 1.048 56.821 55.803 -0.051 0.000 0.844 48 Q CB -0.131 28.596 28.738 -0.018 0.000 0.898 48 Q HN 0.412 nan 8.270 nan 0.000 0.426 49 I N 0.579 121.055 120.570 -0.157 0.000 2.353 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 49 I C 1.930 177.893 176.117 -0.256 0.000 1.119 49 I CA 0.966 62.156 61.300 -0.183 0.000 1.417 49 I CB -0.154 37.727 38.000 -0.198 0.000 1.078 49 I HN 0.140 nan 8.210 nan 0.000 0.421 50 D N 1.242 121.384 120.400 -0.429 0.000 2.117 50 D HA -0.138 4.501 4.640 -0.000 0.000 0.197 50 D C 0.836 177.024 176.300 -0.186 0.000 0.987 50 D CA 0.989 54.742 54.000 -0.411 0.000 0.829 50 D CB -0.064 40.366 40.800 -0.616 0.000 0.961 50 D HN 0.115 nan 8.370 nan 0.000 0.460 51 N N 0.899 119.518 118.700 -0.134 0.000 2.895 51 N HA 0.255 4.995 4.740 -0.000 0.000 0.277 51 N C -0.859 174.613 175.510 -0.062 0.000 1.185 51 N CA 0.003 53.011 53.050 -0.071 0.000 1.106 51 N CB 0.505 38.967 38.487 -0.042 0.000 1.422 51 N HN 0.123 nan 8.380 nan 0.000 0.521 52 A N 2.243 125.020 122.820 -0.071 0.000 2.450 52 A HA 0.390 4.710 4.320 -0.000 0.000 0.255 52 A C -1.934 175.626 177.584 -0.041 0.000 1.096 52 A CA -0.908 51.092 52.037 -0.062 0.000 0.778 52 A CB 0.087 19.032 19.000 -0.092 0.000 1.031 52 A HN 0.238 nan 8.150 nan 0.000 0.494 53 P HA 0.181 nan 4.420 nan 0.000 0.272 53 P C -0.161 177.130 177.300 -0.016 0.000 1.240 53 P CA -0.297 62.798 63.100 -0.009 0.000 0.791 53 P CB 0.526 32.232 31.700 0.010 0.000 0.978 54 E N 0.814 121.003 120.200 -0.018 0.000 2.349 54 E HA 0.221 4.571 4.350 -0.000 0.000 0.265 54 E C -0.250 176.339 176.600 -0.018 0.000 1.064 54 E CA -0.046 56.338 56.400 -0.026 0.000 0.886 54 E CB 0.735 30.421 29.700 -0.025 0.000 1.036 54 E HN 0.434 nan 8.360 nan 0.000 0.413 55 E N 0.921 121.104 120.200 -0.027 0.000 2.429 55 E HA 0.339 4.689 4.350 -0.000 0.000 0.276 55 E C -1.248 175.331 176.600 -0.034 0.000 0.953 55 E CA -0.710 55.678 56.400 -0.020 0.000 0.787 55 E CB 1.997 31.697 29.700 -0.001 0.000 1.307 55 E HN 0.092 nan 8.360 nan 0.000 0.458 56 K N 0.870 121.251 120.400 -0.031 0.000 2.426 56 K HA 0.679 4.999 4.320 -0.000 0.000 0.254 56 K C -1.791 174.787 176.600 -0.037 0.000 0.936 56 K CA -0.574 55.692 56.287 -0.036 0.000 0.801 56 K CB 1.895 34.378 32.500 -0.028 0.000 1.139 56 K HN 0.453 nan 8.250 nan 0.000 0.424 57 A N 3.459 126.250 122.820 -0.048 0.000 2.357 57 A HA 0.386 4.706 4.320 -0.000 0.000 0.295 57 A C -0.068 177.486 177.584 -0.049 0.000 1.121 57 A CA -0.594 51.415 52.037 -0.047 0.000 0.742 57 A CB 0.550 19.515 19.000 -0.058 0.000 1.181 57 A HN 0.961 nan 8.150 nan 0.000 0.454 58 R N 1.582 122.058 120.500 -0.039 0.000 3.863 58 R HA -0.263 4.077 4.340 -0.000 0.000 0.313 58 R C 1.056 177.329 176.300 -0.045 0.000 1.202 58 R CA 1.276 57.351 56.100 -0.042 0.000 0.852 58 R CB -1.989 28.282 30.300 -0.049 0.000 1.292 58 R HN 2.408 nan 8.270 nan 0.000 0.519 59 G N -0.535 108.241 108.800 -0.039 0.000 2.159 59 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 59 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 59 G C 0.122 175.013 174.900 -0.015 0.000 0.986 59 G CA 0.052 45.134 45.100 -0.030 0.000 0.651 59 G HN 0.327 nan 8.290 nan 0.000 0.523 60 I N 1.265 121.818 120.570 -0.029 0.000 2.474 60 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 60 I C 0.174 176.253 176.117 -0.063 0.000 1.005 60 I CA -0.862 60.416 61.300 -0.037 0.000 1.113 60 I CB 2.138 40.094 38.000 -0.074 0.000 1.289 60 I HN -0.035 nan 8.210 nan 0.000 0.436 61 T N 6.836 121.356 114.554 -0.057 0.000 2.780 61 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 61 T C -0.157 174.482 174.700 -0.102 0.000 0.949 61 T CA -0.020 62.043 62.100 -0.062 0.000 1.074 61 T CB 0.249 69.096 68.868 -0.036 0.000 0.910 61 T HN 0.267 nan 8.240 nan 0.000 0.501 62 I N 3.090 123.597 120.570 -0.105 0.000 2.730 62 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 62 I C -0.431 175.618 176.117 -0.113 0.000 1.089 62 I CA -1.182 60.034 61.300 -0.140 0.000 1.041 62 I CB 2.335 40.233 38.000 -0.169 0.000 1.235 62 I HN 0.437 nan 8.210 nan 0.000 0.423 63 N N 2.645 121.265 118.700 -0.134 0.000 2.437 63 N HA 0.536 5.276 4.740 -0.000 0.000 0.259 63 N C -1.305 174.109 175.510 -0.159 0.000 0.983 63 N CA -0.224 52.758 53.050 -0.114 0.000 0.937 63 N CB 1.490 39.917 38.487 -0.099 0.000 1.122 63 N HN 0.509 nan 8.380 nan 0.000 0.499 64 T N 0.581 115.062 114.554 -0.121 0.000 2.971 64 T HA 0.396 4.746 4.350 -0.000 0.000 0.304 64 T C -0.575 174.045 174.700 -0.132 0.000 1.038 64 T CA -0.592 61.398 62.100 -0.183 0.000 1.007 64 T CB 1.320 70.071 68.868 -0.195 0.000 1.055 64 T HN 0.176 nan 8.240 nan 0.000 0.451 65 S N 2.430 118.014 115.700 -0.193 0.000 2.489 65 S HA 0.484 4.954 4.470 -0.000 0.000 0.291 65 S C -0.758 173.713 174.600 -0.215 0.000 1.151 65 S CA -0.753 57.387 58.200 -0.100 0.000 1.082 65 S CB 0.415 63.570 63.200 -0.075 0.000 1.019 65 S HN 0.588 nan 8.310 nan 0.000 0.492 66 H N 1.662 120.743 119.070 0.020 0.000 2.547 66 H HA 0.579 5.135 4.556 -0.000 0.000 0.342 66 H C -0.319 175.044 175.328 0.058 0.000 1.048 66 H CA -0.574 55.504 56.048 0.049 0.000 1.204 66 H CB 1.510 31.293 29.762 0.036 0.000 1.493 66 H HN 0.482 nan 8.280 nan 0.000 0.511 67 V N 0.501 120.515 119.914 0.167 0.000 3.141 67 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 67 V C -0.628 175.519 176.094 0.087 0.000 1.157 67 V CA -0.997 61.377 62.300 0.122 0.000 1.041 67 V CB 2.914 34.787 31.823 0.084 0.000 1.071 67 V HN 0.784 nan 8.190 nan 0.000 0.441 68 E N 0.850 121.091 120.200 0.067 0.000 2.393 68 E HA 0.796 5.146 4.350 -0.000 0.000 0.273 68 E C -1.959 174.659 176.600 0.031 0.000 0.918 68 E CA -0.677 55.671 56.400 -0.086 0.000 0.773 68 E CB 2.642 32.364 29.700 0.037 0.000 1.275 68 E HN 0.926 nan 8.360 nan 0.000 0.451 69 Y N -1.714 118.562 120.300 -0.039 0.000 2.641 69 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 69 Y C -1.683 174.249 175.900 0.052 0.000 1.174 69 Y CA -1.349 56.768 58.100 0.028 0.000 1.057 69 Y CB 1.280 39.753 38.460 0.020 0.000 1.322 69 Y HN 0.318 nan 8.280 nan 0.000 0.457 70 D N 0.719 121.307 120.400 0.315 0.000 2.481 70 D HA 0.619 5.259 4.640 -0.000 0.000 0.244 70 D C -0.696 175.724 176.300 0.199 0.000 1.057 70 D CA -0.479 53.656 54.000 0.224 0.000 0.848 70 D CB 2.193 43.091 40.800 0.163 0.000 1.388 70 D HN 0.811 nan 8.370 nan 0.000 0.475 71 T N -1.343 113.268 114.554 0.095 0.000 2.948 71 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 71 T C -1.985 172.534 174.700 -0.301 0.000 1.019 71 T CA -1.950 60.048 62.100 -0.170 0.000 1.013 71 T CB 1.655 70.539 68.868 0.027 0.000 1.117 71 T HN -0.035 nan 8.240 nan 0.000 0.533 72 P HA -0.128 nan 4.420 nan 0.000 0.216 72 P C 1.626 178.838 177.300 -0.145 0.000 1.154 72 P CA 1.831 64.751 63.100 -0.301 0.000 0.865 72 P CB -0.122 31.409 31.700 -0.281 0.000 0.789 73 T N -5.284 109.197 114.554 -0.122 0.000 3.037 73 T HA 0.207 4.557 4.350 -0.000 0.000 0.251 73 T C 0.799 175.443 174.700 -0.093 0.000 1.079 73 T CA -0.121 61.930 62.100 -0.082 0.000 1.067 73 T CB 0.101 68.933 68.868 -0.060 0.000 0.948 73 T HN -0.003 nan 8.240 nan 0.000 0.496 74 R N 0.068 120.495 120.500 -0.122 0.000 2.867 74 R HA 0.566 4.906 4.340 -0.000 0.000 0.268 74 R C -1.679 174.464 176.300 -0.261 0.000 1.014 74 R CA -0.859 55.095 56.100 -0.243 0.000 0.946 74 R CB 1.232 31.263 30.300 -0.449 0.000 1.208 74 R HN 0.335 nan 8.270 nan 0.000 0.477 75 H N 0.564 119.388 119.070 -0.411 0.000 2.466 75 H HA 0.418 4.974 4.556 -0.000 0.000 0.338 75 H C -1.477 173.504 175.328 -0.579 0.000 1.091 75 H CA -0.376 55.496 56.048 -0.294 0.000 1.207 75 H CB 0.765 30.474 29.762 -0.088 0.000 1.466 75 H HN 0.405 nan 8.280 nan 0.000 0.493 76 Y N 2.481 122.235 120.300 -0.909 0.000 2.446 76 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 76 Y C -0.205 175.157 175.900 -0.896 0.000 0.984 76 Y CA -0.762 56.809 58.100 -0.881 0.000 1.058 76 Y CB 2.041 39.969 38.460 -0.886 0.000 1.220 76 Y HN 0.824 nan 8.280 nan 0.000 0.455 77 A N 2.817 125.426 122.820 -0.353 0.000 2.304 77 A HA 0.582 4.902 4.320 -0.000 0.000 0.323 77 A C -1.494 176.078 177.584 -0.020 0.000 1.195 77 A CA -0.440 51.564 52.037 -0.056 0.000 0.826 77 A CB 0.563 19.687 19.000 0.206 0.000 1.184 77 A HN 0.779 nan 8.150 nan 0.000 0.496 78 H N 2.314 121.335 119.070 -0.083 0.000 2.840 78 H HA 0.529 5.085 4.556 -0.000 0.000 0.340 78 H C -1.284 174.030 175.328 -0.023 0.000 1.004 78 H CA -0.321 55.713 56.048 -0.023 0.000 1.288 78 H CB 1.658 31.458 29.762 0.064 0.000 1.607 78 H HN 0.696 nan 8.280 nan 0.000 0.522 79 V N 2.532 122.409 119.914 -0.061 0.000 2.630 79 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 79 V C -0.472 175.602 176.094 -0.033 0.000 1.046 79 V CA -0.679 61.539 62.300 -0.137 0.000 0.934 79 V CB 1.876 33.527 31.823 -0.286 0.000 1.003 79 V HN 0.794 nan 8.190 nan 0.000 0.451 80 D N 1.828 122.200 120.400 -0.046 0.000 2.947 80 D HA 0.671 5.311 4.640 -0.000 0.000 0.224 80 D C -1.360 174.863 176.300 -0.128 0.000 1.230 80 D CA -0.067 53.960 54.000 0.045 0.000 0.871 80 D CB 1.988 42.861 40.800 0.122 0.000 1.671 80 D HN 0.976 nan 8.370 nan 0.000 0.507 81 C N 4.383 123.568 119.300 -0.191 0.000 2.634 81 C HA 0.507 4.967 4.460 -0.000 0.000 0.313 81 C C -1.296 173.641 174.990 -0.089 0.000 1.198 81 C CA -1.174 57.626 59.018 -0.364 0.000 1.605 81 C CB 1.851 29.036 27.740 -0.925 0.000 2.196 81 C HN 0.626 nan 8.230 nan 0.000 0.486 82 P HA 0.031 nan 4.420 nan 0.000 0.211 82 P C 0.598 177.941 177.300 0.072 0.000 1.179 82 P CA 1.349 64.449 63.100 -0.000 0.000 0.910 82 P CB 0.075 31.754 31.700 -0.035 0.000 0.785 83 G N -3.022 105.802 108.800 0.040 0.000 2.509 83 G HA2 0.220 4.180 3.960 -0.000 0.000 0.328 83 G HA3 0.220 4.180 3.960 -0.000 0.000 0.328 83 G C 0.159 175.186 174.900 0.211 0.000 1.194 83 G CA -0.114 45.050 45.100 0.106 0.000 0.967 83 G HN 0.137 nan 8.290 nan 0.000 0.488 84 H N 0.710 119.867 119.070 0.145 0.000 2.352 84 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 84 H C 2.521 177.945 175.328 0.160 0.000 1.097 84 H CA 2.710 58.894 56.048 0.227 0.000 1.311 84 H CB -0.022 29.798 29.762 0.096 0.000 1.377 84 H HN 0.451 nan 8.280 nan 0.000 0.504 85 A N 0.425 123.224 122.820 -0.035 0.000 1.972 85 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 85 A C 2.063 179.506 177.584 -0.235 0.000 1.169 85 A CA 1.754 53.702 52.037 -0.149 0.000 0.635 85 A CB -0.355 18.627 19.000 -0.031 0.000 0.810 85 A HN 0.597 nan 8.150 nan 0.000 0.446 86 D N -1.300 118.978 120.400 -0.203 0.000 2.117 86 D HA -0.137 4.502 4.640 -0.000 0.000 0.198 86 D C 1.618 177.673 176.300 -0.408 0.000 0.982 86 D CA 1.331 55.143 54.000 -0.314 0.000 0.828 86 D CB -0.320 40.270 40.800 -0.351 0.000 0.967 86 D HN 0.609 nan 8.370 nan 0.000 0.464 87 Y N 1.127 121.266 120.300 -0.268 0.000 2.200 87 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 87 Y C 2.598 178.273 175.900 -0.375 0.000 1.137 87 Y CA 0.416 58.304 58.100 -0.353 0.000 1.163 87 Y CB -0.655 37.482 38.460 -0.539 0.000 0.988 87 Y HN -0.197 nan 8.280 nan 0.000 0.518 88 V N 0.433 120.177 119.914 -0.284 0.000 2.255 88 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 88 V C 2.115 178.063 176.094 -0.242 0.000 1.051 88 V CA 2.187 64.336 62.300 -0.252 0.000 1.018 88 V CB -0.576 31.091 31.823 -0.259 0.000 0.641 88 V HN 0.385 nan 8.190 nan 0.000 0.445 89 K N -0.044 120.135 120.400 -0.367 0.000 2.057 89 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 89 K C 2.177 178.620 176.600 -0.261 0.000 1.050 89 K CA 1.374 57.408 56.287 -0.421 0.000 0.935 89 K CB -0.376 31.785 32.500 -0.565 0.000 0.715 89 K HN 0.374 nan 8.250 nan 0.000 0.439 90 N N 1.247 119.801 118.700 -0.244 0.000 2.084 90 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 90 N C 1.774 177.208 175.510 -0.126 0.000 1.030 90 N CA 1.406 54.344 53.050 -0.186 0.000 0.849 90 N CB 0.004 38.353 38.487 -0.230 0.000 1.012 90 N HN 0.165 nan 8.380 nan 0.000 0.423 91 M N 0.150 119.680 119.600 -0.116 0.000 2.086 91 M HA -0.135 4.344 4.480 -0.000 0.000 0.261 91 M C 1.932 178.199 176.300 -0.056 0.000 1.067 91 M CA 1.019 56.278 55.300 -0.068 0.000 1.116 91 M CB -0.096 32.467 32.600 -0.061 0.000 1.348 91 M HN 0.099 nan 8.290 nan 0.000 0.407 92 I N 0.262 120.790 120.570 -0.070 0.000 2.179 92 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 92 I C 2.696 178.764 176.117 -0.081 0.000 1.088 92 I CA 2.175 63.441 61.300 -0.055 0.000 1.357 92 I CB -1.906 36.073 38.000 -0.035 0.000 