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 1npj_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.608 177.584 0.040 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.074 19.000 0.124 0.000 0.831 5 T N -0.009 114.553 114.554 0.012 0.000 2.828 5 T HA 0.587 4.938 4.350 0.001 0.000 0.290 5 T C 1.543 176.226 174.700 -0.028 0.000 1.019 5 T CA 0.285 62.383 62.100 -0.003 0.000 1.031 5 T CB 1.313 70.177 68.868 -0.007 0.000 1.001 5 T HN 1.980 nan 8.240 nan 0.000 0.531 6 A N 1.079 123.881 122.820 -0.031 0.000 1.940 6 A HA 0.130 4.451 4.320 0.001 0.000 0.219 6 A C 2.626 180.171 177.584 -0.065 0.000 1.176 6 A CA 1.895 53.900 52.037 -0.053 0.000 0.631 6 A CB -1.545 17.432 19.000 -0.037 0.000 0.814 6 A HN 1.228 nan 8.150 nan 0.000 0.446 7 A N -0.089 122.704 122.820 -0.046 0.000 1.873 7 A HA -0.165 4.156 4.320 0.001 0.000 0.215 7 A C 1.903 179.454 177.584 -0.054 0.000 1.186 7 A CA 1.587 53.597 52.037 -0.045 0.000 0.616 7 A CB -0.545 18.438 19.000 -0.030 0.000 0.823 7 A HN 0.639 nan 8.150 nan 0.000 0.442 8 E N -0.293 119.878 120.200 -0.048 0.000 2.110 8 E HA -0.166 4.185 4.350 0.001 0.000 0.193 8 E C 1.844 178.393 176.600 -0.086 0.000 0.988 8 E CA 1.079 57.450 56.400 -0.047 0.000 0.804 8 E CB -0.247 29.441 29.700 -0.021 0.000 0.745 8 E HN 0.531 nan 8.360 nan 0.000 0.458 9 I N 1.301 121.785 120.570 -0.142 0.000 2.163 9 I HA -0.199 3.972 4.170 0.001 0.000 0.240 9 I C 2.539 178.528 176.117 -0.213 0.000 1.081 9 I CA 1.159 62.292 61.300 -0.278 0.000 1.353 9 I CB -1.592 36.164 38.000 -0.407 0.000 1.054 9 I HN 0.006 nan 8.210 nan 0.000 0.407 10 A N 0.742 123.471 122.820 -0.151 0.000 2.024 10 A HA -0.108 4.213 4.320 0.001 0.000 0.220 10 A C 2.370 179.901 177.584 -0.090 0.000 1.164 10 A CA 1.906 53.875 52.037 -0.113 0.000 0.643 10 A CB -0.679 18.272 19.000 -0.082 0.000 0.806 10 A HN 0.439 nan 8.150 nan 0.000 0.451 11 A N -0.953 121.819 122.820 -0.080 0.000 2.208 11 A HA 0.426 4.746 4.320 0.001 0.000 0.209 11 A C 0.894 178.444 177.584 -0.057 0.000 1.161 11 A CA -0.187 51.815 52.037 -0.059 0.000 0.782 11 A CB -0.295 18.678 19.000 -0.045 0.000 0.816 11 A HN 0.435 nan 8.150 nan 0.000 0.477 12 L N 1.608 122.786 121.223 -0.075 0.000 2.439 12 L HA 0.222 4.563 4.340 0.001 0.000 0.269 12 L C -1.878 174.959 176.870 -0.055 0.000 1.179 12 L CA -1.781 53.024 54.840 -0.058 0.000 0.828 12 L CB 0.296 42.314 42.059 -0.069 0.000 1.106 12 L HN 0.150 nan 8.230 nan 0.000 0.467 13 P HA 0.175 nan 4.420 nan 0.000 0.271 13 P C -1.058 176.213 177.300 -0.049 0.000 1.218 13 P CA -0.233 62.843 63.100 -0.041 0.000 0.780 13 P CB 0.736 32.417 31.700 -0.032 0.000 0.901 14 R N 1.380 121.845 120.500 -0.059 0.000 2.532 14 R HA 0.451 4.791 4.340 0.001 0.000 0.295 14 R C -0.011 176.241 176.300 -0.081 0.000 0.968 14 R CA -0.673 55.383 56.100 -0.074 0.000 0.916 14 R CB 1.721 31.973 30.300 -0.080 0.000 1.124 14 R HN 0.523 nan 8.270 nan 0.000 0.463 15 Q N 2.451 122.185 119.800 -0.110 0.000 2.294 15 Q HA 0.223 4.563 4.340 0.001 0.000 0.264 15 Q C -1.349 174.527 176.000 -0.207 0.000 0.992 15 Q CA -0.592 55.135 55.803 -0.127 0.000 0.747 15 Q CB 1.575 30.253 28.738 -0.100 0.000 1.262 15 Q HN 0.353 nan 8.270 nan 0.000 0.452 16 K N 2.627 122.916 120.400 -0.184 0.000 2.316 16 K HA 0.332 4.652 4.320 0.001 0.000 0.289 16 K C -0.833 175.609 176.600 -0.263 0.000 1.070 16 K CA -0.264 55.885 56.287 -0.230 0.000 0.928 16 K CB 1.278 33.691 32.500 -0.145 0.000 1.039 16 K HN 0.353 nan 8.250 nan 0.000 0.480 17 V N 4.222 123.874 119.914 -0.436 0.000 2.532 17 V HA 0.147 4.268 4.120 0.001 0.000 0.295 17 V C -0.040 175.906 176.094 -0.247 0.000 1.041 17 V CA -0.776 61.275 62.300 -0.416 0.000 0.926 17 V CB 1.646 33.021 31.823 -0.747 0.000 0.992 17 V HN 0.737 nan 8.190 nan 0.000 0.457 18 E N 5.305 125.429 120.200 -0.126 0.000 2.133 18 E HA 0.462 4.812 4.350 0.001 0.000 0.274 18 E C -0.956 175.679 176.600 0.059 0.000 0.930 18 E CA -0.688 55.704 56.400 -0.013 0.000 0.770 18 E CB 1.676 31.380 29.700 0.007 0.000 1.104 18 E HN 0.489 nan 8.360 nan 0.000 0.403 19 L N 2.086 123.388 121.223 0.131 0.000 2.417 19 L HA 0.324 4.665 4.340 0.001 0.000 0.268 19 L C 0.491 177.485 176.870 0.207 0.000 1.158 19 L CA -0.902 54.072 54.840 0.224 0.000 0.819 19 L CB 1.007 43.208 42.059 0.236 0.000 1.112 19 L HN 0.499 nan 8.230 nan 0.000 0.458 20 V N -1.973 118.094 119.914 0.255 0.000 2.769 20 V HA 0.481 4.601 4.120 0.001 0.000 0.312 20 V C -0.657 175.584 176.094 0.245 0.000 1.061 20 V CA -1.112 61.321 62.300 0.222 0.000 0.931 20 V CB 1.816 33.774 31.823 0.225 0.000 1.010 20 V HN 0.537 nan 8.190 nan 0.000 0.433 21 D N 4.213 124.748 120.400 0.225 0.000 2.424 21 D HA 0.321 4.961 4.640 0.001 0.000 0.244 21 D C -2.380 174.072 176.300 0.254 0.000 1.134 21 D CA -0.858 53.273 54.000 0.218 0.000 0.881 21 D CB 0.808 41.717 40.800 0.181 0.000 1.191 21 D HN 0.506 nan 8.370 nan 0.000 0.445 22 P HA 0.020 nan 4.420 nan 0.000 0.269 22 P C -1.771 175.513 177.300 -0.026 0.000 1.211 22 P CA -0.765 62.387 63.100 0.087 0.000 0.781 22 P CB 0.138 31.824 31.700 -0.024 0.000 0.877 23 P HA 0.022 nan 4.420 nan 0.000 0.249 23 P C -0.212 177.043 177.300 -0.076 0.000 1.229 23 P CA 0.413 63.383 63.100 -0.217 0.000 0.788 23 P CB 0.090 31.564 31.700 -0.377 0.000 1.072 24 F N 0.108 120.163 119.950 0.175 0.000 2.406 24 F HA 0.226 4.753 4.527 0.001 0.000 0.327 24 F C 1.093 176.965 175.800 0.120 0.000 1.153 24 F CA -0.501 57.579 58.000 0.134 0.000 1.218 24 F CB 0.517 39.584 39.000 0.112 0.000 1.215 24 F HN -0.356 nan 8.300 nan 0.000 0.570 25 V N 1.075 121.150 119.914 0.269 0.000 2.588 25 V HA 0.189 4.309 4.120 0.001 0.000 0.304 25 V C -0.016 176.181 176.094 0.172 0.000 1.042 25 V CA -1.113 61.273 62.300 0.143 0.000 0.877 25 V CB 1.394 33.231 31.823 0.024 0.000 0.996 25 V HN 0.806 nan 8.190 nan 0.000 0.425 26 H N 2.952 122.161 119.070 0.232 0.000 2.998 26 H HA 0.326 4.882 4.556 0.001 0.000 0.353 26 H C 0.298 175.808 175.328 0.304 0.000 1.099 26 H CA 0.064 56.249 56.048 0.229 0.000 1.393 26 H CB 0.754 30.650 29.762 0.222 0.000 1.343 26 H HN 0.806 nan 8.280 nan 0.000 0.609 27 A N 3.387 126.444 122.820 0.396 0.000 2.531 27 A HA 0.197 4.518 4.320 0.001 0.000 0.236 27 A C 0.216 178.056 177.584 0.427 0.000 1.062 27 A CA 0.617 52.815 52.037 0.267 0.000 0.760 27 A CB -0.226 18.862 19.000 0.146 0.000 0.995 27 A HN 1.078 nan 8.150 nan 0.000 0.501 28 H N -0.755 118.417 119.070 0.171 0.000 2.917 28 H HA 0.612 5.168 4.556 0.001 0.000 0.299 28 H C -1.418 173.984 175.328 0.122 0.000 1.418 28 H CA -0.096 56.062 56.048 0.183 0.000 1.138 28 H CB 0.676 30.542 29.762 0.174 0.000 1.830 28 H HN 0.715 nan 8.280 nan 0.000 0.514 29 S N -0.138 115.684 115.700 0.204 0.000 2.478 29 S HA 0.180 4.650 4.470 0.001 0.000 0.312 29 S C 0.768 175.529 174.600 0.267 0.000 1.094 29 S CA -0.472 57.783 58.200 0.092 0.000 1.081 29 S CB 1.786 65.026 63.200 0.066 0.000 1.007 29 S HN 0.646 nan 8.310 nan 0.000 0.475 30 Q N 2.122 121.968 119.800 0.077 0.000 2.061 30 Q HA -0.045 4.296 4.340 0.001 0.000 0.204 30 Q C 0.227 176.365 176.000 0.230 0.000 0.984 30 Q CA 1.263 57.121 55.803 0.093 0.000 0.846 30 Q CB -0.038 28.569 28.738 -0.219 0.000 0.902 30 Q HN 0.578 nan 8.270 nan 0.000 0.421 31 V N 1.273 121.232 119.914 0.074 0.000 2.465 31 V HA 0.294 4.415 4.120 0.001 0.000 0.279 31 V C -0.077 175.915 176.094 -0.170 0.000 1.045 31 V CA -0.670 61.627 62.300 -0.003 0.000 0.938 31 V CB 1.118 32.915 31.823 -0.044 0.000 0.986 31 V HN 0.266 nan 8.190 nan 0.000 0.467 32 A N 4.370 126.932 122.820 -0.431 0.000 2.548 32 A HA 0.126 4.446 4.320 0.001 0.000 0.247 32 A C 0.477 177.891 177.584 -0.284 0.000 1.067 32 A CA 0.094 51.724 52.037 -0.679 0.000 0.757 32 A CB -0.229 18.466 19.000 -0.509 0.000 0.996 32 A HN 0.879 nan 8.150 nan 0.000 0.504 33 E N 2.038 122.109 120.200 -0.215 0.000 1.924 33 E HA 0.447 4.797 4.350 0.001 0.000 0.261 33 E C 0.683 177.233 176.600 -0.084 0.000 1.088 33 E CA 0.584 56.921 56.400 -0.105 0.000 0.909 33 E CB 0.225 29.890 29.700 -0.058 0.000 1.112 33 E HN 1.255 nan 8.360 nan 0.000 0.425 34 G N 1.677 110.430 108.800 -0.079 0.000 2.655 34 G HA2 -0.135 3.826 3.960 0.001 0.000 0.680 34 G HA3 -0.135 3.826 3.960 0.001 0.000 0.680 34 G C 0.308 175.176 174.900 -0.054 0.000 1.302 34 G CA -0.871 44.197 45.100 -0.055 0.000 0.872 34 G HN 0.597 nan 8.290 nan 0.000 0.540 35 G N -0.119 108.662 108.800 -0.031 0.000 2.631 35 G HA2 0.572 4.532 3.960 0.001 0.000 0.271 35 G HA3 0.572 4.532 3.960 0.001 0.000 0.271 35 G C -1.950 172.948 174.900 -0.003 0.000 1.302 35 G CA -0.040 45.050 45.100 -0.017 0.000 1.002 35 G HN 0.706 nan 8.290 nan 0.000 0.519 36 P HA 0.198 nan 4.420 nan 0.000 0.265 36 P C -0.337 177.007 177.300 0.073 0.000 1.193 36 P CA 0.381 63.517 63.100 0.060 0.000 0.765 36 P CB 0.592 32.351 31.700 0.098 0.000 0.823 37 K N 0.159 120.612 120.400 0.089 0.000 2.469 37 K HA 0.665 4.986 4.320 0.001 0.000 0.268 37 K C -1.493 175.164 176.600 0.095 0.000 1.027 37 K CA -1.115 55.208 56.287 0.060 0.000 0.893 37 K CB 0.999 33.507 32.500 0.014 0.000 1.460 37 K HN -0.015 nan 8.250 nan 0.000 0.449 38 V N 2.025 121.950 119.914 0.018 0.000 2.333 38 V HA 0.221 4.342 4.120 0.001 0.000 0.274 38 V C -0.567 175.489 176.094 -0.063 0.000 1.028 38 V CA -0.793 61.505 62.300 -0.003 0.000 0.851 38 V CB 1.201 32.976 31.823 -0.079 0.000 1.000 38 V HN 0.506 nan 8.190 nan 0.000 0.456 39 V N 5.143 125.013 119.914 -0.073 0.000 2.406 39 V HA 0.359 4.480 4.120 0.001 0.000 0.272 39 V C 0.201 176.101 176.094 -0.324 0.000 1.043 39 V CA -0.637 61.539 62.300 -0.206 0.000 0.915 39 V CB 1.138 32.891 31.823 -0.117 0.000 0.988 39 V HN 0.889 nan 8.190 nan 0.000 0.466 40 E N 4.391 124.315 120.200 -0.460 0.000 2.175 40 E HA 0.655 5.006 4.350 0.001 0.000 0.278 40 E C -1.400 174.835 176.600 -0.609 0.000 0.969 40 E CA -0.257 55.922 56.400 -0.369 0.000 0.796 40 E CB 1.634 31.205 29.700 -0.214 0.000 1.104 40 E HN 0.551 nan 8.360 nan 0.000 0.395 41 F N 0.358 120.270 119.950 -0.064 0.000 2.588 41 F HA 0.473 5.000 4.527 0.001 0.000 0.314 41 F C 0.112 175.901 175.800 -0.019 0.000 1.069 41 F CA -0.750 57.220 58.000 -0.050 0.000 0.931 41 F CB 2.477 41.451 39.000 -0.044 0.000 1.260 41 F HN 0.164 nan 8.300 nan 0.000 0.465 42 T N 3.289 117.953 114.554 0.184 0.000 2.886 42 T HA 0.695 5.045 4.350 0.001 0.000 0.292 42 T C -0.790 173.988 174.700 0.129 0.000 1.012 42 T CA -0.679 61.494 62.100 0.122 0.000 0.982 42 T CB 1.371 70.282 68.868 0.071 0.000 1.018 42 T HN 0.427 nan 8.240 nan 0.000 0.451 43 M N 2.738 122.411 119.600 0.121 0.000 2.324 43 M HA 0.457 4.937 4.480 0.001 0.000 0.288 43 M C -1.272 175.104 176.300 0.127 0.000 1.097 43 M CA -0.923 54.458 55.300 0.135 0.000 0.928 43 M CB 2.575 35.270 32.600 0.158 0.000 1.648 43 M HN 0.245 nan 8.290 nan 0.000 0.460 44 V N 4.490 124.466 119.914 0.104 0.000 2.427 44 V HA 0.409 4.530 4.120 0.001 0.000 0.286 44 V C 0.051 176.168 176.094 0.038 0.000 1.034 44 V CA -0.788 61.552 62.300 0.067 0.000 0.893 44 V CB 1.690 33.542 31.823 0.049 0.000 0.982 44 V HN 0.599 nan 8.190 nan 0.000 0.452 45 I N 4.753 125.311 120.570 -0.020 0.000 2.416 45 I HA 0.318 4.489 4.170 0.001 0.000 0.288 45 I C 0.428 176.466 176.117 -0.131 0.000 1.051 45 I CA -0.022 61.183 61.300 -0.157 0.000 1.375 45 I CB 0.651 38.463 38.000 -0.313 0.000 1.407 45 I HN 0.606 nan 8.210 nan 0.000 0.516 46 E N 6.240 126.355 120.200 -0.142 0.000 2.185 46 E HA 0.306 4.656 4.350 0.001 0.000 0.261 46 E C -0.691 175.839 176.600 -0.116 0.000 0.879 46 E CA -0.481 55.865 56.400 -0.089 0.000 0.756 46 E CB 1.704 31.379 29.700 -0.041 0.000 1.152 46 E HN 0.468 nan 8.360 nan 0.000 0.416 47 E N 3.470 123.622 120.200 -0.081 0.000 2.044 47 E HA 0.167 4.518 4.350 0.001 