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 1l9q_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLLGGHGDY 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 0.000 177.599 177.584 0.026 0.000 1.274 4 A CA 0.000 52.059 52.037 0.037 0.000 0.836 4 A CB 0.000 19.024 19.000 0.040 0.000 0.831 5 T N -0.733 113.828 114.554 0.013 0.000 2.785 5 T HA 0.379 4.731 4.350 0.003 0.000 0.341 5 T C 1.492 176.187 174.700 -0.007 0.000 1.093 5 T CA 0.747 62.848 62.100 0.003 0.000 1.103 5 T CB 0.364 69.231 68.868 -0.002 0.000 1.011 5 T HN 2.163 nan 8.240 nan 0.000 0.549 6 A N 1.798 124.611 122.820 -0.013 0.000 1.930 6 A HA 0.223 4.545 4.320 0.003 0.000 0.217 6 A C 2.731 180.292 177.584 -0.037 0.000 1.175 6 A CA 1.764 53.785 52.037 -0.026 0.000 0.627 6 A CB -1.490 17.498 19.000 -0.021 0.000 0.815 6 A HN 1.312 nan 8.150 nan 0.000 0.443 7 A N -0.125 122.678 122.820 -0.028 0.000 1.902 7 A HA -0.166 4.156 4.320 0.003 0.000 0.217 7 A C 1.912 179.475 177.584 -0.036 0.000 1.181 7 A CA 1.628 53.646 52.037 -0.031 0.000 0.623 7 A CB -0.531 18.456 19.000 -0.021 0.000 0.818 7 A HN 0.628 nan 8.150 nan 0.000 0.443 8 E N -0.246 119.938 120.200 -0.028 0.000 2.058 8 E HA -0.175 4.177 4.350 0.003 0.000 0.194 8 E C 1.904 178.476 176.600 -0.046 0.000 0.997 8 E CA 1.367 57.752 56.400 -0.024 0.000 0.801 8 E CB -0.321 29.376 29.700 -0.005 0.000 0.746 8 E HN 0.702 nan 8.360 nan 0.000 0.450 9 I N 1.011 121.538 120.570 -0.071 0.000 2.226 9 I HA -0.253 3.919 4.170 0.003 0.000 0.245 9 I C 2.507 178.517 176.117 -0.178 0.000 1.100 9 I CA 0.959 62.162 61.300 -0.162 0.000 1.374 9 I CB -0.321 37.552 38.000 -0.212 0.000 1.057 9 I HN 0.080 nan 8.210 nan 0.000 0.413 10 A N 0.539 123.285 122.820 -0.124 0.000 2.067 10 A HA 0.014 4.335 4.320 0.003 0.000 0.219 10 A C 2.358 179.890 177.584 -0.087 0.000 1.158 10 A CA 1.508 53.480 52.037 -0.108 0.000 0.661 10 A CB -0.506 18.447 19.000 -0.078 0.000 0.801 10 A HN 0.437 nan 8.150 nan 0.000 0.452 11 A N -0.736 122.041 122.820 -0.071 0.000 2.218 11 A HA 0.429 4.751 4.320 0.003 0.000 0.209 11 A C 0.869 178.422 177.584 -0.052 0.000 1.168 11 A CA -0.251 51.754 52.037 -0.053 0.000 0.804 11 A CB -0.327 18.650 19.000 -0.038 0.000 0.834 11 A HN 0.427 nan 8.150 nan 0.000 0.482 12 L N 0.905 122.089 121.223 -0.066 0.000 2.461 12 L HA 0.175 4.517 4.340 0.003 0.000 0.272 12 L C -2.182 174.656 176.870 -0.052 0.000 1.197 12 L CA -1.698 53.113 54.840 -0.048 0.000 0.836 12 L CB 0.123 42.154 42.059 -0.048 0.000 1.105 12 L HN 0.067 nan 8.230 nan 0.000 0.477 13 P HA 0.161 nan 4.420 nan 0.000 0.269 13 P C -1.000 176.269 177.300 -0.053 0.000 1.209 13 P CA -0.251 62.824 63.100 -0.042 0.000 0.776 13 P CB 0.588 32.268 31.700 -0.032 0.000 0.876 14 R N 1.831 122.294 120.500 -0.062 0.000 2.445 14 R HA 0.459 4.801 4.340 0.003 0.000 0.308 14 R C -0.426 175.824 176.300 -0.084 0.000 0.961 14 R CA -0.428 55.625 56.100 -0.078 0.000 0.862 14 R CB 1.095 31.347 30.300 -0.079 0.000 1.144 14 R HN 0.417 nan 8.270 nan 0.000 0.447 15 Q N 2.722 122.456 119.800 -0.110 0.000 2.274 15 Q HA 0.335 4.677 4.340 0.003 0.000 0.268 15 Q C -1.134 174.745 176.000 -0.202 0.000 1.015 15 Q CA -0.742 54.985 55.803 -0.126 0.000 0.775 15 Q CB 1.367 30.043 28.738 -0.104 0.000 1.256 15 Q HN 0.406 nan 8.270 nan 0.000 0.442 16 K N 1.936 122.226 120.400 -0.183 0.000 2.205 16 K HA 0.475 4.797 4.320 0.003 0.000 0.279 16 K C -0.871 175.569 176.600 -0.268 0.000 1.027 16 K CA -0.460 55.686 56.287 -0.235 0.000 0.932 16 K CB 1.654 34.067 32.500 -0.145 0.000 1.032 16 K HN 0.318 nan 8.250 nan 0.000 0.466 17 V N 2.634 122.299 119.914 -0.415 0.000 2.628 17 V HA 0.174 4.296 4.120 0.003 0.000 0.306 17 V C -0.393 175.581 176.094 -0.200 0.000 1.045 17 V CA -0.924 61.154 62.300 -0.370 0.000 0.905 17 V CB 1.791 33.205 31.823 -0.683 0.000 0.997 17 V HN 0.720 nan 8.190 nan 0.000 0.436 18 E N 3.900 124.052 120.200 -0.080 0.000 2.167 18 E HA 0.436 4.788 4.350 0.003 0.000 0.284 18 E C -0.846 175.801 176.600 0.078 0.000 1.016 18 E CA -0.340 56.067 56.400 0.012 0.000 0.817 18 E CB 1.400 31.118 29.700 0.031 0.000 1.080 18 E HN 0.456 nan 8.360 nan 0.000 0.397 19 L N 2.856 124.155 121.223 0.128 0.000 2.453 19 L HA 0.286 4.628 4.340 0.003 0.000 0.261 19 L C 0.120 177.108 176.870 0.195 0.000 1.179 19 L CA -0.541 54.417 54.840 0.197 0.000 0.813 19 L CB 0.655 42.831 42.059 0.196 0.000 1.110 19 L HN 0.341 nan 8.230 nan 0.000 0.466 20 V N -2.225 117.836 119.914 0.244 0.000 2.823 20 V HA 0.511 4.633 4.120 0.003 0.000 0.312 20 V C -0.799 175.435 176.094 0.234 0.000 1.072 20 V CA -1.074 61.356 62.300 0.217 0.000 0.937 20 V CB 1.910 33.873 31.823 0.233 0.000 1.013 20 V HN 0.538 nan 8.190 nan 0.000 0.430 21 D N 3.792 124.322 120.400 0.216 0.000 2.382 21 D HA 0.396 5.038 4.640 0.003 0.000 0.245 21 D C -2.485 173.974 176.300 0.264 0.000 1.120 21 D CA -1.126 53.004 54.000 0.215 0.000 0.890 21 D CB 1.080 41.983 40.800 0.173 0.000 1.201 21 D HN 0.497 nan 8.370 nan 0.000 0.433 22 P HA 0.067 nan 4.420 nan 0.000 0.270 22 P C -1.814 175.508 177.300 0.037 0.000 1.223 22 P CA -0.873 62.289 63.100 0.104 0.000 0.785 22 P CB 0.139 31.830 31.700 -0.015 0.000 0.923 23 P HA 0.030 nan 4.420 nan 0.000 0.249 23 P C -0.261 176.926 177.300 -0.188 0.000 1.229 23 P CA 0.425 63.376 63.100 -0.248 0.000 0.788 23 P CB 0.065 31.517 31.700 -0.414 0.000 1.072 24 F N -0.000 120.047 119.950 0.162 0.000 2.375 24 F HA 0.280 4.809 4.527 0.003 0.000 0.313 24 F C 1.119 176.990 175.800 0.119 0.000 1.176 24 F CA -0.541 57.535 58.000 0.126 0.000 1.142 24 F CB 0.424 39.485 39.000 0.103 0.000 1.275 24 F HN -0.360 nan 8.300 nan 0.000 0.544 25 V N 0.135 120.209 119.914 0.267 0.000 2.789 25 V HA 0.222 4.344 4.120 0.003 0.000 0.311 25 V C -0.045 176.166 176.094 0.195 0.000 1.073 25 V CA -1.105 61.291 62.300 0.159 0.000 0.921 25 V CB 1.596 33.441 31.823 0.036 0.000 1.009 25 V HN 0.820 nan 8.190 nan 0.000 0.426 26 H N 2.567 121.770 119.070 0.221 0.000 2.801 26 H HA 0.496 5.054 4.556 0.003 0.000 0.377 26 H C 0.205 175.718 175.328 0.309 0.000 1.304 26 H CA -0.006 56.180 56.048 0.230 0.000 1.451 26 H CB 0.921 30.822 29.762 0.232 0.000 1.474 26 H HN 0.790 nan 8.280 nan 0.000 0.620 27 A N 2.750 125.828 122.820 0.431 0.000 2.520 27 A HA 0.198 4.520 4.320 0.003 0.000 0.245 27 A C 0.078 177.917 177.584 0.426 0.000 1.072 27 A CA 0.301 52.520 52.037 0.303 0.000 0.761 27 A CB -0.470 18.645 19.000 0.192 0.000 1.004 27 A HN 1.021 nan 8.150 nan 0.000 0.499 28 H N -0.223 118.923 119.070 0.127 0.000 2.967 28 H HA 0.693 5.251 4.556 0.003 0.000 0.318 28 H C -1.342 174.049 175.328 0.105 0.000 1.375 28 H CA -0.199 55.932 56.048 0.139 0.000 1.132 28 H CB 0.878 30.687 29.762 0.077 0.000 1.848 28 H HN 0.619 nan 8.280 nan 0.000 0.524 29 S N -0.384 115.422 115.700 0.177 0.000 2.503 29 S HA 0.199 4.670 4.470 0.003 0.000 0.301 29 S C 0.712 175.440 174.600 0.213 0.000 1.087 29 S CA -0.500 57.731 58.200 0.052 0.000 1.042 29 S CB 1.971 65.189 63.200 0.031 0.000 1.043 29 S HN 0.679 nan 8.310 nan 0.000 0.489 30 Q N 1.713 121.537 119.800 0.040 0.000 2.046 30 Q HA 0.032 4.373 4.340 0.003 0.000 0.200 30 Q C 0.182 176.297 176.000 0.191 0.000 0.975 30 Q CA 1.111 56.957 55.803 0.071 0.000 0.836 30 Q CB -0.028 28.569 28.738 -0.235 0.000 0.896 30 Q HN 0.554 nan 8.270 nan 0.000 0.428 31 V N 1.484 121.416 119.914 0.029 0.000 2.546 31 V HA 0.285 4.407 4.120 0.003 0.000 0.284 31 V C 0.033 176.014 176.094 -0.189 0.000 1.050 31 V CA -0.633 61.646 62.300 -0.034 0.000 0.981 31 V CB 1.050 32.836 31.823 -0.062 0.000 0.990 31 V HN 0.283 nan 8.190 nan 0.000 0.474 32 A N 4.663 127.219 122.820 -0.440 0.000 2.531 32 A HA 0.241 4.563 4.320 0.003 0.000 0.236 32 A C 0.276 177.683 177.584 -0.294 0.000 1.062 32 A CA 0.009 51.625 52.037 -0.700 0.000 0.760 32 A CB -0.025 18.632 19.000 -0.571 0.000 0.995 32 A HN 0.875 nan 8.150 nan 0.000 0.501 33 E N 1.012 121.077 120.200 -0.224 0.000 2.114 33 E HA 0.499 4.850 4.350 0.003 0.000 0.266 33 E C 0.497 177.046 176.600 -0.086 0.000 0.896 33 E CA 0.347 56.679 56.400 -0.112 0.000 0.750 33 E CB 1.224 30.883 29.700 -0.069 0.000 1.121 33 E HN 1.398 nan 8.360 nan 0.000 0.413 34 G N 2.236 110.994 108.800 -0.070 0.000 2.760 34 G HA2 -0.149 3.812 3.960 0.003 0.000 0.246 34 G HA3 -0.149 3.812 3.960 0.003 0.000 0.246 34 G C 0.290 175.160 174.900 -0.050 0.000 1.359 34 G CA -0.739 44.331 45.100 -0.049 0.000 0.861 34 G HN 0.692 nan 8.290 nan 0.000 0.541 35 G N -0.311 108.471 108.800 -0.030 0.000 2.535 35 G HA2 0.688 4.650 3.960 0.003 0.000 0.282 35 G HA3 0.688 4.650 3.960 0.003 0.000 0.282 35 G C -2.228 172.668 174.900 -0.006 0.000 1.350 35 G CA -0.358 44.731 45.100 -0.018 0.000 1.039 35 G HN 0.706 nan 8.290 nan 0.000 0.509 36 P HA 0.159 nan 4.420 nan 0.000 0.265 36 P C -0.473 176.863 177.300 0.061 0.000 1.187 36 P CA 0.610 63.737 63.100 0.046 0.000 0.766 36 P CB 0.497 32.243 31.700 0.077 0.000 0.820 37 K N 0.811 121.255 120.400 0.074 0.000 2.480 37 K HA 0.539 4.861 4.320 0.003 0.000 0.258 37 K C -1.287 175.366 176.600 0.087 0.000 0.990 37 K CA -1.099 55.220 56.287 0.052 0.000 0.857 37 K CB 2.007 34.515 32.500 0.013 0.000 1.384 37 K HN -0.015 nan 8.250 nan 0.000 0.446 38 V N 2.509 122.437 119.914 0.023 0.000 2.334 38 V HA 0.152 4.274 4.120 0.003 0.000 0.267 38 V C -0.409 175.643 176.094 -0.070 0.000 1.040 38 V CA -0.756 61.544 62.300 -0.001 0.000 0.866 38 V CB 1.101 32.874 31.823 -0.084 0.000 1.019 38 V HN 0.418 nan 8.190 nan 0.000 0.468 39 V N 5.501 125.363 119.914 -0.088 0.000 2.408 39 V HA 0.289 4.411 4.120 0.003 0.000 0.267 39 V C 0.327 176.229 176.094 -0.321 0.000 1.047 39 V CA -0.514 61.658 62.300 -0.213 0.000 0.937 39 V CB 0.959 32.696 31.823 -0.143 0.000 0.999 39 V HN 0.870 nan 8.190 nan 0.000 0.472 40 E N 4.573 124.519 120.200 -0.424 0.000 2.197 40 E HA 0.623 4.975 4.350 0.003 0.000 0.281 40 E C -1.293 174.968 176.600 -0.565 0.000 0.995 40 E CA -0.226 55.968 56.400 -0.343 0.000 0.808 40 E CB 1.562 31.141 29.700 -0.200 0.000 1.093 40 E HN 0.542 nan 8.360 nan 0.000 0.394 41 F N 0.429 120.334 119.950 -0.075 0.000 2.588 41 F HA 0.464 4.993 4.527 0.003 0.000 0.314 41 F C 0.139 175.920 175.800 -0.032 0.000 1.069 41 F CA -0.732 57.228 58.000 -0.066 0.000 0.931 41 F CB 2.499 41.457 39.000 -0.070 0.000 1.260 41 F HN 0.167 nan 8.300 nan 0.000 0.465 42 T N 3.291 117.954 114.554 0.183 0.000 2.881 42 T HA 0.648 5.000 4.350 0.003 0.000 0.290 42 T C -0.744 174.029 174.700 0.120 0.000 1.000 42 T CA -0.646 61.525 62.100 0.118 0.000 0.978 42 T CB 1.236 70.147 68.868 0.072 0.000 0.997 42 T HN 0.401 nan 8.240 nan 0.000 0.443 43 M N 2.854 122.520 119.600 0.110 0.000 2.326 43 M HA 0.505 4.987 4.480 0.003 0.000 0.292 43 M C -1.085 175.291 176.300 0.126 0.000 1.081 43 M CA -0.995 54.377 55.300 0.121 0.000 0.919 43 M CB 2.523 35.198 32.600 0.126 0.000 1.634 43 M HN 0.239 nan 8.290 nan 0.000 0.451 44 V N 4.055 124.035 119.914 0.110 0.000 2.472 44 V HA 0.473 4.595 4.120 0.003 0.000 0.290 44 V C -0.046 176.091 176.094 0.072 0.000 1.037 44 V CA -0.610 61.740 62.300 0.084 0.000 0.908 44 V CB 1.801 33.661 31.823 0.061 0.000 0.985 44 V HN 0.691 nan 8.190 nan 0.000 0.454 45 I N 4.236 124.822 120.570 0.026 0.000 2.395 45 I HA 0.344 4.515 4.170 0.003 0.000 0.289 45 I C 0.235 176.298 176.117 -0.089 0.000 1.023 45 I CA 0.000 61.245 61.300 -0.091 0.000 1.350 45 I CB 0.821 38.677 38.000 -0.241 0.000 1.409 45 I HN 0.639 nan 8.210 nan 0.000 0.507 46 E N 5.954 126.088 120.200 -0.110 0.000 2.191 46 E HA 0.336 4.687 4.350 0.003 0.000 0.263 46 E C -1.208 175.337 176.600 -0.093 0.000 0.881 46 E CA -0.661 55.699 56.400 -0.067 0.000 0.757 46 E CB 1.775 31.458 29.700 -0.028 0.000 1.147 46 E HN 0.498 nan 