1.051 92 I HN 0.409 nan 8.210 nan 0.000 0.409 93 T N -1.465 113.031 114.554 -0.097 0.000 3.023 93 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 93 T C 1.613 176.276 174.700 -0.062 0.000 1.093 93 T CA 0.805 62.849 62.100 -0.092 0.000 1.129 93 T CB -0.340 68.469 68.868 -0.097 0.000 0.899 93 T HN 0.544 nan 8.240 nan 0.000 0.491 94 G N 0.930 109.699 108.800 -0.051 0.000 2.160 94 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.251 94 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.251 94 G C 1.071 175.960 174.900 -0.018 0.000 1.008 94 G CA 0.376 45.461 45.100 -0.025 0.000 0.724 94 G HN 1.030 nan 8.290 nan 0.000 0.514 95 A N -0.510 122.289 122.820 -0.036 0.000 1.873 95 A HA 0.407 4.727 4.320 -0.000 0.000 0.218 95 A C 1.810 179.404 177.584 0.017 0.000 1.193 95 A CA 2.353 54.378 52.037 -0.019 0.000 0.629 95 A CB -0.269 18.705 19.000 -0.043 0.000 0.826 95 A HN 2.251 nan 8.150 nan 0.000 0.447 96 A N -0.721 122.104 122.820 0.009 0.000 2.318 96 A HA 0.566 4.886 4.320 -0.000 0.000 0.324 96 A C -0.113 177.489 177.584 0.030 0.000 1.170 96 A CA -0.451 51.612 52.037 0.045 0.000 0.810 96 A CB 0.505 19.508 19.000 0.005 0.000 1.198 96 A HN 0.524 nan 8.150 nan 0.000 0.484 97 Q N 1.820 121.653 119.800 0.056 0.000 2.340 97 Q HA 0.559 4.899 4.340 -0.000 0.000 0.249 97 Q C -0.950 175.080 176.000 0.051 0.000 0.957 97 Q CA 0.195 56.031 55.803 0.055 0.000 0.882 97 Q CB 0.543 29.326 28.738 0.075 0.000 1.235 97 Q HN 0.736 nan 8.270 nan 0.000 0.439 98 M N 3.869 123.500 119.600 0.052 0.000 1.996 98 M HA 0.164 4.644 4.480 -0.000 0.000 0.268 98 M C -0.840 175.513 176.300 0.088 0.000 0.888 98 M CA -0.526 54.806 55.300 0.053 0.000 0.939 98 M CB 1.455 34.075 32.600 0.034 0.000 1.736 98 M HN 0.684 nan 8.290 nan 0.000 0.407 99 D N 1.574 122.037 120.400 0.105 0.000 2.264 99 D HA 0.064 4.703 4.640 -0.000 0.000 0.208 99 D C 0.900 177.325 176.300 0.208 0.000 0.966 99 D CA 0.795 54.883 54.000 0.148 0.000 0.864 99 D CB 0.628 41.507 40.800 0.132 0.000 0.933 99 D HN 0.726 nan 8.370 nan 0.000 0.499 100 G N -0.738 108.163 108.800 0.169 0.000 2.703 100 G HA2 0.568 4.528 3.960 -0.000 0.000 0.294 100 G HA3 0.568 4.528 3.960 -0.000 0.000 0.294 100 G C -1.829 173.134 174.900 0.105 0.000 1.451 100 G CA -0.229 44.990 45.100 0.200 0.000 0.869 100 G HN 0.159 nan 8.290 nan 0.000 0.516 101 A N 0.625 123.495 122.820 0.084 0.000 2.386 101 A HA 0.824 5.144 4.320 -0.000 0.000 0.311 101 A C -0.681 176.906 177.584 0.004 0.000 1.068 101 A CA -0.652 51.391 52.037 0.010 0.000 0.743 101 A CB 1.186 20.176 19.000 -0.017 0.000 1.258 101 A HN 0.711 nan 8.150 nan 0.000 0.429 102 I N 2.379 122.942 120.570 -0.012 0.000 2.297 102 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 102 I C -0.526 175.596 176.117 0.009 0.000 1.033 102 I CA -0.478 60.831 61.300 0.015 0.000 1.253 102 I CB 1.234 39.255 38.000 0.035 0.000 1.396 102 I HN 0.559 nan 8.210 nan 0.000 0.476 103 L N 9.071 130.294 121.223 -0.001 0.000 2.278 103 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 103 L C -0.328 176.578 176.870 0.060 0.000 1.072 103 L CA 0.044 54.880 54.840 -0.007 0.000 0.819 103 L CB 0.882 42.908 42.059 -0.055 0.000 1.176 103 L HN 0.276 nan 8.230 nan 0.000 0.435 104 V N 6.312 126.274 119.914 0.080 0.000 2.383 104 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 104 V C -0.164 176.038 176.094 0.180 0.000 1.036 104 V CA -0.556 61.841 62.300 0.163 0.000 0.889 104 V CB 1.408 33.331 31.823 0.168 0.000 0.985 104 V HN 0.506 nan 8.190 nan 0.000 0.459 105 V N 4.276 124.285 119.914 0.158 0.000 2.483 105 V HA 0.641 4.761 4.120 -0.000 0.000 0.297 105 V C 0.419 176.485 176.094 -0.047 0.000 1.027 105 V CA -0.750 61.647 62.300 0.161 0.000 0.855 105 V CB 1.798 33.655 31.823 0.057 0.000 0.995 105 V HN 0.972 nan 8.190 nan 0.000 0.424 106 A N 3.618 126.211 122.820 -0.378 0.000 2.454 106 A HA 0.628 4.948 4.320 -0.000 0.000 0.260 106 A C 1.449 178.836 177.584 -0.329 0.000 1.106 106 A CA 0.402 52.170 52.037 -0.449 0.000 0.780 106 A CB 0.733 19.282 19.000 -0.752 0.000 1.044 106 A HN 1.389 nan 8.150 nan 0.000 0.498 107 A N 2.304 124.996 122.820 -0.214 0.000 2.019 107 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 107 A C 2.026 179.522 177.584 -0.148 0.000 1.164 107 A CA 2.080 54.022 52.037 -0.159 0.000 0.644 107 A CB -0.884 18.037 19.000 -0.131 0.000 0.805 107 A HN 1.275 nan 8.150 nan 0.000 0.449 108 T N -3.711 110.742 114.554 -0.169 0.000 3.160 108 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 108 T C 0.652 175.269 174.700 -0.138 0.000 1.147 108 T CA 1.374 63.394 62.100 -0.133 0.000 1.064 108 T CB -0.105 68.691 68.868 -0.120 0.000 0.949 108 T HN 0.473 nan 8.240 nan 0.000 0.526 109 D N -0.009 120.275 120.400 -0.192 0.000 2.461 109 D HA 0.435 5.075 4.640 -0.000 0.000 0.266 109 D C 1.122 177.356 176.300 -0.110 0.000 1.085 109 D CA 0.691 54.600 54.000 -0.151 0.000 0.887 109 D CB 0.667 41.356 40.800 -0.186 0.000 1.309 109 D HN 0.568 nan 8.370 nan 0.000 0.498 110 G N 0.992 109.716 108.800 -0.126 0.000 2.760 110 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 110 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 110 G C -2.618 172.271 174.900 -0.017 0.000 1.359 110 G CA -1.147 43.911 45.100 -0.069 0.000 0.861 110 G HN -0.015 nan 8.290 nan 0.000 0.541 111 P HA 0.371 nan 4.420 nan 0.000 0.265 111 P C 0.171 177.442 177.300 -0.049 0.000 1.193 111 P CA 0.265 63.366 63.100 0.002 0.000 0.765 111 P CB 0.495 32.192 31.700 -0.005 0.000 0.823 112 M N 4.488 124.013 119.600 -0.127 0.000 2.796 112 M HA 0.335 4.815 4.480 -0.000 0.000 0.303 112 M C -1.668 174.484 176.300 -0.246 0.000 1.240 112 M CA -2.687 52.415 55.300 -0.330 0.000 0.831 112 M CB 0.626 32.698 32.600 -0.880 0.000 1.750 112 M HN 0.041 nan 8.290 nan 0.000 0.484 113 P HA -0.190 nan 4.420 nan 0.000 0.217 113 P C 0.965 178.234 177.300 -0.051 0.000 1.158 113 P CA 1.884 64.947 63.100 -0.062 0.000 0.887 113 P CB 0.149 31.842 31.700 -0.011 0.000 0.792 114 Q N -1.796 118.043 119.800 0.065 0.000 2.297 114 Q HA -0.067 4.272 4.340 -0.000 0.000 0.204 114 Q C 1.931 177.695 176.000 -0.394 0.000 0.962 114 Q CA 1.374 57.012 55.803 -0.275 0.000 0.879 114 Q CB -0.575 27.820 28.738 -0.572 0.000 0.947 114 Q HN 0.300 nan 8.270 nan 0.000 0.462 115 T N 0.491 114.916 114.554 -0.216 0.000 2.746 115 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 115 T C 1.660 176.293 174.700 -0.111 0.000 1.039 115 T CA 1.299 63.289 62.100 -0.184 0.000 1.142 115 T CB -0.119 68.688 68.868 -0.102 0.000 0.866 115 T HN 0.281 nan 8.240 nan 0.000 0.444 116 R N 0.957 121.410 120.500 -0.079 0.000 2.062 116 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 116 R C 2.416 178.644 176.300 -0.121 0.000 1.136 116 R CA 1.573 57.638 56.100 -0.058 0.000 0.948 116 R CB -0.167 30.141 30.300 0.014 0.000 0.845 116 R HN 0.390 nan 8.270 nan 0.000 0.430 117 E N -0.638 119.539 120.200 -0.038 0.000 2.085 117 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 117 E C 1.841 178.531 176.600 0.150 0.000 0.994 117 E CA 1.819 58.261 56.400 0.070 0.000 0.801 117 E CB -0.044 29.780 29.700 0.206 0.000 0.743 117 E HN 0.577 nan 8.360 nan 0.000 0.453 118 H N -0.677 118.369 119.070 -0.040 0.000 2.423 118 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 118 H C 2.159 177.425 175.328 -0.104 0.000 1.075 118 H CA 0.890 56.898 56.048 -0.067 0.000 1.342 118 H CB 0.136 29.824 29.762 -0.122 0.000 1.395 118 H HN 0.208 nan 8.280 nan 0.000 0.530 119 I N 0.672 121.222 120.570 -0.033 0.000 2.286 119 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 119 I C 2.575 178.622 176.117 -0.117 0.000 1.104 119 I CA 0.663 61.906 61.300 -0.094 0.000 1.397 119 I CB -0.059 37.878 38.000 -0.106 0.000 1.072 119 I HN 0.223 nan 8.210 nan 0.000 0.417 120 L N 0.700 121.676 121.223 -0.412 0.000 1.994 120 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 120 L C 2.517 179.346 176.870 -0.069 0.000 1.071 120 L CA 1.613 56.181 54.840 -0.453 0.000 0.745 120 L CB -0.143 41.615 42.059 -0.503 0.000 0.892 120 L HN 0.172 nan 8.230 nan 0.000 0.431 121 L N -0.334 120.877 121.223 -0.020 0.000 2.046 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 121 L C 2.657 179.559 176.870 0.055 0.000 1.077 121 L CA 1.321 56.178 54.840 0.028 0.000 0.747 121 L CB -1.281 40.785 42.059 0.012 0.000 0.896 121 L HN 0.448 nan 8.230 nan 0.000 0.432 122 G N 0.022 108.865 108.800 0.072 0.000 2.476 122 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 122 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 122 G C 1.670 176.717 174.900 0.245 0.000 1.164 122 G CA 1.116 46.301 45.100 0.143 0.000 0.768 122 G HN 0.232 nan 8.290 nan 0.000 0.560 123 R N 0.134 120.810 120.500 0.293 0.000 2.066 123 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 123 R C 2.597 178.934 176.300 0.062 0.000 1.131 123 R CA 1.596 57.775 56.100 0.133 0.000 0.955 123 R CB -0.707 29.659 30.300 0.110 0.000 0.851 123 R HN 0.277 nan 8.270 nan 0.000 0.432 124 Q N 0.140 119.990 119.800 0.083 0.000 2.084 124 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 124 Q C 2.016 178.055 176.000 0.066 0.000 0.978 124 Q CA 2.037 57.885 55.803 0.075 0.000 0.844 124 Q CB -0.365 28.425 28.738 0.087 0.000 0.898 124 Q HN 0.481 nan 8.270 nan 0.000 0.426 125 V N -3.528 116.423 119.914 0.062 0.000 3.461 125 V HA 0.357 4.477 4.120 -0.000 0.000 0.267 125 V C 1.141 177.262 176.094 0.044 0.000 1.186 125 V CA 1.211 63.541 62.300 0.049 0.000 1.154 125 V CB 0.007 31.850 31.823 0.033 0.000 0.802 125 V HN 0.404 nan 8.190 nan 0.000 0.474 126 G N -0.224 108.604 108.800 0.046 0.000 2.148 126 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.203 126 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.203 126 G C -0.022 174.908 174.900 0.049 0.000 0.993 126 G CA -0.170 44.948 45.100 0.030 0.000 0.661 126 G HN 0.825 nan 8.290 nan 0.000 0.518 127 V N 2.488 122.463 119.914 0.101 0.000 2.458 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.287 127 V C 0.366 176.547 176.094 0.145 0.000 1.009 127 V CA 0.030 62.409 62.300 0.132 0.000 1.091 127 V CB 0.950 32.868 31.823 0.158 0.000 0.960 127 V HN 0.319 nan 8.190 nan 0.000 0.476 128 P HA -0.060 nan 4.420 nan 0.000 0.219 128 P C -0.266 176.732 177.300 -0.502 0.000 1.150 128 P CA 1.162 64.098 63.100 -0.274 0.000 0.814 128 P CB 0.302 31.830 31.700 -0.285 0.000 0.787 129 Y N -1.063 119.396 120.300 0.265 0.000 2.470 129 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 129 Y C 0.206 176.232 175.900 0.211 0.000 1.021 129 Y CA -0.982 57.296 58.100 0.297 0.000 1.025 129 Y CB 1.903 40.473 38.460 0.183 0.000 1.266 129 Y HN -0.292 nan 8.280 nan 0.000 0.448 130 I N 4.415 125.152 120.570 0.279 0.000 2.498 130 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 130 I C -0.873 175.253 176.117 0.016 0.000 1.032 130 I CA -0.642 60.661 61.300 0.005 0.000 1.073 130 I CB 1.848 39.612 38.000 -0.392 0.000 1.251 130 I HN 0.485 nan 8.210 nan 0.000 0.426 131 I N 6.015 126.576 120.570 -0.015 0.000 2.493 131 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 131 I C -0.498 175.568 176.117 -0.084 0.000 0.998 131 I CA -0.910 60.315 61.300 -0.125 0.000 1.137 131 I CB 2.237 40.208 38.000 -0.048 0.000 1.310 131 I HN 0.164 nan 8.210 nan 0.000 0.445 132 V N 5.481 125.323 119.914 -0.121 0.000 2.547 132 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 132 V C -0.885 175.235 176.094 0.044 0.000 1.040 132 V CA -0.642 61.632 62.300 -0.043 0.000 0.913 132 V CB 1.845 33.615 31.823 -0.089 0.000 0.992 132 V HN 0.453 nan 8.190 nan 0.000 0.449 133 F N 4.824 124.744 119.950 -0.049 0.000 2.430 133 F HA 0.487 5.014 4.527 -0.000 0.000 0.362 133 F C -0.255 175.533 175.800 -0.020 0.000 1.103 133 F CA -0.577 57.410 58.000 -0.021 0.000 1.045 133 F CB 0.931 39.931 39.000 0.001 0.000 1.276 133 F HN 0.351 nan 8.300 nan 0.000 0.444 134 L N 6.124 127.095 121.223 -0.419 0.000 2.485 134 L HA 0.124 4.463 4.340 -0.000 0.000 0.279 134 L C -0.192 176.397 176.870 -0.470 0.000 1.124 134 L CA 0.155 54.805 54.840 -0.317 0.000 0.888 134 L CB -0.232 41.678 42.059 -0.249 0.000 1.217 134 L HN 0.651 nan 8.230 nan 0.000 0.464 135 N N 3.717 122.285 118.700 -0.220 0.000 2.447 135 N HA 0.211 4.951 4.740 -0.000 0.000 0.271 135 N C -0.048 175.363 175.510 -0.166 0.000 1.226 135 N CA -0.281 52.697 53.050 -0.120 0.000 0.980 135 N CB 0.790 39.372 38.487 0.158 0.000 1.206 135 N HN 0.397 nan 8.380 nan 0.000 0.558 136 K N -0.549 119.748 120.400 -0.171 0.000 3.088 136 K HA -0.215 4.105 4.320 -0.000 0.000 0.273 136 K C 0.393 176.846 176.600 -0.246 0.000 1.111 136 K CA 0.440 56.597 56.287 -0.217 0.000 0.803 136 K CB -2.353 30.051 32.500 -0.161 0.000 1.226 136 K HN 0.452 nan 8.250 nan 0.000 0.485 137 C N 1.700 120.821 119.300 -0.298 0.000 2.449 137 C HA -0.086 4.374 4.460 -0.000 0.000 0.283 137 C C 2.248 177.146 174.990 -0.153 0.000 1.453 137 C CA 1.017 59.932 59.018 -0.172 0.000 1.779 137 C CB -0.838 26.883 27.740 -0.033 0.000 1.779 137 C HN 0.624 nan 8.230 nan 0.000 0.546 138 D N 0.389 120.533 120.400 -0.427 0.000 2.350 138 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 138 D C 1.591 177.845 176.300 -0.077 0.000 0.968 138 D CA 0.933 54.780 54.000 -0.255 0.000 0.894 138 D CB -0.261 40.248 40.800 -0.485 0.000 0.909 138 D HN 0.449 nan 8.370 nan 0.000 0.520 139 M N 0.497 120.036 119.600 -0.101 0.000 2.371 139 M HA 0.173 4.653 4.480 -0.000 0.000 0.246 139 M C -0.027 176.252 176.300 -0.035 0.000 1.103 139 M CA 0.096 55.358 55.300 -0.062 0.000 1.010 139 M CB 1.693 34.242 32.600 -0.085 0.000 1.457 139 M HN -0.192 nan 8.290 nan 0.000 0.486 140 V N 0.982 120.884 119.914 -0.019 0.000 2.483 140 V HA 0.253 4.373 4.120 -0.000 0.000 0.297 140 V C -1.103 175.007 176.094 0.026 0.000 1.027 140 V CA -0.643 61.653 62.300 -0.007 0.000 0.855 140 V CB 2.224 34.031 31.823 -0.026 0.000 0.995 140 V HN 0.069 nan 8.190 nan 0.000 0.424 141 D N 3.335 123.747 120.400 0.019 0.000 2.634 141 D HA 0.324 4.964 4.640 -0.000 0.000 0.318 141 D C -0.864 175.441 176.300 0.009 0.000 1.226 141 D CA -0.011 54.004 54.000 0.025 0.000 0.899 141 D CB 0.313 41.128 40.800 0.025 0.000 1.025 141 D HN 0.495 nan 8.370 nan 0.000 0.501 142 D N 1.673 122.076 120.400 0.005 0.000 2.337 142 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 142 D C 0.945 177.241 176.300 -0.006 0.000 1.331 142 D CA -0.278 53.720 54.000 -0.004 0.000 0.967 142 D CB 1.315 42.109 40.800 -0.010 0.000 1.382 142 D HN 0.114 nan 8.370 nan 0.000 0.549 143 E N 2.455 122.651 120.200 -0.005 0.000 2.070 143 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 143 E C 1.252 177.845 176.600 -0.012 0.000 1.004 143 E CA 1.821 58.217 56.400 -0.008 0.000 0.805 143 E CB 0.213 29.909 29.700 -0.008 0.000 0.744 143 E HN 0.574 nan 8.360 nan 0.000 0.451 144 E N -0.709 119.484 120.200 -0.012 0.000 2.085 144 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 144 E C 1.979 178.568 176.600 -0.018 0.000 0.994 144 E CA 1.168 57.560 56.400 -0.014 0.000 0.801 144 E CB -0.265 29.428 29.700 -0.012 0.000 0.743 144 E HN 0.271 nan 8.360 nan 0.000 0.453 145 L N 0.592 121.803 121.223 -0.020 0.000 2.017 145 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 145 L C 1.896 178.747 176.870 -0.032 0.000 1.073 145 L CA 1.641 56.465 54.840 -0.026 0.000 0.745 145 L CB -0.356 41.686 42.059 -0.027 0.000 0.894 145 L HN 0.175 nan 8.230 nan 0.000 0.432 146 L N -0.788 120.417 121.223 -0.030 0.000 2.046 146 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 146 L C 2.537 179.384 176.870 -0.037 0.000 1.077 146 L CA 1.622 56.440 54.840 -0.038 0.000 0.747 146 L CB -0.772 41.269 42.059 -0.030 0.000 0.896 146 L HN 0.375 nan 8.230 nan 0.000 0.432 147 E N 0.120 120.303 120.200 -0.028 0.000 2.110 147 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 147 E C 2.108 178.692 176.600 -0.026 0.000 0.988 147 E CA 1.111 57.496 56.400 -0.026 0.000 0.804 147 E CB -0.154 29.535 29.700 -0.019 0.000 0.745 147 E HN 0.264 nan 8.360 nan 0.000 0.458 148 L N 0.761 121.969 121.223 -0.025 0.000 1.994 148 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 148 L C 2.246 179.099 176.870 -0.028 0.000 1.071 148 L CA 1.450 56.276 54.840 -0.024 0.000 0.745 148 L CB -0.432 41.613 42.059 -0.023 0.000 0.892 148 L HN -0.072 nan 8.230 nan 0.000 0.431 149 V N 0.071 119.963 119.914 -0.036 0.000 2.287 149 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 149 V C 2.540 178.611 176.094 -0.039 0.000 1.053 149 V CA 2.180 64.455 62.300 -0.042 0.000 1.027 149 V CB -0.802 30.986 31.823 -0.058 0.000 0.646 149 V HN 0.530 nan 8.190 nan 0.000 0.447 150 E N -0.262 119.912 120.200 -0.043 0.000 2.085 150 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 150 E C 2.237 178.818 176.600 -0.031 0.000 0.994 150 E CA 1.678 58.051 56.400 -0.044 0.000 0.801 150 E CB -0.267 29.404 29.700 -0.048 0.000 0.743 150 E HN 0.566 nan 8.360 nan 0.000 0.453 151 M N 0.592 120.178 119.600 -0.023 0.000 2.117 151 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 151 M C 2.110 178.405 176.300 -0.008 0.000 1.065 151 M CA 1.146 56.438 55.300 -0.014 0.000 1.114 151 M CB -0.201 32.392 32.600 -0.012 0.000 1.361 151 M HN -0.027 nan 8.290 nan 0.000 0.408 152 E N 0.346 120.540 120.200 -0.010 0.000 2.058 152 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 152 E C 2.270 178.874 176.600 0.006 0.000 0.997 152 E CA 1.286 57.684 56.400 -0.003 0.000 0.801 152 E CB -0.730 28.965 29.700 -0.010 0.000 0.746 152 E HN 0.346 nan 8.360 nan 0.000 0.450 153 V N 1.893 121.804 119.914 -0.005 0.000 2.287 153 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 153 V C 2.426 178.527 176.094 0.012 0.000 1.053 153 V CA 2.065 64.365 62.300 -0.001 0.000 1.027 153 V CB -0.534 31.274 31.823 -0.024 0.000 0.646 153 V HN 0.232 nan 8.190 nan 0.000 0.447 154 R N -0.088 120.413 120.500 0.003 0.000 2.105 154 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 154 R C 2.250 178.575 176.300 0.041 0.000 1.135 154 R CA 1.782 57.892 56.100 0.017 0.000 0.967 154 R CB -0.379 29.924 30.300 0.004 0.000 0.861 154 R HN 0.609 nan 8.270 nan 0.000 0.442 155 E N 0.696 120.915 120.200 0.032 0.000 2.072 155 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 155 E C 1.914 178.549 176.600 0.058 0.000 0.985 155 E CA 0.782 57.202 56.400 0.034 0.000 0.801 155 E CB -0.067 29.643 29.700 0.018 0.000 0.750 155 E HN 0.069 nan 8.360 nan 0.000 0.452 156 L N 0.908 122.177 121.223 0.078 0.000 2.046 156 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 156 L C 1.935 178.949 176.870 0.240 0.000 1.077 156 L CA 1.544 56.471 54.840 0.145 0.000 0.747 156 L CB -0.332 41.803 42.059 0.126 0.000 0.896 156 L HN 0.142 nan 8.230 nan 0.000 0.432 157 L N -1.362 119.971 121.223 0.184 0.000 2.017 157 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 157 L C 2.460 179.519 176.870 0.316 0.000 1.073 157 L CA 1.437 56.433 54.840 0.259 0.000 0.745 157 L CB -0.653 41.492 42.059 0.144 0.000 0.894 157 L HN 0.198 nan 8.230 nan 0.000 0.432 158 S N -0.704 115.102 115.700 0.178 0.000 2.419 158 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 158 S C 1.860 176.483 174.600 0.038 0.000 1.016 158 S CA 1.053 59.321 58.200 0.113 0.000 0.974 158 S CB -0.191 63.047 63.200 0.063 0.000 0.786 158 S HN 0.465 nan 8.310 nan 0.000 0.492 159 Q N -0.646 119.143 119.800 -0.019 0.000 2.291 159 Q HA -0.069 4.270 4.340 -0.000 0.000 0.205 159 Q C 0.301 176.021 176.000 -0.468 0.000 0.970 159 Q CA 1.027 56.674 55.803 -0.260 0.000 0.876 159 Q CB -0.116 28.400 28.738 -0.369 0.000 0.935 159 Q HN 0.643 nan 8.270 nan 0.000 0.455 160 Y N 0.169 120.533 120.300 0.107 0.000 2.720 160 Y HA 0.116 4.666 4.550 -0.000 0.000 0.277 160 Y C -0.414 175.471 175.900 -0.025 0.000 1.144 160 Y CA -0.499 57.655 58.100 0.091 0.000 1.221 160 Y CB 0.382 38.962 38.460 0.200 0.000 1.163 160 Y HN 0.044 nan 8.280 nan 0.000 0.537 161 D N -0.879 119.533 120.400 0.019 0.000 2.981 161 D HA -0.232 4.408 4.640 -0.000 0.000 0.223 161 D C -0.613 175.583 176.300 -0.173 0.000 1.151 161 D CA 0.841 54.790 54.000 -0.085 0.000 0.827 161 D CB -1.531 39.182 40.800 -0.144 0.000 1.101 161 D HN 0.236 nan 8.370 nan 0.000 0.426 162 F N 0.442 120.441 119.950 0.082 0.000 2.397 162 F HA 0.339 4.866 4.527 -0.000 0.000 0.331 162 F C -1.449 174.399 175.800 0.081 0.000 1.090 162 F CA -2.116 55.933 58.000 0.083 0.000 1.065 162 F CB 0.821 39.882 39.000 0.101 0.000 1.184 162 F HN -0.288 nan 8.300 nan 0.000 0.499 163 P HA 0.073 nan 4.420 nan 0.000 0.241 163 P C 0.749 178.158 177.300 0.182 0.000 1.760 163 P CA 0.268 63.492 63.100 0.208 0.000 1.081 163 P CB 0.062 31.898 31.700 0.227 0.000 1.975 164 G N 2.831 111.722 108.800 0.152 0.000 2.505 164 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 164 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 164 G C 1.073 176.006 174.900 0.055 0.000 1.145 164 G CA 0.602 45.760 45.100 0.096 0.000 0.761 164 G HN 0.264 nan 8.290 nan 0.000 0.571 165 D N 0.573 121.008 120.400 0.059 0.000 2.264 165 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 165 D C 1.326 177.650 176.300 0.041 0.000 0.966 165 D CA 0.754 54.778 54.000 0.040 0.000 0.864 165 D CB 0.006 40.832 40.800 0.043 0.000 0.933 165 D HN 0.287 nan 8.370 nan 0.000 0.499 166 D N -0.404 120.039 120.400 0.071 0.000 2.395 166 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 166 D C 0.624 176.944 176.300 0.033 0.000 1.110 166 D CA 0.136 54.187 54.000 0.085 0.000 0.835 166 D CB 0.499 41.395 40.800 0.159 0.000 0.965 166 D HN 0.107 nan 8.370 nan 0.000 0.505 167 T N 0.462 114.995 114.554 -0.036 0.000 2.869 167 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 167 T C -2.744 171.725 174.700 -0.385 0.000 0.987 167 T CA -1.611 60.353 62.100 -0.227 0.000 1.109 167 T CB 1.771 70.558 68.868 -0.136 0.000 0.932 167 T HN -0.294 nan 8.240 nan 0.000 0.518 168 P HA 0.384 nan 4.420 nan 0.000 0.271 168 P C -0.785 176.167 177.300 -0.581 0.000 1.220 168 P CA -0.212 62.363 63.100 -0.876 0.000 0.768 168 P CB 0.319 31.024 31.700 -1.658 0.000 0.848 169 I N 3.372 123.695 120.570 -0.412 0.000 2.439 169 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 169 I C -0.452 175.562 176.117 -0.173 0.000 1.023 169 I CA -0.984 60.172 61.300 -0.239 0.000 1.100 169 I CB 1.794 39.696 38.000 -0.164 0.000 1.238 169 I HN -0.041 nan 8.210 nan 0.000 0.445 170 V N 6.733 126.573 119.914 -0.122 0.000 2.439 170 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 170 V C 0.436 176.372 176.094 -0.264 0.000 1.039 170 V CA -0.642 61.630 62.300 -0.048 0.000 0.913 170 V CB 1.429 33.356 31.823 0.174 0.000 0.983 170 V HN 0.647 nan 8.190 nan 0.000 0.460 171 R N 2.928 123.329 120.500 -0.164 0.000 2.254 171 R HA 0.676 5.016 4.340 -0.000 0.000 0.318 171 R C 0.316 176.532 176.300 -0.141 0.000 1.031 171 R CA -0.047 55.938 56.100 -0.190 0.000 0.905 171 R CB 1.527 31.806 30.300 -0.034 0.000 1.050 171 R HN 0.965 nan 8.270 nan 0.000 0.456 172 G N -0.195 108.386 108.800 -0.365 0.000 2.682 172 G HA2 0.348 4.308 3.960 -0.000 0.000 0.303 172 G HA3 0.348 4.308 3.960 -0.000 0.000 0.303 172 G C -1.512 173.236 174.900 -0.254 0.000 1.341 172 G CA -0.379 44.697 45.100 -0.041 0.000 0.784 172 G HN 0.355 nan 8.290 nan 0.000 0.497 173 S N -1.013 114.576 115.700 -0.187 0.000 2.721 173 S HA 0.551 5.021 4.470 -0.000 0.000 0.264 173 S C 1.008 175.556 174.600 -0.086 0.000 1.161 173 S CA 0.614 58.522 58.200 -0.486 0.000 1.113 173 S CB 0.855 63.168 63.200 -1.478 0.000 1.079 173 S HN 1.559 nan 8.310 nan 0.000 0.479 174 A N 4.488 127.348 122.820 0.066 0.000 1.933 174 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 174 A C 1.886 179.442 177.584 -0.046 0.000 1.175 174 A CA 1.395 53.444 52.037 0.019 0.000 0.628 174 A CB -0.615 18.391 19.000 0.011 0.000 0.814 174 A HN 0.800 nan 8.150 nan 0.000 0.444 175 L N -0.328 120.836 121.223 -0.099 0.000 1.994 175 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 175 L C 2.166 178.974 176.870 -0.103 0.000 1.071 175 L CA 2.067 56.838 54.840 -0.114 0.000 0.745 175 L CB -0.494 41.478 42.059 -0.146 0.000 0.892 175 L HN 0.159 nan 8.230 nan 0.000 0.431 176 K N -0.117 120.181 120.400 -0.171 0.000 2.057 176 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 176 K C 2.105 178.740 176.600 0.060 0.000 1.049 176 K CA 1.372 57.608 56.287 -0.084 0.000 0.931 176 K CB -0.838 31.506 32.500 -0.261 0.000 0.714 176 K HN 0.460 nan 8.250 nan 0.000 0.440 177 A N 1.510 124.378 122.820 0.079 0.000 1.877 177 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 177 A C 2.216 179.829 177.584 0.048 0.000 1.186 177 A CA 1.298 53.408 52.037 0.122 0.000 0.620 177 A CB -0.663 18.413 19.000 0.128 0.000 0.822 177 A HN 0.220 nan 8.150 nan 0.000 0.443 178 L N 0.231 121.460 121.223 0.011 0.000 2.127 178 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 178 L C 1.884 178.757 176.870 0.006 0.000 1.089 178 L CA 2.202 57.042 54.840 -0.000 0.000 0.757 178 L CB -0.541 41.513 