0.000 0.282 47 E C -0.097 176.490 176.600 -0.021 0.000 1.031 47 E CA -0.187 56.181 56.400 -0.052 0.000 0.824 47 E CB 0.795 30.502 29.700 0.012 0.000 1.076 47 E HN 0.341 nan 8.360 nan 0.000 0.395 48 K N 1.734 122.108 120.400 -0.044 0.000 2.509 48 K HA 0.468 4.789 4.320 0.001 0.000 0.266 48 K C -0.753 175.772 176.600 -0.125 0.000 0.987 48 K CA -1.096 55.156 56.287 -0.058 0.000 0.868 48 K CB 1.809 34.278 32.500 -0.052 0.000 1.421 48 K HN -0.001 nan 8.250 nan 0.000 0.444 49 K N 1.783 122.082 120.400 -0.168 0.000 2.205 49 K HA 0.364 4.685 4.320 0.001 0.000 0.279 49 K C -0.154 176.333 176.600 -0.189 0.000 1.027 49 K CA -0.541 55.584 56.287 -0.270 0.000 0.932 49 K CB 0.649 32.986 32.500 -0.273 0.000 1.032 49 K HN 0.615 nan 8.250 nan 0.000 0.466 50 I N -1.044 119.395 120.570 -0.218 0.000 2.689 50 I HA 0.436 4.607 4.170 0.001 0.000 0.299 50 I C -0.691 175.299 176.117 -0.211 0.000 1.059 50 I CA -1.301 59.892 61.300 -0.177 0.000 1.055 50 I CB 1.971 39.877 38.000 -0.157 0.000 1.243 50 I HN 0.074 nan 8.210 nan 0.000 0.425 51 V N 5.654 125.471 119.914 -0.163 0.000 2.370 51 V HA 0.199 4.320 4.120 0.001 0.000 0.279 51 V C 0.755 176.743 176.094 -0.175 0.000 1.029 51 V CA -0.340 61.860 62.300 -0.166 0.000 0.870 51 V CB 1.220 32.978 31.823 -0.109 0.000 0.984 51 V HN 0.825 nan 8.190 nan 0.000 0.451 52 I N 1.116 121.533 120.570 -0.255 0.000 3.860 52 I HA 0.397 4.567 4.170 0.001 0.000 0.319 52 I C 0.295 176.322 176.117 -0.151 0.000 1.279 52 I CA 0.065 61.224 61.300 -0.236 0.000 1.220 52 I CB -0.288 37.459 38.000 -0.422 0.000 1.027 52 I HN 0.677 nan 8.210 nan 0.000 0.428 53 D N -0.810 119.516 120.400 -0.123 0.000 2.643 53 D HA 0.190 4.830 4.640 0.001 0.000 0.283 53 D C -0.108 176.178 176.300 -0.023 0.000 1.242 53 D CA -0.186 53.794 54.000 -0.034 0.000 0.863 53 D CB 0.250 41.077 40.800 0.046 0.000 1.382 53 D HN 0.014 nan 8.370 nan 0.000 0.444 54 D N -0.933 119.469 120.400 0.002 0.000 2.363 54 D HA 0.128 4.769 4.640 0.001 0.000 0.226 54 D C 1.156 177.466 176.300 0.015 0.000 1.020 54 D CA 0.407 54.409 54.000 0.004 0.000 0.892 54 D CB -0.287 40.518 40.800 0.008 0.000 0.900 54 D HN 0.444 nan 8.370 nan 0.000 0.531 55 A N -0.116 122.723 122.820 0.031 0.000 2.308 55 A HA 0.568 4.889 4.320 0.001 0.000 0.217 55 A C 1.818 179.422 177.584 0.034 0.000 1.216 55 A CA 0.173 52.242 52.037 0.052 0.000 0.864 55 A CB -0.544 18.524 19.000 0.113 0.000 0.902 55 A HN 0.516 nan 8.150 nan 0.000 0.499 56 G N -0.350 108.448 108.800 -0.003 0.000 2.160 56 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 56 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 56 G C 0.272 175.145 174.900 -0.045 0.000 1.022 56 G CA 0.374 45.459 45.100 -0.025 0.000 0.741 56 G HN 0.564 nan 8.290 nan 0.000 0.508 57 T N 0.927 115.433 114.554 -0.080 0.000 2.888 57 T HA 0.436 4.786 4.350 0.001 0.000 0.301 57 T C 0.437 175.003 174.700 -0.223 0.000 1.001 57 T CA 0.428 62.434 62.100 -0.157 0.000 1.147 57 T CB 1.263 69.914 68.868 -0.361 0.000 0.931 57 T HN 0.478 nan 8.240 nan 0.000 0.541 58 E N 1.281 121.377 120.200 -0.174 0.000 2.221 58 E HA 0.673 5.023 4.350 0.001 0.000 0.268 58 E C -1.015 175.445 176.600 -0.233 0.000 0.933 58 E CA -0.909 55.372 56.400 -0.199 0.000 0.809 58 E CB 1.989 31.617 29.700 -0.121 0.000 1.190 58 E HN 0.235 nan 8.360 nan 0.000 0.406 59 V N 1.830 121.552 119.914 -0.321 0.000 2.841 59 V HA 0.140 4.261 4.120 0.001 0.000 0.310 59 V C -0.844 175.090 176.094 -0.265 0.000 1.090 59 V CA -0.817 61.286 62.300 -0.329 0.000 0.930 59 V CB 2.013 33.392 31.823 -0.739 0.000 1.014 59 V HN 0.702 nan 8.190 nan 0.000 0.425 60 H N 3.409 122.405 119.070 -0.122 0.000 2.969 60 H HA 0.489 5.045 4.556 0.001 0.000 0.269 60 H C 0.362 175.611 175.328 -0.132 0.000 1.223 60 H CA 0.114 56.111 56.048 -0.085 0.000 1.400 60 H CB 1.233 30.982 29.762 -0.022 0.000 1.500 60 H HN 0.801 nan 8.280 nan 0.000 0.486 61 A N 4.076 126.841 122.820 -0.092 0.000 2.351 61 A HA 0.420 4.741 4.320 0.001 0.000 0.257 61 A C 0.345 177.868 177.584 -0.102 0.000 1.087 61 A CA -0.372 51.617 52.037 -0.080 0.000 0.798 61 A CB 0.479 19.440 19.000 -0.066 0.000 1.033 61 A HN 0.745 nan 8.150 nan 0.000 0.488 62 M N 2.205 121.721 119.600 -0.141 0.000 1.999 62 M HA 0.432 4.913 4.480 0.001 0.000 0.299 62 M C -0.245 175.899 176.300 -0.261 0.000 0.900 62 M CA 0.071 55.223 55.300 -0.247 0.000 0.904 62 M CB 1.533 33.962 32.600 -0.285 0.000 1.477 62 M HN 0.749 nan 8.290 nan 0.000 0.403 63 A N 2.795 125.482 122.820 -0.221 0.000 2.303 63 A HA 0.784 5.105 4.320 0.001 0.000 0.320 63 A C -0.922 176.591 177.584 -0.120 0.000 1.192 63 A CA -0.483 51.480 52.037 -0.123 0.000 0.821 63 A CB 0.459 19.446 19.000 -0.022 0.000 1.188 63 A HN 0.648 nan 8.150 nan 0.000 0.492 64 F N 2.163 122.120 119.950 0.011 0.000 2.504 64 F HA 0.171 4.699 4.527 0.001 0.000 0.369 64 F C 1.428 177.264 175.800 0.059 0.000 1.082 64 F CA 1.164 59.188 58.000 0.041 0.000 1.216 64 F CB 0.322 39.410 39.000 0.147 0.000 1.108 64 F HN 0.850 nan 8.300 nan 0.000 0.554 65 N N 2.097 120.932 118.700 0.225 0.000 2.753 65 N HA -0.222 4.519 4.740 0.001 0.000 0.251 65 N C 0.919 176.497 175.510 0.113 0.000 1.097 65 N CA 1.303 54.449 53.050 0.160 0.000 0.786 65 N CB -1.083 37.517 38.487 0.188 0.000 1.137 65 N HN 1.135 nan 8.380 nan 0.000 0.566 66 G N -2.402 106.444 108.800 0.077 0.000 2.148 66 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 66 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 66 G C 0.151 175.083 174.900 0.053 0.000 0.981 66 G CA 1.445 46.572 45.100 0.044 0.000 0.670 66 G HN 1.434 nan 8.290 nan 0.000 0.528 67 T N -3.233 111.373 114.554 0.086 0.000 2.901 67 T HA 0.740 5.090 4.350 0.001 0.000 0.293 67 T C -0.824 173.929 174.700 0.088 0.000 1.084 67 T CA -0.410 61.738 62.100 0.080 0.000 1.008 67 T CB 3.026 71.951 68.868 0.095 0.000 1.170 67 T HN 0.931 nan 8.240 nan 0.000 0.509 68 V N 3.350 123.300 119.914 0.061 0.000 2.447 68 V HA 0.512 4.633 4.120 0.001 0.000 0.292 68 V C -2.188 173.903 176.094 -0.004 0.000 1.021 68 V CA -1.755 60.577 62.300 0.054 0.000 0.850 68 V CB 1.562 33.438 31.823 0.090 0.000 1.005 68 V HN 0.871 nan 8.190 nan 0.000 0.426 69 P HA 0.248 nan 4.420 nan 0.000 0.277 69 P C 0.355 177.725 177.300 0.117 0.000 1.271 69 P CA 0.033 63.138 63.100 0.009 0.000 0.795 69 P CB 1.065 32.728 31.700 -0.061 0.000 1.101 70 G N 0.329 109.237 108.800 0.181 0.000 2.667 70 G HA2 0.304 4.265 3.960 0.001 0.000 0.250 70 G HA3 0.304 4.265 3.960 0.001 0.000 0.250 70 G C -2.245 172.836 174.900 0.302 0.000 1.212 70 G CA -0.995 44.288 45.100 0.304 0.000 0.874 70 G HN 0.438 nan 8.290 nan 0.000 0.561 71 P HA 0.132 nan 4.420 nan 0.000 0.272 71 P C -0.536 176.900 177.300 0.225 0.000 1.230 71 P CA -0.514 62.756 63.100 0.283 0.000 0.788 71 P CB 1.202 33.047 31.700 0.242 0.000 0.949 72 L N 2.415 123.713 121.223 0.125 0.000 2.290 72 L HA 0.326 4.666 4.340 0.001 0.000 0.284 72 L C 0.137 176.996 176.870 -0.017 0.000 1.078 72 L CA -0.039 54.734 54.840 -0.111 0.000 0.815 72 L CB 0.050 41.931 42.059 -0.296 0.000 1.162 72 L HN 0.290 nan 8.230 nan 0.000 0.435 73 M N 5.236 124.781 119.600 -0.092 0.000 2.238 73 M HA 0.482 4.963 4.480 0.001 0.000 0.350 73 M C -1.029 175.227 176.300 -0.074 0.000 1.138 73 M CA -0.696 54.474 55.300 -0.218 0.000 1.040 73 M CB 1.780 33.867 32.600 -0.855 0.000 1.639 73 M HN 0.275 nan 8.290 nan 0.000 0.451 74 V N 4.341 124.377 119.914 0.204 0.000 2.495 74 V HA 0.766 4.886 4.120 0.001 0.000 0.298 74 V C -0.163 176.059 176.094 0.213 0.000 1.031 74 V CA -0.701 61.610 62.300 0.020 0.000 0.871 74 V CB 1.616 33.215 31.823 -0.374 0.000 0.988 74 V HN 0.780 nan 8.190 nan 0.000 0.432 75 V N 1.822 121.765 119.914 0.048 0.000 3.103 75 V HA 0.748 4.869 4.120 0.001 0.000 0.311 75 V C -1.139 174.887 176.094 -0.113 0.000 1.322 75 V CA -0.854 61.493 62.300 0.079 0.000 1.063 75 V CB 2.277 34.152 31.823 0.088 0.000 1.090 75 V HN 0.833 nan 8.190 nan 0.000 0.462 76 H N -0.476 118.632 119.070 0.064 0.000 2.710 76 H HA 0.583 5.140 4.556 0.001 0.000 0.361 76 H C -0.312 175.031 175.328 0.024 0.000 1.175 76 H CA -0.287 55.794 56.048 0.055 0.000 1.206 76 H CB 1.365 31.154 29.762 0.045 0.000 1.750 76 H HN 0.916 nan 8.280 nan 0.000 0.553 77 Q N 1.149 121.044 119.800 0.157 0.000 2.283 77 Q HA -0.089 4.251 4.340 0.001 0.000 0.301 77 Q C -0.447 175.565 176.000 0.020 0.000 1.063 77 Q CA 0.610 56.460 55.803 0.078 0.000 0.952 77 Q CB 0.121 28.914 28.738 0.092 0.000 1.166 77 Q HN 0.708 nan 8.270 nan 0.000 0.381 78 D N 1.799 122.160 120.400 -0.066 0.000 3.006 78 D HA -0.159 4.481 4.640 0.001 0.000 0.205 78 D C -0.908 175.262 176.300 -0.217 0.000 1.075 78 D CA 1.113 55.020 54.000 -0.155 0.000 1.000 78 D CB -0.578 40.178 40.800 -0.074 0.000 1.097 78 D HN 0.601 nan 8.370 nan 0.000 0.426 79 D N -1.087 119.223 120.400 -0.149 0.000 2.423 79 D HA 0.376 5.017 4.640 0.001 0.000 0.255 79 D C 0.247 176.372 176.300 -0.292 0.000 1.174 79 D CA 0.053 54.007 54.000 -0.077 0.000 1.008 79 D CB 0.380 41.190 40.800 0.017 0.000 1.101 79 D HN -0.021 nan 8.370 nan 0.000 0.516 80 Y N -0.098 120.117 120.300 -0.141 0.000 2.429 80 Y HA 0.437 4.987 4.550 0.001 0.000 0.342 80 Y C -0.069 175.641 175.900 -0.316 0.000 1.004 80 Y CA -0.836 57.116 58.100 -0.246 0.000 1.075 80 Y CB 1.523 39.880 38.460 -0.172 0.000 1.214 80 Y HN 0.081 nan 8.280 nan 0.000 0.455 81 L N 3.354 124.288 121.223 -0.481 0.000 2.298 81 L HA 0.518 4.859 4.340 0.001 0.000 0.284 81 L C -0.786 175.873 176.870 -0.353 0.000 1.013 81 L CA -0.461 54.117 54.840 -0.437 0.000 0.824 81 L CB 1.078 42.630 42.059 -0.846 0.000 1.221 81 L HN 0.726 nan 8.230 nan 0.000 0.418 82 E N 5.673 125.814 120.200 -0.097 0.000 2.114 82 E HA 0.321 4.672 4.350 0.001 0.000 0.266 82 E C -1.573 175.058 176.600 0.051 0.000 0.896 82 E CA -0.551 55.822 56.400 -0.044 0.000 0.750 82 E CB 1.446 31.119 29.700 -0.045 0.000 1.121 82 E HN 0.585 nan 8.360 nan 0.000 0.413 83 L N 4.299 125.567 121.223 0.074 0.000 2.295 83 L HA 0.469 4.809 4.340 0.001 0.000 0.285 83 L C -0.827 176.112 176.870 0.115 0.000 1.035 83 L CA -0.349 54.577 54.840 0.144 0.000 0.806 83 L CB 1.791 43.974 42.059 0.208 0.000 1.214 83 L HN 0.557 nan 8.230 nan 0.000 0.426 84 T N 5.978 120.596 114.554 0.107 0.000 2.801 84 T HA 0.347 4.697 4.350 0.001 0.000 0.306 84 T C -0.375 174.385 174.700 0.100 0.000 1.020 84 T CA -0.241 61.910 62.100 0.085 0.000 0.948 84 T CB 0.802 69.706 68.868 0.060 0.000 0.962 84 T HN 0.325 nan 8.240 nan 0.000 0.465 85 L N 5.884 127.171 121.223 0.107 0.000 2.282 85 L HA 0.656 4.996 4.340 0.001 0.000 0.288 85 L C -1.000 175.931 176.870 0.101 0.000 1.033 85 L CA -0.451 54.462 54.840 0.122 0.000 0.807 85 L CB 0.605 42.755 42.059 0.150 0.000 1.209 85 L HN 0.576 nan 8.230 nan 0.000 0.423 86 I N 4.631 125.256 120.570 0.092 0.000 2.406 86 I HA 0.371 4.542 4.170 0.001 0.000 0.290 86 I C -0.504 175.649 176.117 0.060 0.000 0.999 86 I CA -0.605 60.737 61.300 0.070 0.000 1.124 86 I CB 1.727 39.762 38.000 0.057 0.000 1.289 86 I HN 0.541 nan 8.210 nan 0.000 0.441 87 N N 8.226 126.965 118.700 0.065 0.000 2.621 87 N HA 0.406 5.146 4.740 0.001 0.000 0.237 87 N C -2.722 172.823 175.510 0.058 0.000 0.997 87 N CA -2.203 50.890 53.050 0.073 0.000 0.918 87 N CB 1.053 39.613 38.487 0.122 0.000 1.122 87 N HN 0.138 nan 8.380 nan 0.000 0.510 88 P HA -0.008 nan 4.420 nan 0.000 0.266 88 P C 0.589 177.913 177.300 0.039 0.000 1.193 88 P CA 0.141 63.262 63.100 0.035 0.000 0.770 88 P CB 0.504 32.219 31.700 0.025 0.000 0.836 89 E N 0.630 120.849 120.200 0.032 0.000 2.338 89 E HA -0.164 4.187 4.350 0.001 0.000 0.197 89 E C 0.839 177.457 176.600 0.031 0.000 1.007 89 E CA 1.466 57.884 56.400 0.030 0.000 0.849 89 E CB -0.917 28.798 29.700 