8.360 nan 0.000 0.414 47 E N 3.674 123.844 120.200 -0.051 0.000 2.146 47 E HA 0.244 4.596 4.350 0.003 0.000 0.282 47 E C -0.581 176.018 176.600 -0.002 0.000 0.989 47 E CA -0.369 56.013 56.400 -0.030 0.000 0.799 47 E CB 0.920 30.636 29.700 0.027 0.000 1.088 47 E HN 0.358 nan 8.360 nan 0.000 0.397 48 K N 1.588 121.975 120.400 -0.022 0.000 2.568 48 K HA 0.392 4.714 4.320 0.003 0.000 0.273 48 K C -1.066 175.468 176.600 -0.110 0.000 0.951 48 K CA -1.096 55.168 56.287 -0.038 0.000 0.854 48 K CB 1.471 33.948 32.500 -0.039 0.000 1.424 48 K HN 0.045 nan 8.250 nan 0.000 0.427 49 K N 2.367 122.662 120.400 -0.174 0.000 2.276 49 K HA 0.363 4.685 4.320 0.003 0.000 0.283 49 K C 0.025 176.510 176.600 -0.191 0.000 1.044 49 K CA -0.444 55.671 56.287 -0.287 0.000 0.944 49 K CB 0.486 32.788 32.500 -0.330 0.000 1.012 49 K HN 0.620 nan 8.250 nan 0.000 0.472 50 I N -1.491 118.952 120.570 -0.213 0.000 2.828 50 I HA 0.452 4.624 4.170 0.003 0.000 0.302 50 I C -0.644 175.345 176.117 -0.213 0.000 1.101 50 I CA -1.386 59.811 61.300 -0.172 0.000 1.031 50 I CB 1.913 39.827 38.000 -0.143 0.000 1.231 50 I HN 0.075 nan 8.210 nan 0.000 0.427 51 V N 4.924 124.737 119.914 -0.168 0.000 2.394 51 V HA 0.300 4.422 4.120 0.003 0.000 0.282 51 V C 0.907 176.887 176.094 -0.189 0.000 1.031 51 V CA -0.358 61.836 62.300 -0.177 0.000 0.881 51 V CB 1.441 33.195 31.823 -0.115 0.000 0.982 51 V HN 0.822 nan 8.190 nan 0.000 0.451 52 I N 0.255 120.664 120.570 -0.267 0.000 4.018 52 I HA 0.442 4.613 4.170 0.003 0.000 0.337 52 I C 0.146 176.174 176.117 -0.150 0.000 1.327 52 I CA -0.071 61.076 61.300 -0.254 0.000 1.100 52 I CB 0.489 38.197 38.000 -0.485 0.000 1.025 52 I HN 0.672 nan 8.210 nan 0.000 0.396 53 D N -0.213 120.119 120.400 -0.112 0.000 2.759 53 D HA 0.107 4.749 4.640 0.003 0.000 0.321 53 D C -0.081 176.208 176.300 -0.018 0.000 1.267 53 D CA -0.185 53.801 54.000 -0.022 0.000 0.933 53 D CB 0.265 41.107 40.800 0.070 0.000 1.431 53 D HN 0.025 nan 8.370 nan 0.000 0.504 54 D N -1.132 119.272 120.400 0.006 0.000 2.349 54 D HA 0.169 4.811 4.640 0.003 0.000 0.224 54 D C 0.954 177.262 176.300 0.014 0.000 1.029 54 D CA 0.365 54.368 54.000 0.005 0.000 0.879 54 D CB -0.234 40.571 40.800 0.009 0.000 0.906 54 D HN 0.443 nan 8.370 nan 0.000 0.528 55 A N -0.243 122.594 122.820 0.029 0.000 2.465 55 A HA 0.614 4.936 4.320 0.003 0.000 0.255 55 A C 1.732 179.333 177.584 0.028 0.000 1.274 55 A CA 0.073 52.137 52.037 0.045 0.000 0.920 55 A CB -0.453 18.606 19.000 0.098 0.000 1.033 55 A HN 0.441 nan 8.150 nan 0.000 0.516 56 G N -0.269 108.526 108.800 -0.008 0.000 2.153 56 G HA2 -0.250 3.712 3.960 0.003 0.000 0.252 56 G HA3 -0.250 3.712 3.960 0.003 0.000 0.252 56 G C 0.359 175.225 174.900 -0.056 0.000 0.994 56 G CA 0.508 45.589 45.100 -0.032 0.000 0.698 56 G HN 0.614 nan 8.290 nan 0.000 0.521 57 T N 1.226 115.732 114.554 -0.080 0.000 2.902 57 T HA 0.392 4.743 4.350 0.003 0.000 0.301 57 T C 0.464 175.017 174.700 -0.245 0.000 1.012 57 T CA 0.530 62.532 62.100 -0.164 0.000 1.151 57 T CB 1.024 69.683 68.868 -0.349 0.000 0.946 57 T HN 0.482 nan 8.240 nan 0.000 0.542 58 E N 1.484 121.562 120.200 -0.204 0.000 2.202 58 E HA 0.615 4.967 4.350 0.003 0.000 0.272 58 E C -0.935 175.500 176.600 -0.276 0.000 0.951 58 E CA -0.885 55.377 56.400 -0.230 0.000 0.813 58 E CB 1.898 31.505 29.700 -0.156 0.000 1.151 58 E HN 0.236 nan 8.360 nan 0.000 0.398 59 V N 2.237 121.941 119.914 -0.350 0.000 2.709 59 V HA 0.114 4.236 4.120 0.003 0.000 0.308 59 V C -0.634 175.305 176.094 -0.259 0.000 1.062 59 V CA -0.815 61.279 62.300 -0.343 0.000 0.901 59 V CB 1.881 33.281 31.823 -0.706 0.000 1.003 59 V HN 0.703 nan 8.190 nan 0.000 0.425 60 H N 3.687 122.690 119.070 -0.111 0.000 3.109 60 H HA 0.426 4.983 4.556 0.003 0.000 0.266 60 H C 0.474 175.720 175.328 -0.138 0.000 1.334 60 H CA 0.182 56.178 56.048 -0.086 0.000 1.456 60 H CB 1.014 30.756 29.762 -0.034 0.000 1.587 60 H HN 0.807 nan 8.280 nan 0.000 0.500 61 A N 4.185 126.955 122.820 -0.084 0.000 2.386 61 A HA 0.361 4.683 4.320 0.003 0.000 0.248 61 A C 0.430 177.945 177.584 -0.115 0.000 1.082 61 A CA -0.229 51.763 52.037 -0.076 0.000 0.789 61 A CB 0.401 19.368 19.000 -0.055 0.000 1.025 61 A HN 0.727 nan 8.150 nan 0.000 0.490 62 M N 2.138 121.636 119.600 -0.170 0.000 2.018 62 M HA 0.459 4.940 4.480 0.003 0.000 0.311 62 M C -0.281 175.848 176.300 -0.286 0.000 0.928 62 M CA 0.017 55.154 55.300 -0.271 0.000 0.911 62 M CB 1.666 34.058 32.600 -0.347 0.000 1.447 62 M HN 0.730 nan 8.290 nan 0.000 0.407 63 A N 3.218 125.891 122.820 -0.245 0.000 2.291 63 A HA 0.769 5.091 4.320 0.003 0.000 0.311 63 A C -0.905 176.611 177.584 -0.113 0.000 1.224 63 A CA -0.514 51.434 52.037 -0.147 0.000 0.821 63 A CB 0.408 19.384 19.000 -0.040 0.000 1.172 63 A HN 0.665 nan 8.150 nan 0.000 0.494 64 F N 2.265 122.218 119.950 0.005 0.000 2.543 64 F HA 0.139 4.668 4.527 0.003 0.000 0.375 64 F C 1.454 177.288 175.800 0.057 0.000 1.075 64 F CA 1.221 59.246 58.000 0.040 0.000 1.225 64 F CB 0.185 39.274 39.000 0.148 0.000 1.099 64 F HN 0.842 nan 8.300 nan 0.000 0.561 65 N N 1.991 120.832 118.700 0.235 0.000 2.753 65 N HA -0.224 4.518 4.740 0.003 0.000 0.251 65 N C 0.976 176.555 175.510 0.115 0.000 1.097 65 N CA 1.382 54.528 53.050 0.160 0.000 0.786 65 N CB -1.098 37.494 38.487 0.176 0.000 1.137 65 N HN 1.133 nan 8.380 nan 0.000 0.566 66 G N -2.571 106.279 108.800 0.084 0.000 2.162 66 G HA2 -0.291 3.671 3.960 0.003 0.000 0.260 66 G HA3 -0.291 3.671 3.960 0.003 0.000 0.260 66 G C 0.133 175.066 174.900 0.055 0.000 0.976 66 G CA 1.426 46.556 45.100 0.050 0.000 0.655 66 G HN 1.397 nan 8.290 nan 0.000 0.533 67 T N -2.810 111.797 114.554 0.087 0.000 2.916 67 T HA 0.728 5.080 4.350 0.003 0.000 0.292 67 T C -0.689 174.060 174.700 0.082 0.000 1.055 67 T CA -0.537 61.611 62.100 0.080 0.000 1.009 67 T CB 3.038 71.966 68.868 0.100 0.000 1.118 67 T HN 0.829 nan 8.240 nan 0.000 0.497 68 V N 3.890 123.837 119.914 0.054 0.000 2.376 68 V HA 0.484 4.606 4.120 0.003 0.000 0.287 68 V C -2.078 174.011 176.094 -0.009 0.000 1.015 68 V CA -1.812 60.513 62.300 0.040 0.000 0.834 68 V CB 1.452 33.319 31.823 0.074 0.000 1.001 68 V HN 0.850 nan 8.190 nan 0.000 0.428 69 P HA 0.242 nan 4.420 nan 0.000 0.277 69 P C 0.327 177.693 177.300 0.111 0.000 1.271 69 P CA -0.005 63.094 63.100 -0.003 0.000 0.795 69 P CB 1.046 32.696 31.700 -0.084 0.000 1.101 70 G N 0.487 109.395 108.800 0.180 0.000 2.636 70 G HA2 0.301 4.263 3.960 0.003 0.000 0.246 70 G HA3 0.301 4.263 3.960 0.003 0.000 0.246 70 G C -2.258 172.829 174.900 0.311 0.000 1.216 70 G CA -0.991 44.293 45.100 0.306 0.000 0.854 70 G HN 0.431 nan 8.290 nan 0.000 0.572 71 P HA 0.103 nan 4.420 nan 0.000 0.272 71 P C -0.391 177.042 177.300 0.221 0.000 1.230 71 P CA -0.533 62.733 63.100 0.278 0.000 0.788 71 P CB 1.166 32.995 31.700 0.216 0.000 0.949 72 L N 2.805 124.106 121.223 0.131 0.000 2.319 72 L HA 0.262 4.604 4.340 0.003 0.000 0.280 72 L C 0.231 177.093 176.870 -0.013 0.000 1.099 72 L CA 0.239 55.014 54.840 -0.108 0.000 0.828 72 L CB -0.192 41.716 42.059 -0.251 0.000 1.150 72 L HN 0.309 nan 8.230 nan 0.000 0.442 73 M N 5.023 124.562 119.600 -0.101 0.000 2.238 73 M HA 0.470 4.951 4.480 0.003 0.000 0.350 73 M C -1.045 175.245 176.300 -0.018 0.000 1.138 73 M CA -0.637 54.523 55.300 -0.233 0.000 1.040 73 M CB 1.781 33.888 32.600 -0.821 0.000 1.639 73 M HN 0.285 nan 8.290 nan 0.000 0.451 74 V N 4.534 124.626 119.914 0.296 0.000 2.448 74 V HA 0.739 4.861 4.120 0.003 0.000 0.295 74 V C -0.268 175.950 176.094 0.206 0.000 1.025 74 V CA -0.673 61.653 62.300 0.044 0.000 0.859 74 V CB 1.669 33.260 31.823 -0.386 0.000 0.988 74 V HN 0.761 nan 8.190 nan 0.000 0.431 75 V N 1.886 121.825 119.914 0.042 0.000 3.103 75 V HA 0.738 4.860 4.120 0.003 0.000 0.311 75 V C -1.087 174.926 176.094 -0.134 0.000 1.322 75 V CA -0.906 61.430 62.300 0.059 0.000 1.063 75 V CB 2.251 34.112 31.823 0.063 0.000 1.090 75 V HN 0.821 nan 8.190 nan 0.000 0.462 76 H N -0.369 118.731 119.070 0.052 0.000 2.616 76 H HA 0.572 5.130 4.556 0.003 0.000 0.353 76 H C -0.226 175.109 175.328 0.010 0.000 1.170 76 H CA -0.286 55.788 56.048 0.044 0.000 1.212 76 H CB 1.348 31.132 29.762 0.037 0.000 1.653 76 H HN 0.907 nan 8.280 nan 0.000 0.537 77 Q N 1.281 121.167 119.800 0.143 0.000 2.283 77 Q HA -0.098 4.244 4.340 0.003 0.000 0.301 77 Q C -0.407 175.599 176.000 0.010 0.000 1.063 77 Q CA 0.608 56.451 55.803 0.066 0.000 0.952 77 Q CB 0.148 28.940 28.738 0.089 0.000 1.166 77 Q HN 0.728 nan 8.270 nan 0.000 0.381 78 D N 1.678 122.029 120.400 -0.081 0.000 3.006 78 D HA -0.165 4.476 4.640 0.003 0.000 0.205 78 D C -0.860 175.294 176.300 -0.243 0.000 1.075 78 D CA 1.112 55.008 54.000 -0.173 0.000 1.000 78 D CB -0.615 40.133 40.800 -0.087 0.000 1.097 78 D HN 0.591 nan 8.370 nan 0.000 0.426 79 D N -0.925 119.371 120.400 -0.174 0.000 2.411 79 D HA 0.347 4.989 4.640 0.003 0.000 0.251 79 D C 0.328 176.407 176.300 -0.368 0.000 1.201 79 D CA 0.086 54.012 54.000 -0.122 0.000 0.996 79 D CB 0.362 41.152 40.800 -0.017 0.000 1.101 79 D HN -0.010 nan 8.370 nan 0.000 0.504 80 Y N -0.107 120.090 120.300 -0.172 0.000 2.409 80 Y HA 0.434 4.986 4.550 0.003 0.000 0.339 80 Y C 0.048 175.724 175.900 -0.373 0.000 1.033 80 Y CA -0.843 57.081 58.100 -0.293 0.000 1.094 80 Y CB 1.401 39.736 38.460 -0.209 0.000 1.210 80 Y HN 0.092 nan 8.280 nan 0.000 0.456 81 L N 3.125 124.006 121.223 -0.571 0.000 2.287 81 L HA 0.501 4.843 4.340 0.003 0.000 0.287 81 L C -0.726 175.917 176.870 -0.377 0.000 1.022 81 L CA -0.419 54.118 54.840 -0.505 0.000 0.814 81 L CB 1.065 42.577 42.059 -0.911 0.000 1.217 81 L HN 0.736 nan 8.230 nan 0.000 0.420 82 E N 5.882 126.008 120.200 -0.123 0.000 2.186 82 E HA 0.290 4.642 4.350 0.003 0.000 0.255 82 E C -1.644 174.977 176.600 0.034 0.000 0.881 82 E CA -0.555 55.811 56.400 -0.057 0.000 0.752 82 E CB 1.367 31.030 29.700 -0.061 0.000 1.176 82 E HN 0.563 nan 8.360 nan 0.000 0.421 83 L N 4.385 125.652 121.223 0.073 0.000 2.282 83 L HA 0.456 4.798 4.340 0.003 0.000 0.288 83 L C -0.760 176.176 176.870 0.111 0.000 1.033 83 L CA -0.264 54.659 54.840 0.139 0.000 0.807 83 L CB 1.700 43.883 42.059 0.206 0.000 1.209 83 L HN 0.548 nan 8.230 nan 0.000 0.423 84 T N 6.048 120.661 114.554 0.099 0.000 2.733 84 T HA 0.363 4.715 4.350 0.003 0.000 0.294 84 T C -0.348 174.409 174.700 0.095 0.000 0.956 84 T CA -0.231 61.917 62.100 0.080 0.000 0.987 84 T CB 0.977 69.879 68.868 0.058 0.000 0.920 84 T HN 0.344 nan 8.240 nan 0.000 0.470 85 L N 5.819 127.104 121.223 0.102 0.000 2.313 85 L HA 0.673 5.015 4.340 0.003 0.000 0.283 85 L C -1.103 175.832 176.870 0.107 0.000 1.013 85 L CA -0.496 54.416 54.840 0.120 0.000 0.816 85 L CB 0.779 42.925 42.059 0.145 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.565 125.197 120.570 0.104 0.000 2.433 86 I HA 0.401 4.573 4.170 0.003 0.000 0.292 86 I C -0.586 175.581 176.117 0.083 0.000 1.001 86 I CA -0.568 60.783 61.300 0.084 0.000 1.119 86 I CB 1.798 39.839 38.000 0.069 0.000 1.289 86 I HN 0.545 nan 8.210 nan 0.000 0.438 87 N N 8.022 126.774 118.700 0.086 0.000 2.626 87 N HA 0.435 5.177 4.740 0.003 0.000 0.242 87 N C -2.776 172.781 175.510 0.079 0.000 1.005 87 N CA -2.199 50.909 53.050 0.096 0.000 0.905 87 N CB 1.314 39.889 38.487 0.146 0.000 1.128 87 N HN 0.121 nan 8.380 nan 0.000 0.512 88 P HA 0.027 nan 4.420 nan 0.000 0.268 88 P C 0.559 177.892 177.300 0.054 0.000 1.208 88 P CA 0.069 63.200 63.100 0.051 0.000 0.777 88 P CB 0.529 32.254 31.700 0.042 0.000 0.875 89 E N 0.392 120.619 120.200 0.044 0.000 2.333 89 E HA -0.172 4.180 4.350 0.003 0.000 0.198 89 E C 0.833 177.458 176.600 0.041 0.000 1.007 89 E CA 1.493 57.917 