42.059 -0.008 0.000 0.899 178 L HN 0.522 nan 8.230 nan 0.000 0.434 179 E N -1.074 119.131 120.200 0.008 0.000 2.502 179 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 179 E C 1.370 177.987 176.600 0.029 0.000 1.062 179 E CA 0.524 56.931 56.400 0.012 0.000 0.867 179 E CB -0.076 29.627 29.700 0.005 0.000 0.888 179 E HN 0.650 nan 8.360 nan 0.000 0.510 180 G N 2.122 110.946 108.800 0.040 0.000 2.176 180 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 180 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 180 G C 0.033 174.969 174.900 0.061 0.000 0.986 180 G CA 0.074 45.198 45.100 0.040 0.000 0.643 180 G HN 0.333 nan 8.290 nan 0.000 0.522 181 D N 1.229 121.692 120.400 0.106 0.000 2.368 181 D HA 0.497 5.137 4.640 -0.000 0.000 0.268 181 D C 1.693 178.061 176.300 0.112 0.000 1.298 181 D CA 0.726 54.809 54.000 0.139 0.000 0.938 181 D CB 0.734 41.707 40.800 0.288 0.000 1.101 181 D HN 0.522 nan 8.370 nan 0.000 0.509 182 A N 5.420 128.264 122.820 0.041 0.000 1.948 182 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 182 A C 1.924 179.492 177.584 -0.027 0.000 1.177 182 A CA 1.259 53.299 52.037 0.005 0.000 0.636 182 A CB -0.262 18.726 19.000 -0.019 0.000 0.815 182 A HN 0.694 nan 8.150 nan 0.000 0.449 183 E N -1.068 119.071 120.200 -0.101 0.000 2.077 183 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 183 E C 1.847 178.286 176.600 -0.269 0.000 0.989 183 E CA 1.427 57.668 56.400 -0.266 0.000 0.800 183 E CB -0.338 29.074 29.700 -0.480 0.000 0.746 183 E HN 0.948 nan 8.360 nan 0.000 0.452 184 W N 1.374 122.683 121.300 0.014 0.000 2.523 184 W HA 0.017 4.677 4.660 -0.000 0.000 0.278 184 W C 2.252 178.797 176.519 0.044 0.000 1.236 184 W CA -0.038 57.327 57.345 0.035 0.000 1.306 184 W CB 0.041 29.523 29.460 0.036 0.000 1.101 184 W HN 0.084 nan 8.180 nan 0.000 0.577 185 E N 0.551 120.880 120.200 0.214 0.000 2.110 185 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 185 E C 2.309 178.963 176.600 0.090 0.000 0.988 185 E CA 1.232 57.704 56.400 0.120 0.000 0.804 185 E CB -0.313 29.421 29.700 0.055 0.000 0.745 185 E HN 0.238 nan 8.360 nan 0.000 0.458 186 A N 1.392 124.250 122.820 0.062 0.000 2.024 186 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 186 A C 1.846 179.481 177.584 0.085 0.000 1.164 186 A CA 1.247 53.306 52.037 0.036 0.000 0.643 186 A CB -0.151 18.841 19.000 -0.013 0.000 0.806 186 A HN -0.021 nan 8.150 nan 0.000 0.451 187 K N -0.165 120.330 120.400 0.159 0.000 2.217 187 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 187 K C 1.665 178.433 176.600 0.280 0.000 1.051 187 K CA 0.569 57.000 56.287 0.241 0.000 0.952 187 K CB -0.470 32.246 32.500 0.360 0.000 0.736 187 K HN 0.455 nan 8.250 nan 0.000 0.453 188 I N 1.005 121.699 120.570 0.207 0.000 2.315 188 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 188 I C 2.188 178.345 176.117 0.066 0.000 1.117 188 I CA 0.991 62.349 61.300 0.096 0.000 1.404 188 I CB -0.895 37.111 38.000 0.009 0.000 1.071 188 I HN 0.046 nan 8.210 nan 0.000 0.419 189 L N 0.259 121.524 121.223 0.071 0.000 2.141 189 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 189 L C 2.547 179.456 176.870 0.066 0.000 1.094 189 L CA 1.164 56.047 54.840 0.072 0.000 0.763 189 L CB -0.439 41.653 42.059 0.055 0.000 0.908 189 L HN 0.315 nan 8.230 nan 0.000 0.437 190 E N 0.521 120.769 120.200 0.080 0.000 2.072 190 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 190 E C 2.233 178.910 176.600 0.127 0.000 0.985 190 E CA 1.095 57.526 56.400 0.051 0.000 0.801 190 E CB 0.008 29.779 29.700 0.119 0.000 0.750 190 E HN 0.285 nan 8.360 nan 0.000 0.452 191 L N 1.115 122.479 121.223 0.235 0.000 2.012 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 191 L C 2.319 179.288 176.870 0.165 0.000 1.073 191 L CA 2.395 57.405 54.840 0.284 0.000 0.748 191 L CB -0.823 41.363 42.059 0.211 0.000 0.891 191 L HN 0.169 nan 8.230 nan 0.000 0.431 192 A N -0.648 122.209 122.820 0.062 0.000 2.019 192 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 192 A C 2.304 179.920 177.584 0.053 0.000 1.164 192 A CA 1.439 53.490 52.037 0.023 0.000 0.644 192 A CB -1.520 17.497 19.000 0.029 0.000 0.805 192 A HN 0.573 nan 8.150 nan 0.000 0.449 193 G N -1.408 107.397 108.800 0.008 0.000 2.408 193 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.217 193 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.217 193 G C 1.258 176.106 174.900 -0.087 0.000 1.150 193 G CA 0.965 46.013 45.100 -0.086 0.000 0.776 193 G HN 0.420 nan 8.290 nan 0.000 0.542 194 F N 0.658 120.650 119.950 0.069 0.000 2.259 194 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 194 F C 2.553 178.423 175.800 0.117 0.000 1.088 194 F CA 0.304 58.352 58.000 0.081 0.000 1.358 194 F CB -0.271 38.748 39.000 0.032 0.000 1.040 194 F HN 0.021 nan 8.300 nan 0.000 0.505 195 L N -0.486 120.881 121.223 0.240 0.000 2.017 195 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 195 L C 2.130 179.157 176.870 0.263 0.000 1.073 195 L CA 1.340 56.282 54.840 0.170 0.000 0.745 195 L CB -0.664 41.326 42.059 -0.115 0.000 0.894 195 L HN 0.026 nan 8.230 nan 0.000 0.432 196 D N -0.303 120.240 120.400 0.238 0.000 2.097 196 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 196 D C 2.354 178.736 176.300 0.136 0.000 0.989 196 D CA 1.882 56.005 54.000 0.205 0.000 0.827 196 D CB -0.044 40.828 40.800 0.120 0.000 0.966 196 D HN 0.354 nan 8.370 nan 0.000 0.456 197 S N -1.439 114.346 115.700 0.141 0.000 2.486 197 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 197 S C 1.928 176.636 174.600 0.180 0.000 1.011 197 S CA -0.098 58.180 58.200 0.130 0.000 0.921 197 S CB -0.266 62.997 63.200 0.105 0.000 0.785 197 S HN 0.304 nan 8.310 nan 0.000 0.517 198 Y N 1.740 122.103 120.300 0.105 0.000 2.503 198 Y HA 0.501 5.051 4.550 -0.000 0.000 0.277 198 Y C 0.357 176.176 175.900 -0.135 0.000 1.102 198 Y CA -0.456 57.665 58.100 0.035 0.000 1.261 198 Y CB 0.300 38.835 38.460 0.125 0.000 1.096 198 Y HN 0.132 nan 8.280 nan 0.000 0.546 199 I N 5.105 125.671 120.570 -0.006 0.000 2.301 199 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 199 I C -2.141 173.885 176.117 -0.151 0.000 1.046 199 I CA -2.084 59.133 61.300 -0.137 0.000 1.282 199 I CB 0.802 38.877 38.000 0.125 0.000 1.409 199 I HN 0.036 nan 8.210 nan 0.000 0.484 200 P HA 0.030 nan 4.420 nan 0.000 0.271 200 P C -0.377 176.905 177.300 -0.029 0.000 1.218 200 P CA -0.303 62.708 63.100 -0.148 0.000 0.780 200 P CB 0.809 32.407 31.700 -0.171 0.000 0.901 201 E N 3.471 123.663 120.200 -0.013 0.000 2.414 201 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 201 E C -1.559 175.062 176.600 0.034 0.000 1.000 201 E CA -1.515 54.889 56.400 0.006 0.000 0.914 201 E CB 0.070 29.766 29.700 -0.006 0.000 0.948 201 E HN 0.335 nan 8.360 nan 0.000 0.444 202 P HA -0.023 nan 4.420 nan 0.000 0.272 202 P C -0.783 176.551 177.300 0.057 0.000 1.223 202 P CA 0.072 63.214 63.100 0.069 0.000 0.784 202 P CB 0.706 32.456 31.700 0.084 0.000 0.923 203 E N 2.009 122.244 120.200 0.057 0.000 2.313 203 E HA 0.110 4.459 4.350 -0.000 0.000 0.276 203 E C -0.162 176.465 176.600 0.044 0.000 1.031 203 E CA -0.610 55.817 56.400 0.046 0.000 0.857 203 E CB 0.584 30.310 29.700 0.044 0.000 1.040 203 E HN 0.258 nan 8.360 nan 0.000 0.408 204 R N 2.665 123.187 120.500 0.036 0.000 2.543 204 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 204 R C 0.940 177.260 176.300 0.033 0.000 1.074 204 R CA 0.306 56.426 56.100 0.033 0.000 1.076 204 R CB 0.875 31.191 30.300 0.026 0.000 0.993 204 R HN 0.725 nan 8.270 nan 0.000 0.459 205 A N 3.711 126.550 122.820 0.032 0.000 1.892 205 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 205 A C 1.992 179.599 177.584 0.038 0.000 1.188 205 A CA 1.572 53.629 52.037 0.032 0.000 0.631 205 A CB -0.507 18.510 19.000 0.028 0.000 0.822 205 A HN 0.846 nan 8.150 nan 0.000 0.447 206 I N -0.359 120.233 120.570 0.036 0.000 2.567 206 I HA -0.204 3.966 4.170 -0.000 0.000 0.257 206 I C 0.887 177.029 176.117 0.042 0.000 1.184 206 I CA 1.644 62.970 61.300 0.042 0.000 1.451 206 I CB -0.107 37.911 38.000 0.031 0.000 1.089 206 I HN 0.243 nan 8.210 nan 0.000 0.441 207 D N 0.636 121.058 120.400 0.036 0.000 2.347 207 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 207 D C 0.676 176.998 176.300 0.038 0.000 0.985 207 D CA 0.521 54.541 54.000 0.033 0.000 0.879 207 D CB 0.091 40.908 40.800 0.028 0.000 0.919 207 D HN 0.369 nan 8.370 nan 0.000 0.526 208 K N 0.843 121.268 120.400 0.041 0.000 2.090 208 K HA 0.327 4.647 4.320 -0.000 0.000 0.250 208 K C -2.516 174.116 176.600 0.053 0.000 1.004 208 K CA -1.721 54.590 56.287 0.039 0.000 0.919 208 K CB 0.422 32.940 32.500 0.030 0.000 1.045 208 K HN -0.223 nan 8.250 nan 0.000 0.471 209 P HA -0.113 nan 4.420 nan 0.000 0.264 209 P C -0.713 176.638 177.300 0.084 0.000 1.183 209 P CA 0.056 63.195 63.100 0.066 0.000 0.763 209 P CB 0.196 31.917 31.700 0.035 0.000 0.807 210 F N 5.571 125.516 119.950 -0.008 0.000 2.623 210 F HA 0.220 4.747 4.527 -0.000 0.000 0.383 210 F C -0.459 175.333 175.800 -0.015 0.000 1.077 210 F CA 0.232 58.225 58.000 -0.012 0.000 1.268 210 F CB -0.096 38.894 39.000 -0.015 0.000 1.053 210 F HN 0.151 nan 8.300 nan 0.000 0.571 211 L N 8.335 129.050 121.223 -0.847 0.000 2.562 211 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 211 L C -2.235 174.213 176.870 -0.704 0.000 0.949 211 L CA -0.503 53.877 54.840 -0.767 0.000 0.879 211 L CB 1.705 43.572 42.059 -0.320 0.000 1.278 211 L HN 0.756 nan 8.230 nan 0.000 0.404 212 L N 6.986 127.800 121.223 -0.682 0.000 2.406 212 L HA 0.722 5.062 4.340 -0.000 0.000 0.270 212 L C -2.558 174.199 176.870 -0.188 0.000 0.982 212 L CA -1.466 53.183 54.840 -0.319 0.000 0.843 212 L CB 2.363 44.326 42.059 -0.159 0.000 1.225 212 L HN 0.454 nan 8.230 nan 0.000 0.412 213 P HA 0.215 nan 4.420 nan 0.000 0.276 213 P C -0.517 176.737 177.300 -0.077 0.000 1.253 213 P CA 0.169 63.214 63.100 -0.091 0.000 0.766 213 P CB 0.545 32.210 31.700 -0.059 0.000 0.845 214 I N 3.946 124.466 120.570 -0.083 0.000 2.517 214 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 214 I C 1.499 177.568 176.117 -0.080 0.000 1.106 214 I CA 0.351 61.600 61.300 -0.085 0.000 1.402 214 I CB 0.685 38.631 38.000 -0.090 0.000 1.399 214 I HN 0.416 nan 8.210 nan 0.000 0.535 215 E N 4.213 124.360 120.200 -0.087 0.000 2.110 215 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 215 E C -0.151 176.386 176.600 -0.106 0.000 0.950 215 E CA 0.734 57.094 56.400 -0.067 0.000 0.840 215 E CB 0.409 30.084 29.700 -0.041 0.000 0.809 215 E HN 0.591 nan 8.360 nan 0.000 0.465 216 D N 0.306 120.575 120.400 -0.218 0.000 2.527 216 D HA 0.392 5.032 4.640 -0.000 0.000 0.233 216 D C -0.729 175.249 176.300 -0.537 0.000 1.063 216 D CA -0.573 53.199 54.000 -0.380 0.000 0.880 216 D CB 3.166 43.601 40.800 -0.609 0.000 1.457 216 D HN -0.245 nan 8.370 nan 0.000 0.475 217 V N 2.149 121.790 119.914 -0.454 0.000 2.409 217 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 217 V C -0.872 175.143 176.094 -0.131 0.000 1.017 217 V CA -0.717 61.401 62.300 -0.302 0.000 0.841 217 V CB 0.732 32.488 31.823 -0.111 0.000 1.003 217 V HN 0.329 nan 8.190 nan 0.000 0.426 218 F N 1.634 121.586 119.950 0.003 0.000 2.523 218 F HA 0.708 5.235 4.527 -0.000 0.000 0.329 218 F C 0.637 176.437 175.800 0.001 0.000 1.061 218 F CA -1.573 56.429 58.000 0.003 0.000 0.967 218 F CB 2.088 41.091 39.000 0.005 0.000 1.218 218 F HN 0.359 nan 8.300 nan 0.000 0.480 219 S N 2.813 118.644 115.700 0.218 0.000 2.653 219 S HA 0.594 5.064 4.470 -0.000 0.000 0.272 219 S C -1.131 173.516 174.600 0.079 0.000 1.221 219 S CA -0.567 57.700 58.200 0.110 0.000 1.149 219 S CB -0.487 62.757 63.200 0.073 0.000 1.029 219 S HN 0.355 nan 8.310 nan 0.000 0.481 220 I N 3.566 124.182 120.570 0.077 0.000 2.342 220 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 220 I C 0.946 177.078 176.117 0.025 0.000 1.010 220 I CA -0.378 60.947 61.300 0.042 0.000 1.308 220 I CB 1.113 39.144 38.000 0.052 0.000 1.400 220 I HN 0.464 nan 8.210 nan 0.000 0.488 221 S N 4.386 120.093 115.700 0.011 0.000 2.544 221 S HA 0.283 4.753 4.470 -0.000 0.000 0.290 221 S C 1.254 175.859 174.600 0.008 0.000 1.276 221 S CA 0.825 59.030 58.200 0.008 0.000 1.075 221 S CB 0.456 63.657 63.200 0.001 0.000 0.849 221 S HN 1.079 nan 8.310 nan 0.000 0.494 222 G N 3.693 112.498 108.800 0.008 0.000 2.234 222 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 