0.024 0.000 0.774 89 E HN 0.474 nan 8.360 nan 0.000 0.506 90 T N -1.075 113.497 114.554 0.030 0.000 2.995 90 T HA -0.040 4.310 4.350 0.001 0.000 0.269 90 T C 0.916 175.639 174.700 0.039 0.000 1.091 90 T CA 0.221 62.340 62.100 0.030 0.000 1.128 90 T CB -0.255 68.628 68.868 0.025 0.000 0.891 90 T HN -0.007 nan 8.240 nan 0.000 0.492 91 N N 2.098 120.827 118.700 0.048 0.000 2.381 91 N HA 0.236 4.976 4.740 0.001 0.000 0.254 91 N C 1.287 176.837 175.510 0.066 0.000 1.264 91 N CA 0.610 53.703 53.050 0.071 0.000 0.942 91 N CB 1.211 39.764 38.487 0.109 0.000 1.190 91 N HN 0.502 nan 8.380 nan 0.000 0.495 92 T N -2.963 111.635 114.554 0.074 0.000 3.040 92 T HA 0.382 4.733 4.350 0.001 0.000 0.266 92 T C 0.485 175.190 174.700 0.008 0.000 1.005 92 T CA -0.033 62.093 62.100 0.042 0.000 0.906 92 T CB -0.063 68.833 68.868 0.047 0.000 1.082 92 T HN 0.220 nan 8.240 nan 0.000 0.531 93 L N 1.294 122.504 121.223 -0.023 0.000 2.333 93 L HA 0.645 4.985 4.340 0.001 0.000 0.263 93 L C -0.041 176.565 176.870 -0.441 0.000 1.014 93 L CA -1.419 53.300 54.840 -0.203 0.000 0.820 93 L CB 2.171 44.082 42.059 -0.247 0.000 1.352 93 L HN 0.125 nan 8.230 nan 0.000 0.421 94 M N 1.767 121.138 119.600 -0.382 0.000 2.250 94 M HA 0.336 4.817 4.480 0.001 0.000 0.344 94 M C -1.207 174.758 176.300 -0.558 0.000 1.150 94 M CA 0.349 55.465 55.300 -0.308 0.000 1.147 94 M CB 0.403 32.925 32.600 -0.130 0.000 1.498 94 M HN 0.562 nan 8.290 nan 0.000 0.461 95 H N 2.600 121.670 119.070 -0.001 0.000 2.985 95 H HA 0.600 5.156 4.556 0.001 0.000 0.360 95 H C -0.997 174.348 175.328 0.029 0.000 1.221 95 H CA -0.677 55.363 56.048 -0.013 0.000 1.121 95 H CB 1.898 31.611 29.762 -0.081 0.000 1.854 95 H HN 0.822 nan 8.280 nan 0.000 0.551 96 N N 0.307 119.125 118.700 0.197 0.000 3.449 96 N HA 0.371 5.112 4.740 0.001 0.000 0.312 96 N C -1.739 173.896 175.510 0.209 0.000 1.582 96 N CA -0.642 52.507 53.050 0.165 0.000 0.850 96 N CB 1.645 40.199 38.487 0.112 0.000 1.822 96 N HN 0.443 nan 8.380 nan 0.000 0.577 97 I N -0.070 120.575 120.570 0.124 0.000 2.644 97 I HA 0.426 4.596 4.170 0.001 0.000 0.291 97 I C -1.927 174.123 176.117 -0.112 0.000 1.180 97 I CA -0.537 60.768 61.300 0.008 0.000 1.040 97 I CB 1.820 39.734 38.000 -0.143 0.000 1.255 97 I HN 0.651 nan 8.210 nan 0.000 0.422 98 D N 7.075 127.319 120.400 -0.260 0.000 2.425 98 D HA 0.331 4.972 4.640 0.001 0.000 0.240 98 D C -1.544 174.542 176.300 -0.357 0.000 1.080 98 D CA -0.085 53.762 54.000 -0.256 0.000 0.836 98 D CB 0.561 41.161 40.800 -0.333 0.000 1.125 98 D HN 0.223 nan 8.370 nan 0.000 0.525 99 F N 2.906 122.717 119.950 -0.230 0.000 2.391 99 F HA 0.255 4.783 4.527 0.001 0.000 0.359 99 F C 1.851 177.536 175.800 -0.192 0.000 1.122 99 F CA -0.493 57.350 58.000 -0.263 0.000 1.120 99 F CB 1.149 39.824 39.000 -0.541 0.000 1.142 99 F HN 0.526 nan 8.300 nan 0.000 0.483 100 H N 1.953 121.030 119.070 0.010 0.000 2.518 100 H HA -0.098 4.459 4.556 0.001 0.000 0.289 100 H C 1.870 177.095 175.328 -0.172 0.000 1.051 100 H CA 0.579 56.648 56.048 0.034 0.000 1.280 100 H CB 0.467 30.368 29.762 0.231 0.000 1.380 100 H HN 0.749 nan 8.280 nan 0.000 0.566 101 A N 0.979 123.574 122.820 -0.375 0.000 2.119 101 A HA 0.283 4.604 4.320 0.001 0.000 0.216 101 A C 1.387 178.516 177.584 -0.759 0.000 1.152 101 A CA 0.479 51.834 52.037 -1.138 0.000 0.708 101 A CB 0.005 18.416 19.000 -0.981 0.000 0.805 101 A HN 0.313 nan 8.150 nan 0.000 0.460 102 A N -0.711 121.631 122.820 -0.798 0.000 2.279 102 A HA 0.608 4.929 4.320 0.001 0.000 0.303 102 A C -0.010 177.361 177.584 -0.355 0.000 1.108 102 A CA -0.125 51.403 52.037 -0.848 0.000 0.830 102 A CB 0.378 18.602 19.000 -1.293 0.000 1.106 102 A HN 0.160 nan 8.150 nan 0.000 0.493 103 T N 0.602 115.023 114.554 -0.222 0.000 2.809 103 T HA 0.677 5.027 4.350 0.001 0.000 0.284 103 T C 0.033 174.697 174.700 -0.060 0.000 0.992 103 T CA 0.550 62.587 62.100 -0.104 0.000 0.957 103 T CB 0.947 69.781 68.868 -0.057 0.000 0.942 103 T HN 2.169 nan 8.240 nan 0.000 0.439 104 G N 1.903 110.677 108.800 -0.043 0.000 2.576 104 G HA2 0.419 4.380 3.960 0.001 0.000 0.686 104 G HA3 0.419 4.380 3.960 0.001 0.000 0.686 104 G C 0.151 175.046 174.900 -0.009 0.000 1.242 104 G CA -0.332 44.759 45.100 -0.015 0.000 0.819 104 G HN 1.765 nan 8.290 nan 0.000 0.655 105 A N -0.017 122.808 122.820 0.007 0.000 2.511 105 A HA 0.102 4.422 4.320 0.001 0.000 0.297 105 A C 1.460 179.054 177.584 0.016 0.000 1.476 105 A CA 1.655 53.702 52.037 0.017 0.000 0.757 105 A CB -1.854 17.162 19.000 0.027 0.000 1.072 105 A HN 2.558 nan 8.150 nan 0.000 0.413 106 L N -3.516 117.715 121.223 0.013 0.000 3.678 106 L HA -0.261 4.080 4.340 0.001 0.000 0.425 106 L C 1.596 178.470 176.870 0.007 0.000 1.240 106 L CA 0.819 55.670 54.840 0.019 0.000 0.876 106 L CB -2.036 40.044 42.059 0.034 0.000 1.766 106 L HN 2.356 nan 8.230 nan 0.000 0.917 107 G N -1.699 107.091 108.800 -0.018 0.000 2.155 107 G HA2 0.034 3.995 3.960 0.001 0.000 0.257 107 G HA3 0.034 3.995 3.960 0.001 0.000 0.257 107 G C 1.155 176.047 174.900 -0.013 0.000 0.983 107 G CA 0.691 45.763 45.100 -0.046 0.000 0.676 107 G HN 1.888 nan 8.290 nan 0.000 0.528 108 G N -1.880 106.930 108.800 0.016 0.000 2.218 108 G HA2 0.124 4.084 3.960 0.001 0.000 0.216 108 G HA3 0.124 4.084 3.960 0.001 0.000 0.216 108 G C 1.930 176.872 174.900 0.069 0.000 0.994 108 G CA 1.055 46.198 45.100 0.071 0.000 0.637 108 G HN 1.837 nan 8.290 nan 0.000 0.505 109 G N 0.839 109.663 108.800 0.040 0.000 2.450 109 G HA2 0.197 4.157 3.960 0.001 0.000 0.220 109 G HA3 0.197 4.157 3.960 0.001 0.000 0.220 109 G C 1.718 176.650 174.900 0.054 0.000 1.130 109 G CA 1.825 46.952 45.100 0.045 0.000 0.760 109 G HN 1.473 nan 8.290 nan 0.000 0.557 110 G N 0.196 109.024 108.800 0.046 0.000 2.534 110 G HA2 0.081 4.042 3.960 0.001 0.000 0.217 110 G HA3 0.081 4.042 3.960 0.001 0.000 0.217 110 G C 1.375 176.303 174.900 0.046 0.000 1.128 110 G CA 0.309 45.435 45.100 0.043 0.000 0.784 110 G HN 0.448 nan 8.290 nan 0.000 0.542 111 L N 0.755 122.011 121.223 0.055 0.000 2.808 111 L HA 0.231 4.572 4.340 0.001 0.000 0.246 111 L C 1.490 178.401 176.870 0.069 0.000 1.153 111 L CA 0.593 55.467 54.840 0.058 0.000 0.956 111 L CB 0.670 42.765 42.059 0.060 0.000 1.270 111 L HN 0.212 nan 8.230 nan 0.000 0.528 112 T N -5.026 109.574 114.554 0.077 0.000 3.288 112 T HA 0.219 4.569 4.350 0.001 0.000 0.293 112 T C 0.299 175.050 174.700 0.086 0.000 1.008 112 T CA -0.444 61.710 62.100 0.090 0.000 0.929 112 T CB -0.068 68.869 68.868 0.115 0.000 1.152 112 T HN 0.101 nan 8.240 nan 0.000 0.517 113 E N 2.435 122.676 120.200 0.068 0.000 2.220 113 E HA 0.356 4.706 4.350 0.001 0.000 0.272 113 E C -0.503 176.129 176.600 0.053 0.000 1.099 113 E CA -0.353 56.081 56.400 0.058 0.000 0.907 113 E CB 0.260 29.985 29.700 0.041 0.000 1.022 113 E HN 0.582 nan 8.360 nan 0.000 0.428 114 I N 0.356 120.963 120.570 0.062 0.000 2.436 114 I HA 0.296 4.467 4.170 0.001 0.000 0.289 114 I C -0.239 175.903 176.117 0.042 0.000 1.010 114 I CA -0.858 60.476 61.300 0.057 0.000 1.098 114 I CB 1.304 39.349 38.000 0.075 0.000 1.266 114 I HN 0.165 nan 8.210 nan 0.000 0.434 115 N N 5.302 124.016 118.700 0.025 0.000 2.381 115 N HA 0.409 5.150 4.740 0.001 0.000 0.254 115 N C -2.512 173.016 175.510 0.030 0.000 1.264 115 N CA -1.328 51.727 53.050 0.009 0.000 0.942 115 N CB 0.295 38.785 38.487 0.004 0.000 1.190 115 N HN 0.427 nan 8.380 nan 0.000 0.495 116 P HA 0.035 nan 4.420 nan 0.000 0.264 116 P C 0.500 177.821 177.300 0.034 0.000 1.193 116 P CA 0.846 63.972 63.100 0.043 0.000 0.763 116 P CB 0.514 32.235 31.700 0.035 0.000 0.810 117 G N 1.612 110.435 108.800 0.038 0.000 2.194 117 G HA2 -0.187 3.774 3.960 0.001 0.000 0.236 117 G HA3 -0.187 3.774 3.960 0.001 0.000 0.236 117 G C -0.021 174.898 174.900 0.032 0.000 0.987 117 G CA -0.301 44.818 45.100 0.031 0.000 0.635 117 G HN 0.540 nan 8.290 nan 0.000 0.520 118 E N 0.103 120.327 120.200 0.039 0.000 2.249 118 E HA 0.671 5.021 4.350 0.001 0.000 0.263 118 E C 0.032 176.661 176.600 0.049 0.000 0.950 118 E CA -0.721 55.702 56.400 0.040 0.000 0.827 118 E CB 1.519 31.242 29.700 0.038 0.000 1.220 118 E HN 0.508 nan 8.360 nan 0.000 0.411 119 K N -0.595 119.834 120.400 0.047 0.000 2.495 119 K HA 0.714 5.034 4.320 0.001 0.000 0.268 119 K C -1.072 175.561 176.600 0.055 0.000 1.008 119 K CA -0.783 55.536 56.287 0.055 0.000 0.882 119 K CB 2.412 34.941 32.500 0.048 0.000 1.443 119 K HN 0.419 nan 8.250 nan 0.000 0.447 120 T N 0.272 114.865 114.554 0.065 0.000 2.853 120 T HA 0.517 4.867 4.350 0.001 0.000 0.311 120 T C -1.830 172.912 174.700 0.069 0.000 1.307 120 T CA -0.810 61.328 62.100 0.064 0.000 1.019 120 T CB 1.144 70.056 68.868 0.073 0.000 1.264 120 T HN 0.498 nan 8.240 nan 0.000 0.497 121 I N 3.983 124.590 120.570 0.062 0.000 2.439 121 I HA 0.532 4.702 4.170 0.001 0.000 0.285 121 I C -0.830 175.328 176.117 0.068 0.000 1.021 121 I CA -0.850 60.487 61.300 0.060 0.000 1.091 121 I CB 1.063 39.085 38.000 0.036 0.000 1.242 121 I HN 0.559 nan 8.210 nan 0.000 0.439 122 L N 7.251 128.529 121.223 0.093 0.000 2.334 122 L HA 0.654 4.994 4.340 0.001 0.000 0.276 122 L C -0.420 176.498 176.870 0.080 0.000 1.014 122 L CA -0.253 54.652 54.840 0.109 0.000 0.815 122 L CB 1.562 43.726 42.059 0.175 0.000 1.268 122 L HN 0.664 nan 8.230 nan 0.000 0.428 123 R N 4.553 125.099 120.500 0.078 0.000 2.532 123 R HA 0.601 4.941 4.340 0.001 0.000 0.297 123 R C -1.867 174.505 176.300 0.120 0.000 0.984 123 R CA -0.544 55.576 56.100 0.033 0.000 0.884 123 R CB 1.169 31.479 30.300 0.015 0.000 1.182 123 R HN 0.671 nan 8.270 nan 0.000 0.442 124 F N 0.955 120.876 119.950 -0.048 0.000 2.613 124 F HA 0.540 5.067 4.527 0.001 0.000 0.314 124 F C -1.245 174.499 175.800 -0.092 0.000 1.075 124 F CA -1.240 56.718 58.000 -0.071 0.000 0.945 124 F CB 1.335 40.227 39.000 -0.180 0.000 1.310 124 F HN 0.245 nan 8.300 nan 0.000 0.467 125 K N 2.126 122.556 120.400 0.050 0.000 2.227 125 K HA 0.676 4.997 4.320 0.001 0.000 0.280 125 K C -0.441 176.104 176.600 -0.093 0.000 1.041 125 K CA -0.630 55.457 56.287 -0.335 0.000 0.905 125 K CB 1.291 33.555 32.500 -0.393 0.000 1.068 125 K HN 0.943 nan 8.250 nan 0.000 0.470 126 A N 3.921 126.601 122.820 -0.233 0.000 3.037 126 A HA 0.055 4.376 4.320 0.001 0.000 0.272 126 A C 1.104 178.648 177.584 -0.068 0.000 1.723 126 A CA -0.242 51.758 52.037 -0.061 0.000 1.413 126 A CB -0.755 18.181 19.000 -0.106 0.000 1.112 126 A HN 0.923 nan 8.150 nan 0.000 0.606 127 T N -1.461 113.060 114.554 -0.054 0.000 3.035 127 T HA 0.042 4.392 4.350 0.001 0.000 0.268 127 T C 0.651 175.362 174.700 0.018 0.000 1.109 127 T CA 0.940 63.019 62.100 -0.035 0.000 1.119 127 T CB -0.222 68.626 68.868 -0.033 0.000 0.900 127 T HN 0.511 nan 8.240 nan 0.000 0.503 128 K N 2.694 123.119 120.400 0.042 0.000 2.323 128 K HA 0.446 4.766 4.320 0.001 0.000 0.259 128 K C -2.986 173.769 176.600 0.259 0.000 0.947 128 K CA -2.469 53.907 56.287 0.149 0.000 0.819 128 K CB 2.111 34.738 32.500 0.212 0.000 1.109 128 K HN 0.111 nan 8.250 nan 0.000 0.429 129 P HA 0.291 nan 4.420 nan 0.000 0.285 129 P C -0.225 177.125 177.300 0.082 0.000 1.259 129 P CA 0.002 63.264 63.100 0.270 0.000 0.794 129 P CB 1.538 33.407 31.700 0.282 0.000 0.940 130 G N 1.270 110.015 108.800 -0.092 0.000 2.369 130 G HA2 0.278 4.238 3.960 0.001 0.000 0.293 130 G HA3 0.278 4.238 3.960 0.001 0.000 0.293 130 G C -1.095 173.419 174.900 -0.643 0.000 1.301 130 G CA -0.387 44.042 45.100 -1.117 0.000 0.913 130 G HN 0.483 nan 8.290 nan 0.000 0.540 131 V N -1.919 117.510 119.914 -0.808 0.000 2.481 131 V HA 0.910 5.031 4.120 0.001 0.000 0.286 131 V C -0.430 175.365 176.094 -0.499 0.000 1.042 131 V CA -0.849 