56.400 0.041 0.000 0.845 89 E CB -0.924 28.796 29.700 0.033 0.000 0.766 89 E HN 0.478 nan 8.360 nan 0.000 0.507 90 T N -1.492 113.086 114.554 0.041 0.000 3.072 90 T HA -0.006 4.346 4.350 0.003 0.000 0.266 90 T C 0.794 175.523 174.700 0.048 0.000 1.127 90 T CA 0.007 62.130 62.100 0.040 0.000 1.107 90 T CB -0.199 68.689 68.868 0.034 0.000 0.910 90 T HN -0.025 nan 8.240 nan 0.000 0.513 91 N N 1.988 120.724 118.700 0.060 0.000 2.408 91 N HA 0.281 5.022 4.740 0.003 0.000 0.260 91 N C 1.365 176.918 175.510 0.071 0.000 1.242 91 N CA 0.444 53.542 53.050 0.080 0.000 0.959 91 N CB 1.435 39.997 38.487 0.124 0.000 1.201 91 N HN 0.457 nan 8.380 nan 0.000 0.511 92 T N -2.850 111.747 114.554 0.072 0.000 2.985 92 T HA 0.347 4.699 4.350 0.003 0.000 0.254 92 T C 0.582 175.300 174.700 0.030 0.000 1.021 92 T CA 0.073 62.202 62.100 0.048 0.000 0.957 92 T CB -0.018 68.878 68.868 0.046 0.000 1.047 92 T HN 0.225 nan 8.240 nan 0.000 0.511 93 L N 1.570 122.797 121.223 0.007 0.000 2.319 93 L HA 0.630 4.972 4.340 0.003 0.000 0.267 93 L C 0.117 176.842 176.870 -0.242 0.000 1.011 93 L CA -1.416 53.361 54.840 -0.105 0.000 0.818 93 L CB 1.974 43.922 42.059 -0.186 0.000 1.316 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 M N 1.972 121.451 119.600 -0.200 0.000 2.242 94 M HA 0.311 4.793 4.480 0.003 0.000 0.344 94 M C -1.036 175.043 176.300 -0.368 0.000 1.140 94 M CA 0.437 55.636 55.300 -0.168 0.000 1.160 94 M CB 0.322 32.877 32.600 -0.075 0.000 1.491 94 M HN 0.556 nan 8.290 nan 0.000 0.459 95 H N 2.511 121.606 119.070 0.041 0.000 2.949 95 H HA 0.605 5.163 4.556 0.003 0.000 0.356 95 H C -0.907 174.433 175.328 0.021 0.000 1.212 95 H CA -0.630 55.426 56.048 0.013 0.000 1.136 95 H CB 1.942 31.720 29.762 0.026 0.000 1.869 95 H HN 0.812 nan 8.280 nan 0.000 0.556 96 N N 0.317 119.126 118.700 0.182 0.000 3.449 96 N HA 0.373 5.114 4.740 0.003 0.000 0.312 96 N C -1.482 174.152 175.510 0.207 0.000 1.582 96 N CA -0.663 52.478 53.050 0.151 0.000 0.850 96 N CB 1.925 40.457 38.487 0.076 0.000 1.822 96 N HN 0.634 nan 8.380 nan 0.000 0.577 97 I N -0.664 119.974 120.570 0.114 0.000 2.722 97 I HA 0.361 4.533 4.170 0.003 0.000 0.292 97 I C -1.975 174.068 176.117 -0.122 0.000 1.267 97 I CA -0.470 60.834 61.300 0.006 0.000 1.036 97 I CB 2.001 39.899 38.000 -0.171 0.000 1.281 97 I HN 0.621 nan 8.210 nan 0.000 0.423 98 D N 6.983 127.223 120.400 -0.267 0.000 2.425 98 D HA 0.349 4.990 4.640 0.003 0.000 0.240 98 D C -1.636 174.476 176.300 -0.313 0.000 1.080 98 D CA -0.042 53.808 54.000 -0.250 0.000 0.836 98 D CB 0.919 41.500 40.800 -0.365 0.000 1.125 98 D HN 0.232 nan 8.370 nan 0.000 0.525 99 F N 2.938 122.757 119.950 -0.217 0.000 2.391 99 F HA 0.263 4.792 4.527 0.003 0.000 0.359 99 F C 1.841 177.545 175.800 -0.161 0.000 1.122 99 F CA -0.518 57.333 58.000 -0.247 0.000 1.120 99 F CB 1.178 39.828 39.000 -0.584 0.000 1.142 99 F HN 0.524 nan 8.300 nan 0.000 0.483 100 H N 1.972 121.059 119.070 0.028 0.000 2.518 100 H HA -0.098 4.459 4.556 0.003 0.000 0.289 100 H C 1.868 177.112 175.328 -0.141 0.000 1.051 100 H CA 0.573 56.653 56.048 0.053 0.000 1.280 100 H CB 0.471 30.379 29.762 0.243 0.000 1.380 100 H HN 0.752 nan 8.280 nan 0.000 0.566 101 A N 1.038 123.658 122.820 -0.334 0.000 2.119 101 A HA 0.262 4.584 4.320 0.003 0.000 0.216 101 A C 1.408 178.583 177.584 -0.681 0.000 1.152 101 A CA 0.489 51.873 52.037 -1.089 0.000 0.708 101 A CB -0.015 18.437 19.000 -0.913 0.000 0.805 101 A HN 0.310 nan 8.150 nan 0.000 0.460 102 A N -0.653 121.736 122.820 -0.718 0.000 2.279 102 A HA 0.595 4.917 4.320 0.003 0.000 0.303 102 A C 0.013 177.407 177.584 -0.316 0.000 1.108 102 A CA -0.106 51.476 52.037 -0.758 0.000 0.830 102 A CB 0.331 18.571 19.000 -1.266 0.000 1.106 102 A HN 0.165 nan 8.150 nan 0.000 0.493 103 T N 0.734 115.179 114.554 -0.181 0.000 2.791 103 T HA 0.675 5.027 4.350 0.003 0.000 0.288 103 T C 0.081 174.752 174.700 -0.049 0.000 0.999 103 T CA 0.564 62.613 62.100 -0.085 0.000 0.952 103 T CB 0.901 69.745 68.868 -0.040 0.000 0.938 103 T HN 2.149 nan 8.240 nan 0.000 0.444 104 G N 1.922 110.697 108.800 -0.041 0.000 2.539 104 G HA2 0.422 4.384 3.960 0.003 0.000 0.686 104 G HA3 0.422 4.384 3.960 0.003 0.000 0.686 104 G C 0.128 175.020 174.900 -0.014 0.000 1.258 104 G CA -0.333 44.758 45.100 -0.016 0.000 0.846 104 G HN 1.731 nan 8.290 nan 0.000 0.647 105 A N -0.179 122.641 122.820 0.001 0.000 2.511 105 A HA 0.109 4.431 4.320 0.003 0.000 0.297 105 A C 1.433 179.020 177.584 0.005 0.000 1.476 105 A CA 1.678 53.720 52.037 0.008 0.000 0.757 105 A CB -1.897 17.114 19.000 0.018 0.000 1.072 105 A HN 2.543 nan 8.150 nan 0.000 0.413 106 L N -3.483 117.740 121.223 0.000 0.000 3.660 106 L HA -0.266 4.075 4.340 0.003 0.000 0.440 106 L C 1.595 178.460 176.870 -0.008 0.000 1.262 106 L CA 0.746 55.587 54.840 0.003 0.000 0.837 106 L CB -2.133 39.936 42.059 0.017 0.000 1.689 106 L HN 2.333 nan 8.230 nan 0.000 0.890 107 G N -1.479 107.303 108.800 -0.030 0.000 2.175 107 G HA2 0.001 3.963 3.960 0.003 0.000 0.265 107 G HA3 0.001 3.963 3.960 0.003 0.000 0.265 107 G C 1.164 176.045 174.900 -0.031 0.000 0.979 107 G CA 0.801 45.867 45.100 -0.056 0.000 0.663 107 G HN 1.932 nan 8.290 nan 0.000 0.533 108 G N -1.969 106.831 108.800 0.000 0.000 2.231 108 G HA2 0.130 4.092 3.960 0.003 0.000 0.206 108 G HA3 0.130 4.092 3.960 0.003 0.000 0.206 108 G C 1.901 176.831 174.900 0.051 0.000 0.996 108 G CA 1.046 46.178 45.100 0.054 0.000 0.645 108 G HN 1.816 nan 8.290 nan 0.000 0.498 109 G N 0.867 109.680 108.800 0.021 0.000 2.422 109 G HA2 0.198 4.160 3.960 0.003 0.000 0.218 109 G HA3 0.198 4.160 3.960 0.003 0.000 0.218 109 G C 1.711 176.630 174.900 0.030 0.000 1.146 109 G CA 1.772 46.884 45.100 0.021 0.000 0.769 109 G HN 1.477 nan 8.290 nan 0.000 0.547 110 G N 0.130 108.946 108.800 0.027 0.000 2.598 110 G HA2 0.098 4.060 3.960 0.003 0.000 0.215 110 G HA3 0.098 4.060 3.960 0.003 0.000 0.215 110 G C 1.406 176.325 174.900 0.033 0.000 1.131 110 G CA 0.266 45.382 45.100 0.027 0.000 0.785 110 G HN 0.450 nan 8.290 nan 0.000 0.539 111 L N 0.518 121.767 121.223 0.043 0.000 2.766 111 L HA 0.201 4.542 4.340 0.003 0.000 0.242 111 L C 1.665 178.571 176.870 0.059 0.000 1.136 111 L CA 0.726 55.595 54.840 0.048 0.000 0.933 111 L CB 0.582 42.674 42.059 0.054 0.000 1.241 111 L HN 0.216 nan 8.230 nan 0.000 0.522 112 T N -4.839 109.754 114.554 0.065 0.000 3.200 112 T HA 0.208 4.560 4.350 0.003 0.000 0.284 112 T C 0.347 175.093 174.700 0.077 0.000 1.009 112 T CA -0.417 61.731 62.100 0.080 0.000 0.907 112 T CB -0.076 68.854 68.868 0.103 0.000 1.120 112 T HN 0.085 nan 8.240 nan 0.000 0.534 113 E N 2.698 122.932 120.200 0.056 0.000 2.238 113 E HA 0.293 4.645 4.350 0.003 0.000 0.264 113 E C -0.018 176.613 176.600 0.052 0.000 1.136 113 E CA -0.146 56.282 56.400 0.046 0.000 0.929 113 E CB 0.188 29.903 29.700 0.025 0.000 1.010 113 E HN 0.705 nan 8.360 nan 0.000 0.440 114 I N 0.585 121.198 120.570 0.071 0.000 2.406 114 I HA 0.384 4.556 4.170 0.003 0.000 0.290 114 I C -0.313 175.845 176.117 0.068 0.000 0.999 114 I CA -1.022 60.322 61.300 0.072 0.000 1.124 114 I CB 1.443 39.499 38.000 0.093 0.000 1.289 114 I HN 0.160 nan 8.210 nan 0.000 0.441 115 N N 5.799 124.528 118.700 0.048 0.000 2.408 115 N HA 0.379 5.121 4.740 0.003 0.000 0.260 115 N C -2.622 172.923 175.510 0.058 0.000 1.242 115 N CA -1.245 51.828 53.050 0.039 0.000 0.959 115 N CB 0.359 38.861 38.487 0.025 0.000 1.201 115 N HN 0.445 nan 8.380 nan 0.000 0.511 116 P HA 0.048 nan 4.420 nan 0.000 0.264 116 P C 0.461 177.791 177.300 0.051 0.000 1.193 116 P CA 0.963 64.103 63.100 0.066 0.000 0.763 116 P CB 0.492 32.225 31.700 0.057 0.000 0.810 117 G N 1.656 110.488 108.800 0.052 0.000 2.176 117 G HA2 -0.181 3.781 3.960 0.003 0.000 0.232 117 G HA3 -0.181 3.781 3.960 0.003 0.000 0.232 117 G C -0.065 174.860 174.900 0.042 0.000 0.986 117 G CA -0.347 44.778 45.100 0.042 0.000 0.643 117 G HN 0.533 nan 8.290 nan 0.000 0.522 118 E N -0.121 120.110 120.200 0.051 0.000 2.320 118 E HA 0.664 5.016 4.350 0.003 0.000 0.264 118 E C -0.086 176.550 176.600 0.060 0.000 0.923 118 E CA -0.856 55.575 56.400 0.050 0.000 0.796 118 E CB 1.774 31.503 29.700 0.049 0.000 1.262 118 E HN 0.461 nan 8.360 nan 0.000 0.428 119 K N -0.430 120.003 120.400 0.056 0.000 2.509 119 K HA 0.717 5.039 4.320 0.003 0.000 0.266 119 K C -1.098 175.539 176.600 0.061 0.000 0.987 119 K CA -0.725 55.599 56.287 0.063 0.000 0.868 119 K CB 2.455 34.988 32.500 0.055 0.000 1.421 119 K HN 0.412 nan 8.250 nan 0.000 0.444 120 T N 0.453 115.049 114.554 0.069 0.000 2.853 120 T HA 0.550 4.902 4.350 0.003 0.000 0.311 120 T C -1.713 173.029 174.700 0.070 0.000 1.307 120 T CA -0.820 61.319 62.100 0.066 0.000 1.019 120 T CB 1.029 69.942 68.868 0.075 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.705 124.312 120.570 0.061 0.000 2.439 121 I HA 0.501 4.673 4.170 0.003 0.000 0.285 121 I C -1.145 175.012 176.117 0.067 0.000 1.021 121 I CA -0.924 60.412 61.300 0.060 0.000 1.091 121 I CB 1.836 39.857 38.000 0.035 0.000 1.242 121 I HN 0.422 nan 8.210 nan 0.000 0.439 122 L N 7.430 128.709 121.223 0.093 0.000 2.329 122 L HA 0.626 4.968 4.340 0.003 0.000 0.279 122 L C -0.582 176.342 176.870 0.089 0.000 1.014 122 L CA -0.150 54.757 54.840 0.112 0.000 0.814 122 L CB 1.542 43.708 42.059 0.178 0.000 1.257 122 L HN 0.601 nan 8.230 nan 0.000 0.424 123 R N 4.437 124.986 120.500 0.082 0.000 2.621 123 R HA 0.683 5.025 4.340 0.003 0.000 0.292 123 R C -1.884 174.496 176.300 0.132 0.000 0.969 123 R CA -0.574 55.546 56.100 0.034 0.000 0.887 123 R CB 1.380 31.681 30.300 0.002 0.000 1.180 123 R HN 0.678 nan 8.270 nan 0.000 0.450 124 F N 0.571 120.501 119.950 -0.034 0.000 2.613 124 F HA 0.479 5.008 4.527 0.003 0.000 0.310 124 F C -1.341 174.420 175.800 -0.066 0.000 1.085 124 F CA -1.225 56.745 58.000 -0.049 0.000 0.945 124 F CB 1.329 40.230 39.000 -0.165 0.000 1.298 124 F HN 0.312 nan 8.300 nan 0.000 0.455 125 K N 2.370 122.776 120.400 0.010 0.000 2.276 125 K HA 0.669 4.991 4.320 0.003 0.000 0.285 125 K C -0.306 176.189 176.600 -0.175 0.000 1.062 125 K CA -0.454 55.587 56.287 -0.410 0.000 0.918 125 K CB 1.168 33.415 32.500 -0.421 0.000 1.055 125 K HN 0.937 nan 8.250 nan 0.000 0.477 126 A N 4.081 126.715 122.820 -0.309 0.000 2.990 126 A HA 0.061 4.382 4.320 0.003 0.000 0.282 126 A C 1.078 178.605 177.584 -0.095 0.000 1.688 126 A CA -0.261 51.710 52.037 -0.110 0.000 1.391 126 A CB -0.683 18.225 19.000 -0.154 0.000 1.112 126 A HN 0.935 nan 8.150 nan 0.000 0.588 127 T N -1.256 113.258 114.554 -0.066 0.000 3.035 127 T HA 0.061 4.413 4.350 0.003 0.000 0.268 127 T C 0.649 175.356 174.700 0.012 0.000 1.109 127 T CA 0.923 62.998 62.100 -0.042 0.000 1.119 127 T CB -0.185 68.664 68.868 -0.032 0.000 0.900 127 T HN 0.516 nan 8.240 nan 0.000 0.503 128 K N 2.563 122.982 120.400 0.031 0.000 2.345 128 K HA 0.448 4.770 4.320 0.003 0.000 0.255 128 K C -3.015 173.735 176.600 0.249 0.000 0.934 128 K CA -2.487 53.885 56.287 0.141 0.000 0.801 128 K CB 2.215 34.839 32.500 0.207 0.000 1.137 128 K HN 0.086 nan 8.250 nan 0.000 0.424 129 P HA 0.298 nan 4.420 nan 0.000 0.285 129 P C -0.258 177.095 177.300 0.089 0.000 1.259 129 P CA 0.012 63.275 63.100 0.271 0.000 0.794 129 P CB 1.537 33.410 31.700 0.288 0.000 0.940 130 G N 1.135 109.866 108.800 -0.115 0.000 2.359 130 G HA2 0.318 4.280 3.960 0.003 0.000 0.293 130 G HA3 0.318 4.280 3.960 0.003 0.000 0.293 130 G C -1.140 173.389 174.900 -0.618 0.000 1.300 130 G CA -0.378 44.065 45.100 -1.095 0.000 0.888 130 G HN 0.490 nan 8.290 nan 0.000 0.541 131 V N -2.046 117.403 119.914 -0.775 0.000 2.539 131 V HA 0.932 5.054 4.120 0.003 0.000 