222 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 222 G C 0.907 175.813 174.900 0.010 0.000 0.987 222 G CA 0.657 45.761 45.100 0.007 0.000 0.625 222 G HN 0.641 nan 8.290 nan 0.000 0.532 223 R N -0.447 120.061 120.500 0.015 0.000 2.125 223 R HA 0.526 4.865 4.340 -0.000 0.000 0.195 223 R C 1.418 177.730 176.300 0.019 0.000 1.138 223 R CA 0.918 57.029 56.100 0.017 0.000 1.123 223 R CB 0.281 30.595 30.300 0.024 0.000 1.049 223 R HN 1.419 nan 8.270 nan 0.000 0.503 224 G N 0.264 109.080 108.800 0.027 0.000 2.265 224 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.246 224 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.246 224 G C -1.049 173.875 174.900 0.041 0.000 1.299 224 G CA -0.746 44.370 45.100 0.027 0.000 1.117 224 G HN 0.072 nan 8.290 nan 0.000 0.485 225 T N 0.687 115.260 114.554 0.032 0.000 2.794 225 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 225 T C 0.019 174.737 174.700 0.030 0.000 0.949 225 T CA -0.044 62.078 62.100 0.036 0.000 1.101 225 T CB 1.387 70.265 68.868 0.017 0.000 0.905 225 T HN 0.875 nan 8.240 nan 0.000 0.516 226 V N 4.535 124.477 119.914 0.046 0.000 2.604 226 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 226 V C -0.010 176.031 176.094 -0.089 0.000 1.043 226 V CA -0.870 61.441 62.300 0.018 0.000 0.888 226 V CB 1.910 33.792 31.823 0.099 0.000 0.995 226 V HN 0.807 nan 8.190 nan 0.000 0.429 227 V N 1.786 121.637 119.914 -0.106 0.000 2.628 227 V HA 0.988 5.108 4.120 -0.000 0.000 0.306 227 V C -0.082 175.910 176.094 -0.169 0.000 1.045 227 V CA -0.248 61.946 62.300 -0.177 0.000 0.905 227 V CB 1.709 33.471 31.823 -0.101 0.000 0.997 227 V HN 0.981 nan 8.190 nan 0.000 0.436 228 T N 0.411 114.820 114.554 -0.241 0.000 2.930 228 T HA 1.014 5.364 4.350 -0.000 0.000 0.290 228 T C 0.079 174.717 174.700 -0.104 0.000 1.052 228 T CA -0.176 61.831 62.100 -0.155 0.000 1.017 228 T CB 1.553 70.317 68.868 -0.172 0.000 1.137 228 T HN 2.444 nan 8.240 nan 0.000 0.511 229 G N 0.312 109.079 108.800 -0.056 0.000 2.356 229 G HA2 0.356 4.316 3.960 -0.000 0.000 0.300 229 G HA3 0.356 4.316 3.960 -0.000 0.000 0.300 229 G C -1.635 173.256 174.900 -0.015 0.000 1.331 229 G CA -1.144 43.936 45.100 -0.034 0.000 0.905 229 G HN 0.837 nan 8.290 nan 0.000 0.587 230 R N 0.110 120.606 120.500 -0.006 0.000 2.254 230 R HA 0.536 4.876 4.340 -0.000 0.000 0.318 230 R C 0.050 176.355 176.300 0.008 0.000 1.031 230 R CA -0.537 55.565 56.100 0.004 0.000 0.905 230 R CB 1.043 31.350 30.300 0.011 0.000 1.050 230 R HN 0.393 nan 8.270 nan 0.000 0.456 231 V N 5.424 125.361 119.914 0.038 0.000 2.420 231 V HA -0.064 4.056 4.120 -0.000 0.000 0.274 231 V C 1.577 177.685 176.094 0.022 0.000 1.003 231 V CA 0.527 62.870 62.300 0.070 0.000 1.092 231 V CB 0.705 32.620 31.823 0.154 0.000 1.002 231 V HN 0.966 nan 8.190 nan 0.000 0.473 232 E N 4.795 124.977 120.200 -0.032 0.000 2.106 232 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 232 E C 0.924 177.520 176.600 -0.007 0.000 0.984 232 E CA 0.888 57.271 56.400 -0.027 0.000 0.806 232 E CB 0.352 30.017 29.700 -0.059 0.000 0.750 232 E HN 0.840 nan 8.360 nan 0.000 0.458 233 R N -2.775 117.723 120.500 -0.004 0.000 2.741 233 R HA 0.449 4.789 4.340 -0.000 0.000 0.276 233 R C -0.057 176.299 176.300 0.094 0.000 1.028 233 R CA -0.433 55.686 56.100 0.031 0.000 0.865 233 R CB 0.401 30.706 30.300 0.010 0.000 1.268 233 R HN 0.092 nan 8.270 nan 0.000 0.475 234 G N 0.557 109.422 108.800 0.108 0.000 2.642 234 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.231 234 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.231 234 G C -0.776 174.238 174.900 0.190 0.000 1.338 234 G CA -0.093 45.104 45.100 0.161 0.000 0.883 234 G HN 0.721 nan 8.290 nan 0.000 0.570 235 I N -0.599 120.067 120.570 0.161 0.000 2.722 235 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 235 I C -0.824 175.138 176.117 -0.259 0.000 1.161 235 I CA -0.874 60.430 61.300 0.007 0.000 1.032 235 I CB 2.072 40.058 38.000 -0.023 0.000 1.244 235 I HN 0.653 nan 8.210 nan 0.000 0.421 236 I N 6.312 126.585 120.570 -0.494 0.000 2.436 236 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 236 I C -0.713 175.181 176.117 -0.372 0.000 1.010 236 I CA -0.275 60.557 61.300 -0.780 0.000 1.098 236 I CB 1.181 38.348 38.000 -1.389 0.000 1.266 236 I HN 0.582 nan 8.210 nan 0.000 0.434 237 K N 6.638 126.875 120.400 -0.272 0.000 2.328 237 K HA 0.630 4.950 4.320 -0.000 0.000 0.246 237 K C -1.346 175.173 176.600 -0.134 0.000 0.955 237 K CA -0.862 55.328 56.287 -0.162 0.000 0.817 237 K CB 1.797 34.230 32.500 -0.112 0.000 1.208 237 K HN 0.320 nan 8.250 nan 0.000 0.432 238 V N 2.368 122.224 119.914 -0.097 0.000 2.584 238 V HA 0.076 4.196 4.120 -0.000 0.000 0.303 238 V C 1.428 177.485 176.094 -0.062 0.000 1.035 238 V CA 2.161 64.417 62.300 -0.072 0.000 1.172 238 V CB -0.019 31.773 31.823 -0.052 0.000 0.896 238 V HN 1.177 nan 8.190 nan 0.000 0.486 239 G N 3.818 112.585 108.800 -0.055 0.000 2.279 239 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 239 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 239 G C 0.098 174.970 174.900 -0.046 0.000 1.015 239 G CA 0.064 45.138 45.100 -0.043 0.000 0.621 239 G HN 0.648 nan 8.290 nan 0.000 0.506 240 E N 1.497 121.657 120.200 -0.065 0.000 2.360 240 E HA 0.413 4.763 4.350 -0.000 0.000 0.269 240 E C 0.204 176.775 176.600 -0.047 0.000 1.022 240 E CA -0.133 56.229 56.400 -0.063 0.000 0.887 240 E CB 0.769 30.409 29.700 -0.101 0.000 0.990 240 E HN 0.524 nan 8.360 nan 0.000 0.426 241 E N 1.045 121.232 120.200 -0.022 0.000 2.373 241 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 241 E C -0.475 176.137 176.600 0.021 0.000 1.073 241 E CA -0.422 55.976 56.400 -0.004 0.000 0.894 241 E CB 1.184 30.885 29.700 0.001 0.000 1.008 241 E HN 0.263 nan 8.360 nan 0.000 0.420 242 V N -1.335 118.602 119.914 0.038 0.000 3.130 242 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 242 V C -0.774 175.351 176.094 0.052 0.000 1.158 242 V CA -1.016 61.337 62.300 0.087 0.000 1.029 242 V CB 2.053 33.962 31.823 0.143 0.000 1.057 242 V HN 0.611 nan 8.190 nan 0.000 0.436 243 E N 1.129 121.357 120.200 0.048 0.000 2.238 243 E HA 0.661 5.010 4.350 -0.000 0.000 0.267 243 E C -1.415 175.179 176.600 -0.010 0.000 0.887 243 E CA -0.773 55.631 56.400 0.007 0.000 0.769 243 E CB 2.704 32.399 29.700 -0.008 0.000 1.187 243 E HN 0.689 nan 8.360 nan 0.000 0.416 244 I N 3.211 123.766 120.570 -0.025 0.000 2.330 244 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 244 I C -0.697 175.383 176.117 -0.061 0.000 1.025 244 I CA -0.698 60.577 61.300 -0.042 0.000 1.197 244 I CB 0.946 38.924 38.000 -0.036 0.000 1.358 244 I HN 0.101 nan 8.210 nan 0.000 0.467 245 V N 4.823 124.689 119.914 -0.080 0.000 2.581 245 V HA 0.961 5.081 4.120 -0.000 0.000 0.303 245 V C 0.500 176.527 176.094 -0.111 0.000 1.041 245 V CA -0.558 61.683 62.300 -0.098 0.000 0.907 245 V CB 1.292 33.050 31.823 -0.109 0.000 0.994 245 V HN 1.018 nan 8.190 nan 0.000 0.442 246 G N 2.733 111.461 108.800 -0.119 0.000 2.587 246 G HA2 0.225 4.185 3.960 -0.000 0.000 0.686 246 G HA3 0.225 4.185 3.960 -0.000 0.000 0.686 246 G C -0.344 174.493 174.900 -0.105 0.000 1.236 246 G CA -0.435 44.590 45.100 -0.124 0.000 0.820 246 G HN 1.093 nan 8.290 nan 0.000 0.645 247 I N -1.874 118.637 120.570 -0.098 0.000 4.817 247 I HA -0.314 3.855 4.170 -0.000 0.000 0.041 247 I C 1.608 177.665 176.117 -0.100 0.000 0.632 247 I CA 2.899 64.134 61.300 -0.109 0.000 0.510 247 I CB -2.031 35.885 38.000 -0.139 0.000 0.512 247 I HN 1.263 nan 8.210 nan 0.000 0.153 248 K N 3.254 123.596 120.400 -0.096 0.000 2.416 248 K HA 0.525 4.845 4.320 -0.000 0.000 0.244 248 K C 0.223 176.785 176.600 -0.063 0.000 1.044 248 K CA -0.621 55.621 56.287 -0.075 0.000 0.972 248 K CB 0.769 33.225 32.500 -0.073 0.000 1.286 248 K HN 0.475 nan 8.250 nan 0.000 0.500 249 E N 0.874 121.043 120.200 -0.051 0.000 2.413 249 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 249 E C -0.792 175.777 176.600 -0.051 0.000 1.015 249 E CA -0.356 56.015 56.400 -0.048 0.000 0.916 249 E CB 0.362 30.040 29.700 -0.037 0.000 0.947 249 E HN 0.369 nan 8.360 nan 0.000 0.440 250 T N 3.164 117.684 114.554 -0.056 0.000 2.937 250 T HA 0.020 4.370 4.350 -0.000 0.000 0.316 250 T C -0.138 174.538 174.700 -0.040 0.000 1.079 250 T CA 0.166 62.234 62.100 -0.054 0.000 1.131 250 T CB 0.553 69.386 68.868 -0.058 0.000 1.000 250 T HN 0.487 nan 8.240 nan 0.000 0.549 251 Q N 0.777 120.556 119.800 -0.035 0.000 2.495 251 Q HA 0.593 4.933 4.340 -0.000 0.000 0.287 251 Q C -0.825 175.164 176.000 -0.019 0.000 1.078 251 Q CA -0.957 54.831 55.803 -0.026 0.000 0.793 251 Q CB 2.686 31.409 28.738 -0.025 0.000 1.459 251 Q HN 0.451 nan 8.270 nan 0.000 0.422 252 K N 0.151 120.544 120.400 -0.013 0.000 2.328 252 K HA 0.752 5.071 4.320 -0.000 0.000 0.246 252 K C -1.260 175.338 176.600 -0.003 0.000 0.955 252 K CA -0.275 56.008 56.287 -0.006 0.000 0.817 252 K CB 2.067 34.564 32.500 -0.005 0.000 1.208 252 K HN 0.515 nan 8.250 nan 0.000 0.432 253 S N 0.419 116.121 115.700 0.002 0.000 2.727 253 S HA 0.580 5.050 4.470 -0.000 0.000 0.278 253 S C -1.714 172.886 174.600 0.001 0.000 1.186 253 S CA -0.631 57.569 58.200 0.001 0.000 0.836 253 S CB 1.749 64.950 63.200 0.002 0.000 1.186 253 S HN 0.548 nan 8.310 nan 0.000 0.499 254 T N 1.227 115.778 114.554 -0.005 0.000 2.881 254 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 254 T C -0.598 174.090 174.700 -0.020 0.000 1.000 254 T CA -0.379 61.714 62.100 -0.013 0.000 0.978 254 T CB 0.983 69.842 68.868 -0.015 0.000 0.997 254 T HN 0.788 nan 8.240 nan 0.000 0.443 255 C N 4.876 124.154 119.300 -0.037 0.000 2.595 255 C HA 0.312 4.772 4.460 -0.000 0.000 0.374 255 C C 1.896 176.859 174.990 -0.045 0.000 1.250 255 C CA 0.035 59.023 59.018 -0.051 0.000 1.595 255 C CB -1.902 25.778 27.740 -0.100 0.000 2.257 255 C HN 1.022 nan 8.230 nan 0.000 0.568 256 T N 2.212 116.748 114.554 -0.030 0.000 3.163 256 T HA 0.497 4.847 4.350 -0.000 0.000 0.252 256 T C 0.612 175.298 174.700 -0.024 0.000 1.056 256 T CA 0.358 62.443 62.100 -0.024 0.000 0.947 256 T CB -0.044 68.816 68.868 -0.014 0.000 1.016 256 T HN 1.476 nan 8.240 nan 0.000 0.554 257 G N -0.178 108.603 108.800 -0.032 0.000 2.361 257 G HA2 0.458 4.418 3.960 -0.000 0.000 0.299 257 G HA3 0.458 4.418 3.960 -0.000 0.000 0.299 257 G C -2.118 172.761 174.900 -0.036 0.000 1.544 257 G CA -0.632 44.450 45.100 -0.029 0.000 0.860 257 G HN 0.333 nan 8.290 nan 0.000 0.610 258 V N 0.370 120.262 119.914 -0.037 0.000 2.808 258 V HA 0.784 4.904 4.120 -0.000 0.000 0.308 258 V C -0.408 175.666 176.094 -0.034 0.000 1.099 258 V CA -0.654 61.620 62.300 -0.043 0.000 0.920 258 V CB 1.942 33.727 31.823 -0.065 0.000 1.014 258 V HN 1.017 nan 8.190 nan 0.000 0.425 259 E N 3.850 124.030 120.200 -0.034 0.000 2.340 259 E HA 0.760 5.110 4.350 -0.000 0.000 0.273 259 E C -1.663 174.892 176.600 -0.076 0.000 0.891 259 E CA -0.814 55.567 56.400 -0.032 0.000 0.757 259 E CB 2.608 32.308 29.700 -0.002 0.000 1.231 259 E HN 0.693 nan 8.360 nan 0.000 0.439 260 M N 3.934 123.476 119.600 -0.098 0.000 2.324 260 M HA 0.297 4.777 4.480 -0.000 0.000 0.288 260 M C -1.186 175.036 176.300 -0.130 0.000 1.097 260 M CA -0.462 54.679 55.300 -0.264 0.000 0.928 260 M CB 0.946 33.346 32.600 -0.333 0.000 1.648 260 M HN 0.725 nan 8.290 nan 0.000 0.460 261 F N 2.827 122.795 119.950 0.031 0.000 3.056 261 F HA -0.303 4.224 4.527 -0.000 0.000 0.266 261 F C 0.831 176.643 175.800 0.019 0.000 0.957 261 F CA 1.111 59.125 58.000 0.024 0.000 0.894 261 F CB -1.858 37.153 39.000 0.018 0.000 0.832 261 F HN 0.896 nan 8.300 nan 0.000 0.745 262 R N -2.268 118.318 120.500 0.145 0.000 3.840 262 R HA -0.208 4.132 4.340 -0.000 0.000 0.464 262 R C 0.202 176.543 176.300 0.068 0.000 0.986 262 R CA 1.395 57.549 56.100 0.090 0.000 1.305 262 R CB -1.370 28.982 30.300 0.086 0.000 1.950 262 R HN 0.522 nan 8.270 nan 0.000 0.526 263 K N 0.655 121.100 120.400 0.076 0.000 2.227 263 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 263 K C -0.054 176.558 176.600 0.021 0.000 1.041 263 K CA -0.850 55.468 56.287 0.052 0.000 0.905 263 K CB 1.068 33.611 32.500 0.072 0.000 1.068 263 K HN -0.162 nan 8.250 nan 0.000 0.470 264 L N 4.028 125.260 121.223 0.014 0.000 2.417 264 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 264 L C -0.493 176.374 176.870 -0.006 0.000 1.158 264 L CA 0.356 55.196 54.840 0.000 0.000 0.819 264 L