61.232 62.300 -0.365 0.000 0.928 131 V CB 0.785 32.468 31.823 -0.234 0.000 0.986 131 V HN 0.776 nan 8.190 nan 0.000 0.462 132 F N 1.678 121.592 119.950 -0.059 0.000 2.588 132 F HA 0.669 5.197 4.527 0.001 0.000 0.310 132 F C 0.076 175.867 175.800 -0.016 0.000 1.082 132 F CA -1.017 56.994 58.000 0.019 0.000 0.929 132 F CB 2.232 41.282 39.000 0.083 0.000 1.254 132 F HN 0.402 nan 8.300 nan 0.000 0.455 133 V N 2.307 122.312 119.914 0.152 0.000 2.834 133 V HA 0.242 4.362 4.120 0.001 0.000 0.301 133 V C -0.909 175.033 176.094 -0.253 0.000 1.066 133 V CA -0.333 61.892 62.300 -0.125 0.000 1.052 133 V CB 1.204 32.924 31.823 -0.171 0.000 1.021 133 V HN 0.641 nan 8.190 nan 0.000 0.480 134 Y N 2.311 122.418 120.300 -0.321 0.000 2.524 134 Y HA 0.867 5.418 4.550 0.001 0.000 0.347 134 Y C -0.690 175.003 175.900 -0.346 0.000 1.005 134 Y CA -1.557 56.222 58.100 -0.534 0.000 1.025 134 Y CB 1.313 39.275 38.460 -0.831 0.000 1.275 134 Y HN 0.864 nan 8.280 nan 0.000 0.460 135 H N 0.228 119.255 119.070 -0.070 0.000 3.037 135 H HA 0.499 5.056 4.556 0.001 0.000 0.336 135 H C -1.448 174.016 175.328 0.225 0.000 1.323 135 H CA -1.498 54.617 56.048 0.111 0.000 1.159 135 H CB 0.738 30.503 29.762 0.004 0.000 1.882 135 H HN 1.138 nan 8.280 nan 0.000 0.535 136 C N 1.864 121.462 119.300 0.498 0.000 2.652 136 C HA 0.754 5.215 4.460 0.001 0.000 0.412 136 C C 0.797 175.995 174.990 0.346 0.000 1.294 136 C CA 0.687 59.911 59.018 0.343 0.000 2.127 136 C CB -1.027 26.831 27.740 0.196 0.000 2.691 136 C HN 1.033 nan 8.230 nan 0.000 0.615 137 A N 6.685 129.643 122.820 0.229 0.000 3.422 137 A HA 0.451 4.771 4.320 0.001 0.000 0.271 137 A C -2.729 174.946 177.584 0.152 0.000 1.104 137 A CA -0.585 51.588 52.037 0.227 0.000 0.899 137 A CB 0.286 19.420 19.000 0.223 0.000 1.309 137 A HN 0.796 nan 8.150 nan 0.000 0.580 138 P HA 0.346 nan 4.420 nan 0.000 0.282 138 P C -2.843 174.514 177.300 0.096 0.000 1.262 138 P CA -1.274 61.883 63.100 0.095 0.000 0.773 138 P CB 0.464 32.206 31.700 0.070 0.000 0.879 139 P HA -0.045 nan 4.420 nan 0.000 0.261 139 P C 1.241 178.579 177.300 0.063 0.000 1.173 139 P CA 1.671 64.810 63.100 0.066 0.000 0.760 139 P CB -0.217 31.511 31.700 0.047 0.000 0.783 140 G N 3.114 111.956 108.800 0.070 0.000 2.245 140 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 140 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 140 G C 0.633 175.594 174.900 0.102 0.000 0.985 140 G CA 0.256 45.395 45.100 0.066 0.000 0.625 140 G HN 0.505 nan 8.290 nan 0.000 0.536 141 M N 0.482 120.167 119.600 0.142 0.000 2.340 141 M HA 0.249 4.729 4.480 0.001 0.000 0.345 141 M C 2.152 178.620 176.300 0.279 0.000 1.008 141 M CA 0.304 55.753 55.300 0.248 0.000 0.987 141 M CB 0.412 33.168 32.600 0.261 0.000 1.598 141 M HN 0.081 nan 8.290 nan 0.000 0.569 142 V N 2.652 122.685 119.914 0.198 0.000 2.220 142 V HA -0.241 3.879 4.120 0.001 0.000 0.250 142 V C -0.087 176.111 176.094 0.173 0.000 1.053 142 V CA 2.494 64.904 62.300 0.183 0.000 1.019 142 V CB -2.348 29.566 31.823 0.151 0.000 0.646 142 V HN 0.273 nan 8.190 nan 0.000 0.455 143 P HA -0.218 nan 4.420 nan 0.000 0.218 143 P C 1.514 178.930 177.300 0.193 0.000 1.148 143 P CA 2.052 65.217 63.100 0.108 0.000 0.822 143 P CB -0.228 31.500 31.700 0.048 0.000 0.784 144 W N 1.832 123.170 121.300 0.064 0.000 2.335 144 W HA -0.150 4.511 4.660 0.001 0.000 0.311 144 W C 2.526 179.118 176.519 0.121 0.000 1.213 144 W CA 2.464 59.868 57.345 0.099 0.000 1.274 144 W CB -1.279 28.315 29.460 0.222 0.000 1.148 144 W HN -0.017 nan 8.180 nan 0.000 0.498 145 A N -0.358 122.504 122.820 0.070 0.000 1.873 145 A HA -0.154 4.166 4.320 0.001 0.000 0.215 145 A C 2.111 179.673 177.584 -0.037 0.000 1.186 145 A CA 2.527 54.497 52.037 -0.111 0.000 0.616 145 A CB -1.227 17.791 19.000 0.031 0.000 0.823 145 A HN 0.154 nan 8.150 nan 0.000 0.442 146 V N 0.499 120.441 119.914 0.046 0.000 2.287 146 V HA -0.244 3.876 4.120 0.001 0.000 0.248 146 V C 2.508 178.620 176.094 0.029 0.000 1.053 146 V CA 2.070 64.387 62.300 0.029 0.000 1.027 146 V CB -1.064 30.732 31.823 -0.045 0.000 0.646 146 V HN 0.628 nan 8.190 nan 0.000 0.447 147 V N -2.885 117.074 119.914 0.075 0.000 3.573 147 V HA 0.126 4.246 4.120 0.001 0.000 0.270 147 V C 1.555 177.790 176.094 0.236 0.000 1.221 147 V CA 1.307 63.703 62.300 0.160 0.000 1.163 147 V CB -0.173 31.827 31.823 0.295 0.000 0.847 147 V HN 0.408 nan 8.190 nan 0.000 0.468 148 S N 0.774 116.529 115.700 0.091 0.000 2.577 148 S HA 0.501 4.971 4.470 0.001 0.000 0.219 148 S C 1.570 176.260 174.600 0.150 0.000 0.962 148 S CA 0.618 58.861 58.200 0.071 0.000 0.921 148 S CB 0.366 63.404 63.200 -0.268 0.000 0.789 148 S HN 1.276 nan 8.310 nan 0.000 0.497 149 G N 1.617 110.503 108.800 0.144 0.000 2.159 149 G HA2 -0.252 3.709 3.960 0.001 0.000 0.227 149 G HA3 -0.252 3.709 3.960 0.001 0.000 0.227 149 G C 0.178 175.109 174.900 0.051 0.000 0.986 149 G CA 0.003 45.163 45.100 0.099 0.000 0.651 149 G HN 0.478 nan 8.290 nan 0.000 0.523 150 M N 1.747 121.360 119.600 0.022 0.000 3.422 150 M HA 0.431 4.912 4.480 0.001 0.000 0.248 150 M C 0.258 176.745 176.300 0.312 0.000 1.433 150 M CA 0.179 55.510 55.300 0.051 0.000 1.592 150 M CB -0.602 31.906 32.600 -0.153 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.514 119.383 118.700 0.280 0.000 2.859 151 N HA 0.867 5.608 4.740 0.001 0.000 0.250 151 N C -0.844 174.534 175.510 -0.219 0.000 1.341 151 N CA -0.858 52.240 53.050 0.081 0.000 0.881 151 N CB 1.243 39.739 38.487 0.015 0.000 1.516 151 N HN 0.227 nan 8.380 nan 0.000 0.503 152 G N -0.865 107.420 108.800 -0.858 0.000 2.677 152 G HA2 0.915 4.876 3.960 0.001 0.000 0.283 152 G HA3 0.915 4.876 3.960 0.001 0.000 0.283 152 G C -1.762 172.557 174.900 -0.967 0.000 1.221 152 G CA -0.232 44.329 45.100 -0.899 0.000 0.851 152 G HN 1.142 nan 8.290 nan 0.000 0.504 153 A N -1.095 121.248 122.820 -0.795 0.000 2.599 153 A HA 0.837 5.158 4.320 0.001 0.000 0.290 153 A C -1.172 176.342 177.584 -0.117 0.000 1.101 153 A CA -0.051 51.757 52.037 -0.381 0.000 0.674 153 A CB 1.088 19.854 19.000 -0.390 0.000 1.277 153 A HN 1.989 nan 8.150 nan 0.000 0.419 154 I N -2.192 118.401 120.570 0.038 0.000 3.074 154 I HA 0.861 5.031 4.170 0.001 0.000 0.310 154 I C -0.849 175.290 176.117 0.036 0.000 1.153 154 I CA -1.133 60.198 61.300 0.052 0.000 0.993 154 I CB 2.331 40.441 38.000 0.185 0.000 1.237 154 I HN 0.807 nan 8.210 nan 0.000 0.443 155 M N 4.336 123.933 119.600 -0.005 0.000 2.259 155 M HA 0.569 5.050 4.480 0.001 0.000 0.304 155 M C -1.945 174.396 176.300 0.068 0.000 1.019 155 M CA -0.675 54.643 55.300 0.030 0.000 0.922 155 M CB 1.920 34.492 32.600 -0.047 0.000 1.600 155 M HN 0.531 nan 8.290 nan 0.000 0.433 156 V N 6.754 126.777 119.914 0.181 0.000 2.277 156 V HA 0.332 4.453 4.120 0.001 0.000 0.269 156 V C 0.033 176.257 176.094 0.216 0.000 1.036 156 V CA -0.580 61.813 62.300 0.156 0.000 0.821 156 V CB 0.614 32.566 31.823 0.215 0.000 1.052 156 V HN 0.840 nan 8.190 nan 0.000 0.462 157 L N 6.524 127.762 121.223 0.025 0.000 2.452 157 L HA 0.315 4.655 4.340 0.001 0.000 0.267 157 L C -2.086 174.839 176.870 0.092 0.000 1.188 157 L CA -1.448 53.380 54.840 -0.020 0.000 0.821 157 L CB 0.860 42.766 42.059 -0.255 0.000 1.102 157 L HN 0.352 nan 8.230 nan 0.000 0.470 158 P HA 0.116 nan 4.420 nan 0.000 0.272 158 P C -0.028 177.385 177.300 0.188 0.000 1.223 158 P CA -0.495 62.671 63.100 0.109 0.000 0.784 158 P CB 0.547 32.270 31.700 0.039 0.000 0.923 159 R N 2.385 122.969 120.500 0.140 0.000 2.117 159 R HA -0.164 4.176 4.340 0.001 0.000 0.243 159 R C 1.334 177.663 176.300 0.047 0.000 1.143 159 R CA 1.571 57.721 56.100 0.083 0.000 0.968 159 R CB -0.943 29.367 30.300 0.018 0.000 0.863 159 R HN 0.633 nan 8.270 nan 0.000 0.444 160 E N 0.861 121.102 120.200 0.068 0.000 2.368 160 E HA 0.137 4.487 4.350 0.001 0.000 0.188 160 E C 0.560 177.253 176.600 0.155 0.000 1.061 160 E CA 0.479 56.935 56.400 0.093 0.000 0.933 160 E CB -0.316 29.440 29.700 0.093 0.000 1.091 160 E HN 0.284 nan 8.360 nan 0.000 0.458 161 G N 1.011 109.873 108.800 0.103 0.000 2.741 161 G HA2 -0.262 3.699 3.960 0.001 0.000 0.222 161 G HA3 -0.262 3.699 3.960 0.001 0.000 0.222 161 G C -0.450 174.421 174.900 -0.048 0.000 1.364 161 G CA -0.184 44.918 45.100 0.003 0.000 0.866 161 G HN 0.261 nan 8.290 nan 0.000 0.555 162 L N 0.496 121.592 121.223 -0.211 0.000 2.395 162 L HA 0.682 5.022 4.340 0.001 0.000 0.269 162 L C 0.517 177.219 176.870 -0.280 0.000 1.133 162 L CA -0.539 54.141 54.840 -0.268 0.000 0.812 162 L CB 1.198 43.068 42.059 -0.315 0.000 1.125 162 L HN 0.695 nan 8.230 nan 0.000 0.452 163 H N -1.158 117.853 119.070 -0.098 0.000 2.980 163 H HA 0.297 4.853 4.556 0.001 0.000 0.367 163 H C -0.878 174.427 175.328 -0.038 0.000 1.206 163 H CA -0.977 55.020 56.048 -0.084 0.000 1.126 163 H CB 1.368 31.099 29.762 -0.051 0.000 1.838 163 H HN 0.623 nan 8.280 nan 0.000 0.552 164 D N -0.104 120.251 120.400 -0.074 0.000 2.425 164 D HA 0.132 4.773 4.640 0.001 0.000 0.274 164 D C 1.613 177.930 176.300 0.029 0.000 1.242 164 D CA -0.216 53.687 54.000 -0.161 0.000 1.060 164 D CB -0.102 40.513 40.800 -0.308 0.000 1.112 164 D HN 0.643 nan 8.370 nan 0.000 0.561 165 G N -1.347 107.473 108.800 0.033 0.000 2.509 165 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 165 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 165 G C 0.939 175.864 174.900 0.042 0.000 1.124 165 G CA 0.378 45.510 45.100 0.052 0.000 0.776 165 G HN 0.349 nan 8.290 nan 0.000 0.547 166 K N -0.639 119.782 120.400 0.034 0.000 2.387 166 K HA 0.393 4.713 4.320 0.001 0.000 0.203 166 K C 1.363 177.981 176.600 0.029 0.000 1.030 166 K CA 0.405 56.707 56.287 0.026 0.000 1.099 166 K CB 0.807 33.319 32.500 0.020 0.000 0.863 166 K HN 0.193 nan 8.250 nan 0.000 0.529 167 G N 0.703 109.534 108.800 0.051 0.000 2.175 167 G HA2 -0.249 3.712 3.960 0.001 0.000 0.244 167 G HA3 -0.249 3.712 3.960 0.001 0.000 0.244 167 G C -0.333 174.672 174.900 0.174 0.000 0.982 167 G CA -0.305 44.846 45.100 0.085 0.000 0.641 167 G HN 0.088 nan 8.290 nan 0.000 0.527 168 K N 1.234 121.670 120.400 0.060 0.000 2.368 168 K HA 0.633 4.953 4.320 0.001 0.000 0.282 168 K C 0.798 177.328 176.600 -0.116 0.000 1.035 168 K CA 0.376 56.656 56.287 -0.011 0.000 0.973 168 K CB 0.863 33.328 32.500 -0.058 0.000 0.957 168 K HN 0.829 nan 8.250 nan 0.000 0.474 169 A N 3.774 126.462 122.820 -0.219 0.000 2.445 169 A HA 0.312 4.632 4.320 0.001 0.000 0.242 169 A C -0.148 177.190 177.584 -0.410 0.000 1.075 169 A CA -0.248 51.476 52.037 -0.523 0.000 0.777 169 A CB 0.019 18.759 19.000 -0.434 0.000 1.013 169 A HN 0.653 nan 8.150 nan 0.000 0.493 170 L N 2.432 123.377 121.223 -0.463 0.000 2.342 170 L HA 0.381 4.721 4.340 0.001 0.000 0.276 170 L C -0.481 176.290 176.870 -0.165 0.000 0.997 170 L CA -0.196 54.362 54.840 -0.471 0.000 0.838 170 L CB 2.012 43.593 42.059 -0.797 0.000 1.224 170 L HN 0.718 nan 8.230 nan 0.000 0.416 171 T N 1.751 116.320 114.554 0.025 0.000 2.786 171 T HA 0.449 4.799 4.350 0.001 0.000 0.283 171 T C -0.607 174.244 174.700 0.251 0.000 0.992 171 T CA -0.444 61.675 62.100 0.032 0.000 0.954 171 T CB 0.656 69.473 68.868 -0.085 0.000 0.934 171 T HN 0.291 nan 8.240 nan 0.000 0.440 172 Y N 0.678 121.116 120.300 0.229 0.000 2.320 172 Y HA 0.540 5.091 4.550 0.001 0.000 0.324 172 Y C 0.677 176.565 175.900 -0.020 0.000 1.190 172 Y CA -1.229 56.886 58.100 0.025 0.000 1.215 172 Y CB 0.591 39.007 38.460 -0.074 0.000 1.221 172 Y HN 0.424 nan 8.280 nan 0.000 0.486 173 D N 1.337 121.816 120.400 0.132 0.000 2.240 173 D HA 0.042 4.683 4.640 0.001 0.000 0.206 173 D C -0.149 176.219 176.300 0.112 0.000 0.963 173 D CA 1.078 55.123 54.000 0.075 