0.292 131 V C -0.496 175.346 176.094 -0.420 0.000 1.045 131 V CA -0.930 61.185 62.300 -0.309 0.000 0.945 131 V CB 0.966 32.666 31.823 -0.205 0.000 0.993 131 V HN 0.789 nan 8.190 nan 0.000 0.464 132 F N 1.361 121.276 119.950 -0.058 0.000 2.591 132 F HA 0.642 5.170 4.527 0.003 0.000 0.309 132 F C 0.027 175.820 175.800 -0.012 0.000 1.098 132 F CA -0.995 57.014 58.000 0.014 0.000 0.937 132 F CB 2.256 41.304 39.000 0.081 0.000 1.250 132 F HN 0.414 nan 8.300 nan 0.000 0.447 133 V N 2.544 122.537 119.914 0.133 0.000 2.775 133 V HA 0.165 4.287 4.120 0.003 0.000 0.299 133 V C -0.810 175.178 176.094 -0.177 0.000 1.062 133 V CA -0.239 61.990 62.300 -0.119 0.000 1.063 133 V CB 0.912 32.584 31.823 -0.253 0.000 0.994 133 V HN 0.637 nan 8.190 nan 0.000 0.483 134 Y N 2.510 122.663 120.300 -0.244 0.000 2.499 134 Y HA 0.874 5.426 4.550 0.003 0.000 0.347 134 Y C -0.589 175.167 175.900 -0.239 0.000 0.987 134 Y CA -1.415 56.428 58.100 -0.429 0.000 1.044 134 Y CB 1.438 39.441 38.460 -0.761 0.000 1.245 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.076 119.136 119.070 -0.017 0.000 3.037 135 H HA 0.492 5.050 4.556 0.003 0.000 0.336 135 H C -1.491 173.996 175.328 0.265 0.000 1.323 135 H CA -1.495 54.651 56.048 0.163 0.000 1.159 135 H CB 0.734 30.517 29.762 0.034 0.000 1.882 135 H HN 1.141 nan 8.280 nan 0.000 0.535 136 C N 1.971 121.564 119.300 0.488 0.000 2.652 136 C HA 0.772 5.234 4.460 0.003 0.000 0.412 136 C C 0.710 175.875 174.990 0.291 0.000 1.294 136 C CA 0.679 59.889 59.018 0.320 0.000 2.127 136 C CB -0.981 26.884 27.740 0.208 0.000 2.691 136 C HN 1.028 nan 8.230 nan 0.000 0.615 137 A N 6.203 129.102 122.820 0.131 0.000 3.277 137 A HA 0.517 4.839 4.320 0.003 0.000 0.281 137 A C -2.961 174.630 177.584 0.011 0.000 1.179 137 A CA -0.662 51.450 52.037 0.126 0.000 0.879 137 A CB 0.212 19.323 19.000 0.185 0.000 1.374 137 A HN 0.712 nan 8.150 nan 0.000 0.590 138 P HA 0.375 nan 4.420 nan 0.000 0.276 138 P C -2.687 174.594 177.300 -0.032 0.000 1.243 138 P CA -1.124 61.903 63.100 -0.123 0.000 0.768 138 P CB 0.274 31.786 31.700 -0.313 0.000 0.856 139 P HA -0.016 nan 4.420 nan 0.000 0.260 139 P C 1.134 178.451 177.300 0.027 0.000 1.172 139 P CA 1.595 64.707 63.100 0.020 0.000 0.760 139 P CB -0.031 31.678 31.700 0.014 0.000 0.773 140 G N 2.997 111.826 108.800 0.049 0.000 2.217 140 G HA2 -0.306 3.656 3.960 0.003 0.000 0.246 140 G HA3 -0.306 3.656 3.960 0.003 0.000 0.246 140 G C 0.460 175.429 174.900 0.114 0.000 0.990 140 G CA 0.242 45.378 45.100 0.059 0.000 0.627 140 G HN 0.526 nan 8.290 nan 0.000 0.522 141 M N 0.691 120.382 119.600 0.152 0.000 3.017 141 M HA 0.294 4.776 4.480 0.003 0.000 0.423 141 M C 1.632 178.124 176.300 0.321 0.000 1.395 141 M CA -0.196 55.297 55.300 0.320 0.000 0.816 141 M CB 1.264 34.124 32.600 0.434 0.000 1.440 141 M HN 0.029 nan 8.290 nan 0.000 0.506 142 V N 1.716 121.748 119.914 0.196 0.000 2.237 142 V HA -0.152 3.970 4.120 0.003 0.000 0.245 142 V C -0.509 175.706 176.094 0.201 0.000 1.046 142 V CA 2.057 64.463 62.300 0.176 0.000 1.007 142 V CB -1.578 30.330 31.823 0.142 0.000 0.638 142 V HN 0.361 nan 8.190 nan 0.000 0.445 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 1.458 178.879 177.300 0.201 0.000 1.149 143 P CA 1.715 64.883 63.100 0.113 0.000 0.817 143 P CB -0.193 31.527 31.700 0.033 0.000 0.785 144 W N 1.326 122.673 121.300 0.077 0.000 2.338 144 W HA -0.174 4.488 4.660 0.003 0.000 0.304 144 W C 2.477 179.075 176.519 0.131 0.000 1.212 144 W CA 1.630 59.019 57.345 0.072 0.000 1.264 144 W CB -1.310 28.237 29.460 0.144 0.000 1.142 144 W HN 0.091 nan 8.180 nan 0.000 0.512 145 H N -1.323 117.776 119.070 0.049 0.000 2.357 145 H HA -0.133 4.425 4.556 0.003 0.000 0.301 145 H C 2.195 177.485 175.328 -0.064 0.000 1.082 145 H CA 2.030 58.005 56.048 -0.121 0.000 1.342 145 H CB -0.445 29.323 29.762 0.009 0.000 1.389 145 H HN 0.002 nan 8.280 nan 0.000 0.511 146 V N 1.311 121.307 119.914 0.137 0.000 2.295 146 V HA -0.199 3.923 4.120 0.003 0.000 0.246 146 V C 2.704 178.804 176.094 0.009 0.000 1.049 146 V CA 1.726 64.057 62.300 0.053 0.000 1.024 146 V CB -0.525 31.282 31.823 -0.026 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.813 117.128 119.914 0.046 0.000 3.510 147 V HA 0.104 4.226 4.120 0.003 0.000 0.270 147 V C 1.568 177.752 176.094 0.149 0.000 1.201 147 V CA 1.397 63.754 62.300 0.095 0.000 1.166 147 V CB -0.149 31.815 31.823 0.234 0.000 0.825 147 V HN 0.412 nan 8.190 nan 0.000 0.484 148 S N 0.822 116.544 115.700 0.037 0.000 2.597 148 S HA 0.497 4.969 4.470 0.003 0.000 0.224 148 S C 1.562 176.218 174.600 0.094 0.000 0.955 148 S CA 0.616 58.841 58.200 0.042 0.000 0.933 148 S CB 0.239 63.248 63.200 -0.318 0.000 0.788 148 S HN 1.309 nan 8.310 nan 0.000 0.488 149 G N 1.611 110.436 108.800 0.040 0.000 2.157 149 G HA2 -0.257 3.705 3.960 0.003 0.000 0.239 149 G HA3 -0.257 3.705 3.960 0.003 0.000 0.239 149 G C 0.193 175.080 174.900 -0.022 0.000 0.982 149 G CA 0.024 45.124 45.100 0.000 0.000 0.650 149 G HN 0.491 nan 8.290 nan 0.000 0.527 150 M N 1.706 121.277 119.600 -0.047 0.000 3.422 150 M HA 0.429 4.911 4.480 0.003 0.000 0.248 150 M C 0.265 176.685 176.300 0.199 0.000 1.433 150 M CA 0.180 55.430 55.300 -0.084 0.000 1.592 150 M CB -0.608 31.849 32.600 -0.238 0.000 1.078 150 M HN 0.590 nan 8.290 nan 0.000 0.578 151 N N 0.410 119.252 118.700 0.236 0.000 2.859 151 N HA 0.861 5.603 4.740 0.003 0.000 0.250 151 N C -0.856 174.546 175.510 -0.180 0.000 1.341 151 N CA -0.846 52.264 53.050 0.101 0.000 0.881 151 N CB 1.226 39.724 38.487 0.018 0.000 1.516 151 N HN 0.221 nan 8.380 nan 0.000 0.503 152 G N -0.813 107.512 108.800 -0.791 0.000 2.677 152 G HA2 0.904 4.866 3.960 0.003 0.000 0.283 152 G HA3 0.904 4.866 3.960 0.003 0.000 0.283 152 G C -1.785 172.580 174.900 -0.891 0.000 1.221 152 G CA -0.236 44.374 45.100 -0.816 0.000 0.851 152 G HN 1.149 nan 8.290 nan 0.000 0.504 153 A N -1.005 121.397 122.820 -0.697 0.000 2.610 153 A HA 0.822 5.144 4.320 0.003 0.000 0.291 153 A C -1.073 176.483 177.584 -0.047 0.000 1.086 153 A CA -0.107 51.737 52.037 -0.322 0.000 0.677 153 A CB 1.149 19.912 19.000 -0.396 0.000 1.278 153 A HN 1.936 nan 8.150 nan 0.000 0.414 154 I N -1.890 118.737 120.570 0.095 0.000 3.002 154 I HA 0.868 5.040 4.170 0.003 0.000 0.310 154 I C -0.735 175.415 176.117 0.054 0.000 1.087 154 I CA -1.159 60.190 61.300 0.081 0.000 1.017 154 I CB 2.286 40.401 38.000 0.192 0.000 1.226 154 I HN 0.798 nan 8.210 nan 0.000 0.443 155 M N 4.460 124.063 119.600 0.006 0.000 2.253 155 M HA 0.572 5.054 4.480 0.003 0.000 0.314 155 M C -1.944 174.396 176.300 0.067 0.000 1.019 155 M CA -0.663 54.659 55.300 0.036 0.000 0.932 155 M CB 1.885 34.460 32.600 -0.042 0.000 1.606 155 M HN 0.534 nan 8.290 nan 0.000 0.430 156 V N 6.785 126.801 119.914 0.169 0.000 2.293 156 V HA 0.349 4.471 4.120 0.003 0.000 0.275 156 V C -0.084 176.129 176.094 0.198 0.000 1.021 156 V CA -0.572 61.807 62.300 0.133 0.000 0.815 156 V CB 0.838 32.769 31.823 0.181 0.000 1.025 156 V HN 0.834 nan 8.190 nan 0.000 0.448 157 L N 7.048 128.275 121.223 0.006 0.000 2.417 157 L HA 0.367 4.709 4.340 0.003 0.000 0.268 157 L C -2.118 174.807 176.870 0.092 0.000 1.158 157 L CA -1.579 53.252 54.840 -0.015 0.000 0.819 157 L CB 1.134 43.029 42.059 -0.272 0.000 1.112 157 L HN 0.364 nan 8.230 nan 0.000 0.458 158 P HA 0.110 nan 4.420 nan 0.000 0.271 158 P C -0.008 177.415 177.300 0.206 0.000 1.218 158 P CA -0.245 62.934 63.100 0.133 0.000 0.780 158 P CB 0.524 32.271 31.700 0.079 0.000 0.901 159 R N 2.154 122.756 120.500 0.170 0.000 2.159 159 R HA -0.149 4.193 4.340 0.003 0.000 0.237 159 R C 1.431 177.766 176.300 0.059 0.000 1.131 159 R CA 1.253 57.421 56.100 0.113 0.000 0.982 159 R CB -0.249 30.071 30.300 0.033 0.000 0.868 159 R HN 0.641 nan 8.270 nan 0.000 0.453 160 E N 0.744 120.996 120.200 0.087 0.000 2.437 160 E HA 0.102 4.453 4.350 0.003 0.000 0.189 160 E C 0.605 177.271 176.600 0.109 0.000 1.054 160 E CA 0.588 57.050 56.400 0.103 0.000 0.874 160 E CB 0.157 29.944 29.700 0.145 0.000 1.011 160 E HN 0.267 nan 8.360 nan 0.000 0.474 161 G N 1.059 109.892 108.800 0.055 0.000 2.760 161 G HA2 -0.240 3.722 3.960 0.003 0.000 0.246 161 G HA3 -0.240 3.722 3.960 0.003 0.000 0.246 161 G C -0.489 174.291 174.900 -0.200 0.000 1.359 161 G CA -0.239 44.811 45.100 -0.082 0.000 0.861 161 G HN 0.217 nan 8.290 nan 0.000 0.541 162 L N 0.310 121.311 121.223 -0.371 0.000 2.418 162 L HA 0.717 5.059 4.340 0.003 0.000 0.265 162 L C 0.591 177.130 176.870 -0.551 0.000 1.143 162 L CA -0.607 53.971 54.840 -0.438 0.000 0.809 162 L CB 1.241 43.021 42.059 -0.464 0.000 1.124 162 L HN 0.717 nan 8.230 nan 0.000 0.456 163 H N -1.426 117.588 119.070 -0.094 0.000 2.980 163 H HA 0.288 4.846 4.556 0.003 0.000 0.367 163 H C -0.974 174.326 175.328 -0.046 0.000 1.206 163 H CA -0.947 55.050 56.048 -0.085 0.000 1.126 163 H CB 1.440 31.172 29.762 -0.050 0.000 1.838 163 H HN 0.633 nan 8.280 nan 0.000 0.552 164 D N -0.018 120.337 120.400 -0.075 0.000 2.440 164 D HA 0.126 4.768 4.640 0.003 0.000 0.269 164 D C 1.574 177.881 176.300 0.011 0.000 1.249 164 D CA -0.270 53.630 54.000 -0.167 0.000 1.055 164 D CB 0.040 40.651 40.800 -0.315 0.000 1.104 164 D HN 0.655 nan 8.370 nan 0.000 0.561 165 G N -1.220 107.589 108.800 0.015 0.000 2.509 165 G HA2 -0.208 3.754 3.960 0.003 0.000 0.218 165 G HA3 -0.208 3.754 3.960 0.003 0.000 0.218 165 G C 0.959 175.875 174.900 0.027 0.000 1.124 165 G CA 0.386 45.507 45.100 0.034 0.000 0.776 165 G HN 0.470 nan 8.290 nan 0.000 0.547 166 K N -0.493 119.919 120.400 0.020 0.000 2.372 166 K HA 0.387 4.709 4.320 0.003 0.000 0.200 166 K C 1.416 178.020 176.600 0.008 0.000 1.022 166 K CA 0.392 56.686 56.287 0.012 0.000 1.125 166 K CB 0.771 33.278 32.500 0.011 0.000 0.855 166 K HN 0.181 nan 8.250 nan 0.000 0.524 167 G N 1.268 110.079 108.800 0.019 0.000 2.157 167 G HA2 -0.242 3.720 3.960 0.003 0.000 0.248 167 G HA3 -0.242 3.720 3.960 0.003 0.000 0.248 167 G C -0.222 174.737 174.900 0.099 0.000 0.979 167 G CA -0.213 44.890 45.100 0.005 0.000 0.650 167 G HN 0.066 nan 8.290 nan 0.000 0.529 168 K N 0.877 121.318 120.400 0.069 0.000 2.270 168 K HA 0.648 4.970 4.320 0.003 0.000 0.276 168 K C 0.837 177.444 176.600 0.012 0.000 1.023 168 K CA 0.327 56.641 56.287 0.044 0.000 0.955 168 K CB 1.244 33.727 32.500 -0.028 0.000 0.975 168 K HN 0.684 nan 8.250 nan 0.000 0.471 169 A N 3.620 126.414 122.820 -0.043 0.000 2.462 169 A HA 0.282 4.604 4.320 0.003 0.000 0.243 169 A C -0.138 177.237 177.584 -0.349 0.000 1.076 169 A CA -0.111 51.728 52.037 -0.329 0.000 0.773 169 A CB -0.025 18.824 19.000 -0.252 0.000 1.010 169 A HN 0.638 nan 8.150 nan 0.000 0.493 170 L N 2.696 123.645 121.223 -0.456 0.000 2.345 170 L HA 0.352 4.694 4.340 0.003 0.000 0.274 170 L C -0.437 176.310 176.870 -0.205 0.000 0.999 170 L CA -0.185 54.350 54.840 -0.508 0.000 0.849 170 L CB 1.905 43.445 42.059 -0.865 0.000 1.220 170 L HN 0.705 nan 8.230 nan 0.000 0.422 171 T N 1.780 116.338 114.554 0.006 0.000 2.772 171 T HA 0.433 4.785 4.350 0.003 0.000 0.288 171 T C -0.477 174.364 174.700 0.234 0.000 0.994 171 T CA -0.412 61.692 62.100 0.006 0.000 0.951 171 T CB 0.504 69.317 68.868 -0.092 0.000 0.933 171 T HN 0.279 nan 8.240 nan 0.000 0.447 172 Y N 0.779 121.229 120.300 0.250 0.000 2.316 172 Y HA 0.511 5.063 4.550 0.003 0.000 0.324 172 Y C 0.779 176.672 175.900 -0.011 0.000 1.267 172 Y CA -1.146 56.980 58.100 0.045 0.000 1.311 172 Y CB 0.552 38.988 38.460 -0.040 0.000 1.267 172 Y HN 0.410 nan 8.280 nan 0.000 0.516 173 D N 0.415 120.894 120.400 0.133 0.000 2.301 173 D HA 0.021 4.663 4.640 0.003 0.000 0.206 173 D C -0.034 176.333 176.300 0.111 