CB 0.436 42.496 42.059 0.001 0.000 1.112 264 L HN 0.491 nan 8.230 nan 0.000 0.458 265 L N 2.166 123.378 121.223 -0.019 0.000 2.341 265 L HA 0.453 4.793 4.340 -0.000 0.000 0.254 265 L C -0.113 176.738 176.870 -0.032 0.000 1.040 265 L CA -0.798 54.027 54.840 -0.024 0.000 0.837 265 L CB 1.787 43.826 42.059 -0.032 0.000 1.425 265 L HN 0.424 nan 8.230 nan 0.000 0.414 266 D N 0.300 120.680 120.400 -0.034 0.000 2.369 266 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 266 D C -0.239 176.025 176.300 -0.060 0.000 1.077 266 D CA 0.499 54.474 54.000 -0.042 0.000 0.842 266 D CB 0.786 41.566 40.800 -0.033 0.000 0.947 266 D HN 0.641 nan 8.370 nan 0.000 0.509 267 E N -1.341 118.821 120.200 -0.064 0.000 2.388 267 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 267 E C -0.832 175.720 176.600 -0.081 0.000 1.046 267 E CA -1.177 55.170 56.400 -0.089 0.000 0.825 267 E CB 0.841 30.494 29.700 -0.078 0.000 1.243 267 E HN -0.112 nan 8.360 nan 0.000 0.438 268 G N 1.794 110.531 108.800 -0.106 0.000 2.372 268 G HA2 0.580 4.540 3.960 -0.000 0.000 0.323 268 G HA3 0.580 4.540 3.960 -0.000 0.000 0.323 268 G C -0.621 174.263 174.900 -0.026 0.000 1.152 268 G CA -0.795 44.268 45.100 -0.063 0.000 0.906 268 G HN 0.318 nan 8.290 nan 0.000 0.460 269 R N 1.474 121.976 120.500 0.003 0.000 2.732 269 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 269 R C 0.056 176.386 176.300 0.051 0.000 0.976 269 R CA -0.810 55.306 56.100 0.028 0.000 0.963 269 R CB 1.956 32.263 30.300 0.012 0.000 1.150 269 R HN 0.628 nan 8.270 nan 0.000 0.478 270 A N 0.703 123.562 122.820 0.065 0.000 2.567 270 A HA 0.342 4.662 4.320 -0.000 0.000 0.240 270 A C 1.302 178.907 177.584 0.035 0.000 1.053 270 A CA 1.258 53.329 52.037 0.057 0.000 0.755 270 A CB -0.570 18.461 19.000 0.051 0.000 0.978 270 A HN 1.005 nan 8.150 nan 0.000 0.507 271 G N 1.726 110.544 108.800 0.030 0.000 2.232 271 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 271 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 271 G C 0.032 174.945 174.900 0.021 0.000 0.996 271 G CA 0.320 45.434 45.100 0.024 0.000 0.626 271 G HN 0.855 nan 8.290 nan 0.000 0.509 272 E N 0.841 121.050 120.200 0.015 0.000 2.266 272 E HA 0.374 4.724 4.350 -0.000 0.000 0.277 272 E C -0.273 176.308 176.600 -0.031 0.000 1.018 272 E CA -0.535 55.858 56.400 -0.012 0.000 0.840 272 E CB 0.797 30.480 29.700 -0.028 0.000 1.082 272 E HN 0.404 nan 8.360 nan 0.000 0.395 273 N N 1.836 120.491 118.700 -0.075 0.000 2.422 273 N HA 0.218 4.958 4.740 -0.000 0.000 0.264 273 N C -0.527 174.884 175.510 -0.166 0.000 1.063 273 N CA -0.369 52.629 53.050 -0.088 0.000 0.959 273 N CB 1.110 39.554 38.487 -0.072 0.000 1.087 273 N HN 0.229 nan 8.380 nan 0.000 0.483 274 V N -0.572 119.282 119.914 -0.099 0.000 3.105 274 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 274 V C -0.071 175.986 176.094 -0.061 0.000 1.287 274 V CA -0.864 61.372 62.300 -0.106 0.000 1.066 274 V CB 1.530 33.312 31.823 -0.068 0.000 1.105 274 V HN 0.526 nan 8.190 nan 0.000 0.462 275 G N -0.294 108.479 108.800 -0.046 0.000 2.590 275 G HA2 0.643 4.603 3.960 -0.000 0.000 0.310 275 G HA3 0.643 4.603 3.960 -0.000 0.000 0.310 275 G C -1.491 173.400 174.900 -0.015 0.000 1.347 275 G CA -0.635 44.455 45.100 -0.018 0.000 0.963 275 G HN 1.059 nan 8.290 nan 0.000 0.494 276 V N 3.234 123.142 119.914 -0.011 0.000 2.409 276 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 276 V C -0.288 175.803 176.094 -0.005 0.000 1.020 276 V CA -0.852 61.443 62.300 -0.008 0.000 0.848 276 V CB 1.428 33.260 31.823 0.015 0.000 0.990 276 V HN 0.703 nan 8.190 nan 0.000 0.430 277 L N 6.907 128.127 121.223 -0.005 0.000 2.319 277 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 277 L C -0.510 176.358 176.870 -0.004 0.000 1.099 277 L CA 0.459 55.301 54.840 0.002 0.000 0.828 277 L CB 0.543 42.605 42.059 0.004 0.000 1.150 277 L HN 0.516 nan 8.230 nan 0.000 0.442 278 L N 5.046 126.269 121.223 0.000 0.000 2.313 278 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 278 L C -0.039 176.830 176.870 -0.001 0.000 1.013 278 L CA -1.002 53.837 54.840 -0.001 0.000 0.816 278 L CB 1.534 43.592 42.059 -0.001 0.000 1.236 278 L HN 0.566 nan 8.230 nan 0.000 0.419 279 R N 1.673 122.171 120.500 -0.004 0.000 2.441 279 R HA 0.420 4.760 4.340 -0.000 0.000 0.284 279 R C 0.939 177.237 176.300 -0.003 0.000 1.070 279 R CA 0.648 56.746 56.100 -0.003 0.000 1.047 279 R CB 0.887 31.183 30.300 -0.006 0.000 1.016 279 R HN 0.796 nan 8.270 nan 0.000 0.477 280 G N 3.838 112.637 108.800 -0.002 0.000 2.258 280 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.274 280 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.274 280 G C -0.135 174.763 174.900 -0.003 0.000 1.021 280 G CA 0.639 45.738 45.100 -0.003 0.000 0.798 280 G HN 0.428 nan 8.290 nan 0.000 0.507 281 I N -0.280 120.288 120.570 -0.002 0.000 2.465 281 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 281 I C 0.210 176.326 176.117 -0.002 0.000 1.014 281 I CA -0.868 60.430 61.300 -0.005 0.000 1.093 281 I CB 1.793 39.789 38.000 -0.007 0.000 1.267 281 I HN -0.102 nan 8.210 nan 0.000 0.431 282 K N 4.540 124.938 120.400 -0.003 0.000 2.098 282 K HA 0.345 4.664 4.320 -0.000 0.000 0.261 282 K C 1.040 177.640 176.600 -0.000 0.000 0.987 282 K CA -0.601 55.686 56.287 0.001 0.000 0.916 282 K CB 2.032 34.533 32.500 0.001 0.000 1.039 282 K HN 0.539 nan 8.250 nan 0.000 0.455 283 R N 1.554 122.059 120.500 0.008 0.000 2.134 283 R HA -0.236 4.104 4.340 -0.000 0.000 0.248 283 R C 0.870 177.170 176.300 -0.001 0.000 1.143 283 R CA 2.207 58.313 56.100 0.010 0.000 0.957 283 R CB 0.110 30.427 30.300 0.028 0.000 0.867 283 R HN 0.538 nan 8.270 nan 0.000 0.441 284 E N 0.085 120.284 120.200 -0.001 0.000 2.409 284 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 284 E C 1.019 177.609 176.600 -0.017 0.000 1.024 284 E CA 1.000 57.395 56.400 -0.008 0.000 0.861 284 E CB 0.078 29.775 29.700 -0.005 0.000 0.788 284 E HN 0.559 nan 8.360 nan 0.000 0.521 285 E N -0.016 120.173 120.200 -0.018 0.000 2.474 285 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 285 E C 0.180 176.759 176.600 -0.033 0.000 1.039 285 E CA 0.084 56.469 56.400 -0.025 0.000 0.881 285 E CB 0.517 30.205 29.700 -0.020 0.000 0.970 285 E HN 0.239 nan 8.360 nan 0.000 0.486 286 I N 1.093 121.642 120.570 -0.035 0.000 2.934 286 I HA 0.328 4.498 4.170 -0.000 0.000 0.306 286 I C -0.483 175.603 176.117 -0.051 0.000 1.110 286 I CA -1.000 60.272 61.300 -0.045 0.000 1.019 286 I CB 2.252 40.225 38.000 -0.046 0.000 1.227 286 I HN -0.066 nan 8.210 nan 0.000 0.434 287 E N 2.799 122.962 120.200 -0.061 0.000 2.416 287 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 287 E C -1.167 175.392 176.600 -0.069 0.000 1.055 287 E CA -1.181 55.182 56.400 -0.062 0.000 0.825 287 E CB 1.620 31.284 29.700 -0.061 0.000 1.312 287 E HN 0.484 nan 8.360 nan 0.000 0.452 288 R N -0.063 120.400 120.500 -0.061 0.000 2.640 288 R HA 0.271 4.610 4.340 -0.000 0.000 0.270 288 R C 0.809 177.069 176.300 -0.065 0.000 1.024 288 R CA 2.021 58.085 56.100 -0.060 0.000 1.085 288 R CB -0.020 30.258 30.300 -0.038 0.000 0.963 288 R HN 0.921 nan 8.270 nan 0.000 0.426 289 G N 1.968 110.723 108.800 -0.076 0.000 2.313 289 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 289 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 289 G C -0.036 174.811 174.900 -0.089 0.000 1.023 289 G CA -0.083 44.968 45.100 -0.083 0.000 0.626 289 G HN 0.599 nan 8.290 nan 0.000 0.503 290 Q N 0.302 120.048 119.800 -0.089 0.000 2.318 290 Q HA 0.588 4.928 4.340 -0.000 0.000 0.222 290 Q C 0.318 176.260 176.000 -0.097 0.000 1.003 290 Q CA 0.146 55.893 55.803 -0.094 0.000 0.936 290 Q CB 2.230 30.917 28.738 -0.085 0.000 1.204 290 Q HN 0.997 nan 8.270 nan 0.000 0.524 291 V N -1.448 118.403 119.914 -0.105 0.000 3.040 291 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 291 V C -1.300 174.722 176.094 -0.120 0.000 1.115 291 V CA -1.170 61.056 62.300 -0.124 0.000 0.998 291 V CB 1.682 33.416 31.823 -0.148 0.000 1.042 291 V HN 0.478 nan 8.190 nan 0.000 0.433 292 L N 3.013 124.144 121.223 -0.152 0.000 2.289 292 L HA 0.953 5.293 4.340 -0.000 0.000 0.285 292 L C 0.334 177.038 176.870 -0.277 0.000 1.049 292 L CA 0.364 55.145 54.840 -0.100 0.000 0.804 292 L CB 0.906 42.985 42.059 0.033 0.000 1.195 292 L HN 1.287 nan 8.230 nan 0.000 0.428 293 A N 3.728 126.479 122.820 -0.116 0.000 2.556 293 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 293 A C -0.926 176.710 177.584 0.087 0.000 1.091 293 A CA -0.825 51.127 52.037 -0.143 0.000 0.704 293 A CB 1.109 20.033 19.000 -0.126 0.000 1.300 293 A HN 0.554 nan 8.150 nan 0.000 0.406 294 K N 1.247 121.721 120.400 0.123 0.000 2.416 294 K HA 0.294 4.614 4.320 -0.000 0.000 0.283 294 K C -2.433 174.206 176.600 0.065 0.000 1.037 294 K CA -1.290 55.089 56.287 0.154 0.000 0.995 294 K CB 0.150 32.732 32.500 0.137 0.000 0.938 294 K HN 0.298 nan 8.250 nan 0.000 0.475 295 P HA -0.109 nan 4.420 nan 0.000 0.261 295 P C 0.325 177.632 177.300 0.012 0.000 1.165 295 P CA 1.316 64.430 63.100 0.023 0.000 0.759 295 P CB 0.472 32.184 31.700 0.020 0.000 0.772 296 G N 2.534 111.332 108.800 -0.002 0.000 2.212 296 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.266 296 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.266 296 G C 1.036 175.934 174.900 -0.004 0.000 0.978 296 G CA 0.829 45.926 45.100 -0.005 0.000 0.632 296 G HN 0.617 nan 8.290 nan 0.000 0.537 297 T N -2.130 112.423 114.554 -0.003 0.000 3.088 297 T HA 0.592 4.942 4.350 -0.000 0.000 0.259 297 T C 0.877 175.568 174.700 -0.016 0.000 1.122 297 T CA 1.077 63.174 62.100 -0.004 0.000 1.095 297 T CB 0.630 69.500 68.868 0.003 0.000 0.930 297 T HN 1.028 nan 8.240 nan 0.000 0.508 298 I N 0.005 120.556 120.570 -0.033 0.000 2.827 298 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 298 I C -1.837 174.234 176.117 -0.077 0.000 1.235 298 I CA -1.170 60.103 61.300 -0.045 0.000 1.021 298 I CB 2.276 40.237 38.000 -0.065 0.000 1.259 298 I HN -0.022 nan 8.210 nan 0.000 0.427 299 K N 6.746 127.082 120.400 -0.107 0.000 2.435 299 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 299 K C -2.807 173.518 176.600 -0.459 0.000 0.954 299 K CA -1.741 54.397 56.287 -0.248 0.000 0.820 299 K CB 2.041 34.396 32.500 -0.242 0.000 1.292 299 K HN 0.261 nan 8.250 nan 0.000 0.436 300 P HA 0.222 nan 4.420 nan 0.000 0.279 300 P C -1.248 175.668 177.300 -0.639 0.000 1.239 300 P CA -0.097 62.753 63.100 -0.417 0.000 0.789 300 P CB 0.740 32.293 31.700 -0.245 0.000 0.933 301 H N -0.335 118.666 119.070 -0.115 0.000 2.985 301 H HA 0.430 4.986 4.556 -0.000 0.000 0.360 301 H C 0.826 176.100 175.328 -0.090 0.000 1.221 301 H CA -0.498 55.499 56.048 -0.085 0.000 1.121 301 H CB 2.074 31.794 29.762 -0.070 0.000 1.854 301 H HN 0.355 nan 8.280 nan 0.000 0.551 302 T N -2.266 112.342 114.554 0.090 0.000 2.954 302 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 302 T C 0.379 175.081 174.700 0.003 0.000 0.983 302 T CA -0.225 61.883 62.100 0.012 0.000 0.941 302 T CB 0.375 69.229 68.868 -0.022 0.000 1.141 302 T HN 0.294 nan 8.240 nan 0.000 0.500 303 K N 1.214 121.630 120.400 0.028 0.000 2.292 303 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 303 K C -1.347 175.271 176.600 0.030 0.000 0.940 303 K CA -1.066 55.182 56.287 -0.064 0.000 0.811 303 K CB 1.063 33.520 32.500 -0.071 0.000 1.120 303 K HN 0.373 nan 8.250 nan 0.000 0.428 304 F N -0.154 119.723 119.950 -0.121 0.000 2.693 304 F HA 0.483 5.010 4.527 -0.000 0.000 0.309 304 F C -1.161 174.610 175.800 -0.048 0.000 1.129 304 F CA -1.070 56.873 58.000 -0.095 0.000 0.948 304 F CB 1.231 40.173 39.000 -0.096 0.000 1.315 304 F HN 0.495 nan 8.300 nan 0.000 0.447 305 E N 1.467 121.789 120.200 0.202 0.000 2.204 305 E HA 0.670 5.020 4.350 -0.000 0.000 0.276 305 E C -1.209 175.614 176.600 0.370 0.000 0.974 305 E CA -0.561 55.929 56.400 0.150 0.000 0.815 305 E CB 1.674 31.436 29.700 0.104 0.000 1.119 305 E HN 0.910 nan 8.360 nan 0.000 0.393 306 S N 3.092 118.993 115.700 0.335 0.000 2.596 306 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 306 S C -1.114 173.672 174.600 0.310 0.000 1.155 306 S CA -1.078 57.386 58.200 0.441 0.000 0.827 306 S CB 1.746 65.433 63.200 0.812 0.000 1.130 306 S HN 0.423 nan 8.310 nan 0.000 0.467 307 E N 0.952 121.313 120.200 0.267 0.000 2.145 307 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 307 E C -1.043 