0.000 0.863 173 D CB 0.355 41.180 40.800 0.042 0.000 0.973 173 D HN 0.597 nan 8.370 nan 0.000 0.501 174 K N -0.093 120.385 120.400 0.131 0.000 2.482 174 K HA 0.551 4.871 4.320 0.001 0.000 0.257 174 K C -1.258 175.279 176.600 -0.105 0.000 0.969 174 K CA -0.885 55.409 56.287 0.011 0.000 0.842 174 K CB 3.044 35.495 32.500 -0.083 0.000 1.359 174 K HN -0.181 nan 8.250 nan 0.000 0.441 175 I N 1.239 121.648 120.570 -0.268 0.000 2.619 175 I HA 0.425 4.596 4.170 0.001 0.000 0.292 175 I C -1.969 173.908 176.117 -0.400 0.000 1.100 175 I CA -0.549 60.544 61.300 -0.345 0.000 1.043 175 I CB 1.367 39.193 38.000 -0.290 0.000 1.239 175 I HN 0.506 nan 8.210 nan 0.000 0.420 176 Y N 6.519 126.797 120.300 -0.037 0.000 2.499 176 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 176 Y C -1.354 174.548 175.900 0.004 0.000 0.987 176 Y CA -0.588 57.480 58.100 -0.053 0.000 1.044 176 Y CB 1.882 40.281 38.460 -0.101 0.000 1.245 176 Y HN 0.470 nan 8.280 nan 0.000 0.461 177 Y N 2.511 122.824 120.300 0.020 0.000 2.338 177 Y HA 0.682 5.233 4.550 0.001 0.000 0.328 177 Y C -1.593 174.222 175.900 -0.142 0.000 0.965 177 Y CA -1.889 56.178 58.100 -0.055 0.000 1.208 177 Y CB 0.900 39.332 38.460 -0.046 0.000 1.132 177 Y HN 0.345 nan 8.280 nan 0.000 0.469 178 V N 6.278 125.915 119.914 -0.462 0.000 2.328 178 V HA 0.565 4.685 4.120 0.001 0.000 0.278 178 V C 0.486 176.042 176.094 -0.897 0.000 1.021 178 V CA -0.465 61.386 62.300 -0.748 0.000 0.838 178 V CB 1.171 32.528 31.823 -0.777 0.000 0.999 178 V HN 0.990 nan 8.190 nan 0.000 0.447 179 G N 3.502 111.767 108.800 -0.890 0.000 2.329 179 G HA2 0.519 4.479 3.960 0.001 0.000 0.309 179 G HA3 0.519 4.479 3.960 0.001 0.000 0.309 179 G C -0.474 174.274 174.900 -0.254 0.000 1.110 179 G CA -0.311 44.462 45.100 -0.544 0.000 0.923 179 G HN 0.716 nan 8.290 nan 0.000 0.430 180 E N 1.583 121.715 120.200 -0.112 0.000 2.197 180 E HA 0.415 4.766 4.350 0.001 0.000 0.281 180 E C -0.673 175.881 176.600 -0.076 0.000 0.995 180 E CA -0.649 55.799 56.400 0.081 0.000 0.808 180 E CB 1.190 31.079 29.700 0.315 0.000 1.093 180 E HN 0.363 nan 8.360 nan 0.000 0.394 181 Q N 3.454 123.129 119.800 -0.208 0.000 2.330 181 Q HA 0.209 4.549 4.340 0.001 0.000 0.269 181 Q C -1.787 173.888 176.000 -0.543 0.000 1.022 181 Q CA -0.826 54.717 55.803 -0.434 0.000 0.796 181 Q CB 1.374 29.682 28.738 -0.717 0.000 1.271 181 Q HN 0.539 nan 8.270 nan 0.000 0.450 182 D N 3.323 123.471 120.400 -0.419 0.000 2.274 182 D HA 0.305 4.945 4.640 0.001 0.000 0.239 182 D C -0.829 175.200 176.300 -0.453 0.000 1.104 182 D CA -0.179 53.595 54.000 -0.377 0.000 0.840 182 D CB 0.451 41.151 40.800 -0.167 0.000 1.100 182 D HN 0.206 nan 8.370 nan 0.000 0.477 183 F N 1.078 120.834 119.950 -0.324 0.000 2.492 183 F HA 0.364 4.891 4.527 0.001 0.000 0.327 183 F C -0.402 175.109 175.800 -0.482 0.000 1.079 183 F CA -1.141 56.718 58.000 -0.235 0.000 0.967 183 F CB 1.468 40.371 39.000 -0.163 0.000 1.169 183 F HN 0.198 nan 8.300 nan 0.000 0.472 184 Y N 1.655 122.134 120.300 0.299 0.000 2.749 184 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 184 Y C -0.594 175.427 175.900 0.201 0.000 1.015 184 Y CA -1.004 57.225 58.100 0.215 0.000 1.270 184 Y CB 0.957 39.509 38.460 0.155 0.000 1.097 184 Y HN 0.148 nan 8.280 nan 0.000 0.571 185 V N 4.636 124.724 119.914 0.290 0.000 2.385 185 V HA 0.310 4.431 4.120 0.001 0.000 0.269 185 V C -2.105 174.233 176.094 0.406 0.000 1.043 185 V CA -2.252 60.215 62.300 0.278 0.000 0.906 185 V CB 0.933 32.802 31.823 0.078 0.000 0.995 185 V HN 0.421 nan 8.190 nan 0.000 0.467 186 P HA 0.262 nan 4.420 nan 0.000 0.268 186 P C -0.386 177.079 177.300 0.276 0.000 1.208 186 P CA 0.007 63.281 63.100 0.290 0.000 0.777 186 P CB 0.576 32.460 31.700 0.308 0.000 0.875 187 R N 1.020 121.600 120.500 0.133 0.000 2.854 187 R HA 0.401 4.741 4.340 0.001 0.000 0.271 187 R C -0.169 176.131 176.300 -0.001 0.000 0.994 187 R CA -0.827 55.273 56.100 0.000 0.000 0.945 187 R CB 1.159 31.375 30.300 -0.141 0.000 1.194 187 R HN 0.482 nan 8.270 nan 0.000 0.476 188 D N -0.083 120.296 120.400 -0.035 0.000 2.478 188 D HA 0.018 4.659 4.640 0.001 0.000 0.274 188 D C 0.389 176.668 176.300 -0.036 0.000 1.234 188 D CA -0.475 53.509 54.000 -0.027 0.000 1.069 188 D CB 0.506 41.285 40.800 -0.035 0.000 1.113 188 D HN 0.314 nan 8.370 nan 0.000 0.571 189 E N -0.945 119.239 120.200 -0.027 0.000 2.515 189 E HA -0.088 4.262 4.350 0.001 0.000 0.201 189 E C 0.172 176.750 176.600 -0.036 0.000 1.071 189 E CA 0.495 56.879 56.400 -0.027 0.000 0.880 189 E CB -0.682 29.007 29.700 -0.018 0.000 0.828 189 E HN 0.504 nan 8.360 nan 0.000 0.540 190 N N -0.529 118.143 118.700 -0.046 0.000 2.234 190 N HA 0.161 4.902 4.740 0.001 0.000 0.227 190 N C 0.715 176.180 175.510 -0.076 0.000 1.151 190 N CA 0.264 53.284 53.050 -0.051 0.000 0.865 190 N CB 1.252 39.714 38.487 -0.042 0.000 1.066 190 N HN 0.140 nan 8.380 nan 0.000 0.515 191 G N 1.604 110.344 108.800 -0.100 0.000 2.162 191 G HA2 -0.344 3.617 3.960 0.001 0.000 0.260 191 G HA3 -0.344 3.617 3.960 0.001 0.000 0.260 191 G C 0.120 174.867 174.900 -0.255 0.000 0.976 191 G CA 0.222 45.225 45.100 -0.161 0.000 0.655 191 G HN 0.363 nan 8.290 nan 0.000 0.533 192 K N 0.112 120.400 120.400 -0.187 0.000 2.174 192 K HA 0.520 4.840 4.320 0.001 0.000 0.275 192 K C 0.003 176.490 176.600 -0.188 0.000 1.015 192 K CA -0.836 55.346 56.287 -0.176 0.000 0.933 192 K CB 0.426 32.885 32.500 -0.068 0.000 1.025 192 K HN 0.145 nan 8.250 nan 0.000 0.463 193 Y N 2.704 123.023 120.300 0.031 0.000 2.511 193 Y HA 0.026 4.576 4.550 0.001 0.000 0.332 193 Y C 0.554 176.460 175.900 0.011 0.000 1.177 193 Y CA 0.176 58.305 58.100 0.048 0.000 1.422 193 Y CB 0.702 39.205 38.460 0.071 0.000 1.271 193 Y HN 0.349 nan 8.280 nan 0.000 0.550 194 K N 3.706 124.208 120.400 0.170 0.000 2.144 194 K HA 0.373 4.694 4.320 0.001 0.000 0.270 194 K C -0.616 175.932 176.600 -0.087 0.000 1.005 194 K CA -0.852 55.411 56.287 -0.039 0.000 0.932 194 K CB 0.999 33.411 32.500 -0.147 0.000 1.021 194 K HN 0.506 nan 8.250 nan 0.000 0.462 195 K N 1.746 121.989 120.400 -0.263 0.000 2.208 195 K HA 0.428 4.749 4.320 0.001 0.000 0.247 195 K C -1.109 175.268 176.600 -0.373 0.000 0.953 195 K CA -0.792 55.417 56.287 -0.130 0.000 0.837 195 K CB 1.291 33.767 32.500 -0.040 0.000 1.131 195 K HN 0.406 nan 8.250 nan 0.000 0.431 196 Y N -0.246 120.158 120.300 0.172 0.000 2.553 196 Y HA 0.153 4.704 4.550 0.001 0.000 0.347 196 Y C 0.555 176.599 175.900 0.240 0.000 1.019 196 Y CA -0.796 57.401 58.100 0.162 0.000 1.032 196 Y CB 2.050 40.566 38.460 0.094 0.000 1.284 196 Y HN 0.613 nan 8.280 nan 0.000 0.466 197 E N 0.908 121.277 120.200 0.282 0.000 2.452 197 E HA 0.401 4.752 4.350 0.001 0.000 0.197 197 E C -0.305 176.420 176.600 0.208 0.000 1.022 197 E CA 0.178 56.710 56.400 0.220 0.000 0.890 197 E CB 0.708 30.484 29.700 0.126 0.000 0.918 197 E HN 0.477 nan 8.360 nan 0.000 0.496 198 A N 0.693 123.560 122.820 0.080 0.000 2.486 198 A HA 0.461 4.781 4.320 0.001 0.000 0.300 198 A C -2.334 174.996 177.584 -0.423 0.000 1.048 198 A CA -1.514 50.487 52.037 -0.061 0.000 0.696 198 A CB 1.229 20.235 19.000 0.009 0.000 1.278 198 A HN -0.192 nan 8.150 nan 0.000 0.405 199 P HA -0.118 nan 4.420 nan 0.000 0.214 199 P C 1.703 179.044 177.300 0.069 0.000 1.163 199 P CA 2.283 65.234 63.100 -0.247 0.000 0.883 199 P CB 0.230 31.957 31.700 0.045 0.000 0.788 200 G N -0.542 108.322 108.800 0.107 0.000 2.470 200 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 200 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 200 G C 1.061 175.935 174.900 -0.043 0.000 1.121 200 G CA 0.744 45.882 45.100 0.063 0.000 0.766 200 G HN 0.184 nan 8.290 nan 0.000 0.553 201 D N 0.820 121.179 120.400 -0.069 0.000 2.178 201 D HA 0.021 4.662 4.640 0.001 0.000 0.202 201 D C 2.542 178.714 176.300 -0.213 0.000 0.974 201 D CA 1.119 55.092 54.000 -0.044 0.000 0.841 201 D CB -0.152 40.700 40.800 0.087 0.000 0.953 201 D HN 0.346 nan 8.370 nan 0.000 0.478 202 A N -0.822 121.684 122.820 -0.523 0.000 2.275 202 A HA 0.020 4.340 4.320 0.001 0.000 0.212 202 A C 1.699 179.080 177.584 -0.339 0.000 1.201 202 A CA -0.159 51.329 52.037 -0.915 0.000 0.843 202 A CB -0.563 17.672 19.000 -1.275 0.000 0.873 202 A HN 0.242 nan 8.150 nan 0.000 0.492 203 Y N 0.864 120.940 120.300 -0.373 0.000 2.030 203 Y HA -0.313 4.238 4.550 0.001 0.000 0.274 203 Y C 2.337 178.005 175.900 -0.386 0.000 1.153 203 Y CA 2.563 60.319 58.100 -0.573 0.000 1.115 203 Y CB -0.157 37.797 38.460 -0.844 0.000 0.969 203 Y HN 0.486 nan 8.280 nan 0.000 0.488 204 E N -0.235 119.850 120.200 -0.192 0.000 2.070 204 E HA -0.277 4.074 4.350 0.001 0.000 0.197 204 E C 1.761 178.251 176.600 -0.184 0.000 1.004 204 E CA 1.798 58.088 56.400 -0.183 0.000 0.805 204 E CB -0.194 29.484 29.700 -0.038 0.000 0.744 204 E HN 0.548 nan 8.360 nan 0.000 0.451 205 D N -0.473 119.866 120.400 -0.103 0.000 2.117 205 D HA -0.120 4.521 4.640 0.001 0.000 0.197 205 D C 1.950 178.224 176.300 -0.042 0.000 0.987 205 D CA 1.548 55.537 54.000 -0.018 0.000 0.829 205 D CB -0.520 40.347 40.800 0.112 0.000 0.961 205 D HN 0.192 nan 8.370 nan 0.000 0.460 206 T N 0.397 114.885 114.554 -0.111 0.000 2.821 206 T HA -0.070 4.281 4.350 0.001 0.000 0.267 206 T C 2.230 176.849 174.700 -0.136 0.000 1.046 206 T CA 0.564 62.635 62.100 -0.048 0.000 1.139 206 T CB -0.226 68.653 68.868 0.019 0.000 0.871 206 T HN -0.023 nan 8.240 nan 0.000 0.454 207 V N 1.624 121.330 119.914 -0.347 0.000 2.407 207 V HA -0.164 3.957 4.120 0.001 0.000 0.248 207 V C 2.473 178.450 176.094 -0.195 0.000 1.055 207 V CA 1.609 63.696 62.300 -0.355 0.000 1.049 207 V CB -0.529 30.970 31.823 -0.539 0.000 0.662 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N 0.081 120.398 120.400 -0.138 0.000 2.057 208 K HA -0.158 4.163 4.320 0.001 0.000 0.207 208 K C 1.989 178.574 176.600 -0.025 0.000 1.049 208 K CA 1.682 57.929 56.287 -0.067 0.000 0.931 208 K CB -0.147 32.332 32.500 -0.035 0.000 0.714 208 K HN 0.340 nan 8.250 nan 0.000 0.440 209 V N 1.302 121.225 119.914 0.016 0.000 2.427 209 V HA -0.227 3.893 4.120 0.001 0.000 0.248 209 V C 2.315 178.450 176.094 0.068 0.000 1.051 209 V CA 1.752 64.115 62.300 0.105 0.000 1.048 209 V CB -0.381 31.573 31.823 0.218 0.000 0.666 209 V HN 0.377 nan 8.190 nan 0.000 0.456 210 M N -0.583 118.943 119.600 -0.123 0.000 2.149 210 M HA -0.178 4.303 4.480 0.001 0.000 0.261 210 M C 2.335 178.481 176.300 -0.256 0.000 1.064 210 M CA 1.778 56.795 55.300 -0.470 0.000 1.102 210 M CB -0.454 31.870 32.600 -0.460 0.000 1.369 210 M HN 0.171 nan 8.290 nan 0.000 0.408 211 R N -0.256 120.164 120.500 -0.133 0.000 2.237 211 R HA -0.086 4.254 4.340 0.001 0.000 0.219 211 R C 2.135 178.419 176.300 -0.027 0.000 1.080 211 R CA 1.658 57.711 56.100 -0.077 0.000 0.995 211 R CB -0.599 29.665 30.300 -0.061 0.000 0.875 211 R HN 0.523 nan 8.270 nan 0.000 0.462 212 T N -1.675 112.884 114.554 0.009 0.000 3.118 212 T HA 0.058 4.409 4.350 0.001 0.000 0.260 212 T C 1.090 175.833 174.700 0.071 0.000 1.139 212 T CA 0.134 62.263 62.100 0.048 0.000 1.085 212 T CB -0.159 68.757 68.868 0.080 0.000 0.934 212 T HN 0.280 nan 8.240 nan 0.000 0.518 213 L N 0.410 121.675 121.223 0.069 0.000 3.976 213 L HA -0.143 4.197 4.340 0.001 0.000 0.418 213 L C -0.526 176.464 176.870 0.201 0.000 1.177 213 L CA 0.612 55.518 54.840 0.110 0.000 0.968 213 L CB -2.825 39.270 42.059 0.061 0.000 1.933 213 L HN 0.406 nan 8.230 nan 0.000 0.976 214 T N 0.476 115.192 114.554 0.269 0.000 2.934 214 T HA 0.405 4.755 4.350 0.001 0.000 0.328 214 T C -2.114 172.695 174.700 0.182 0.000 1.068 214 T CA -0.973 61.239 62.100 0.187 0.000 1.018 214 T CB 1.931 70.865 68.868 