0.000 0.979 173 D CA 0.927 54.970 54.000 0.072 0.000 0.874 173 D CB 0.342 41.166 40.800 0.040 0.000 0.968 173 D HN 0.737 nan 8.370 nan 0.000 0.510 174 K N -0.263 120.231 120.400 0.157 0.000 2.579 174 K HA 0.540 4.862 4.320 0.003 0.000 0.284 174 K C -1.544 175.009 176.600 -0.079 0.000 0.990 174 K CA -0.836 55.480 56.287 0.047 0.000 0.880 174 K CB 2.208 34.659 32.500 -0.081 0.000 1.488 174 K HN -0.074 nan 8.250 nan 0.000 0.425 175 I N 1.111 121.536 120.570 -0.242 0.000 2.686 175 I HA 0.533 4.705 4.170 0.003 0.000 0.295 175 I C -1.911 173.966 176.117 -0.400 0.000 1.114 175 I CA -0.875 60.219 61.300 -0.343 0.000 1.038 175 I CB 1.714 39.486 38.000 -0.380 0.000 1.238 175 I HN 0.730 nan 8.210 nan 0.000 0.420 176 Y N 5.721 125.978 120.300 -0.072 0.000 2.536 176 Y HA 0.443 4.995 4.550 0.003 0.000 0.347 176 Y C -1.194 174.686 175.900 -0.034 0.000 1.000 176 Y CA -0.552 57.484 58.100 -0.107 0.000 1.051 176 Y CB 1.827 40.181 38.460 -0.177 0.000 1.259 176 Y HN 0.421 nan 8.280 nan 0.000 0.468 177 Y N 2.349 122.638 120.300 -0.018 0.000 2.345 177 Y HA 0.667 5.219 4.550 0.003 0.000 0.331 177 Y C -1.519 174.284 175.900 -0.161 0.000 0.959 177 Y CA -1.949 56.105 58.100 -0.078 0.000 1.204 177 Y CB 0.848 39.271 38.460 -0.061 0.000 1.135 177 Y HN 0.350 nan 8.280 nan 0.000 0.477 178 V N 6.601 126.256 119.914 -0.432 0.000 2.311 178 V HA 0.533 4.655 4.120 0.003 0.000 0.275 178 V C 0.547 176.105 176.094 -0.894 0.000 1.022 178 V CA -0.454 61.404 62.300 -0.737 0.000 0.830 178 V CB 1.024 32.367 31.823 -0.799 0.000 1.012 178 V HN 0.989 nan 8.190 nan 0.000 0.452 179 G N 3.559 111.795 108.800 -0.939 0.000 2.325 179 G HA2 0.528 4.490 3.960 0.003 0.000 0.298 179 G HA3 0.528 4.490 3.960 0.003 0.000 0.298 179 G C -0.510 174.230 174.900 -0.267 0.000 1.134 179 G CA -0.303 44.448 45.100 -0.582 0.000 0.876 179 G HN 0.709 nan 8.290 nan 0.000 0.452 180 E N 1.271 121.408 120.200 -0.104 0.000 2.175 180 E HA 0.440 4.792 4.350 0.003 0.000 0.278 180 E C -0.780 175.787 176.600 -0.055 0.000 0.969 180 E CA -0.710 55.751 56.400 0.101 0.000 0.796 180 E CB 1.301 31.206 29.700 0.340 0.000 1.104 180 E HN 0.335 nan 8.360 nan 0.000 0.395 181 Q N 3.517 123.216 119.800 -0.168 0.000 2.321 181 Q HA 0.213 4.555 4.340 0.003 0.000 0.270 181 Q C -1.795 173.926 176.000 -0.464 0.000 1.032 181 Q CA -0.822 54.749 55.803 -0.386 0.000 0.784 181 Q CB 1.341 29.692 28.738 -0.646 0.000 1.264 181 Q HN 0.545 nan 8.270 nan 0.000 0.448 182 D N 3.351 123.533 120.400 -0.364 0.000 2.249 182 D HA 0.299 4.941 4.640 0.003 0.000 0.246 182 D C -0.767 175.284 176.300 -0.414 0.000 1.114 182 D CA -0.138 53.668 54.000 -0.324 0.000 0.854 182 D CB 0.457 41.177 40.800 -0.133 0.000 1.132 182 D HN 0.219 nan 8.370 nan 0.000 0.461 183 F N 0.963 120.736 119.950 -0.295 0.000 2.507 183 F HA 0.371 4.900 4.527 0.003 0.000 0.327 183 F C -0.393 175.127 175.800 -0.468 0.000 1.068 183 F CA -1.043 56.825 58.000 -0.219 0.000 0.965 183 F CB 1.487 40.372 39.000 -0.193 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.582 122.050 120.300 0.279 0.000 2.749 184 Y HA 0.484 5.036 4.550 0.003 0.000 0.343 184 Y C -0.654 175.354 175.900 0.180 0.000 1.015 184 Y CA -0.967 57.250 58.100 0.196 0.000 1.270 184 Y CB 0.983 39.525 38.460 0.136 0.000 1.097 184 Y HN 0.140 nan 8.280 nan 0.000 0.571 185 V N 4.567 124.635 119.914 0.257 0.000 2.406 185 V HA 0.351 4.473 4.120 0.003 0.000 0.272 185 V C -2.120 174.202 176.094 0.380 0.000 1.043 185 V CA -2.294 60.150 62.300 0.240 0.000 0.915 185 V CB 1.208 33.035 31.823 0.006 0.000 0.988 185 V HN 0.409 nan 8.190 nan 0.000 0.466 186 P HA 0.287 nan 4.420 nan 0.000 0.269 186 P C -0.441 177.029 177.300 0.284 0.000 1.215 186 P CA -0.061 63.218 63.100 0.298 0.000 0.780 186 P CB 0.577 32.477 31.700 0.334 0.000 0.898 187 R N 1.220 121.803 120.500 0.139 0.000 2.807 187 R HA 0.371 4.713 4.340 0.003 0.000 0.276 187 R C -0.239 176.062 176.300 0.002 0.000 0.979 187 R CA -0.864 55.238 56.100 0.002 0.000 0.928 187 R CB 1.286 31.498 30.300 -0.146 0.000 1.191 187 R HN 0.499 nan 8.270 nan 0.000 0.471 188 D N -0.344 120.036 120.400 -0.034 0.000 2.447 188 D HA -0.050 4.591 4.640 0.003 0.000 0.265 188 D C 0.687 176.966 176.300 -0.035 0.000 1.250 188 D CA -0.540 53.445 54.000 -0.025 0.000 1.046 188 D CB 0.422 41.201 40.800 -0.035 0.000 1.095 188 D HN 0.645 nan 8.370 nan 0.000 0.555 189 E N -0.897 119.288 120.200 -0.025 0.000 2.401 189 E HA -0.188 4.164 4.350 0.003 0.000 0.199 189 E C 0.553 177.130 176.600 -0.037 0.000 1.023 189 E CA 0.616 57.001 56.400 -0.026 0.000 0.859 189 E CB -0.421 29.269 29.700 -0.017 0.000 0.780 189 E HN 0.265 nan 8.360 nan 0.000 0.523 190 N N 0.425 119.098 118.700 -0.046 0.000 2.336 190 N HA 0.048 4.790 4.740 0.003 0.000 0.189 190 N C 0.993 176.457 175.510 -0.077 0.000 1.113 190 N CA 0.914 53.933 53.050 -0.052 0.000 0.858 190 N CB 1.158 39.617 38.487 -0.045 0.000 0.970 190 N HN 0.453 nan 8.380 nan 0.000 0.471 191 G N 0.670 109.409 108.800 -0.102 0.000 2.157 191 G HA2 -0.263 3.699 3.960 0.003 0.000 0.248 191 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 191 G C -0.096 174.650 174.900 -0.256 0.000 0.979 191 G CA -0.035 44.966 45.100 -0.165 0.000 0.650 191 G HN 0.206 nan 8.290 nan 0.000 0.529 192 K N 0.217 120.505 120.400 -0.186 0.000 2.172 192 K HA 0.599 4.921 4.320 0.003 0.000 0.276 192 K C 0.223 176.719 176.600 -0.173 0.000 1.013 192 K CA -0.638 55.544 56.287 -0.175 0.000 0.913 192 K CB 0.360 32.818 32.500 -0.071 0.000 1.055 192 K HN 0.279 nan 8.250 nan 0.000 0.461 193 Y N 1.796 122.106 120.300 0.017 0.000 2.610 193 Y HA -0.019 4.533 4.550 0.003 0.000 0.332 193 Y C 0.848 176.744 175.900 -0.007 0.000 1.201 193 Y CA 0.276 58.395 58.100 0.032 0.000 1.465 193 Y CB 0.542 39.032 38.460 0.050 0.000 1.283 193 Y HN 0.263 nan 8.280 nan 0.000 0.563 194 K N 3.624 124.116 120.400 0.153 0.000 2.118 194 K HA 0.366 4.688 4.320 0.003 0.000 0.264 194 K C -0.636 175.892 176.600 -0.120 0.000 1.000 194 K CA -0.800 55.449 56.287 -0.064 0.000 0.929 194 K CB 0.886 33.282 32.500 -0.173 0.000 1.021 194 K HN 0.508 nan 8.250 nan 0.000 0.463 195 K N 1.715 121.938 120.400 -0.295 0.000 2.259 195 K HA 0.390 4.712 4.320 0.003 0.000 0.249 195 K C -1.275 175.088 176.600 -0.395 0.000 0.942 195 K CA -0.747 55.438 56.287 -0.170 0.000 0.816 195 K CB 1.334 33.795 32.500 -0.065 0.000 1.155 195 K HN 0.389 nan 8.250 nan 0.000 0.428 196 Y N 0.103 120.501 120.300 0.163 0.000 2.545 196 Y HA 0.155 4.707 4.550 0.003 0.000 0.348 196 Y C 1.057 177.093 175.900 0.228 0.000 1.002 196 Y CA -0.773 57.421 58.100 0.157 0.000 1.039 196 Y CB 1.947 40.476 38.460 0.116 0.000 1.271 196 Y HN 0.641 nan 8.280 nan 0.000 0.467 197 E N 1.488 121.845 120.200 0.262 0.000 2.046 197 E HA 0.104 4.456 4.350 0.003 0.000 0.190 197 E C 0.030 176.733 176.600 0.172 0.000 0.982 197 E CA 0.998 57.515 56.400 0.195 0.000 0.800 197 E CB 0.219 29.987 29.700 0.113 0.000 0.756 197 E HN 0.547 nan 8.360 nan 0.000 0.449 198 A N 0.274 123.100 122.820 0.010 0.000 2.413 198 A HA 0.413 4.735 4.320 0.003 0.000 0.307 198 A C -2.197 175.108 177.584 -0.465 0.000 1.087 198 A CA -1.529 50.416 52.037 -0.154 0.000 0.750 198 A CB 0.907 19.892 19.000 -0.025 0.000 1.296 198 A HN -0.189 nan 8.150 nan 0.000 0.423 199 P HA -0.158 nan 4.420 nan 0.000 0.215 199 P C 1.638 178.999 177.300 0.101 0.000 1.157 199 P CA 2.308 65.237 63.100 -0.285 0.000 0.874 199 P CB 0.119 31.784 31.700 -0.059 0.000 0.790 200 G N -0.353 108.528 108.800 0.134 0.000 2.448 200 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 200 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 200 G C 1.130 176.008 174.900 -0.036 0.000 1.127 200 G CA 0.778 45.935 45.100 0.094 0.000 0.766 200 G HN 0.182 nan 8.290 nan 0.000 0.552 201 D N 0.960 121.330 120.400 -0.049 0.000 2.221 201 D HA -0.041 4.601 4.640 0.003 0.000 0.204 201 D C 2.531 178.711 176.300 -0.201 0.000 0.982 201 D CA 1.178 55.164 54.000 -0.023 0.000 0.857 201 D CB -0.168 40.704 40.800 0.120 0.000 0.934 201 D HN 0.376 nan 8.370 nan 0.000 0.475 202 A N -0.735 121.780 122.820 -0.507 0.000 2.275 202 A HA -0.003 4.319 4.320 0.003 0.000 0.212 202 A C 1.727 179.059 177.584 -0.419 0.000 1.201 202 A CA -0.170 51.284 52.037 -0.972 0.000 0.843 202 A CB -0.463 17.809 19.000 -1.214 0.000 0.873 202 A HN 0.191 nan 8.150 nan 0.000 0.492 203 Y N 1.138 121.173 120.300 -0.441 0.000 2.053 203 Y HA -0.287 4.265 4.550 0.003 0.000 0.277 203 Y C 2.252 177.898 175.900 -0.423 0.000 1.159 203 Y CA 2.567 60.274 58.100 -0.655 0.000 1.125 203 Y CB -0.124 37.805 38.460 -0.885 0.000 0.969 203 Y HN 0.476 nan 8.280 nan 0.000 0.492 204 E N -0.400 119.738 120.200 -0.102 0.000 2.051 204 E HA -0.231 4.121 4.350 0.003 0.000 0.192 204 E C 1.840 178.365 176.600 -0.125 0.000 0.991 204 E CA 1.357 57.707 56.400 -0.083 0.000 0.799 204 E CB -0.194 29.505 29.700 -0.002 0.000 0.748 204 E HN 0.531 nan 8.360 nan 0.000 0.449 205 D N -0.087 120.263 120.400 -0.082 0.000 2.123 205 D HA -0.117 4.525 4.640 0.003 0.000 0.196 205 D C 1.966 178.244 176.300 -0.037 0.000 0.992 205 D CA 1.310 55.305 54.000 -0.008 0.000 0.833 205 D CB -0.416 40.451 40.800 0.112 0.000 0.954 205 D HN 0.104 nan 8.370 nan 0.000 0.455 206 T N 0.301 114.779 114.554 -0.126 0.000 2.777 206 T HA -0.067 4.285 4.350 0.003 0.000 0.266 206 T C 2.240 176.854 174.700 -0.144 0.000 1.040 206 T CA 0.572 62.628 62.100 -0.074 0.000 1.141 206 T CB -0.261 68.579 68.868 -0.046 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.747 121.464 119.914 -0.329 0.000 2.407 207 V HA -0.177 3.945 4.120 0.003 0.000 0.248 207 V C 2.483 178.483 176.094 -0.158 0.000 1.055 207 V CA 1.647 63.760 62.300 -0.311 0.000 1.049 207 V CB -0.549 31.018 31.823 -0.426 0.000 0.662 207 V HN 0.466 nan 8.190 nan 0.000 0.455 208 K N 0.085 120.424 120.400 -0.102 0.000 2.057 208 K HA -0.162 4.160 4.320 0.003 0.000 0.207 208 K C 1.995 178.594 176.600 -0.001 0.000 1.049 208 K CA 1.724 57.988 56.287 -0.039 0.000 0.931 208 K CB -0.160 32.334 32.500 -0.011 0.000 0.714 208 K HN 0.339 nan 8.250 nan 0.000 0.440 209 V N 1.395 121.330 119.914 0.036 0.000 2.358 209 V HA -0.245 3.877 4.120 0.003 0.000 0.246 209 V C 2.355 178.513 176.094 0.107 0.000 1.047 209 V CA 1.862 64.237 62.300 0.126 0.000 1.035 209 V CB -0.401 31.559 31.823 0.228 0.000 0.658 209 V HN 0.379 nan 8.190 nan 0.000 0.452 210 M N -0.564 118.989 119.600 -0.078 0.000 2.108 210 M HA -0.204 4.277 4.480 0.003 0.000 0.261 210 M C 2.354 178.531 176.300 -0.205 0.000 1.066 210 M CA 1.857 56.914 55.300 -0.405 0.000 1.107 210 M CB -0.498 31.830 32.600 -0.454 0.000 1.356 210 M HN 0.156 nan 8.290 nan 0.000 0.406 211 R N -0.197 120.241 120.500 -0.103 0.000 2.241 211 R HA -0.096 4.246 4.340 0.003 0.000 0.224 211 R C 2.112 178.409 176.300 -0.006 0.000 1.101 211 R CA 1.660 57.728 56.100 -0.054 0.000 0.995 211 R CB -0.589 29.687 30.300 -0.040 0.000 0.870 211 R HN 0.542 nan 8.270 nan 0.000 0.463 212 T N -1.861 112.711 114.554 0.031 0.000 3.085 212 T HA 0.064 4.415 4.350 0.003 0.000 0.263 212 T C 1.099 175.850 174.700 0.085 0.000 1.127 212 T CA 0.174 62.311 62.100 0.062 0.000 1.103 212 T CB -0.136 68.786 68.868 0.089 0.000 0.921 212 T HN 0.287 nan 8.240 nan 0.000 0.510 213 L N 0.236 121.516 121.223 0.095 0.000 4.179 213 L HA -0.144 4.198 4.340 0.003 0.000 0.418 213 L C -0.446 176.552 176.870 0.213 0.000 1.168 213 L CA 0.628 55.549 54.840 0.134 0.000 0.972 213 L CB -2.816 39.288 42.059 0.074 0.000 2.005 213 L HN 0.379 nan 8.230 nan 0.000 0.935 214 T N 0.670 115.382 114.554 0.263 0.000 2.912 214 T HA 0.420 4.772 4.350 0.003 0.000 0.326 214 T C -2.155 172.625 174.700 0.134 0.000 1.080 214 T CA -1.012 61.189 62.100 0.168 0.000 1.000 214 