175.667 176.600 0.183 0.000 0.906 307 E CA -0.534 55.980 56.400 0.190 0.000 0.761 307 E CB 1.871 31.650 29.700 0.132 0.000 1.116 307 E HN 0.522 nan 8.360 nan 0.000 0.408 308 V N 3.260 123.293 119.914 0.197 0.000 2.864 308 V HA 0.378 4.498 4.120 -0.000 0.000 0.314 308 V C -1.039 175.158 176.094 0.173 0.000 1.073 308 V CA -0.962 61.448 62.300 0.184 0.000 0.956 308 V CB 1.923 33.915 31.823 0.283 0.000 1.023 308 V HN 0.598 nan 8.190 nan 0.000 0.435 309 Y N 3.787 124.110 120.300 0.038 0.000 2.361 309 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 309 Y C -0.776 175.153 175.900 0.049 0.000 0.965 309 Y CA -1.026 57.089 58.100 0.025 0.000 1.091 309 Y CB 1.332 39.779 38.460 -0.022 0.000 1.182 309 Y HN 0.417 nan 8.280 nan 0.000 0.450 310 I N 7.607 127.768 120.570 -0.682 0.000 2.321 310 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 310 I C -0.046 175.689 176.117 -0.636 0.000 0.998 310 I CA -0.699 60.363 61.300 -0.397 0.000 1.227 310 I CB 0.925 38.829 38.000 -0.160 0.000 1.368 310 I HN 0.632 nan 8.210 nan 0.000 0.466 311 L N 5.063 126.166 121.223 -0.199 0.000 2.506 311 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 311 L C 1.216 178.066 176.870 -0.033 0.000 1.228 311 L CA 0.063 54.907 54.840 0.007 0.000 0.850 311 L CB 0.095 42.214 42.059 0.100 0.000 1.110 311 L HN 0.755 nan 8.230 nan 0.000 0.496 312 S N 1.998 117.725 115.700 0.045 0.000 2.624 312 S HA 0.114 4.584 4.470 -0.000 0.000 0.263 312 S C 0.926 175.556 174.600 0.051 0.000 1.287 312 S CA -0.550 57.666 58.200 0.027 0.000 0.990 312 S CB 1.500 64.732 63.200 0.053 0.000 0.950 312 S HN 0.752 nan 8.310 nan 0.000 0.561 313 K N 0.543 120.965 120.400 0.038 0.000 2.020 313 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 313 K C 1.121 177.745 176.600 0.041 0.000 1.050 313 K CA 2.172 58.492 56.287 0.055 0.000 0.929 313 K CB -0.605 31.831 32.500 -0.106 0.000 0.714 313 K HN 0.704 nan 8.250 nan 0.000 0.443 314 D N 0.864 121.269 120.400 0.009 0.000 2.218 314 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 314 D C 1.231 177.552 176.300 0.036 0.000 0.976 314 D CA 1.111 55.120 54.000 0.014 0.000 0.853 314 D CB -0.046 40.756 40.800 0.004 0.000 0.939 314 D HN 0.486 nan 8.370 nan 0.000 0.481 315 E N -0.287 119.945 120.200 0.053 0.000 2.511 315 E HA 0.161 4.511 4.350 -0.000 0.000 0.196 315 E C 1.135 177.769 176.600 0.058 0.000 1.066 315 E CA 0.320 56.756 56.400 0.060 0.000 0.871 315 E CB 0.205 29.963 29.700 0.097 0.000 0.863 315 E HN 0.282 nan 8.360 nan 0.000 0.520 316 G N 0.802 109.642 108.800 0.068 0.000 2.141 316 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 316 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 316 G C 0.449 175.393 174.900 0.072 0.000 0.984 316 G CA -0.247 44.895 45.100 0.071 0.000 0.660 316 G HN 0.496 nan 8.290 nan 0.000 0.525 317 G N -0.685 108.167 108.800 0.087 0.000 2.543 317 G HA2 0.620 4.580 3.960 -0.000 0.000 0.267 317 G HA3 0.620 4.580 3.960 -0.000 0.000 0.267 317 G C 0.370 175.329 174.900 0.098 0.000 1.406 317 G CA -0.723 44.420 45.100 0.071 0.000 1.048 317 G HN 0.502 nan 8.290 nan 0.000 0.548 318 R N -1.138 119.402 120.500 0.068 0.000 2.756 318 R HA 0.131 4.471 4.340 -0.000 0.000 0.264 318 R C 0.894 177.310 176.300 0.194 0.000 1.026 318 R CA 0.255 56.393 56.100 0.063 0.000 1.121 318 R CB 0.328 30.658 30.300 0.050 0.000 0.999 318 R HN 0.706 nan 8.270 nan 0.000 0.449 319 H N -0.941 118.133 119.070 0.007 0.000 2.582 319 H HA 0.036 4.591 4.556 -0.000 0.000 0.269 319 H C 0.407 175.733 175.328 -0.005 0.000 0.962 319 H CA 0.403 56.452 56.048 0.001 0.000 1.230 319 H CB 0.820 30.587 29.762 0.008 0.000 1.445 319 H HN 0.587 nan 8.280 nan 0.000 0.528 320 T N -0.484 114.144 114.554 0.123 0.000 2.907 320 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 320 T C -2.849 171.860 174.700 0.015 0.000 1.043 320 T CA -2.338 59.802 62.100 0.066 0.000 1.003 320 T CB 2.932 71.853 68.868 0.089 0.000 1.084 320 T HN -0.140 nan 8.240 nan 0.000 0.483 321 P HA 0.323 nan 4.420 nan 0.000 0.272 321 P C -0.825 176.398 177.300 -0.128 0.000 1.240 321 P CA -0.440 62.526 63.100 -0.222 0.000 0.791 321 P CB 0.310 31.806 31.700 -0.340 0.000 0.978 322 F N -0.872 118.912 119.950 -0.277 0.000 2.575 322 F HA 0.745 5.272 4.527 -0.000 0.000 0.330 322 F C -0.660 175.026 175.800 -0.189 0.000 1.056 322 F CA -1.340 56.539 58.000 -0.202 0.000 0.964 322 F CB 0.474 39.054 39.000 -0.701 0.000 1.258 322 F HN 0.064 nan 8.300 nan 0.000 0.484 323 F N -0.065 120.024 119.950 0.233 0.000 2.697 323 F HA 0.544 5.070 4.527 -0.000 0.000 0.386 323 F C 0.126 176.098 175.800 0.287 0.000 1.154 323 F CA -1.453 56.646 58.000 0.165 0.000 1.108 323 F CB 0.880 39.935 39.000 0.091 0.000 1.429 323 F HN 0.316 nan 8.300 nan 0.000 0.509 324 K N 0.376 121.012 120.400 0.393 0.000 2.412 324 K HA 0.391 4.711 4.320 -0.000 0.000 0.281 324 K C 0.589 177.352 176.600 0.271 0.000 1.027 324 K CA 0.952 57.409 56.287 0.283 0.000 0.989 324 K CB -0.017 32.599 32.500 0.194 0.000 0.935 324 K HN 0.865 nan 8.250 nan 0.000 0.475 325 G N 2.247 111.188 108.800 0.235 0.000 2.253 325 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.209 325 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.209 325 G C -0.377 174.643 174.900 0.201 0.000 0.997 325 G CA -0.458 44.749 45.100 0.177 0.000 0.640 325 G HN 0.607 nan 8.290 nan 0.000 0.496 326 Y N 2.588 122.956 120.300 0.113 0.000 2.881 326 Y HA 0.409 4.959 4.550 -0.000 0.000 0.335 326 Y C 0.934 176.817 175.900 -0.027 0.000 1.263 326 Y CA 0.346 58.447 58.100 0.003 0.000 1.572 326 Y CB 0.267 38.616 38.460 -0.185 0.000 1.237 326 Y HN 0.229 nan 8.280 nan 0.000 0.568 327 R N 7.951 128.224 120.500 -0.379 0.000 2.564 327 R HA 0.291 4.631 4.340 -0.000 0.000 0.282 327 R C -2.423 173.563 176.300 -0.523 0.000 1.573 327 R CA -1.593 54.316 56.100 -0.318 0.000 1.588 327 R CB 0.650 30.877 30.300 -0.123 0.000 1.154 327 R HN 0.516 nan 8.270 nan 0.000 0.606 328 P HA 0.221 nan 4.420 nan 0.000 0.306 328 P C -0.842 176.178 177.300 -0.468 0.000 1.309 328 P CA -0.630 62.016 63.100 -0.756 0.000 0.759 328 P CB 0.939 32.019 31.700 -1.034 0.000 1.314 329 Q N -0.945 118.614 119.800 -0.402 0.000 2.241 329 Q HA 0.491 4.831 4.340 -0.000 0.000 0.254 329 Q C -1.163 174.621 176.000 -0.359 0.000 0.917 329 Q CA 0.048 55.734 55.803 -0.196 0.000 0.919 329 Q CB 0.551 29.256 28.738 -0.055 0.000 1.237 329 Q HN 0.261 nan 8.270 nan 0.000 0.434 330 F N 2.024 122.014 119.950 0.067 0.000 2.375 330 F HA 0.252 4.779 4.527 -0.000 0.000 0.361 330 F C -0.677 175.142 175.800 0.031 0.000 1.117 330 F CA -0.872 57.142 58.000 0.024 0.000 1.037 330 F CB 0.695 39.700 39.000 0.007 0.000 1.192 330 F HN 0.461 nan 8.300 nan 0.000 0.452 331 Y N 4.457 124.744 120.300 -0.022 0.000 2.452 331 Y HA 0.409 4.959 4.550 -0.000 0.000 0.348 331 Y C -1.222 174.618 175.900 -0.100 0.000 0.985 331 Y CA -0.779 57.323 58.100 0.004 0.000 1.214 331 Y CB 0.105 38.566 38.460 0.001 0.000 1.136 331 Y HN 0.417 nan 8.280 nan 0.000 0.523 332 F N 6.974 126.815 119.950 -0.182 0.000 2.325 332 F HA 0.422 4.949 4.527 -0.000 0.000 0.369 332 F C 0.751 176.380 175.800 -0.285 0.000 1.095 332 F CA -0.680 57.251 58.000 -0.115 0.000 1.082 332 F CB 0.942 39.893 39.000 -0.081 0.000 1.289 332 F HN 0.666 nan 8.300 nan 0.000 0.462 333 R N -0.409 120.065 120.500 -0.043 0.000 1.384 333 R HA -0.286 4.054 4.340 -0.000 0.000 0.053 333 R C 1.365 177.568 176.300 -0.162 0.000 0.951 333 R CA 2.284 58.362 56.100 -0.037 0.000 1.970 333 R CB -1.628 28.666 30.300 -0.010 0.000 0.294 333 R HN 0.651 nan 8.270 nan 0.000 0.723 334 T N -3.290 111.043 114.554 -0.368 0.000 3.009 334 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 334 T C 0.375 174.835 174.700 -0.401 0.000 0.942 334 T CA 0.571 62.506 62.100 -0.274 0.000 0.883 334 T CB 0.925 69.738 68.868 -0.092 0.000 1.192 334 T HN 0.572 nan 8.240 nan 0.000 0.524 335 T N -0.729 113.475 114.554 -0.583 0.000 2.883 335 T HA 0.598 4.948 4.350 -0.000 0.000 0.301 335 T C -1.965 172.630 174.700 -0.176 0.000 1.158 335 T CA -0.741 61.203 62.100 -0.260 0.000 1.007 335 T CB 2.160 70.986 68.868 -0.071 0.000 1.186 335 T HN -0.081 nan 8.240 nan 0.000 0.499 336 D N 0.726 121.188 120.400 0.103 0.000 2.255 336 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 336 D C -0.606 175.801 176.300 0.178 0.000 1.078 336 D CA -0.109 54.008 54.000 0.195 0.000 0.896 336 D CB 1.775 42.691 40.800 0.192 0.000 1.194 336 D HN 0.457 nan 8.370 nan 0.000 0.429 337 V N 2.235 122.300 119.914 0.253 0.000 2.524 337 V HA 0.161 4.281 4.120 -0.000 0.000 0.297 337 V C 0.311 176.579 176.094 0.291 0.000 1.035 337 V CA -0.797 61.657 62.300 0.257 0.000 0.867 337 V CB 2.031 34.021 31.823 0.278 0.000 1.004 337 V HN 0.491 nan 8.190 nan 0.000 0.426 338 T N 3.732 118.393 114.554 0.179 0.000 2.930 338 T HA 0.541 4.891 4.350 -0.000 0.000 0.306 338 T C 0.465 175.268 174.700 0.173 0.000 1.045 338 T CA 0.597 62.785 62.100 0.148 0.000 1.134 338 T CB 0.964 69.856 68.868 0.040 0.000 0.961 338 T HN 1.091 nan 8.240 nan 0.000 0.545 339 G N 1.074 110.028 108.800 0.256 0.000 2.698 339 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 339 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 339 G C -0.655 174.313 174.900 0.113 0.000 1.437 339 G CA -0.830 44.330 45.100 0.100 0.000 0.852 339 G HN 0.794 nan 8.290 nan 0.000 0.499 340 T N -1.120 113.418 114.554 -0.026 0.000 2.829 340 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 340 T C -0.109 174.577 174.700 -0.024 0.000 0.990 340 T CA -0.538 61.559 62.100 -0.006 0.000 1.028 340 T CB 1.225 70.080 68.868 -0.022 0.000 0.951 340 T HN 0.375 nan 8.240 nan 0.000 0.460 341 I N 2.191 122.800 120.570 0.064 0.000 2.428 341 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 341 I C 0.522 176.692 176.117 0.089 0.000 0.985 341 I CA -0.623 60.731 61.300 0.090 0.000 1.260 341 I CB 1.450 39.590 38.000 0.234 0.000 1.389 341 I HN 0.682 nan 8.210 nan 0.000 0.484 342 E N 5.662 125.893 120.200 0.051 0.000 2.212 342 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 342 E C -1.198 175.451 176.600 0.082 0.000 0.902 342 E CA -0.765 55.668 56.400 0.054 0.000 0.779 342 E CB 2.481 32.184 29.700 0.005 0.000 1.172 342 E HN 0.390 nan 8.360 nan 0.000 0.409 343 L N 2.676 123.952 121.223 0.088 0.000 2.334 343 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 343 L C -2.173 174.729 176.870 0.053 0.000 1.018 343 L CA -2.250 52.639 54.840 0.082 0.000 0.811 343 L CB 0.938 43.043 42.059 0.076 0.000 1.271 343 L HN 0.278 nan 8.230 nan 0.000 0.443 344 P HA 0.038 nan 4.420 nan 0.000 0.269 344 P C -0.841 176.477 177.300 0.030 0.000 1.215 344 P CA -0.377 62.745 63.100 0.038 0.000 0.780 344 P CB 0.438 32.162 31.700 0.040 0.000 0.898 345 E N 0.835 121.051 120.200 0.027 0.000 2.480 345 E HA 0.279 4.629 4.350 -0.000 0.000 0.258 345 E C 1.369 177.980 176.600 0.019 0.000 0.984 345 E CA 1.984 58.398 56.400 0.023 0.000 0.930 345 E CB -0.465 29.248 29.700 0.021 0.000 0.936 345 E HN 0.663 nan 8.360 nan 0.000 0.466 346 G N 2.308 111.119 108.800 0.017 0.000 2.604 346 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.205 346 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.205 346 G C -0.020 174.880 174.900 0.001 0.000 1.186 346 G CA -0.229 44.877 45.100 0.011 0.000 0.753 346 G HN 0.556 nan 8.290 nan 0.000 0.526 347 V N 3.178 123.088 119.914 -0.006 0.000 2.540 347 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 347 V C 1.399 177.473 176.094 -0.035 0.000 1.024 347 V CA 1.647 63.925 62.300 -0.036 0.000 1.105 347 V CB 1.113 32.911 31.823 -0.041 0.000 0.938 347 V HN 0.804 nan 8.190 nan 0.000 0.482 348 E N 4.851 125.008 120.200 -0.071 0.000 2.434 348 E HA 0.264 4.614 4.350 -0.000 0.000 0.207 348 E C 0.361 176.817 176.600 -0.239 0.000 0.929 348 E CA -0.013 56.365 56.400 -0.036 0.000 1.001 348 E CB 0.673 30.400 29.700 0.046 0.000 1.016 348 E HN 0.732 nan 8.360 nan 0.000 0.502 349 M N -0.498 118.828 119.600 -0.457 0.000 2.578 349 M HA 0.582 5.062 4.480 -0.000 0.000 0.276 349 M C -1.844 174.055 176.300 -0.670 0.000 1.245 349 M CA -1.187 53.593 55.300 -0.866 0.000 0.871 349 M CB 2.653 34.395 32.600 -1.430 0.000 1.722 349 M HN -0.215 nan 8.290 nan 0.000 0.473 350 V N 3.023 122.378 119.914 -0.931 0.000 2.407 350 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 350 V C -0.056 175.587 176.094 -0.751 0.000 1.018 350 V CA -0.629 61.152 62.300 -0.865 0.000 0.842 350 V CB 1.732 32.828 31.823 -1.212 0.000 