0.110 0.000 1.009 214 T HN 0.007 nan 8.240 nan 0.000 0.471 215 P HA 0.117 nan 4.420 nan 0.000 0.269 215 P C 1.013 178.206 177.300 -0.179 0.000 1.215 215 P CA -0.200 62.623 63.100 -0.462 0.000 0.780 215 P CB 0.872 32.221 31.700 -0.584 0.000 0.898 216 T N -1.417 113.071 114.554 -0.110 0.000 3.035 216 T HA 0.034 4.385 4.350 0.001 0.000 0.259 216 T C 0.251 174.777 174.700 -0.290 0.000 1.078 216 T CA 0.774 62.859 62.100 -0.025 0.000 1.132 216 T CB -0.498 68.520 68.868 0.251 0.000 0.900 216 T HN 0.521 nan 8.240 nan 0.000 0.480 217 H N -0.704 118.289 119.070 -0.129 0.000 2.894 217 H HA 0.713 5.269 4.556 0.001 0.000 0.367 217 H C -1.498 173.720 175.328 -0.184 0.000 1.144 217 H CA -0.869 55.111 56.048 -0.112 0.000 1.180 217 H CB 2.296 32.044 29.762 -0.024 0.000 1.758 217 H HN 0.018 nan 8.280 nan 0.000 0.541 218 V N 3.374 123.224 119.914 -0.106 0.000 2.462 218 V HA 0.482 4.602 4.120 0.001 0.000 0.288 218 V C -0.534 175.386 176.094 -0.290 0.000 1.020 218 V CA -0.734 61.433 62.300 -0.221 0.000 0.857 218 V CB 1.286 32.972 31.823 -0.228 0.000 1.013 218 V HN 0.686 nan 8.190 nan 0.000 0.431 219 V N 1.172 120.909 119.914 -0.295 0.000 3.141 219 V HA 0.794 4.915 4.120 0.001 0.000 0.312 219 V C -1.198 174.746 176.094 -0.250 0.000 1.157 219 V CA -0.873 61.235 62.300 -0.320 0.000 1.041 219 V CB 2.547 34.305 31.823 -0.107 0.000 1.071 219 V HN 0.396 nan 8.190 nan 0.000 0.441 220 F N 1.156 121.011 119.950 -0.159 0.000 2.450 220 F HA 0.576 5.103 4.527 0.001 0.000 0.332 220 F C 1.174 176.862 175.800 -0.186 0.000 1.093 220 F CA -0.940 56.938 58.000 -0.203 0.000 1.003 220 F CB 0.731 39.615 39.000 -0.194 0.000 1.151 220 F HN 0.906 nan 8.300 nan 0.000 0.474 221 N N 1.629 120.315 118.700 -0.025 0.000 2.727 221 N HA -0.241 4.500 4.740 0.001 0.000 0.249 221 N C 1.083 176.582 175.510 -0.018 0.000 1.048 221 N CA 0.782 53.787 53.050 -0.076 0.000 0.714 221 N CB -0.628 37.799 38.487 -0.101 0.000 0.959 221 N HN 1.168 nan 8.380 nan 0.000 0.544 222 G N -1.910 106.898 108.800 0.012 0.000 2.212 222 G HA2 -0.112 3.849 3.960 0.001 0.000 0.266 222 G HA3 -0.112 3.849 3.960 0.001 0.000 0.266 222 G C 0.055 175.038 174.900 0.138 0.000 0.978 222 G CA 0.979 46.148 45.100 0.116 0.000 0.632 222 G HN 1.429 nan 8.290 nan 0.000 0.537 223 A N -1.574 121.274 122.820 0.048 0.000 2.608 223 A HA 0.746 5.067 4.320 0.001 0.000 0.292 223 A C -0.190 177.374 177.584 -0.033 0.000 1.066 223 A CA 0.105 52.148 52.037 0.010 0.000 0.676 223 A CB 0.982 19.967 19.000 -0.025 0.000 1.277 223 A HN 1.428 nan 8.150 nan 0.000 0.413 224 V N 1.436 121.329 119.914 -0.035 0.000 2.694 224 V HA 0.376 4.497 4.120 0.001 0.000 0.306 224 V C 1.747 177.800 176.094 -0.069 0.000 1.054 224 V CA 2.067 64.331 62.300 -0.060 0.000 1.161 224 V CB 0.504 32.313 31.823 -0.024 0.000 0.916 224 V HN 2.476 nan 8.190 nan 0.000 0.490 225 G N 3.800 112.540 108.800 -0.100 0.000 2.175 225 G HA2 -0.291 3.669 3.960 0.001 0.000 0.265 225 G HA3 -0.291 3.669 3.960 0.001 0.000 0.265 225 G C 1.063 175.904 174.900 -0.099 0.000 0.979 225 G CA 0.758 45.792 45.100 -0.110 0.000 0.663 225 G HN 1.406 nan 8.290 nan 0.000 0.533 226 A N -0.240 122.535 122.820 -0.076 0.000 1.892 226 A HA 0.145 4.465 4.320 0.001 0.000 0.218 226 A C 1.858 179.389 177.584 -0.088 0.000 1.188 226 A CA 1.640 53.639 52.037 -0.063 0.000 0.631 226 A CB -0.238 18.737 19.000 -0.043 0.000 0.822 226 A HN 0.960 nan 8.150 nan 0.000 0.447 227 L N 1.311 122.471 121.223 -0.105 0.000 3.035 227 L HA 0.210 4.550 4.340 0.001 0.000 0.232 227 L C 0.285 177.034 176.870 -0.202 0.000 1.341 227 L CA -0.041 54.698 54.840 -0.167 0.000 1.177 227 L CB -0.881 41.060 42.059 -0.197 0.000 1.555 227 L HN 0.525 nan 8.230 nan 0.000 0.473 228 T N -4.435 110.008 114.554 -0.185 0.000 2.887 228 T HA 0.758 5.108 4.350 0.001 0.000 0.292 228 T C 0.719 175.381 174.700 -0.063 0.000 1.087 228 T CA 0.034 62.010 62.100 -0.207 0.000 1.009 228 T CB 2.551 71.203 68.868 -0.359 0.000 1.203 228 T HN 0.333 nan 8.240 nan 0.000 0.518 229 G N 2.395 111.211 108.800 0.026 0.000 2.660 229 G HA2 -0.415 3.545 3.960 0.001 0.000 0.321 229 G HA3 -0.415 3.545 3.960 0.001 0.000 0.321 229 G C 0.804 175.718 174.900 0.023 0.000 1.246 229 G CA 1.107 46.230 45.100 0.039 0.000 1.000 229 G HN 1.310 nan 8.290 nan 0.000 0.550 230 D N 0.900 121.311 120.400 0.018 0.000 2.354 230 D HA -0.076 4.565 4.640 0.001 0.000 0.216 230 D C 1.561 177.875 176.300 0.024 0.000 0.970 230 D CA 1.665 55.681 54.000 0.026 0.000 0.905 230 D CB -0.146 40.669 40.800 0.026 0.000 0.903 230 D HN 0.621 nan 8.370 nan 0.000 0.508 231 K N -0.069 120.324 120.400 -0.011 0.000 2.564 231 K HA 0.394 4.714 4.320 0.001 0.000 0.205 231 K C 0.041 176.558 176.600 -0.138 0.000 1.053 231 K CA -0.356 55.904 56.287 -0.046 0.000 1.072 231 K CB 1.527 33.995 32.500 -0.055 0.000 0.822 231 K HN 0.075 nan 8.250 nan 0.000 0.497 232 A N 1.350 124.107 122.820 -0.106 0.000 2.425 232 A HA 0.305 4.626 4.320 0.001 0.000 0.249 232 A C 0.247 177.646 177.584 -0.309 0.000 1.084 232 A CA -0.137 51.797 52.037 -0.171 0.000 0.781 232 A CB 0.102 19.092 19.000 -0.017 0.000 1.019 232 A HN 0.243 nan 8.150 nan 0.000 0.490 233 M N 1.632 120.836 119.600 -0.661 0.000 2.241 233 M HA 0.349 4.830 4.480 0.001 0.000 0.335 233 M C 0.764 176.823 176.300 -0.402 0.000 1.122 233 M CA 0.245 54.992 55.300 -0.922 0.000 1.164 233 M CB 1.052 32.406 32.600 -2.076 0.000 1.459 233 M HN 0.865 nan 8.290 nan 0.000 0.461 234 T N -0.567 113.961 114.554 -0.043 0.000 2.924 234 T HA 0.966 5.316 4.350 0.001 0.000 0.291 234 T C -0.759 174.056 174.700 0.191 0.000 1.045 234 T CA -0.784 61.380 62.100 0.107 0.000 1.015 234 T CB 2.093 71.031 68.868 0.117 0.000 1.103 234 T HN 0.913 nan 8.240 nan 0.000 0.496 235 A N 0.284 123.113 122.820 0.014 0.000 2.467 235 A HA 0.957 5.278 4.320 0.001 0.000 0.301 235 A C -1.435 176.073 177.584 -0.127 0.000 1.126 235 A CA -0.664 51.329 52.037 -0.073 0.000 0.632 235 A CB 0.627 19.449 19.000 -0.297 0.000 1.331 235 A HN 1.957 nan 8.150 nan 0.000 0.482 236 A N -0.588 122.178 122.820 -0.090 0.000 2.539 236 A HA 0.693 5.013 4.320 0.001 0.000 0.296 236 A C -0.502 177.093 177.584 0.017 0.000 1.073 236 A CA -0.392 51.628 52.037 -0.030 0.000 0.700 236 A CB 0.919 19.928 19.000 0.015 0.000 1.296 236 A HN 1.834 nan 8.150 nan 0.000 0.405 237 V N 1.495 121.441 119.914 0.052 0.000 2.681 237 V HA 0.320 4.441 4.120 0.001 0.000 0.306 237 V C 1.699 177.827 176.094 0.056 0.000 1.077 237 V CA 2.345 64.695 62.300 0.084 0.000 1.224 237 V CB 0.207 32.072 31.823 0.070 0.000 0.879 237 V HN 2.314 nan 8.190 nan 0.000 0.494 238 G N 3.415 112.242 108.800 0.045 0.000 2.241 238 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 238 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 238 G C 0.118 175.032 174.900 0.023 0.000 0.998 238 G CA 0.184 45.295 45.100 0.018 0.000 0.621 238 G HN 0.674 nan 8.290 nan 0.000 0.519 239 E N 1.144 121.376 120.200 0.053 0.000 2.338 239 E HA 0.402 4.752 4.350 0.001 0.000 0.272 239 E C 0.032 176.650 176.600 0.030 0.000 1.029 239 E CA -0.114 56.319 56.400 0.054 0.000 0.872 239 E CB 0.571 30.315 29.700 0.073 0.000 1.015 239 E HN 0.307 nan 8.360 nan 0.000 0.417 240 K N 2.012 122.395 120.400 -0.028 0.000 2.227 240 K HA 0.345 4.665 4.320 0.001 0.000 0.280 240 K C -0.943 175.508 176.600 -0.249 0.000 1.041 240 K CA -0.442 55.722 56.287 -0.205 0.000 0.905 240 K CB 1.326 33.754 32.500 -0.119 0.000 1.068 240 K HN 0.157 nan 8.250 nan 0.000 0.470 241 V N 4.244 123.948 119.914 -0.351 0.000 2.588 241 V HA 0.323 4.443 4.120 0.001 0.000 0.304 241 V C -0.955 174.956 176.094 -0.306 0.000 1.042 241 V CA -1.062 61.131 62.300 -0.178 0.000 0.877 241 V CB 1.682 33.592 31.823 0.146 0.000 0.996 241 V HN 0.562 nan 8.190 nan 0.000 0.425 242 L N 5.936 126.984 121.223 -0.292 0.000 2.282 242 L HA 0.629 4.970 4.340 0.001 0.000 0.288 242 L C -0.735 176.104 176.870 -0.053 0.000 1.033 242 L CA 0.026 54.739 54.840 -0.211 0.000 0.807 242 L CB 1.084 42.847 42.059 -0.494 0.000 1.209 242 L HN 0.452 nan 8.230 nan 0.000 0.423 243 I N 6.882 127.502 120.570 0.083 0.000 2.359 243 I HA 0.287 4.457 4.170 0.001 0.000 0.284 243 I C -0.251 175.998 176.117 0.221 0.000 1.018 243 I CA -0.507 60.884 61.300 0.152 0.000 1.173 243 I CB 1.336 39.417 38.000 0.134 0.000 1.326 243 I HN 0.237 nan 8.210 nan 0.000 0.462 244 V N 6.674 126.709 119.914 0.203 0.000 2.546 244 V HA 0.315 4.436 4.120 0.001 0.000 0.284 244 V C -0.230 176.093 176.094 0.382 0.000 1.050 244 V CA -0.408 62.044 62.300 0.253 0.000 0.981 244 V CB 1.287 33.197 31.823 0.144 0.000 0.990 244 V HN 0.730 nan 8.190 nan 0.000 0.474 245 H N 2.373 121.602 119.070 0.265 0.000 2.856 245 H HA 0.650 5.207 4.556 0.001 0.000 0.355 245 H C -0.467 174.976 175.328 0.193 0.000 1.079 245 H CA -0.205 55.979 56.048 0.227 0.000 1.240 245 H CB 1.706 31.623 29.762 0.258 0.000 1.701 245 H HN 0.820 nan 8.280 nan 0.000 0.527 246 S N 4.454 120.392 115.700 0.396 0.000 2.632 246 S HA 0.489 4.959 4.470 0.001 0.000 0.289 246 S C -1.247 173.473 174.600 0.200 0.000 1.115 246 S CA -0.960 57.399 58.200 0.265 0.000 0.889 246 S CB 2.602 65.924 63.200 0.202 0.000 1.116 246 S HN 0.601 nan 8.310 nan 0.000 0.486 247 Q N 0.201 120.063 119.800 0.104 0.000 2.406 247 Q HA 0.484 4.825 4.340 0.001 0.000 0.244 247 Q C 0.016 176.021 176.000 0.009 0.000 0.884 247 Q CA -0.296 55.533 55.803 0.044 0.000 0.813 247 Q CB 1.679 30.437 28.738 0.034 0.000 1.368 247 Q HN 0.984 nan 8.270 nan 0.000 0.439 248 A N 3.079 125.884 122.820 -0.025 0.000 2.119 248 A HA -0.037 4.283 4.320 0.001 0.000 0.216 248 A C 1.184 178.725 177.584 -0.072 0.000 1.152 248 A CA 1.630 53.633 52.037 -0.056 0.000 0.708 248 A CB 0.144 19.078 19.000 -0.109 0.000 0.805 248 A HN 0.626 nan 8.150 nan 0.000 0.460 249 N N -1.985 116.691 118.700 -0.040 0.000 2.218 249 N HA 0.149 4.890 4.740 0.001 0.000 0.224 249 N C 0.179 175.698 175.510 0.015 0.000 1.248 249 N CA -0.002 53.037 53.050 -0.018 0.000 0.875 249 N CB 0.541 39.027 38.487 -0.000 0.000 1.165 249 N HN 0.326 nan 8.380 nan 0.000 0.485 250 R N 0.145 120.650 120.500 0.009 0.000 2.740 250 R HA 0.277 4.618 4.340 0.001 0.000 0.273 250 R C -1.398 174.883 176.300 -0.032 0.000 0.998 250 R CA -0.653 55.456 56.100 0.015 0.000 0.900 250 R CB 0.977 31.302 30.300 0.042 0.000 1.223 250 R HN 0.031 nan 8.270 nan 0.000 0.466 251 D N 0.891 121.268 120.400 -0.038 0.000 2.390 251 D HA 0.108 4.748 4.640 0.001 0.000 0.236 251 D C -0.177 176.015 176.300 -0.179 0.000 1.189 251 D CA 0.814 54.714 54.000 -0.167 0.000 0.887 251 D CB 1.281 42.072 40.800 -0.014 0.000 1.198 251 D HN 0.410 nan 8.370 nan 0.000 0.444 252 T N -0.656 113.681 114.554 -0.363 0.000 2.843 252 T HA 0.564 4.914 4.350 0.001 0.000 0.302 252 T C -1.575 172.929 174.700 -0.326 0.000 1.232 252 T CA -0.995 60.961 62.100 -0.241 0.000 1.009 252 T CB 1.007 69.781 68.868 -0.157 0.000 1.254 252 T HN 0.514 nan 8.240 nan 0.000 0.504 253 R N 2.166 122.546 120.500 -0.200 0.000 2.629 253 R HA 0.417 4.758 4.340 0.001 0.000 0.275 253 R C -3.224 172.848 176.300 -0.381 0.000 1.719 253 R CA -1.811 54.190 56.100 -0.165 0.000 1.472 253 R CB 0.799 31.143 30.300 0.073 0.000 1.237 253 R HN 0.307 nan 8.270 nan 0.000 0.589 254 P HA -0.012 nan 4.420 nan 0.000 0.269 254 P C -0.954 175.585 177.300 -1.267 0.000 1.209 254 P CA 0.326 62.784 63.100 -1.069 0.000 0.776 254 P CB 0.437 31.427 31.700 -1.182 0.000 0.876 255 H N 2.498 120.987 119.070 -0.969 0.000 3.042 255 H HA 0.303 4.859 4.556 0.001 0.000 0.345 255 H C -1.810 173.385 175.328 -0.222 0.000 1.052 255 H CA -0.750 54.953 56.048 -0.575 0.000 1.311 255 H CB 1.188 30.866 29.762 -0.140 0.000 1.810 255 H HN 0.205 nan 8.280 nan 0.000 0.505 256 L N 7.071 128.159 121.223 -0.225 0.000 2.259 256 L HA 0.364 4.704 4.340 0.001 0.000 0.288 256 L C -0.391 176.507 176.870 0.045 0.000 1.051 256 L CA -0.281 54.632 54.840 0.122 0.000 0.824 256 L CB -0.151 41.923 42.059 0.026 0.000 1.206 256 L HN 0.489 nan 8.230 nan 0.000 0.429 257 I N 6.540 127.326 120.570 0.360 0.000 2.494 257 I HA 0.265 4.436 4.170 0.001 0.000 0.289 257 I C 1.367 177.616 176.117 0.219 0.000 1.106 257 I CA 0.792 62.308 61.300 0.359 0.000 1.369 257 I CB -0.049 38.141 38.000 0.318 0.000 1.410 257 I HN 0.914 nan 8.210 nan 0.000 0.523 258 G N 4.165 113.026 108.800 0.102 0.000 2.218 258 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 258 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 258 G C 0.268 175.228 174.900 0.100 0.000 0.994 258 G CA -0.266 44.836 45.100 0.003 0.000 0.637 258 G HN 0.943 nan 8.290 nan 0.000 0.505 259 G N -1.299 107.476 108.800 -0.043 0.000 3.243 259 G HA2 0.779 4.740 3.960 0.001 0.000 0.248 259 G HA3 0.779 4.740 3.960 0.001 0.000 0.248 259 G C -0.828 173.500 174.900 -0.953 0.000 1.267 259 G CA -0.056 44.811 45.100 -0.388 0.000 0.906 259 G HN 0.626 nan 8.290 nan 0.000 0.592 260 H N -2.526 115.989 119.070 -0.926 0.000 2.928 260 H HA 0.571 5.127 4.556 0.001 0.000 0.285 260 H C -0.134 174.898 175.328 -0.493 0.000 1.438 260 H CA -0.183 55.592 56.048 -0.456 0.000 1.176 260 H CB 1.529 31.180 29.762 -0.184 0.000 1.864 260 H HN 0.800 nan 8.280 nan 0.000 0.567 261 G N 0.197 108.940 108.800 -0.094 0.000 2.655 261 G HA2 0.164 4.125 3.960 0.001 0.000 0.334 261 G HA3 0.164 4.125 3.960 0.001 0.000 0.334 261 G C -0.264 174.510 174.900 -0.211 0.000 1.099 261 G CA -0.401 44.458 45.100 -0.402 0.000 1.075 261 G HN 0.549 nan 8.290 nan 0.000 0.463 262 D N 1.114 121.501 120.400 -0.021 0.000 2.123 262 D HA -0.083 4.558 4.640 0.001 0.000 0.196 262 D C -0.142 175.785 176.300 -0.622 0.000 0.992 262 D CA 1.627 55.499 54.000 -0.213 0.000 0.833 262 D CB 0.122 40.898 40.800 -0.040 0.000 0.954 262 D HN 0.501 nan 8.370 nan 0.000 0.455 263 Y N -0.864 119.318 120.300 -0.198 0.000 2.373 263 Y HA 0.442 4.993 4.550 0.001 0.000 0.336 263 Y C -0.506 175.058 175.900 -0.560 0.000 0.979 263 Y CA -0.866 56.965 58.100 -0.448 0.000 1.080 263 Y CB 2.345 40.436 38.460 -0.615 0.000 1.190 263 Y HN -0.412 nan 8.280 nan 0.000 0.446 264 V N 2.871 122.485 119.914 -0.499 0.000 2.482 264 V HA 0.215 4.335 4.120 0.001 0.000 0.295 264 V C -0.989 174.899 176.094 -0.344 0.000 1.026 264 V CA -1.106 60.916 62.300 -0.463 0.000 0.856 264 V CB 1.491 32.955 31.823 -0.599 0.000 1.001 264 V HN 0.772 nan 8.190 nan 0.000 0.424 265 W N 4.116 125.414 121.300 -0.004 0.000 2.072 265 W HA 0.342 5.003 4.660 0.001 0.000 0.413 265 W C 1.136 177.649 176.519 -0.010 0.000 0.865 265 W CA -0.229 57.135 57.345 0.031 0.000 1.579 265 W CB 0.680 30.198 29.460 0.097 0.000 1.720 265 W HN 0.834 nan 8.180 nan 0.000 0.301 266 A N 1.846 124.741 122.820 0.125 0.000 1.933 266 A HA -0.224 4.096 4.320 0.001 0.000 0.218 266 A C 2.125 179.787 177.584 0.131 0.000 1.175 266 A CA 2.443 54.570 52.037 0.151 0.000 0.628 266 A CB -0.681 18.421 19.000 0.170 0.000 0.814 266 A HN 0.469 nan 8.150 nan 0.000 0.444 267 T N -4.313 110.302 114.554 0.102 0.000 3.085 267 T HA 0.347 4.697 4.350 0.001 0.000 0.263 267 T C 1.503 176.174 174.700 -0.050 0.000 1.127 267 T CA 1.164 63.288 62.100 0.040 0.000 1.103 267 T CB -0.166 68.722 68.868 0.033 0.000 0.921 267 T HN 1.748 nan 8.240 nan 0.000 0.510 268 G N 1.323 110.107 108.800 -0.028 0.000 2.179 268 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 268 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 268 G C -0.062 174.506 174.900 -0.553 0.000 0.977 268 G CA 0.100 45.069 45.100 -0.219 0.000 0.641 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 K N 0.113 120.293 120.400 -0.365 0.000 2.265 269 K HA 0.559 4.880 4.320 0.001 0.000 0.267 269 K C 0.787 177.247 176.600 -0.233 0.000 0.994 269 K CA -1.108 54.917 56.287 -0.436 0.000 0.860 269 K CB 0.786 33.158 32.500 -0.214 0.000 1.099 269 K HN 0.142 nan 8.250 nan 0.000 0.448 270 F N 0.691 120.546 119.950 -0.158 0.000 2.365 270 F HA -0.127 4.400 4.527 0.001 0.000 0.300 270 F C 1.453 177.283 175.800 0.050 0.000 1.090 270 F CA 0.406 58.292 58.000 -0.191 0.000 1.408 270 F CB 0.112 38.927 39.000 -0.308 0.000 1.060 270 F HN 0.434 nan 8.300 nan 0.000 0.534 271 N N -0.406 118.413 118.700 0.197 0.000 2.461 271 N HA -0.007 4.733 4.740 0.001 0.000 0.188 271 N C -0.004 175.603 175.510 0.161 0.000 1.134 271 N CA 0.534 53.682 53.050 0.163 0.000 0.878 271 N CB -0.055 38.498 38.487 0.110 0.000 0.972 271 N HN 0.001 nan 8.380 nan 0.000 0.456 272 T N 2.979 117.650 114.554 0.196 0.000 2.743 272 T HA 0.307 4.658 4.350 0.001 0.000 0.292 272 T C -2.491 172.361 174.700 0.252 0.000 0.972 272 T CA -1.359 60.846 62.100 0.174 0.000 0.967 272 T CB 1.850 70.799 68.868 0.136 0.000 0.926 272 T HN -0.055 nan 8.240 nan 0.000 0.459 273 P HA 0.067 nan 4.420 nan 0.000 0.263 273 P C -2.311 175.002 177.300 0.022 0.000 1.175 273 P CA -0.867 62.311 63.100 0.130 0.000 0.761 273 P CB -0.199 31.541 31.700 0.067 0.000 0.794 274 P HA 0.142 nan 4.420 nan 0.000 0.277 274 P C -0.617 176.520 177.300 -0.271 0.000 1.240 274 P CA -0.081 62.708 63.100 -0.519 0.000 0.798 274 P CB 0.858 31.775 31.700 -1.304 0.000 0.979 275 D N 0.134 120.391 120.400 -0.239 0.000 2.344 275 D HA 0.289 4.929 4.640 0.001 0.000 0.244 275 D C 0.156 176.314 176.300 -0.236 0.000 1.134 275 D CA 0.034 53.936 54.000 -0.164 0.000 0.930 275 D CB 1.178 41.918 40.800 -0.099 0.000 1.175 275 D HN 0.204 nan 8.370 nan 0.000 0.437 276 V N -2.471 117.315 119.914 -0.213 0.000 3.001 276 V HA 0.439 4.560 4.120 0.001 0.000 0.314 276 V C -0.458 175.494 176.094 -0.236 0.000 1.099 276 V CA -0.948 61.165 62.300 -0.312 0.000 0.989 276 V CB 2.038 33.648 31.823 -0.355 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.247 120.482 120.400 -0.276 0.000 2.772 277 D HA -0.138 4.502 4.640 0.001 0.000 0.233 277 D C 0.183 176.432 176.300 -0.086 0.000 1.143 277 D CA 1.050 54.929 54.000 -0.202 0.000 0.700 277 D CB -0.675 40.010 40.800 -0.192 0.000 1.076 277 D HN 0.807 nan 8.370 nan 0.000 0.430 278 Q N 0.140 119.910 119.800 -0.049 0.000 2.332 278 Q HA 0.119 4.460 4.340 0.001 0.000 0.263 278 Q C 1.760 177.917 176.000 0.262 0.000 0.979 278 Q CA 0.276 56.138 55.803 0.099 0.000 0.885 278 Q CB 0.956 29.749 28.738 0.092 0.000 1.218 278 Q HN 0.605 nan 8.270 nan 0.000 0.405 279 E N 0.882 121.241 120.200 0.265 0.000 2.099 279 E HA 0.049 4.399 4.350 0.001 0.000 0.191 279 E C -0.310 176.419 176.600 0.214 0.000 0.962 279 E CA 0.506 57.042 56.400 0.227 0.000 0.826 279 E CB 0.410 30.236 29.700 0.211 0.000 0.788 279 E HN 0.358 nan 8.360 nan 0.000 0.461 280 T N 1.218 115.925 114.554 0.255 0.000 3.011 280 T HA 0.378 4.729 4.350 0.001 0.000 0.303 280 T C -1.431 173.405 174.700 0.226 0.000 0.997 280 T CA -0.879 61.277 62.100 0.094 0.000 1.007 280 T CB 0.772 69.639 68.868 -0.000 0.000 1.017 280 T HN 0.356 nan 8.240 nan 0.000 0.443 281 W N 2.333 123.671 121.300 0.062 0.000 2.594 281 W HA 0.878 5.538 4.660 0.001 0.000 0.365 281 W C -1.163 175.443 176.519 0.145 0.000 1.196 281 W CA -1.429 55.965 57.345 0.083 0.000 1.258 281 W CB 0.597 30.089 29.460 0.054 0.000 1.405 281 W HN 0.499 nan 8.180 nan 0.000 0.640 282 F N 1.821 121.889 119.950 0.196 0.000 2.547 282 F HA 0.633 5.160 4.527 0.001 0.000 0.316 282 F C -1.111 174.743 175.800 0.091 0.000 1.121 282 F CA -1.724 56.315 58.000 0.064 0.000 0.911 282 F CB 1.063 40.090 39.000 0.046 0.000 1.179 282 F HN 0.242 nan 8.300 nan 0.000 0.443 283 I N 8.146 128.346 120.570 -0.617 0.000 2.439 283 I HA 0.344 4.515 4.170 0.001 0.000 0.285 283 I C -2.398 173.308 176.117 -0.686 0.000 1.021 283 I CA -2.080 58.969 61.300 -0.417 0.000 1.091 283 I CB 2.136 40.017 38.000 -0.198 0.000 1.242 283 I HN 0.361 nan 8.210 nan 0.000 0.439 284 P HA 0.100 nan 4.420 nan 0.000 0.275 284 P C 0.191 177.418 177.300 -0.121 0.000 1.228 284 P CA -0.064 62.884 63.100 -0.253 0.000 0.786 284 P CB 0.851 32.564 31.700 0.021 0.000 0.927 285 G N 0.665 109.423 108.800 -0.070 0.000 2.321 285 G HA2 0.276 4.236 3.960 0.001 0.000 0.237 285 G HA3 0.276 4.236 3.960 0.001 0.000 0.237 285 G C 1.027 175.943 174.900 0.027 0.000 1.282 285 G CA 0.382 45.471 45.100 -0.018 0.000 0.886 285 G HN 0.904 nan 8.290 nan 0.000 0.528 286 G N -0.256 108.577 108.800 0.056 0.000 2.141 286 G HA2 0.291 4.252 3.960 0.001 0.000 0.231 286 G HA3 0.291 4.252 3.960 0.001 0.000 0.231 286 G C 0.310 175.347 174.900 0.228 0.000 0.984 286 G CA 0.720 45.920 45.100 0.166 0.000 0.660 286 G HN 2.136 nan 8.290 nan 0.000 0.525 287 A N -1.307 121.585 122.820 0.119 0.000 2.583 287 A HA 1.122 5.443 4.320 0.001 0.000 0.289 287 A C -0.204 177.414 177.584 0.058 0.000 1.151 287 A CA 0.136 52.236 52.037 0.104 0.000 0.695 287 A CB 1.105 20.132 19.000 0.045 0.000 1.290 287 A HN 2.110 nan 8.150 nan 0.000 0.419 288 A N -0.747 122.087 122.820 0.022 0.000 2.413 288 A HA 0.941 5.261 4.320 0.001 0.000 0.307 288 A C 0.050 177.637 177.584 0.004 0.000 1.087 288 A CA -0.071 51.985 52.037 0.032 0.000 0.750 288 A CB 1.595 20.591 19.000 -0.008 0.000 1.296 288 A HN 2.261 nan 8.150 nan 0.000 0.423 289 G N -1.075 107.782 108.800 0.095 0.000 2.733 289 G HA2 0.860 4.820 3.960 0.001 0.000 0.288 289 G HA3 0.860 4.820 3.960 0.001 0.000 0.288 289 G C -0.922 174.102 174.900 0.206 0.000 1.373 289 G CA -0.102 45.077 45.100 0.130 0.000 0.895 289 G HN 1.909 nan 8.290 nan 0.000 0.479 290 A N -1.192 121.786 122.820 0.263 0.000 2.517 290 A HA 0.918 5.239 4.320 0.001 0.000 0.297 290 A C -0.521 177.256 177.584 0.322 0.000 1.050 290 A CA 0.080 52.315 52.037 0.329 0.000 0.694 290 A CB 1.492 20.708 19.000 0.360 0.000 1.277 290 A HN 2.192 nan 8.150 nan 0.000 0.400 291 A N 1.074 124.013 122.820 0.198 0.000 2.365 291 A HA 0.819 5.140 4.320 0.001 0.000 0.318 291 A C -1.373 176.327 177.584 0.193 0.000 1.091 291 A CA -0.417 51.602 52.037 -0.030 0.000 0.763 291 A CB 0.911 19.610 19.000 -0.502 0.000 1.248 291 A HN 1.533 nan 8.150 nan 0.000 0.442 292 F N 2.284 122.271 119.950 0.061 0.000 2.467 292 F HA 0.675 5.202 4.527 0.001 0.000 0.336 292 F C -1.276 174.606 175.800 0.135 0.000 1.123 292 F CA -0.662 57.436 58.000 0.164 0.000 0.964 292 F CB 1.357 40.526 39.000 0.282 0.000 1.136 292 F HN 0.593 nan 8.300 nan 0.000 0.447 293 Y N 3.614 123.825 120.300 -0.149 0.000 2.470 293 Y HA 0.482 5.033 4.550 0.001 0.000 0.341 293 Y C -1.094 174.623 175.900 -0.304 0.000 1.021 293 Y CA -0.967 57.015 58.100 -0.196 0.000 1.025 293 Y CB 2.028 40.244 38.460 -0.408 0.000 1.266 293 Y HN 0.510 nan 8.280 nan 0.000 0.448 294 T N 7.182 121.250 114.554 -0.810 0.000 2.753 294 T HA 0.367 4.718 4.350 0.001 0.000 0.297 294 T C -0.634 173.448 174.700 -1.030 0.000 0.981 294 T CA -0.256 61.471 62.100 -0.622 0.000 0.956 294 T CB -0.396 68.323 68.868 -0.248 0.000 0.936 294 T HN 0.376 nan 8.240 nan 0.000 0.463 295 F N 2.477 122.081 119.950 -0.578 0.000 2.572 295 F HA 0.094 4.622 4.527 0.001 0.000 0.370 295 F C 1.826 177.496 175.800 -0.217 0.000 1.103 295 F CA 0.349 58.129 58.000 -0.368 0.000 1.286 295 F CB 0.677 39.563 39.000 -0.190 0.000 1.105 295 F HN 0.579 nan 8.300 nan 0.000 0.583 296 Q N 1.200 121.035 119.800 0.057 0.000 2.185 296 Q HA 0.173 4.514 4.340 0.001 0.000 0.234 296 Q C -0.417 175.602 176.000 0.032 0.000 0.819 296 Q CA -0.003 55.810 55.803 0.017 0.000 0.961 296 Q CB 1.257 29.972 28.738 -0.038 0.000 1.140 296 Q HN 0.571 nan 8.270 nan 0.000 0.492 297 Q N 1.117 121.028 119.800 0.185 0.000 2.359 297 Q HA 0.437 4.778 4.340 0.001 0.000 0.274 297 Q C -2.616 173.592 176.000 0.347 0.000 1.074 297 Q CA -1.766 54.093 55.803 0.094 0.000 0.810 297 Q CB 2.908 