T CB 1.861 70.790 68.868 0.100 0.000 1.008 214 T HN -0.023 nan 8.240 nan 0.000 0.473 215 P HA 0.129 nan 4.420 nan 0.000 0.271 215 P C 1.045 178.225 177.300 -0.199 0.000 1.218 215 P CA -0.226 62.560 63.100 -0.522 0.000 0.780 215 P CB 0.796 32.157 31.700 -0.565 0.000 0.901 216 T N -1.375 113.107 114.554 -0.121 0.000 3.043 216 T HA 0.027 4.379 4.350 0.003 0.000 0.263 216 T C 0.233 174.818 174.700 -0.192 0.000 1.094 216 T CA 0.835 62.940 62.100 0.009 0.000 1.127 216 T CB -0.491 68.541 68.868 0.275 0.000 0.905 216 T HN 0.513 nan 8.240 nan 0.000 0.490 217 H N -0.816 118.179 119.070 -0.124 0.000 2.996 217 H HA 0.702 5.260 4.556 0.003 0.000 0.368 217 H C -1.537 173.701 175.328 -0.151 0.000 1.185 217 H CA -0.887 55.101 56.048 -0.100 0.000 1.160 217 H CB 2.239 31.985 29.762 -0.026 0.000 1.820 217 H HN 0.017 nan 8.280 nan 0.000 0.547 218 V N 3.171 123.042 119.914 -0.073 0.000 2.447 218 V HA 0.510 4.631 4.120 0.003 0.000 0.292 218 V C -0.542 175.395 176.094 -0.261 0.000 1.021 218 V CA -0.746 61.443 62.300 -0.185 0.000 0.850 218 V CB 1.329 33.028 31.823 -0.206 0.000 1.005 218 V HN 0.684 nan 8.190 nan 0.000 0.426 219 V N 1.289 121.055 119.914 -0.248 0.000 3.102 219 V HA 0.792 4.914 4.120 0.003 0.000 0.312 219 V C -1.213 174.755 176.094 -0.210 0.000 1.135 219 V CA -0.843 61.287 62.300 -0.284 0.000 1.022 219 V CB 2.513 34.296 31.823 -0.066 0.000 1.056 219 V HN 0.407 nan 8.190 nan 0.000 0.436 220 F N 1.101 120.974 119.950 -0.128 0.000 2.450 220 F HA 0.570 5.098 4.527 0.003 0.000 0.332 220 F C 1.209 176.908 175.800 -0.169 0.000 1.093 220 F CA -0.818 57.075 58.000 -0.177 0.000 1.003 220 F CB 0.675 39.573 39.000 -0.169 0.000 1.151 220 F HN 0.927 nan 8.300 nan 0.000 0.474 221 N N 1.448 120.142 118.700 -0.010 0.000 2.721 221 N HA -0.239 4.503 4.740 0.003 0.000 0.249 221 N C 1.031 176.533 175.510 -0.014 0.000 1.072 221 N CA 0.557 53.566 53.050 -0.067 0.000 0.710 221 N CB -0.674 37.763 38.487 -0.084 0.000 0.993 221 N HN 1.170 nan 8.380 nan 0.000 0.547 222 G N -1.931 106.877 108.800 0.013 0.000 2.184 222 G HA2 -0.088 3.874 3.960 0.003 0.000 0.264 222 G HA3 -0.088 3.874 3.960 0.003 0.000 0.264 222 G C 0.014 174.979 174.900 0.108 0.000 0.975 222 G CA 0.770 45.927 45.100 0.096 0.000 0.642 222 G HN 1.327 nan 8.290 nan 0.000 0.536 223 A N -1.640 121.206 122.820 0.044 0.000 2.597 223 A HA 0.745 5.066 4.320 0.003 0.000 0.292 223 A C -0.211 177.357 177.584 -0.026 0.000 1.057 223 A CA 0.079 52.119 52.037 0.004 0.000 0.674 223 A CB 0.985 19.969 19.000 -0.027 0.000 1.278 223 A HN 1.426 nan 8.150 nan 0.000 0.416 224 V N 1.450 121.347 119.914 -0.029 0.000 2.673 224 V HA 0.397 4.519 4.120 0.003 0.000 0.303 224 V C 1.717 177.774 176.094 -0.062 0.000 1.046 224 V CA 1.994 64.260 62.300 -0.057 0.000 1.126 224 V CB 0.524 32.332 31.823 -0.026 0.000 0.934 224 V HN 2.486 nan 8.190 nan 0.000 0.487 225 G N 3.917 112.663 108.800 -0.090 0.000 2.168 225 G HA2 -0.275 3.687 3.960 0.003 0.000 0.263 225 G HA3 -0.275 3.687 3.960 0.003 0.000 0.263 225 G C 1.009 175.866 174.900 -0.071 0.000 0.977 225 G CA 0.590 45.637 45.100 -0.088 0.000 0.659 225 G HN 1.413 nan 8.290 nan 0.000 0.533 226 A N -0.606 122.182 122.820 -0.052 0.000 2.019 226 A HA 0.334 4.656 4.320 0.003 0.000 0.219 226 A C 1.887 179.435 177.584 -0.061 0.000 1.164 226 A CA 1.610 53.623 52.037 -0.041 0.000 0.644 226 A CB -0.121 18.864 19.000 -0.025 0.000 0.805 226 A HN 0.944 nan 8.150 nan 0.000 0.449 227 L N 0.585 121.763 121.223 -0.076 0.000 3.141 227 L HA 0.200 4.541 4.340 0.003 0.000 0.267 227 L C 0.447 177.220 176.870 -0.162 0.000 1.281 227 L CA 0.004 54.763 54.840 -0.134 0.000 1.037 227 L CB -0.015 41.945 42.059 -0.165 0.000 1.407 227 L HN 0.435 nan 8.230 nan 0.000 0.566 228 T N -4.338 110.120 114.554 -0.160 0.000 2.883 228 T HA 0.808 5.160 4.350 0.003 0.000 0.284 228 T C 0.764 175.434 174.700 -0.050 0.000 1.041 228 T CA 0.057 62.020 62.100 -0.229 0.000 1.007 228 T CB 2.426 71.010 68.868 -0.474 0.000 1.220 228 T HN 0.256 nan 8.240 nan 0.000 0.552 229 G N 1.217 110.058 108.800 0.068 0.000 2.591 229 G HA2 -0.297 3.665 3.960 0.003 0.000 0.298 229 G HA3 -0.297 3.665 3.960 0.003 0.000 0.298 229 G C 0.329 175.267 174.900 0.064 0.000 1.195 229 G CA 0.657 45.808 45.100 0.085 0.000 0.989 229 G HN 0.818 nan 8.290 nan 0.000 0.551 230 D N 1.230 121.654 120.400 0.041 0.000 2.378 230 D HA 0.084 4.726 4.640 0.003 0.000 0.227 230 D C 1.836 178.156 176.300 0.033 0.000 1.012 230 D CA 0.972 54.995 54.000 0.038 0.000 0.905 230 D CB 0.068 40.888 40.800 0.033 0.000 0.895 230 D HN 0.538 nan 8.370 nan 0.000 0.532 231 K N 0.164 120.571 120.400 0.012 0.000 2.514 231 K HA 0.357 4.678 4.320 0.003 0.000 0.207 231 K C 0.229 176.785 176.600 -0.074 0.000 1.035 231 K CA -0.312 55.972 56.287 -0.004 0.000 1.113 231 K CB 1.414 33.909 32.500 -0.009 0.000 0.846 231 K HN -0.067 nan 8.250 nan 0.000 0.491 232 A N 1.281 124.068 122.820 -0.056 0.000 2.445 232 A HA 0.248 4.570 4.320 0.003 0.000 0.242 232 A C 0.284 177.711 177.584 -0.262 0.000 1.075 232 A CA -0.104 51.858 52.037 -0.124 0.000 0.777 232 A CB 0.119 19.131 19.000 0.019 0.000 1.013 232 A HN 0.238 nan 8.150 nan 0.000 0.493 233 M N 1.201 120.433 119.600 -0.614 0.000 2.202 233 M HA 0.365 4.847 4.480 0.003 0.000 0.316 233 M C 0.772 176.818 176.300 -0.424 0.000 1.138 233 M CA 0.291 55.054 55.300 -0.894 0.000 1.151 233 M CB 0.985 32.366 32.600 -2.032 0.000 1.422 233 M HN 0.884 nan 8.290 nan 0.000 0.471 234 T N -0.961 113.557 114.554 -0.061 0.000 2.916 234 T HA 0.953 5.305 4.350 0.003 0.000 0.292 234 T C -0.902 173.903 174.700 0.174 0.000 1.064 234 T CA -0.826 61.333 62.100 0.098 0.000 1.011 234 T CB 2.081 71.017 68.868 0.112 0.000 1.152 234 T HN 0.910 nan 8.240 nan 0.000 0.510 235 A N 0.281 123.088 122.820 -0.020 0.000 2.564 235 A HA 0.960 5.282 4.320 0.003 0.000 0.291 235 A C -1.248 176.247 177.584 -0.147 0.000 1.102 235 A CA -0.667 51.293 52.037 -0.128 0.000 0.660 235 A CB 0.749 19.455 19.000 -0.489 0.000 1.283 235 A HN 1.851 nan 8.150 nan 0.000 0.430 236 A N -0.439 122.325 122.820 -0.092 0.000 2.423 236 A HA 0.724 5.046 4.320 0.003 0.000 0.304 236 A C -0.436 177.155 177.584 0.011 0.000 1.104 236 A CA -0.500 51.521 52.037 -0.026 0.000 0.757 236 A CB 1.010 20.018 19.000 0.014 0.000 1.313 236 A HN 1.684 nan 8.150 nan 0.000 0.423 237 V N 1.293 121.237 119.914 0.051 0.000 2.694 237 V HA 0.375 4.497 4.120 0.003 0.000 0.306 237 V C 1.633 177.760 176.094 0.055 0.000 1.054 237 V CA 2.210 64.559 62.300 0.083 0.000 1.161 237 V CB 0.390 32.256 31.823 0.072 0.000 0.916 237 V HN 2.156 nan 8.190 nan 0.000 0.490 238 G N 3.505 112.333 108.800 0.046 0.000 2.217 238 G HA2 -0.246 3.716 3.960 0.003 0.000 0.246 238 G HA3 -0.246 3.716 3.960 0.003 0.000 0.246 238 G C 0.222 175.136 174.900 0.024 0.000 0.990 238 G CA 0.308 45.419 45.100 0.020 0.000 0.627 238 G HN 0.754 nan 8.290 nan 0.000 0.522 239 E N 1.028 121.259 120.200 0.052 0.000 2.331 239 E HA 0.518 4.870 4.350 0.003 0.000 0.272 239 E C 0.101 176.721 176.600 0.033 0.000 1.036 239 E CA -0.463 55.968 56.400 0.052 0.000 0.864 239 E CB 0.360 30.099 29.700 0.065 0.000 1.035 239 E HN 0.313 nan 8.360 nan 0.000 0.408 240 K N 2.645 123.027 120.400 -0.031 0.000 2.211 240 K HA 0.368 4.690 4.320 0.003 0.000 0.275 240 K C -1.208 175.245 176.600 -0.246 0.000 1.024 240 K CA -0.659 55.493 56.287 -0.225 0.000 0.887 240 K CB 1.738 34.139 32.500 -0.165 0.000 1.084 240 K HN 0.203 nan 8.250 nan 0.000 0.463 241 V N 4.143 123.859 119.914 -0.330 0.000 2.588 241 V HA 0.330 4.452 4.120 0.003 0.000 0.304 241 V C -0.920 175.016 176.094 -0.263 0.000 1.042 241 V CA -1.059 61.156 62.300 -0.141 0.000 0.877 241 V CB 1.714 33.645 31.823 0.180 0.000 0.996 241 V HN 0.560 nan 8.190 nan 0.000 0.425 242 L N 5.932 127.013 121.223 -0.236 0.000 2.282 242 L HA 0.644 4.985 4.340 0.003 0.000 0.288 242 L C -0.599 176.252 176.870 -0.032 0.000 1.033 242 L CA 0.193 54.932 54.840 -0.167 0.000 0.807 242 L CB 1.078 42.860 42.059 -0.461 0.000 1.209 242 L HN 0.560 nan 8.230 nan 0.000 0.423 243 I N 6.076 126.705 120.570 0.099 0.000 2.390 243 I HA 0.313 4.485 4.170 0.003 0.000 0.283 243 I C -0.627 175.619 176.117 0.215 0.000 1.016 243 I CA -0.728 60.664 61.300 0.154 0.000 1.151 243 I CB 1.567 39.650 38.000 0.138 0.000 1.293 243 I HN 0.235 nan 8.210 nan 0.000 0.458 244 V N 5.779 125.805 119.914 0.186 0.000 2.498 244 V HA 0.256 4.378 4.120 0.003 0.000 0.279 244 V C -0.407 175.894 176.094 0.345 0.000 1.048 244 V CA -0.343 62.098 62.300 0.235 0.000 0.967 244 V CB 1.194 33.096 31.823 0.133 0.000 0.988 244 V HN 0.636 nan 8.190 nan 0.000 0.473 245 H N 2.536 121.761 119.070 0.257 0.000 2.667 245 H HA 0.679 5.237 4.556 0.003 0.000 0.353 245 H C -0.330 175.114 175.328 0.193 0.000 1.072 245 H CA -0.178 56.003 56.048 0.223 0.000 1.214 245 H CB 1.668 31.582 29.762 0.254 0.000 1.600 245 H HN 0.810 nan 8.280 nan 0.000 0.527 246 S N 4.378 120.286 115.700 0.348 0.000 2.599 246 S HA 0.478 4.950 4.470 0.003 0.000 0.287 246 S C -1.285 173.430 174.600 0.192 0.000 1.105 246 S CA -0.968 57.384 58.200 0.253 0.000 0.899 246 S CB 2.533 65.853 63.200 0.200 0.000 1.100 246 S HN 0.595 nan 8.310 nan 0.000 0.482 247 Q N 0.338 120.198 119.800 0.099 0.000 2.406 247 Q HA 0.491 4.833 4.340 0.003 0.000 0.244 247 Q C 0.046 176.043 176.000 -0.004 0.000 0.884 247 Q CA -0.287 55.540 55.803 0.040 0.000 0.813 247 Q CB 1.632 30.392 28.738 0.036 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.116 125.912 122.820 -0.041 0.000 2.167 248 A HA -0.043 4.279 4.320 0.003 0.000 0.214 248 A C 1.185 178.712 177.584 -0.093 0.000 1.151 248 A CA 1.638 53.625 52.037 -0.083 0.000 0.735 248 A CB 0.131 19.053 19.000 -0.130 0.000 0.802 248 A HN 0.625 nan 8.150 nan 0.000 0.467 249 N N -1.900 116.768 118.700 -0.053 0.000 2.166 249 N HA 0.138 4.880 4.740 0.003 0.000 0.222 249 N C 0.130 175.644 175.510 0.007 0.000 1.282 249 N CA -0.020 53.011 53.050 -0.032 0.000 0.890 249 N CB 0.534 39.011 38.487 -0.016 0.000 1.114 249 N HN 0.349 nan 8.380 nan 0.000 0.494 250 R N 0.142 120.644 120.500 0.004 0.000 2.668 250 R HA 0.264 4.606 4.340 0.003 0.000 0.272 250 R C -1.463 174.819 176.300 -0.029 0.000 1.019 250 R CA -0.628 55.481 56.100 0.015 0.000 0.894 250 R CB 0.920 31.248 30.300 0.048 0.000 1.228 250 R HN -0.000 nan 8.270 nan 0.000 0.460 251 D N 1.126 121.506 120.400 -0.032 0.000 2.419 251 D HA 0.112 4.754 4.640 0.003 0.000 0.236 251 D C -0.160 176.043 176.300 -0.161 0.000 1.165 251 D CA 0.803 54.708 54.000 -0.159 0.000 0.882 251 D CB 1.347 42.148 40.800 0.002 0.000 1.201 251 D HN 0.445 nan 8.370 nan 0.000 0.443 252 T N -0.546 113.810 114.554 -0.330 0.000 2.843 252 T HA 0.593 4.945 4.350 0.003 0.000 0.302 252 T C -1.561 172.960 174.700 -0.298 0.000 1.232 252 T CA -1.007 60.961 62.100 -0.219 0.000 1.009 252 T CB 1.046 69.829 68.868 -0.143 0.000 1.254 252 T HN 0.521 nan 8.240 nan 0.000 0.504 253 R N 2.015 122.396 120.500 -0.198 0.000 2.721 253 R HA 0.408 4.750 4.340 0.003 0.000 0.272 253 R C -3.254 172.815 176.300 -0.385 0.000 1.721 253 R CA -1.815 54.182 56.100 -0.171 0.000 1.325 253 R CB 0.848 31.184 30.300 0.059 0.000 1.271 253 R HN 0.318 nan 8.270 nan 0.000 0.556 254 P HA 0.056 nan 4.420 nan 0.000 0.271 254 P C -1.077 175.461 177.300 -1.270 0.000 1.216 254 P CA 0.067 62.524 63.100 -1.071 0.000 0.776 254 P CB 0.492 31.470 31.700 -1.205 0.000 0.881 255 H N 1.711 120.195 119.070 -0.977 0.000 2.947 255 H HA 0.538 5.096 4.556 0.003 0.000 0.354 255 H C -1.806 173.346 175.328 -0.294 0.000 1.085 255 H CA -0.898 54.788 56.048 -0.604 0.000 1.253 255 H CB 0.849 30.521 29.762 -0.149 0.000 1.757 255 H HN 0.179 nan 8.280 nan 0.000 0.523 256 L N 5.925 126.809 