0.996 350 V HN 0.863 nan 8.190 nan 0.000 0.426 351 M N 5.457 124.793 119.600 -0.441 0.000 2.242 351 M HA 0.373 4.853 4.480 -0.000 0.000 0.344 351 M C -2.473 173.681 176.300 -0.243 0.000 1.140 351 M CA -2.043 53.080 55.300 -0.295 0.000 1.160 351 M CB 0.620 33.102 32.600 -0.197 0.000 1.491 351 M HN 0.241 nan 8.290 nan 0.000 0.459 352 P HA 0.172 nan 4.420 nan 0.000 0.267 352 P C 0.640 177.854 177.300 -0.143 0.000 1.205 352 P CA 0.804 63.828 63.100 -0.126 0.000 0.765 352 P CB 0.495 32.168 31.700 -0.046 0.000 0.828 353 G N 1.496 110.154 108.800 -0.238 0.000 2.175 353 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 353 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 353 G C -0.011 174.768 174.900 -0.201 0.000 0.982 353 G CA -0.361 44.624 45.100 -0.191 0.000 0.641 353 G HN 0.497 nan 8.290 nan 0.000 0.527 354 D N 0.923 121.154 120.400 -0.282 0.000 2.268 354 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 354 D C 0.006 176.198 176.300 -0.180 0.000 1.008 354 D CA -0.317 53.585 54.000 -0.163 0.000 0.939 354 D CB 0.899 41.603 40.800 -0.158 0.000 1.170 354 D HN 0.415 nan 8.370 nan 0.000 0.468 355 N N 1.627 120.330 118.700 0.005 0.000 2.314 355 N HA 0.520 5.260 4.740 -0.000 0.000 0.294 355 N C -1.189 174.363 175.510 0.069 0.000 1.029 355 N CA -0.505 52.596 53.050 0.084 0.000 0.845 355 N CB 2.499 41.107 38.487 0.202 0.000 1.321 355 N HN 0.304 nan 8.380 nan 0.000 0.481 356 I N -0.342 120.279 120.570 0.084 0.000 3.195 356 I HA 0.401 4.571 4.170 -0.000 0.000 0.313 356 I C -1.141 175.051 176.117 0.125 0.000 1.237 356 I CA -0.811 60.540 61.300 0.084 0.000 0.963 356 I CB 2.338 40.367 38.000 0.048 0.000 1.278 356 I HN 0.650 nan 8.210 nan 0.000 0.460 357 K N 5.716 126.184 120.400 0.114 0.000 2.183 357 K HA 0.787 5.107 4.320 -0.000 0.000 0.274 357 K C -1.248 175.431 176.600 0.131 0.000 1.009 357 K CA -0.471 55.895 56.287 0.131 0.000 0.888 357 K CB 0.822 33.389 32.500 0.111 0.000 1.078 357 K HN 0.663 nan 8.250 nan 0.000 0.459 358 M N 1.466 121.158 119.600 0.152 0.000 2.484 358 M HA 0.405 4.885 4.480 -0.000 0.000 0.289 358 M C -1.499 174.819 176.300 0.031 0.000 1.206 358 M CA -1.172 54.200 55.300 0.120 0.000 0.892 358 M CB 2.039 34.757 32.600 0.196 0.000 1.712 358 M HN 0.122 nan 8.290 nan 0.000 0.462 359 V N 2.850 122.736 119.914 -0.046 0.000 2.394 359 V HA 0.583 4.703 4.120 -0.000 0.000 0.282 359 V C -0.303 175.589 176.094 -0.337 0.000 1.031 359 V CA -0.574 61.613 62.300 -0.188 0.000 0.881 359 V CB 1.534 33.287 31.823 -0.116 0.000 0.982 359 V HN 0.724 nan 8.190 nan 0.000 0.451 360 V N 3.891 123.356 119.914 -0.748 0.000 2.581 360 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 360 V C 0.100 175.747 176.094 -0.745 0.000 1.041 360 V CA -0.408 61.361 62.300 -0.884 0.000 0.907 360 V CB 2.263 33.181 31.823 -1.509 0.000 0.994 360 V HN 0.911 nan 8.190 nan 0.000 0.442 361 T N 5.672 119.955 114.554 -0.451 0.000 2.864 361 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 361 T C -0.320 174.246 174.700 -0.224 0.000 1.011 361 T CA -0.325 61.609 62.100 -0.278 0.000 0.975 361 T CB 0.635 69.399 68.868 -0.173 0.000 0.962 361 T HN 0.345 nan 8.240 nan 0.000 0.448 362 L N 3.557 124.673 121.223 -0.179 0.000 2.418 362 L HA 0.460 4.800 4.340 -0.000 0.000 0.265 362 L C 2.040 178.841 176.870 -0.115 0.000 1.143 362 L CA -0.694 54.080 54.840 -0.111 0.000 0.809 362 L CB 0.597 42.620 42.059 -0.061 0.000 1.124 362 L HN 0.707 nan 8.230 nan 0.000 0.456 363 I N -2.237 118.243 120.570 -0.149 0.000 2.761 363 I HA 0.018 4.188 4.170 -0.000 0.000 0.261 363 I C 0.321 176.157 176.117 -0.468 0.000 1.198 363 I CA 0.898 62.012 61.300 -0.310 0.000 1.482 363 I CB -0.168 37.592 38.000 -0.399 0.000 1.100 363 I HN 0.437 nan 8.210 nan 0.000 0.445 364 H N 2.088 121.142 119.070 -0.026 0.000 2.806 364 H HA 0.473 5.029 4.556 -0.000 0.000 0.367 364 H C -2.564 172.720 175.328 -0.073 0.000 1.136 364 H CA -2.267 53.756 56.048 -0.042 0.000 1.178 364 H CB 1.680 31.422 29.762 -0.034 0.000 1.718 364 H HN -0.043 nan 8.280 nan 0.000 0.540 365 P HA 0.145 nan 4.420 nan 0.000 0.269 365 P C -0.356 176.879 177.300 -0.110 0.000 1.215 365 P CA -0.106 62.962 63.100 -0.052 0.000 0.780 365 P CB 1.382 33.044 31.700 -0.063 0.000 0.898 366 I N 0.451 120.901 120.570 -0.200 0.000 2.686 366 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 366 I C 0.107 176.061 176.117 -0.272 0.000 1.114 366 I CA -1.218 59.913 61.300 -0.281 0.000 1.038 366 I CB 1.963 39.642 38.000 -0.534 0.000 1.238 366 I HN 0.375 nan 8.210 nan 0.000 0.420 367 A N 8.105 130.791 122.820 -0.224 0.000 2.492 367 A HA 0.567 4.887 4.320 -0.000 0.000 0.254 367 A C -0.051 177.430 177.584 -0.172 0.000 1.091 367 A CA 0.192 52.118 52.037 -0.185 0.000 0.768 367 A CB -0.052 18.858 19.000 -0.149 0.000 1.028 367 A HN 0.732 nan 8.150 nan 0.000 0.498 368 M N 1.163 120.704 119.600 -0.097 0.000 2.643 368 M HA 0.789 5.269 4.480 -0.000 0.000 0.276 368 M C -1.418 174.904 176.300 0.037 0.000 1.200 368 M CA -0.743 54.518 55.300 -0.065 0.000 0.863 368 M CB 1.845 34.330 32.600 -0.193 0.000 1.711 368 M HN 0.488 nan 8.290 nan 0.000 0.492 369 D N -0.405 119.992 120.400 -0.005 0.000 2.643 369 D HA 0.429 5.069 4.640 -0.000 0.000 0.283 369 D C -1.643 174.648 176.300 -0.015 0.000 1.242 369 D CA -0.106 53.895 54.000 0.001 0.000 0.863 369 D CB 1.901 42.707 40.800 0.011 0.000 1.382 369 D HN 0.738 nan 8.370 nan 0.000 0.444 370 D N -0.220 120.173 120.400 -0.012 0.000 2.472 370 D HA 0.382 5.022 4.640 -0.000 0.000 0.237 370 D C 1.345 177.655 176.300 0.016 0.000 1.141 370 D CA 1.756 55.758 54.000 0.002 0.000 0.875 370 D CB 0.862 41.662 40.800 0.000 0.000 1.192 370 D HN 0.733 nan 8.370 nan 0.000 0.450 371 G N 0.413 109.233 108.800 0.034 0.000 2.258 371 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 371 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 371 G C 0.277 175.209 174.900 0.053 0.000 1.006 371 G CA 0.097 45.221 45.100 0.039 0.000 0.620 371 G HN 0.525 nan 8.290 nan 0.000 0.511 372 L N 2.621 123.882 121.223 0.064 0.000 2.513 372 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 372 L C 0.819 177.793 176.870 0.173 0.000 1.187 372 L CA 0.119 55.025 54.840 0.109 0.000 0.895 372 L CB 0.134 42.260 42.059 0.111 0.000 1.147 372 L HN 0.359 nan 8.230 nan 0.000 0.483 373 R N 5.125 125.707 120.500 0.136 0.000 2.720 373 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 373 R C -1.055 175.305 176.300 0.099 0.000 0.991 373 R CA -0.540 55.592 56.100 0.052 0.000 1.010 373 R CB 1.521 31.798 30.300 -0.038 0.000 1.141 373 R HN 0.670 nan 8.270 nan 0.000 0.494 374 F N -1.586 118.310 119.950 -0.090 0.000 2.685 374 F HA 0.822 5.349 4.527 -0.000 0.000 0.315 374 F C -1.403 174.345 175.800 -0.087 0.000 1.126 374 F CA -1.442 56.418 58.000 -0.233 0.000 0.950 374 F CB 1.118 39.636 39.000 -0.802 0.000 1.360 374 F HN 0.539 nan 8.300 nan 0.000 0.469 375 A N 1.268 124.160 122.820 0.121 0.000 2.330 375 A HA 0.861 5.181 4.320 -0.000 0.000 0.329 375 A C -1.119 176.554 177.584 0.148 0.000 1.135 375 A CA -0.926 51.144 52.037 0.056 0.000 0.817 375 A CB 1.018 20.026 19.000 0.012 0.000 1.269 375 A HN 0.749 nan 8.150 nan 0.000 0.469 376 I N 1.219 121.809 120.570 0.034 0.000 2.378 376 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 376 I C -0.059 175.989 176.117 -0.115 0.000 0.992 376 I CA -0.356 60.873 61.300 -0.119 0.000 1.154 376 I CB 1.653 39.602 38.000 -0.086 0.000 1.315 376 I HN 0.727 nan 8.210 nan 0.000 0.448 377 R N 4.668 125.064 120.500 -0.172 0.000 2.795 377 R HA 0.603 4.943 4.340 -0.000 0.000 0.275 377 R C -1.163 175.069 176.300 -0.114 0.000 0.981 377 R CA -0.951 55.085 56.100 -0.106 0.000 0.917 377 R CB 2.378 32.635 30.300 -0.071 0.000 1.202 377 R HN 0.498 nan 8.270 nan 0.000 0.469 378 E N 0.688 120.852 120.200 -0.060 0.000 2.182 378 E HA 0.248 4.598 4.350 -0.000 0.000 0.258 378 E C -0.253 176.327 176.600 -0.032 0.000 0.879 378 E CA -0.486 55.889 56.400 -0.041 0.000 0.754 378 E CB 1.855 31.559 29.700 0.006 0.000 1.162 378 E HN 0.886 nan 8.360 nan 0.000 0.419 379 G N 2.598 111.379 108.800 -0.031 0.000 2.366 379 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.299 379 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.299 379 G C 0.916 175.805 174.900 -0.019 0.000 1.020 379 G CA 0.742 45.831 45.100 -0.019 0.000 1.026 379 G HN 1.097 nan 8.290 nan 0.000 0.512 380 G N -1.357 107.430 108.800 -0.022 0.000 2.179 380 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 380 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 380 G C 0.533 175.400 174.900 -0.055 0.000 0.977 380 G CA 1.131 46.212 45.100 -0.031 0.000 0.641 380 G HN 1.646 nan 8.290 nan 0.000 0.533 381 R N 1.221 121.692 120.500 -0.048 0.000 2.460 381 R HA 0.635 4.975 4.340 -0.000 0.000 0.303 381 R C 0.143 176.412 176.300 -0.051 0.000 0.968 381 R CA -0.137 55.933 56.100 -0.049 0.000 0.889 381 R CB 0.533 30.813 30.300 -0.033 0.000 1.123 381 R HN 0.046 nan 8.270 nan 0.000 0.455 382 T N 4.102 118.622 114.554 -0.058 0.000 2.834 382 T HA 0.174 4.524 4.350 -0.000 0.000 0.298 382 T C 0.990 175.682 174.700 -0.013 0.000 0.966 382 T CA 0.144 62.216 62.100 -0.047 0.000 1.141 382 T CB 0.589 69.425 68.868 -0.053 0.000 0.905 382 T HN 0.559 nan 8.240 nan 0.000 0.535 383 V N 0.506 120.419 119.914 -0.002 0.000 3.548 383 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 383 V C 0.682 176.798 176.094 0.037 0.000 1.446 383 V CA 0.437 62.752 62.300 0.025 0.000 1.023 383 V CB -0.007 31.840 31.823 0.040 0.000 0.820 383 V HN 0.944 nan 8.190 nan 0.000 0.438 384 G N -0.724 108.097 108.800 0.035 0.000 2.608 384 G HA2 0.817 4.777 3.960 -0.000 0.000 0.291 384 G HA3 0.817 4.777 3.960 -0.000 0.000 0.291 384 G C -1.557 173.365 174.900 0.037 0.000 1.425 384 G CA -0.173 44.962 45.100 0.058 0.000 0.787 384 G HN 1.006 nan 8.290 nan 0.000 0.484 385 A N -1.221 121.618 122.820 0.033 0.000 2.515 385 A HA 1.024 5.344 4.320 -0.000 0.000 0.298 385 A C -0.016 177.411 177.584 -0.262 0.000 1.059 385 A CA 0.039 52.002 52.037 -0.124 0.000 0.698 385 A CB 1.946 20.904 19.000 -0.068 0.000 1.289 385 A HN 2.213 nan 8.150 nan 0.000 0.404 386 G N -1.162 107.166 108.800 -0.788 0.000 2.682 386 G HA2 0.700 4.660 3.960 -0.000 0.000 0.290 386 G HA3 0.700 4.660 3.960 -0.000 0.000 0.290 386 G C -1.772 172.609 174.900 -0.864 0.000 1.425 386 G CA -0.100 44.487 45.100 -0.855 0.000 0.807 386 G HN 1.856 nan 8.290 nan 0.000 0.482 387 V N 0.098 119.885 119.914 -0.212 0.000 2.686 387 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 387 V C -0.560 175.710 176.094 0.292 0.000 1.065 387 V CA -0.687 61.637 62.300 0.040 0.000 0.894 387 V CB 1.822 33.658 31.823 0.020 0.000 1.004 387 V HN 0.718 nan 8.190 nan 0.000 0.424 388 V N 7.533 127.612 119.914 0.274 0.000 2.450 388 V HA 0.308 4.427 4.120 -0.000 0.000 0.281 388 V C 1.319 177.502 176.094 0.148 0.000 1.019 388 V CA 1.029 63.428 62.300 0.164 0.000 1.062 388 V CB 0.503 32.274 31.823 -0.086 0.000 0.979 388 V HN 1.146 nan 8.190 nan 0.000 0.477 389 A N 5.203 128.141 122.820 0.198 0.000 1.956 389 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 389 A C 1.029 178.667 177.584 0.091 0.000 1.188 389 A CA 0.557 52.672 52.037 0.131 0.000 0.675 389 A CB 0.253 19.339 19.000 0.144 0.000 0.845 389 A HN 0.640 nan 8.150 nan 0.000 0.455 390 K N -0.074 120.394 120.400 0.114 0.000 2.553 390 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 390 K C -1.877 174.756 176.600 0.055 0.000 0.953 390 K CA -0.460 55.861 56.287 0.056 0.000 0.800 390 K CB 2.191 34.719 32.500 0.047 0.000 1.243 390 K HN -0.020 nan 8.250 nan 0.000 0.435 391 V N 6.534 126.422 119.914 -0.044 0.000 2.530 391 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 391 V C 0.898 176.905 176.094 -0.144 0.000 1.048 391 V CA 0.025 62.236 62.300 -0.147 0.000 0.997 391 V CB 1.081 32.646 31.823 -0.429 0.000 0.987 391 V HN 0.778 nan 8.190 nan 0.000 0.477 392 L N 4.030 125.197 121.223 -0.094 0.000 2.670 392 L HA 0.479 4.819 4.340 -0.000 0.000 0.177 392 L C 1.486 178.320 176.870 -0.061 0.000 1.181 392 L CA 0.685 55.485 54.840 -0.067 0.000 0.856 392 L CB -0.512 41.525 42.059 -0.037 0.000 1.205 392 L HN 0.729 nan 8.230 nan 0.000 0.506 393 G N 0.000 108.784 108.800 -0.026 0.000 5.446 393 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 393 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 393 G CA 0.000 45.115 45.100 0.025 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925