31.609 28.738 -0.062 0.000 1.342 297 Q HN -0.022 nan 8.270 nan 0.000 0.427 298 P HA 0.583 nan 4.420 nan 0.000 0.282 298 P C -0.025 177.519 177.300 0.406 0.000 1.287 298 P CA 0.181 63.484 63.100 0.338 0.000 0.792 298 P CB 1.219 33.080 31.700 0.269 0.000 1.163 299 G N -0.793 108.194 108.800 0.312 0.000 2.422 299 G HA2 -0.076 3.884 3.960 0.001 0.000 0.607 299 G HA3 -0.076 3.884 3.960 0.001 0.000 0.607 299 G C -1.336 173.718 174.900 0.258 0.000 1.270 299 G CA -0.482 44.757 45.100 0.232 0.000 0.992 299 G HN 0.702 nan 8.290 nan 0.000 0.499 300 I N 0.147 120.799 120.570 0.136 0.000 2.396 300 I HA 0.710 4.881 4.170 0.001 0.000 0.292 300 I C -0.686 175.516 176.117 0.141 0.000 0.999 300 I CA -0.967 60.425 61.300 0.154 0.000 1.310 300 I CB 0.612 38.620 38.000 0.013 0.000 1.404 300 I HN 0.506 nan 8.210 nan 0.000 0.496 301 Y N 5.388 125.784 120.300 0.162 0.000 2.485 301 Y HA 0.691 5.242 4.550 0.001 0.000 0.345 301 Y C 0.195 176.256 175.900 0.269 0.000 0.998 301 Y CA -0.750 57.495 58.100 0.241 0.000 1.059 301 Y CB 2.007 40.678 38.460 0.352 0.000 1.234 301 Y HN 0.596 nan 8.280 nan 0.000 0.461 302 A N 1.904 124.989 122.820 0.442 0.000 2.340 302 A HA 0.679 4.999 4.320 0.001 0.000 0.331 302 A C -2.211 175.709 177.584 0.559 0.000 1.140 302 A CA -0.632 51.695 52.037 0.484 0.000 0.801 302 A CB 0.751 19.994 19.000 0.404 0.000 1.234 302 A HN 0.679 nan 8.150 nan 0.000 0.469 303 Y N 2.072 122.617 120.300 0.408 0.000 2.331 303 Y HA 0.545 5.096 4.550 0.001 0.000 0.334 303 Y C -0.440 175.650 175.900 0.317 0.000 0.960 303 Y CA -0.695 57.612 58.100 0.346 0.000 1.130 303 Y CB 1.723 40.417 38.460 0.390 0.000 1.164 303 Y HN 0.949 nan 8.280 nan 0.000 0.458 304 V N 2.960 122.787 119.914 -0.146 0.000 3.160 304 V HA 0.595 4.715 4.120 0.001 0.000 0.310 304 V C -1.188 174.795 176.094 -0.186 0.000 1.181 304 V CA -1.168 61.064 62.300 -0.113 0.000 1.047 304 V CB 2.012 33.678 31.823 -0.263 0.000 1.068 304 V HN 0.825 nan 8.190 nan 0.000 0.441 305 N N 1.126 119.761 118.700 -0.109 0.000 2.422 305 N HA 0.170 4.911 4.740 0.001 0.000 0.264 305 N C 0.321 175.739 175.510 -0.153 0.000 1.063 305 N CA -0.002 52.981 53.050 -0.112 0.000 0.959 305 N CB 0.478 38.901 38.487 -0.107 0.000 1.087 305 N HN 0.960 nan 8.380 nan 0.000 0.483 306 H N 3.109 122.068 119.070 -0.186 0.000 2.612 306 H HA 0.018 4.574 4.556 0.001 0.000 0.285 306 H C -0.324 174.941 175.328 -0.105 0.000 1.066 306 H CA 0.155 56.107 56.048 -0.160 0.000 1.180 306 H CB -0.135 29.515 29.762 -0.186 0.000 1.312 306 H HN 0.532 nan 8.280 nan 0.000 0.606 307 N N 1.392 120.092 118.700 -0.001 0.000 2.469 307 N HA -0.008 4.733 4.740 0.001 0.000 0.239 307 N C 1.071 176.541 175.510 -0.067 0.000 1.053 307 N CA -0.236 52.820 53.050 0.009 0.000 0.937 307 N CB 0.436 38.919 38.487 -0.007 0.000 1.163 307 N HN 0.312 nan 8.380 nan 0.000 0.509 308 L N 3.526 124.717 121.223 -0.054 0.000 2.349 308 L HA -0.133 4.207 4.340 0.001 0.000 0.220 308 L C 1.898 178.780 176.870 0.020 0.000 1.130 308 L CA 0.866 55.684 54.840 -0.038 0.000 0.791 308 L CB -0.150 41.931 42.059 0.037 0.000 0.918 308 L HN 0.585 nan 8.230 nan 0.000 0.444 309 I N -0.455 120.110 120.570 -0.008 0.000 2.286 309 I HA -0.211 3.959 4.170 0.001 0.000 0.245 309 I C 2.383 178.458 176.117 -0.070 0.000 1.104 309 I CA 1.143 62.437 61.300 -0.011 0.000 1.397 309 I CB -0.202 37.790 38.000 -0.014 0.000 1.072 309 I HN 0.231 nan 8.210 nan 0.000 0.417 310 E N 0.971 121.107 120.200 -0.106 0.000 2.106 310 E HA -0.186 4.165 4.350 0.001 0.000 0.192 310 E C 2.304 178.744 176.600 -0.267 0.000 0.984 310 E CA 1.240 57.543 56.400 -0.162 0.000 0.806 310 E CB -0.100 29.514 29.700 -0.143 0.000 0.750 310 E HN 0.511 nan 8.360 nan 0.000 0.458 311 A N 0.228 122.842 122.820 -0.342 0.000 1.898 311 A HA -0.053 4.267 4.320 0.001 0.000 0.214 311 A C 1.582 178.741 177.584 -0.708 0.000 1.183 311 A CA 0.911 52.575 52.037 -0.622 0.000 0.622 311 A CB -0.297 18.196 19.000 -0.844 0.000 0.824 311 A HN 0.197 nan 8.150 nan 0.000 0.444 312 F N -1.248 118.626 119.950 -0.128 0.000 2.678 312 F HA 0.238 4.766 4.527 0.001 0.000 0.305 312 F C 2.088 177.837 175.800 -0.084 0.000 1.090 312 F CA 0.113 58.056 58.000 -0.095 0.000 1.272 312 F CB 0.681 39.633 39.000 -0.081 0.000 1.060 312 F HN 0.109 nan 8.300 nan 0.000 0.576 313 E N -0.524 119.689 120.200 0.022 0.000 2.367 313 E HA 0.165 4.515 4.350 0.001 0.000 0.204 313 E C 1.680 178.234 176.600 -0.076 0.000 0.840 313 E CA 0.457 56.851 56.400 -0.010 0.000 1.051 313 E CB 0.210 29.901 29.700 -0.015 0.000 1.051 313 E HN 0.207 nan 8.360 nan 0.000 0.509 314 L N -0.455 120.694 121.223 -0.125 0.000 2.554 314 L HA 0.279 4.620 4.340 0.001 0.000 0.225 314 L C 1.393 178.158 176.870 -0.176 0.000 1.104 314 L CA 1.165 55.903 54.840 -0.169 0.000 0.866 314 L CB 0.172 42.127 42.059 -0.173 0.000 1.047 314 L HN 0.308 nan 8.230 nan 0.000 0.468 315 G N -1.148 107.526 108.800 -0.211 0.000 2.184 315 G HA2 -0.179 3.781 3.960 0.001 0.000 0.206 315 G HA3 -0.179 3.781 3.960 0.001 0.000 0.206 315 G C 0.672 175.296 174.900 -0.460 0.000 0.995 315 G CA -0.016 44.934 45.100 -0.250 0.000 0.651 315 G HN 0.496 nan 8.290 nan 0.000 0.511 316 A N 0.156 122.617 122.820 -0.597 0.000 3.063 316 A HA 0.824 5.144 4.320 0.001 0.000 0.263 316 A C 0.760 177.752 177.584 -0.987 0.000 1.736 316 A CA 1.296 52.704 52.037 -1.048 0.000 1.408 316 A CB -0.725 17.813 19.000 -0.771 0.000 1.108 316 A HN 2.085 nan 8.150 nan 0.000 0.621 317 A N 0.331 122.726 122.820 -0.710 0.000 2.459 317 A HA 0.821 5.141 4.320 0.001 0.000 0.296 317 A C -0.239 177.400 177.584 0.091 0.000 1.039 317 A CA 0.175 52.091 52.037 -0.202 0.000 0.698 317 A CB 1.073 19.861 19.000 -0.352 0.000 1.261 317 A HN 1.710 nan 8.150 nan 0.000 0.405 318 A N 1.503 124.547 122.820 0.373 0.000 2.387 318 A HA 0.920 5.241 4.320 0.001 0.000 0.303 318 A C -0.648 177.113 177.584 0.296 0.000 1.145 318 A CA -0.546 51.615 52.037 0.208 0.000 0.801 318 A CB 0.975 20.095 19.000 0.200 0.000 1.342 318 A HN 0.965 nan 8.150 nan 0.000 0.440 319 H N -1.404 117.681 119.070 0.025 0.000 2.679 319 H HA 0.627 5.183 4.556 0.001 0.000 0.367 319 H C -1.867 173.392 175.328 -0.114 0.000 1.162 319 H CA -0.442 55.651 56.048 0.074 0.000 1.181 319 H CB 2.057 31.859 29.762 0.066 0.000 1.693 319 H HN 0.489 nan 8.280 nan 0.000 0.538 320 F N 1.259 121.324 119.950 0.192 0.000 2.518 320 F HA 0.322 4.850 4.527 0.001 0.000 0.323 320 F C -0.364 175.472 175.800 0.060 0.000 1.129 320 F CA -0.773 57.243 58.000 0.026 0.000 0.920 320 F CB 1.771 40.759 39.000 -0.020 0.000 1.160 320 F HN 0.191 nan 8.300 nan 0.000 0.440 321 K N 3.851 124.342 120.400 0.152 0.000 2.293 321 K HA 0.634 4.955 4.320 0.001 0.000 0.267 321 K C -1.264 175.371 176.600 0.058 0.000 1.010 321 K CA -0.626 55.735 56.287 0.123 0.000 0.875 321 K CB 1.991 34.539 32.500 0.081 0.000 1.106 321 K HN 0.304 nan 8.250 nan 0.000 0.450 322 V N 2.562 122.523 119.914 0.078 0.000 2.459 322 V HA 0.295 4.416 4.120 0.001 0.000 0.295 322 V C 0.400 176.537 176.094 0.071 0.000 1.029 322 V CA -0.849 61.435 62.300 -0.026 0.000 0.874 322 V CB 1.587 33.333 31.823 -0.128 0.000 0.985 322 V HN 0.885 nan 8.190 nan 0.000 0.438 323 T N 0.951 115.530 114.554 0.041 0.000 2.936 323 T HA 0.940 5.290 4.350 0.001 0.000 0.282 323 T C 0.199 174.947 174.700 0.080 0.000 1.003 323 T CA 0.043 62.185 62.100 0.070 0.000 1.005 323 T CB 1.796 70.697 68.868 0.053 0.000 1.097 323 T HN 1.820 nan 8.240 nan 0.000 0.532 324 G N 0.288 109.144 108.800 0.092 0.000 2.347 324 G HA2 0.253 4.213 3.960 0.001 0.000 0.341 324 G HA3 0.253 4.213 3.960 0.001 0.000 0.341 324 G C -1.623 173.349 174.900 0.120 0.000 1.287 324 G CA -0.966 44.190 45.100 0.092 0.000 0.984 324 G HN 0.786 nan 8.290 nan 0.000 0.526 325 E N -0.057 120.208 120.200 0.107 0.000 2.249 325 E HA 0.240 4.590 4.350 0.001 0.000 0.280 325 E C -0.126 176.572 176.600 0.163 0.000 1.016 325 E CA -0.604 55.876 56.400 0.134 0.000 0.830 325 E CB 1.507 31.263 29.700 0.094 0.000 1.081 325 E HN 0.528 nan 8.360 nan 0.000 0.395 326 W N 3.927 125.261 121.300 0.057 0.000 2.190 326 W HA 0.059 4.720 4.660 0.001 0.000 0.330 326 W C -0.229 176.324 176.519 0.057 0.000 1.299 326 W CA -0.104 57.278 57.345 0.062 0.000 1.215 326 W CB 0.706 30.196 29.460 0.049 0.000 1.147 326 W HN 0.315 nan 8.180 nan 0.000 0.563 327 N N 4.424 122.684 118.700 -0.733 0.000 2.485 327 N HA 0.024 4.764 4.740 0.001 0.000 0.243 327 N C 0.396 175.672 175.510 -0.391 0.000 0.987 327 N CA 0.027 52.825 53.050 -0.420 0.000 0.940 327 N CB 0.550 38.827 38.487 -0.351 0.000 1.122 327 N HN 0.409 nan 8.380 nan 0.000 0.509 328 D N 1.489 121.896 120.400 0.012 0.000 2.312 328 D HA -0.140 4.501 4.640 0.001 0.000 0.211 328 D C 0.640 176.992 176.300 0.086 0.000 0.964 328 D CA 0.639 54.748 54.000 0.182 0.000 0.877 328 D CB 0.520 41.458 40.800 0.229 0.000 0.924 328 D HN 0.609 nan 8.370 nan 0.000 0.515 329 D N 0.979 121.388 120.400 0.015 0.000 2.117 329 D HA -0.085 4.555 4.640 0.001 0.000 0.198 329 D C 2.297 178.598 176.300 0.002 0.000 0.982 329 D CA 0.635 54.642 54.000 0.011 0.000 0.828 329 D CB -0.078 40.719 40.800 -0.006 0.000 0.967 329 D HN 0.163 nan 8.370 nan 0.000 0.464 330 L N -1.092 120.101 121.223 -0.049 0.000 2.109 330 L HA 0.077 4.417 4.340 0.001 0.000 0.207 330 L C 1.238 178.113 176.870 0.009 0.000 1.086 330 L CA 0.482 55.294 54.840 -0.047 0.000 0.760 330 L CB -0.054 41.933 42.059 -0.120 0.000 0.910 330 L HN 0.152 nan 8.230 nan 0.000 0.437 331 M N -1.301 118.328 119.600 0.049 0.000 2.373 331 M HA 0.306 4.786 4.480 0.001 0.000 0.290 331 M C -1.490 175.070 176.300 0.432 0.000 1.143 331 M CA -0.111 55.324 55.300 0.224 0.000 0.949 331 M CB 2.326 35.105 32.600 0.299 0.000 1.756 331 M HN -0.230 nan 8.290 nan 0.000 0.494 332 T N 1.303 116.039 114.554 0.303 0.000 2.889 332 T HA 0.414 4.764 4.350 0.001 0.000 0.315 332 T C -1.625 173.153 174.700 0.130 0.000 1.291 332 T CA -0.380 61.877 62.100 0.262 0.000 1.028 332 T CB 1.932 70.924 68.868 0.207 0.000 1.235 332 T HN 0.658 nan 8.240 nan 0.000 0.491 333 S N 3.028 118.761 115.700 0.056 0.000 2.409 333 S HA 0.327 4.798 4.470 0.001 0.000 0.308 333 S C 1.443 176.053 174.600 0.018 0.000 1.080 333 S CA -0.654 57.555 58.200 0.015 0.000 1.081 333 S CB -0.096 63.081 63.200 -0.038 0.000 1.009 333 S HN 0.540 nan 8.310 nan 0.000 0.502 334 V N 4.922 124.854 119.914 0.029 0.000 2.343 334 V HA 0.012 4.132 4.120 0.001 0.000 0.247 334 V C 0.755 176.856 176.094 0.011 0.000 1.051 334 V CA 1.275 63.590 62.300 0.024 0.000 1.036 334 V CB -0.413 31.426 31.823 0.027 0.000 0.654 334 V HN 0.735 nan 8.190 nan 0.000 0.451 335 L N 0.144 121.370 121.223 0.006 0.000 2.406 335 L HA 0.756 5.096 4.340 0.001 0.000 0.270 335 L C -0.004 176.860 176.870 -0.009 0.000 0.982 335 L CA -0.470 54.369 54.840 -0.002 0.000 0.843 335 L CB 0.895 42.955 42.059 0.001 0.000 1.225 335 L HN 0.052 nan 8.230 nan 0.000 0.412 336 A N 5.621 128.430 122.820 -0.018 0.000 2.406 336 A HA 0.577 4.898 4.320 0.001 0.000 0.243 336 A C -2.205 175.365 177.584 -0.023 0.000 1.082 336 A CA -0.900 51.120 52.037 -0.028 0.000 0.786 336 A CB -0.734 18.244 19.000 -0.038 0.000 1.029 336 A HN 0.677 nan 8.150 nan 0.000 0.495 337 P HA 0.098 nan 4.420 nan 0.000 0.258 337 P C -0.358 176.931 177.300 -0.019 0.000 1.172 337 P CA 1.005 64.092 63.100 -0.022 0.000 0.762 337 P CB 0.266 31.950 31.700 -0.027 0.000 0.764 338 S N 1.373 117.064 115.700 -0.015 0.000 2.615 338 S HA 0.707 5.178 4.470 0.001 0.000 0.269 338 S C 0.151 174.745 174.600 -0.011 0.000 1.161 338 S CA -0.743 57.449 58.200 -0.013 0.000 0.817 338 S CB 0.843 64.036 63.200 -0.012 0.000 1.131 338 S HN 0.464 nan 8.310 nan 0.000 0.467 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925