121.223 -0.565 0.000 2.264 256 L HA 0.329 4.671 4.340 0.003 0.000 0.287 256 L C -1.254 175.420 176.870 -0.326 0.000 1.039 256 L CA -0.839 53.918 54.840 -0.138 0.000 0.829 256 L CB 0.381 42.398 42.059 -0.071 0.000 1.211 256 L HN 0.658 nan 8.230 nan 0.000 0.427 257 L N 7.004 128.279 121.223 0.087 0.000 2.530 257 L HA 0.478 4.819 4.340 0.003 0.000 0.273 257 L C 1.119 178.078 176.870 0.148 0.000 1.141 257 L CA 1.282 56.255 54.840 0.222 0.000 0.905 257 L CB -0.119 42.134 42.059 0.324 0.000 1.202 257 L HN 0.906 nan 8.230 nan 0.000 0.473 258 G N 2.575 111.400 108.800 0.042 0.000 2.195 258 G HA2 -0.134 3.828 3.960 0.003 0.000 0.224 258 G HA3 -0.134 3.828 3.960 0.003 0.000 0.224 258 G C 0.354 175.299 174.900 0.074 0.000 0.990 258 G CA 0.008 45.094 45.100 -0.024 0.000 0.639 258 G HN 1.221 nan 8.290 nan 0.000 0.514 259 G N -1.360 107.379 108.800 -0.102 0.000 3.243 259 G HA2 0.782 4.744 3.960 0.003 0.000 0.248 259 G HA3 0.782 4.744 3.960 0.003 0.000 0.248 259 G C -0.866 173.426 174.900 -1.013 0.000 1.267 259 G CA -0.150 44.678 45.100 -0.453 0.000 0.906 259 G HN 0.625 nan 8.290 nan 0.000 0.592 260 H N -2.604 115.943 119.070 -0.871 0.000 2.933 260 H HA 0.553 5.111 4.556 0.003 0.000 0.310 260 H C -0.146 174.901 175.328 -0.468 0.000 1.351 260 H CA -0.187 55.623 56.048 -0.396 0.000 1.137 260 H CB 1.692 31.372 29.762 -0.136 0.000 1.853 260 H HN 0.801 nan 8.280 nan 0.000 0.539 261 G N 0.209 108.957 108.800 -0.087 0.000 2.547 261 G HA2 0.160 4.122 3.960 0.003 0.000 0.327 261 G HA3 0.160 4.122 3.960 0.003 0.000 0.327 261 G C -0.254 174.517 174.900 -0.215 0.000 1.118 261 G CA -0.378 44.464 45.100 -0.429 0.000 1.022 261 G HN 0.564 nan 8.290 nan 0.000 0.464 262 D N 1.180 121.559 120.400 -0.035 0.000 2.117 262 D HA -0.059 4.583 4.640 0.003 0.000 0.197 262 D C -0.115 175.773 176.300 -0.685 0.000 0.987 262 D CA 1.592 55.442 54.000 -0.250 0.000 0.829 262 D CB 0.103 40.851 40.800 -0.087 0.000 0.961 262 D HN 0.503 nan 8.370 nan 0.000 0.460 263 Y N -0.924 119.264 120.300 -0.186 0.000 2.373 263 Y HA 0.469 5.021 4.550 0.003 0.000 0.336 263 Y C -0.494 175.076 175.900 -0.550 0.000 0.979 263 Y CA -0.919 56.914 58.100 -0.446 0.000 1.080 263 Y CB 2.321 40.410 38.460 -0.617 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.724 122.337 119.914 -0.501 0.000 2.482 264 V HA 0.226 4.348 4.120 0.003 0.000 0.295 264 V C -1.032 174.856 176.094 -0.344 0.000 1.026 264 V CA -1.124 60.903 62.300 -0.457 0.000 0.856 264 V CB 1.577 33.034 31.823 -0.610 0.000 1.001 264 V HN 0.777 nan 8.190 nan 0.000 0.424 265 W N 4.062 125.362 121.300 0.000 0.000 2.226 265 W HA 0.351 5.013 4.660 0.003 0.000 0.379 265 W C 1.087 177.605 176.519 -0.001 0.000 0.923 265 W CA -0.281 57.088 57.345 0.040 0.000 1.524 265 W CB 0.867 30.396 29.460 0.115 0.000 1.552 265 W HN 0.830 nan 8.180 nan 0.000 0.337 266 A N 1.857 124.756 122.820 0.131 0.000 1.972 266 A HA -0.205 4.117 4.320 0.003 0.000 0.219 266 A C 2.101 179.768 177.584 0.139 0.000 1.169 266 A CA 2.322 54.454 52.037 0.158 0.000 0.635 266 A CB -0.597 18.508 19.000 0.174 0.000 0.810 266 A HN 0.481 nan 8.150 nan 0.000 0.446 267 T N -4.474 110.145 114.554 0.108 0.000 3.113 267 T HA 0.359 4.711 4.350 0.003 0.000 0.256 267 T C 1.478 176.149 174.700 -0.048 0.000 1.131 267 T CA 1.140 63.267 62.100 0.045 0.000 1.074 267 T CB -0.119 68.772 68.868 0.039 0.000 0.944 267 T HN 1.705 nan 8.240 nan 0.000 0.516 268 G N 1.429 110.213 108.800 -0.027 0.000 2.184 268 G HA2 -0.218 3.744 3.960 0.003 0.000 0.264 268 G HA3 -0.218 3.744 3.960 0.003 0.000 0.264 268 G C -0.075 174.491 174.900 -0.556 0.000 0.975 268 G CA 0.123 45.088 45.100 -0.225 0.000 0.642 268 G HN 0.614 nan 8.290 nan 0.000 0.536 269 K N 0.101 120.293 120.400 -0.347 0.000 2.265 269 K HA 0.549 4.871 4.320 0.003 0.000 0.267 269 K C 0.761 177.260 176.600 -0.168 0.000 0.994 269 K CA -1.133 54.911 56.287 -0.404 0.000 0.860 269 K CB 0.760 33.141 32.500 -0.198 0.000 1.099 269 K HN 0.147 nan 8.250 nan 0.000 0.448 270 F N 0.684 120.565 119.950 -0.115 0.000 2.451 270 F HA -0.121 4.408 4.527 0.003 0.000 0.299 270 F C 1.423 177.277 175.800 0.090 0.000 1.101 270 F CA 0.340 58.260 58.000 -0.133 0.000 1.436 270 F CB 0.117 38.956 39.000 -0.269 0.000 1.074 270 F HN 0.428 nan 8.300 nan 0.000 0.553 271 N N -0.424 118.410 118.700 0.224 0.000 2.461 271 N HA -0.006 4.735 4.740 0.003 0.000 0.188 271 N C 0.076 175.691 175.510 0.175 0.000 1.134 271 N CA 0.519 53.679 53.050 0.182 0.000 0.878 271 N CB -0.054 38.509 38.487 0.126 0.000 0.972 271 N HN -0.004 nan 8.380 nan 0.000 0.456 272 T N 3.089 117.768 114.554 0.207 0.000 2.733 272 T HA 0.309 4.660 4.350 0.003 0.000 0.294 272 T C -2.499 172.350 174.700 0.248 0.000 0.956 272 T CA -1.329 60.878 62.100 0.179 0.000 0.987 272 T CB 1.841 70.795 68.868 0.143 0.000 0.920 272 T HN -0.037 nan 8.240 nan 0.000 0.470 273 P HA 0.127 nan 4.420 nan 0.000 0.264 273 P C -2.335 174.961 177.300 -0.007 0.000 1.183 273 P CA -1.064 62.102 63.100 0.110 0.000 0.763 273 P CB -0.279 31.455 31.700 0.056 0.000 0.807 274 P HA 0.120 nan 4.420 nan 0.000 0.275 274 P C -0.554 176.583 177.300 -0.272 0.000 1.228 274 P CA 0.021 62.807 63.100 -0.523 0.000 0.786 274 P CB 0.760 31.719 31.700 -1.235 0.000 0.927 275 D N 0.272 120.533 120.400 -0.232 0.000 2.358 275 D HA 0.276 4.918 4.640 0.003 0.000 0.244 275 D C 0.186 176.351 176.300 -0.224 0.000 1.163 275 D CA 0.061 53.967 54.000 -0.156 0.000 0.945 275 D CB 0.977 41.721 40.800 -0.093 0.000 1.152 275 D HN 0.204 nan 8.370 nan 0.000 0.451 276 V N -2.538 117.258 119.914 -0.196 0.000 3.040 276 V HA 0.443 4.565 4.120 0.003 0.000 0.312 276 V C -0.456 175.504 176.094 -0.223 0.000 1.115 276 V CA -0.969 61.159 62.300 -0.287 0.000 0.998 276 V CB 2.059 33.697 31.823 -0.309 0.000 1.042 276 V HN 0.502 nan 8.190 nan 0.000 0.433 277 D N 0.238 120.478 120.400 -0.268 0.000 2.772 277 D HA -0.139 4.502 4.640 0.003 0.000 0.233 277 D C 0.246 176.499 176.300 -0.079 0.000 1.143 277 D CA 1.056 54.935 54.000 -0.202 0.000 0.700 277 D CB -0.649 40.029 40.800 -0.204 0.000 1.076 277 D HN 0.805 nan 8.370 nan 0.000 0.430 278 Q N 0.113 119.895 119.800 -0.031 0.000 2.352 278 Q HA 0.095 4.437 4.340 0.003 0.000 0.260 278 Q C 1.779 177.974 176.000 0.324 0.000 0.976 278 Q CA 0.331 56.212 55.803 0.129 0.000 0.881 278 Q CB 0.909 29.719 28.738 0.121 0.000 1.235 278 Q HN 0.605 nan 8.270 nan 0.000 0.419 279 E N 0.839 121.239 120.200 0.333 0.000 2.079 279 E HA 0.044 4.396 4.350 0.003 0.000 0.191 279 E C -0.297 176.550 176.600 0.411 0.000 0.961 279 E CA 0.521 57.138 56.400 0.362 0.000 0.823 279 E CB 0.373 30.229 29.700 0.259 0.000 0.789 279 E HN 0.360 nan 8.360 nan 0.000 0.459 280 T N 1.294 116.036 114.554 0.312 0.000 2.937 280 T HA 0.379 4.731 4.350 0.003 0.000 0.297 280 T C -1.419 173.422 174.700 0.236 0.000 0.991 280 T CA -0.867 61.303 62.100 0.116 0.000 0.990 280 T CB 0.760 69.592 68.868 -0.060 0.000 0.991 280 T HN 0.351 nan 8.240 nan 0.000 0.440 281 W N 2.407 123.749 121.300 0.069 0.000 2.481 281 W HA 0.869 5.531 4.660 0.003 0.000 0.369 281 W C -1.143 175.461 176.519 0.140 0.000 1.235 281 W CA -1.450 55.948 57.345 0.088 0.000 1.344 281 W CB 0.593 30.091 29.460 0.064 0.000 1.360 281 W HN 0.499 nan 8.180 nan 0.000 0.658 282 F N 1.978 122.045 119.950 0.195 0.000 2.518 282 F HA 0.624 5.152 4.527 0.003 0.000 0.323 282 F C -1.127 174.731 175.800 0.097 0.000 1.129 282 F CA -1.719 56.321 58.000 0.067 0.000 0.920 282 F CB 0.988 40.017 39.000 0.048 0.000 1.160 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.429 128.650 120.570 -0.581 0.000 2.410 283 I HA 0.345 4.517 4.170 0.003 0.000 0.286 283 I C -2.326 173.384 176.117 -0.677 0.000 1.009 283 I CA -2.095 58.970 61.300 -0.393 0.000 1.111 283 I CB 1.983 39.874 38.000 -0.181 0.000 1.262 283 I HN 0.376 nan 8.210 nan 0.000 0.443 284 P HA 0.098 nan 4.420 nan 0.000 0.274 284 P C 0.169 177.391 177.300 -0.130 0.000 1.231 284 P CA -0.103 62.831 63.100 -0.278 0.000 0.790 284 P CB 0.800 32.510 31.700 0.016 0.000 0.951 285 G N 0.261 109.019 108.800 -0.070 0.000 2.353 285 G HA2 0.300 4.261 3.960 0.003 0.000 0.239 285 G HA3 0.300 4.261 3.960 0.003 0.000 0.239 285 G C 1.008 175.925 174.900 0.030 0.000 1.295 285 G CA 0.340 45.429 45.100 -0.018 0.000 0.884 285 G HN 0.893 nan 8.290 nan 0.000 0.537 286 G N -0.241 108.589 108.800 0.049 0.000 2.141 286 G HA2 0.279 4.241 3.960 0.003 0.000 0.231 286 G HA3 0.279 4.241 3.960 0.003 0.000 0.231 286 G C 0.320 175.350 174.900 0.216 0.000 0.984 286 G CA 0.671 45.869 45.100 0.163 0.000 0.660 286 G HN 2.082 nan 8.290 nan 0.000 0.525 287 A N -1.197 121.683 122.820 0.100 0.000 2.569 287 A HA 1.121 5.443 4.320 0.003 0.000 0.290 287 A C -0.111 177.500 177.584 0.045 0.000 1.136 287 A CA 0.215 52.304 52.037 0.088 0.000 0.710 287 A CB 1.259 20.287 19.000 0.046 0.000 1.303 287 A HN 2.084 nan 8.150 nan 0.000 0.413 288 A N -0.703 122.126 122.820 0.015 0.000 2.384 288 A HA 0.945 5.266 4.320 0.003 0.000 0.312 288 A C 0.080 177.673 177.584 0.016 0.000 1.113 288 A CA -0.113 51.946 52.037 0.036 0.000 0.779 288 A CB 1.591 20.592 19.000 0.001 0.000 1.307 288 A HN 2.217 nan 8.150 nan 0.000 0.436 289 G N -1.196 107.672 108.800 0.114 0.000 2.680 289 G HA2 0.827 4.789 3.960 0.003 0.000 0.290 289 G HA3 0.827 4.789 3.960 0.003 0.000 0.290 289 G C -0.933 174.104 174.900 0.228 0.000 1.355 289 G CA -0.054 45.139 45.100 0.154 0.000 0.903 289 G HN 1.815 nan 8.290 nan 0.000 0.474 290 A N -1.008 121.981 122.820 0.282 0.000 2.455 290 A HA 0.936 5.258 4.320 0.003 0.000 0.300 290 A C -0.462 177.340 177.584 0.362 0.000 1.040 290 A CA -0.012 52.233 52.037 0.347 0.000 0.697 290 A CB 1.646 20.864 19.000 0.363 0.000 1.265 290 A HN 2.174 nan 8.150 nan 0.000 0.407 291 A N 1.127 124.099 122.820 0.253 0.000 2.371 291 A HA 0.786 5.108 4.320 0.003 0.000 0.311 291 A C -1.381 176.343 177.584 0.233 0.000 1.068 291 A CA -0.393 51.657 52.037 0.020 0.000 0.744 291 A CB 0.865 19.637 19.000 -0.379 0.000 1.239 291 A HN 1.480 nan 8.150 nan 0.000 0.435 292 F N 2.469 122.484 119.950 0.108 0.000 2.444 292 F HA 0.696 5.225 4.527 0.003 0.000 0.342 292 F C -1.261 174.640 175.800 0.168 0.000 1.121 292 F CA -0.642 57.481 58.000 0.205 0.000 0.997 292 F CB 1.356 40.559 39.000 0.339 0.000 1.130 292 F HN 0.598 nan 8.300 nan 0.000 0.454 293 Y N 3.475 123.675 120.300 -0.168 0.000 2.504 293 Y HA 0.491 5.043 4.550 0.004 0.000 0.344 293 Y C -1.084 174.619 175.900 -0.327 0.000 1.023 293 Y CA -1.059 56.907 58.100 -0.224 0.000 1.020 293 Y CB 2.066 40.249 38.460 -0.460 0.000 1.282 293 Y HN 0.530 nan 8.280 nan 0.000 0.454 294 T N 6.926 120.999 114.554 -0.801 0.000 2.756 294 T HA 0.389 4.741 4.350 0.003 0.000 0.290 294 T C -0.701 173.374 174.700 -1.042 0.000 0.985 294 T CA -0.269 61.468 62.100 -0.606 0.000 0.955 294 T CB -0.276 68.446 68.868 -0.243 0.000 0.930 294 T HN 0.357 nan 8.240 nan 0.000 0.451 295 F N 2.378 121.980 119.950 -0.581 0.000 2.529 295 F HA 0.140 4.669 4.527 0.003 0.000 0.365 295 F C 1.801 177.467 175.800 -0.223 0.000 1.102 295 F CA 0.217 57.982 58.000 -0.392 0.000 1.271 295 F CB 0.779 39.663 39.000 -0.192 0.000 1.120 295 F HN 0.602 nan 8.300 nan 0.000 0.579 296 Q N 0.963 120.790 119.800 0.044 0.000 2.245 296 Q HA 0.173 4.514 4.340 0.003 0.000 0.236 296 Q C -0.366 175.655 176.000 0.036 0.000 0.842 296 Q CA 0.065 55.879 55.803 0.017 0.000 0.945 296 Q CB 1.053 29.773 28.738 -0.030 0.000 1.122 296 Q HN 0.563 nan 8.270 nan 0.000 0.506 297 Q N 1.090 120.999 119.800 0.182 0.000 2.359 297 Q HA 0.419 4.761 4.340 0.003 0.000 0.274 297 Q C -2.611 173.597 176.000 0.346 0.000 1.074 297 Q CA -1.886 53.978 55.803 0.102 0.000 0.810 297 Q CB 2.708 31.401 28.738 -0.074 0.000 1.342 297 Q HN -0.016 nan 8.270 nan 0.000 0.427 298 P HA 0.516 nan 4.420 nan 0.000 0.276 298 P C -0.018 177.517 177.300 0.392 0.000 1.261 298 P CA 0.254 63.553 63.100 0.331 0.000 0.800 298 P CB 1.146 33.008 31.700 0.270 0.000 1.066 299 G N -0.486 108.499 108.800 0.308 0.000 2.353 299 G HA2 -0.038 3.924 3.960 0.003 0.000 0.615 299 G HA3 -0.038 3.924 3.960 0.003 0.000 0.615 299 G C -1.530 173.526 174.900 0.259 0.000 1.280 299 G CA -0.631 44.606 45.100 0.227 0.000 1.000 299 G HN 0.667 nan 8.290 nan 0.000 0.516 300 I N 0.344 120.992 120.570 0.131 0.000 2.365 300 I HA 0.685 4.857 4.170 0.003 0.000 0.291 300 I C -0.597 175.604 176.117 0.140 0.000 1.004 300 I CA -0.942 60.443 61.300 0.142 0.000 1.311 300 I CB 0.560 38.544 38.000 -0.026 0.000 1.401 300 I HN 0.494 nan 8.210 nan 0.000 0.491 301 Y N 5.400 125.789 120.300 0.149 0.000 2.524 301 Y HA 0.701 5.252 4.550 0.003 0.000 0.344 301 Y C 0.259 176.319 175.900 0.267 0.000 1.012 301 Y CA -0.821 57.416 58.100 0.227 0.000 1.068 301 Y CB 1.900 40.566 38.460 0.343 0.000 1.249 301 Y HN 0.558 nan 8.280 nan 0.000 0.468 302 A N 1.622 124.719 122.820 0.461 0.000 2.325 302 A HA 0.668 4.990 4.320 0.003 0.000 0.333 302 A C -2.187 175.726 177.584 0.547 0.000 1.155 302 A CA -0.617 51.738 52.037 0.530 0.000 0.814 302 A CB 0.684 19.968 19.000 0.473 0.000 1.206 302 A HN 0.693 nan 8.150 nan 0.000 0.482 303 Y N 2.146 122.678 120.300 0.387 0.000 2.326 303 Y HA 0.534 5.086 4.550 0.003 0.000 0.329 303 Y C -0.511 175.559 175.900 0.283 0.000 0.973 303 Y CA -0.695 57.586 58.100 0.301 0.000 1.162 303 Y CB 1.628 40.299 38.460 0.351 0.000 1.147 303 Y HN 0.921 nan 8.280 nan 0.000 0.456 304 V N 2.782 122.601 119.914 -0.158 0.000 3.160 304 V HA 0.603 4.725 4.120 0.003 0.000 0.310 304 V C -1.115 174.879 176.094 -0.166 0.000 1.181 304 V CA -1.178 61.073 62.300 -0.082 0.000 1.047 304 V CB 1.998 33.705 31.823 -0.195 0.000 1.068 304 V HN 0.816 nan 8.190 nan 0.000 0.441 305 N N 0.947 119.603 118.700 -0.074 0.000 2.422 305 N HA 0.166 4.908 4.740 0.003 0.000 0.264 305 N C 0.310 175.745 175.510 -0.125 0.000 1.063 305 N CA -0.010 52.983 53.050 -0.095 0.000 0.959 305 N CB 0.444 38.883 38.487 -0.080 0.000 1.087 305 N HN 0.950 nan 8.380 nan 0.000 0.483 306 H N 3.039 122.010 119.070 -0.164 0.000 2.612 306 H HA 0.019 4.577 4.556 0.003 0.000 0.285 306 H C -0.314 174.963 175.328 -0.085 0.000 1.066 306 H CA 0.143 56.113 56.048 -0.131 0.000 1.180 306 H CB -0.085 29.573 29.762 -0.172 0.000 1.312 306 H HN 0.529 nan 8.280 nan 0.000 0.606 307 N N 1.357 120.059 118.700 0.004 0.000 2.437 307 N HA -0.006 4.736 4.740 0.003 0.000 0.243 307 N C 1.017 176.485 175.510 -0.070 0.000 1.041 307 N CA -0.236 52.818 53.050 0.006 0.000 0.940 307 N CB 0.527 39.011 38.487 -0.006 0.000 1.133 307 N HN 0.304 nan 8.380 nan 0.000 0.506 308 L N 3.693 124.879 121.223 -0.063 0.000 2.353 308 L HA -0.079 4.262 4.340 0.003 0.000 0.220 308 L C 1.899 178.783 176.870 0.023 0.000 1.133 308 L CA 0.726 55.543 54.840 -0.038 0.000 0.798 308 L CB -0.109 41.962 42.059 0.020 0.000 0.922 308 L HN 0.590 nan 8.230 nan 0.000 0.445 309 I N -0.410 120.155 120.570 -0.008 0.000 2.286 309 I HA -0.206 3.965 4.170 0.003 0.000 0.245 309 I C 2.358 178.435 176.117 -0.067 0.000 1.104 309 I CA 1.125 62.418 61.300 -0.011 0.000 1.397 309 I CB -0.207 37.784 38.000 -0.014 0.000 1.072 309 I HN 0.246 nan 8.210 nan 0.000 0.417 310 E N 1.143 121.282 120.200 -0.101 0.000 2.110 310 E HA -0.200 4.152 4.350 0.003 0.000 0.193 310 E C 2.325 178.770 176.600 -0.258 0.000 0.988 310 E CA 1.314 57.621 56.400 -0.155 0.000 0.804 310 E CB -0.147 29.471 29.700 -0.137 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.511 123.130 122.820 -0.334 0.000 1.872 311 A HA -0.083 4.239 4.320 0.003 0.000 0.214 311 A C 1.696 178.859 177.584 -0.702 0.000 1.187 311 A CA 1.047 52.715 52.037 -0.616 0.000 0.614 311 A CB -0.442 18.053 19.000 -0.842 0.000 0.826 311 A HN 0.197 nan 8.150 nan 0.000 0.442 312 F N -1.154 118.724 119.950 -0.119 0.000 2.731 312 F HA 0.200 4.728 4.527 0.003 0.000 0.298 312 F C 2.211 177.961 175.800 -0.083 0.000 1.106 312 F CA 0.270 58.216 58.000 -0.090 0.000 1.329 312 F CB 0.546 39.503 39.000 -0.072 0.000 1.100 312 F HN 0.117 nan 8.300 nan 0.000 0.592 313 E N -0.427 119.786 120.200 0.022 0.000 2.290 313 E HA 0.136 4.488 4.350 0.003 0.000 0.199 313 E C 1.732 178.284 176.600 -0.081 0.000 0.912 313 E CA 0.508 56.900 56.400 -0.013 0.000 0.924 313 E CB 0.198 29.888 29.700 -0.016 0.000 0.901 313 E HN 0.245 nan 8.360 nan 0.000 0.487 314 L N -0.730 120.417 121.223 -0.127 0.000 2.513 314 L HA 0.277 4.618 4.340 0.003 0.000 0.222 314 L C 1.449 178.212 176.870 -0.179 0.000 1.096 314 L CA 1.158 55.898 54.840 -0.167 0.000 0.857 314 L CB 0.363 42.325 42.059 -0.162 0.000 1.026 314 L HN 0.289 nan 8.230 nan 0.000 0.469 315 G N -1.349 107.316 108.800 -0.225 0.000 2.205 315 G HA2 -0.141 3.821 3.960 0.003 0.000 0.180 315 G HA3 -0.141 3.821 3.960 0.003 0.000 0.180 315 G C 0.633 175.246 174.900 -0.477 0.000 1.004 315 G CA -0.090 44.852 45.100 -0.263 0.000 0.670 315 G HN 0.441 nan 8.290 nan 0.000 0.496 316 A N 0.287 122.740 122.820 -0.611 0.000 3.118 316 A HA 0.837 5.159 4.320 0.003 0.000 0.256 316 A C 0.695 177.723 177.584 -0.927 0.000 1.667 316 A CA 1.159 52.552 52.037 -1.073 0.000 1.338 316 A CB -0.671 17.870 19.000 -0.766 0.000 1.127 316 A HN 2.005 nan 8.150 nan 0.000 0.634 317 A N 0.399 122.826 122.820 -0.655 0.000 2.427 317 A HA 0.825 5.147 4.320 0.003 0.000 0.298 317 A C -0.150 177.483 177.584 0.082 0.000 1.036 317 A CA 0.179 52.090 52.037 -0.211 0.000 0.701 317 A CB 1.101 19.859 19.000 -0.404 0.000 1.250 317 A HN 1.620 nan 8.150 nan 0.000 0.412 318 A N 1.700 124.733 122.820 0.356 0.000 2.387 318 A HA 0.919 5.241 4.320 0.003 0.000 0.298 318 A C -0.619 177.112 177.584 0.244 0.000 1.165 318 A CA -0.543 51.616 52.037 0.203 0.000 0.814 318 A CB 0.969 20.091 19.000 0.204 0.000 1.357 318 A HN 0.967 nan 8.150 nan 0.000 0.443 319 H N -1.493 117.609 119.070 0.053 0.000 2.797 319 H HA 0.613 5.171 4.556 0.003 0.000 0.372 319 H C -1.814 173.462 175.328 -0.087 0.000 1.168 319 H CA -0.436 55.675 56.048 0.105 0.000 1.163 319 H CB 2.051 31.868 29.762 0.091 0.000 1.778 319 H HN 0.504 nan 8.280 nan 0.000 0.551 320 F N 1.450 121.525 119.950 0.208 0.000 2.520 320 F HA 0.265 4.794 4.527 0.003 0.000 0.322 320 F C -0.148 175.695 175.800 0.072 0.000 1.103 320 F CA -0.834 57.181 58.000 0.025 0.000 0.926 320 F CB 1.794 40.756 39.000 -0.063 0.000 1.154 320 F HN 0.170 nan 8.300 nan 0.000 0.453 321 K N 4.085 124.575 120.400 0.150 0.000 2.339 321 K HA 0.576 4.898 4.320 0.003 0.000 0.264 321 K C -1.776 174.867 176.600 0.072 0.000 0.986 321 K CA -0.345 56.019 56.287 0.128 0.000 0.866 321 K CB 1.196 33.744 32.500 0.081 0.000 1.103 321 K HN 0.460 nan 8.250 nan 0.000 0.441 322 V N 3.972 123.946 119.914 0.099 0.000 2.448 322 V HA 0.372 4.494 4.120 0.003 0.000 0.295 322 V C 0.372 176.513 176.094 0.079 0.000 1.025 322 V CA -0.843 61.456 62.300 -0.000 0.000 0.859 322 V CB 1.550 33.330 31.823 -0.072 0.000 0.988 322 V HN 0.896 nan 8.190 nan 0.000 0.431 323 T N 1.273 115.853 114.554 0.044 0.000 2.902 323 T HA 0.904 5.256 4.350 0.003 0.000 0.280 323 T C 0.265 175.014 174.700 0.081 0.000 0.992 323 T CA 0.159 62.301 62.100 0.070 0.000 1.015 323 T CB 1.737 70.636 68.868 0.052 0.000 1.044 323 T HN 1.790 nan 8.240 nan 0.000 0.520 324 G N 0.177 109.033 108.800 0.093 0.000 2.347 324 G HA2 0.155 4.117 3.960 0.003 0.000 0.341 324 G HA3 0.155 4.117 3.960 0.003 0.000 0.341 324 G C -1.353 173.622 174.900 0.124 0.000 1.287 324 G CA -0.757 44.400 45.100 0.094 0.000 0.984 324 G HN 1.001 nan 8.290 nan 0.000 0.526 325 E N 0.052 120.317 120.200 0.109 0.000 2.259 325 E HA 0.328 4.680 4.350 0.003 0.000 0.281 325 E C 0.058 176.753 176.600 0.158 0.000 1.027 325 E CA -0.891 55.589 56.400 0.133 0.000 0.838 325 E CB 0.695 30.449 29.700 0.089 0.000 1.066 325 E HN 0.562 nan 8.360 nan 0.000 0.401 326 W N 5.350 126.683 121.300 0.055 0.000 2.181 326 W HA 0.068 4.729 4.660 0.002 0.000 0.335 326 W C -0.568 175.983 176.519 0.053 0.000 1.310 326 W CA -0.167 57.213 57.345 0.058 0.000 1.226 326 W CB 0.795 30.282 29.460 0.045 0.000 1.155 326 W HN 0.502 nan 8.180 nan 0.000 0.565 327 N N 4.483 122.716 118.700 -0.777 0.000 2.546 327 N HA 0.026 4.768 4.740 0.003 0.000 0.238 327 N C 0.286 175.523 175.510 -0.454 0.000 0.984 327 N CA -0.055 52.730 53.050 -0.442 0.000 0.935 327 N CB 0.592 38.867 38.487 -0.353 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.510 328 D N 1.523 121.901 120.400 -0.037 0.000 2.312 328 D HA -0.132 4.510 4.640 0.003 0.000 0.211 328 D C 0.782 177.125 176.300 0.072 0.000 0.964 328 D CA 0.606 54.703 54.000 0.161 0.000 0.877 328 D CB 0.479 41.422 40.800 0.238 0.000 0.924 328 D HN 0.624 nan 8.370 nan 0.000 0.515 329 D N 0.844 121.246 120.400 0.003 0.000 2.097 329 D HA -0.086 4.555 4.640 0.003 0.000 0.197 329 D C 2.299 178.593 176.300 -0.010 0.000 0.984 329 D CA 0.628 54.630 54.000 0.003 0.000 0.826 329 D CB -0.123 40.669 40.800 -0.012 0.000 0.973 329 D HN 0.148 nan 8.370 nan 0.000 0.460 330 L N -1.072 120.111 121.223 -0.067 0.000 2.093 330 L HA 0.032 4.374 4.340 0.003 0.000 0.208 330 L C 1.286 178.149 176.870 -0.012 0.000 1.085 330 L CA 0.565 55.366 54.840 -0.064 0.000 0.755 330 L CB -0.095 41.881 42.059 -0.138 0.000 0.904 330 L HN 0.181 nan 8.230 nan 0.000 0.435 331 M N -1.452 118.156 119.600 0.014 0.000 2.373 331 M HA 0.305 4.787 4.480 0.003 0.000 0.290 331 M C -1.493 175.043 176.300 0.393 0.000 1.143 331 M CA -0.134 55.279 55.300 0.187 0.000 0.949 331 M CB 2.359 35.107 32.600 0.247 0.000 1.756 331 M HN -0.251 nan 8.290 nan 0.000 0.494 332 T N 1.426 116.155 114.554 0.292 0.000 2.932 332 T HA 0.385 4.737 4.350 0.003 0.000 0.318 332 T C -1.588 173.194 174.700 0.136 0.000 1.265 332 T CA -0.376 61.884 62.100 0.265 0.000 1.036 332 T CB 1.874 70.867 68.868 0.210 0.000 1.209 332 T HN 0.667 nan 8.240 nan 0.000 0.484 333 S N 3.157 118.898 115.700 0.068 0.000 2.411 333 S HA 0.296 4.767 4.470 0.003 0.000 0.304 333 S C 1.420 176.034 174.600 0.024 0.000 1.098 333 S CA -0.626 57.588 58.200 0.022 0.000 1.068 333 S CB -0.040 63.141 63.200 -0.031 0.000 1.032 333 S HN 0.542 nan 8.310 nan 0.000 0.511 334 V N 5.097 125.031 119.914 0.032 0.000 2.427 334 V HA 0.071 4.192 4.120 0.003 0.000 0.248 334 V C 0.640 176.742 176.094 0.014 0.000 1.051 334 V CA 1.148 63.464 62.300 0.027 0.000 1.048 334 V CB -0.386 31.455 31.823 0.030 0.000 0.666 334 V HN 0.742 nan 8.190 nan 0.000 0.456 335 L N 0.049 121.277 121.223 0.008 0.000 2.491 335 L HA 0.755 5.097 4.340 0.003 0.000 0.267 335 L C -0.089 176.776 176.870 -0.007 0.000 0.971 335 L CA -0.457 54.384 54.840 0.000 0.000 0.857 335 L CB 1.017 43.078 42.059 0.002 0.000 1.226 335 L HN 0.022 nan 8.230 nan 0.000 0.408 336 A N 5.548 128.359 122.820 -0.015 0.000 2.425 336 A HA 0.594 4.916 4.320 0.003 0.000 0.242 336 A C -2.204 175.368 177.584 -0.020 0.000 1.077 336 A CA -0.899 51.123 52.037 -0.024 0.000 0.781 336 A CB -0.725 18.255 19.000 -0.033 0.000 1.020 336 A HN 0.674 nan 8.150 nan 0.000 0.494 337 P HA 0.072 nan 4.420 nan 0.000 0.257 337 P C -0.465 176.825 177.300 -0.017 0.000 1.162 337 P CA 1.004 64.093 63.100 -0.019 0.000 0.762 337 P CB 0.220 31.906 31.700 -0.023 0.000 0.753 338 S N 1.490 117.182 115.700 -0.013 0.000 2.550 338 S HA 0.706 5.177 4.470 0.003 0.000 0.270 338 S C 0.211 174.805 174.600 -0.010 0.000 1.145 338 S CA -0.757 57.436 58.200 -0.012 0.000 0.852 338 S CB 1.257 64.451 63.200 -0.010 0.000 1.119 338 S HN 0.481 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 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