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 2ii1_1_B DATA FIRST_RESID 2 DATA SEQUENCE IRLSNENTIF FXDKENVPIA SCQSGDTVIF ETKDCFSDQI TNEEQALTSI DATA SEQUENCE DFNRVNPATG PLYVEGARRG DXLEIEILDI KVGKQGVXTA APGLGALGES DATA SEQUENCE LNSPTTKLFP IEGDDVVYST GLRLPLQPXI GVIGTAPPGE PINNGTPGPH DATA SEQUENCE GGNLDTKDIK PGTTVYLPVE VDGALLALGD LHAAXGDGEI LICGVEIAGT DATA SEQUENCE VTLKVNVKKE RXFPLPALKT DTHFXTIASA ETLDAAAVQA TKNXATFLAN DATA SEQUENCE RTALSIEEAG XLLSGAGDLY VSQIVNPLKT ARFSLALHYF EKLGV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.055 176.117 -0.103 0.000 1.063 2 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 2 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 3 R N 4.756 125.194 120.500 -0.104 0.000 2.437 3 R HA 0.780 5.120 4.340 0.000 0.000 0.310 3 R C -1.644 174.566 176.300 -0.150 0.000 0.955 3 R CA -0.752 55.279 56.100 -0.115 0.000 0.851 3 R CB 1.500 31.760 30.300 -0.067 0.000 1.161 3 R HN 0.426 nan 8.270 nan 0.000 0.446 4 L N 3.664 124.758 121.223 -0.216 0.000 2.298 4 L HA 0.333 4.673 4.340 0.000 0.000 0.284 4 L C 0.134 176.933 176.870 -0.119 0.000 1.013 4 L CA -0.076 54.629 54.840 -0.225 0.000 0.824 4 L CB 1.530 43.315 42.059 -0.457 0.000 1.221 4 L HN 0.693 nan 8.230 nan 0.000 0.418 5 S N 1.331 116.987 115.700 -0.073 0.000 2.603 5 S HA 0.168 4.638 4.470 0.000 0.000 0.268 5 S C 0.996 175.585 174.600 -0.019 0.000 1.317 5 S CA -0.303 57.876 58.200 -0.036 0.000 1.012 5 S CB 0.656 63.839 63.200 -0.027 0.000 0.926 5 S HN 0.670 nan 8.310 nan 0.000 0.539 6 N N 0.449 119.147 118.700 -0.003 0.000 2.521 6 N HA -0.044 4.697 4.740 0.000 0.000 0.188 6 N C 0.676 176.185 175.510 -0.001 0.000 1.146 6 N CA 0.438 53.490 53.050 0.003 0.000 0.893 6 N CB -0.492 38.002 38.487 0.012 0.000 0.975 6 N HN 0.833 nan 8.380 nan 0.000 0.451 7 E N -0.414 119.785 120.200 -0.002 0.000 2.435 7 E HA 0.075 4.425 4.350 0.000 0.000 0.195 7 E C -0.327 176.271 176.600 -0.003 0.000 1.029 7 E CA 0.219 56.622 56.400 0.004 0.000 0.865 7 E CB 0.036 29.739 29.700 0.005 0.000 0.833 7 E HN 0.347 nan 8.360 nan 0.000 0.510 8 N N 1.928 120.617 118.700 -0.017 0.000 2.936 8 N HA 0.077 4.817 4.740 0.000 0.000 0.243 8 N C -0.773 174.709 175.510 -0.046 0.000 1.149 8 N CA 0.101 53.136 53.050 -0.024 0.000 0.914 8 N CB 1.291 39.764 38.487 -0.023 0.000 1.179 8 N HN 0.039 nan 8.380 nan 0.000 0.502 9 T N -1.642 112.858 114.554 -0.089 0.000 2.930 9 T HA 0.816 5.167 4.350 0.000 0.000 0.290 9 T C 0.299 174.821 174.700 -0.297 0.000 1.052 9 T CA -0.836 61.147 62.100 -0.195 0.000 1.017 9 T CB 1.672 70.373 68.868 -0.277 0.000 1.137 9 T HN 0.239 nan 8.240 nan 0.000 0.511 10 I N -2.086 118.260 120.570 -0.373 0.000 2.892 10 I HA 0.696 4.866 4.170 0.000 0.000 0.306 10 I C -0.841 174.973 176.117 -0.505 0.000 1.078 10 I CA -1.519 59.611 61.300 -0.284 0.000 1.032 10 I CB 1.925 39.899 38.000 -0.044 0.000 1.229 10 I HN 0.574 nan 8.210 nan 0.000 0.435 11 F N 1.551 121.590 119.950 0.148 0.000 2.746 11 F HA 0.470 4.998 4.527 0.000 0.000 0.320 11 F C -0.195 175.492 175.800 -0.188 0.000 1.097 11 F CA -0.200 57.815 58.000 0.024 0.000 1.195 11 F CB 0.409 39.444 39.000 0.058 0.000 1.056 11 F HN 0.264 nan 8.300 nan 0.000 0.562 15 K N 1.847 122.258 120.400 0.018 0.000 2.288 15 K HA -0.007 4.313 4.320 0.000 0.000 0.201 15 K C 0.529 177.149 176.600 0.033 0.000 1.048 15 K CA 0.755 57.058 56.287 0.025 0.000 0.956 15 K CB 0.334 32.844 32.500 0.016 0.000 0.746 15 K HN 0.185 nan 8.250 nan 0.000 0.461 16 E N 1.236 121.449 120.200 0.021 0.000 2.478 16 E HA 0.051 4.402 4.350 0.000 0.000 0.194 16 E C -0.271 176.344 176.600 0.026 0.000 1.045 16 E CA 0.049 56.460 56.400 0.019 0.000 0.868 16 E CB -0.143 29.557 29.700 0.000 0.000 0.885 16 E HN 0.302 nan 8.360 nan 0.000 0.505 17 N N 1.238 119.960 118.700 0.038 0.000 2.447 17 N HA -0.009 4.731 4.740 0.000 0.000 0.263 17 N C -0.266 175.274 175.510 0.050 0.000 1.226 17 N CA 0.149 53.226 53.050 0.045 0.000 0.906 17 N CB 0.971 39.493 38.487 0.058 0.000 1.060 17 N HN -0.179 nan 8.380 nan 0.000 0.468 18 V N 5.374 125.311 119.914 0.039 0.000 2.572 18 V HA 0.141 4.261 4.120 0.000 0.000 0.291 18 V C -1.594 174.526 176.094 0.044 0.000 1.039 18 V CA -1.128 61.194 62.300 0.036 0.000 1.055 18 V CB 0.717 32.551 31.823 0.017 0.000 0.969 18 V HN 0.604 nan 8.190 nan 0.000 0.482 19 P HA 0.199 nan 4.420 nan 0.000 0.275 19 P C 0.710 178.029 177.300 0.032 0.000 1.227 19 P CA -0.155 62.990 63.100 0.075 0.000 0.781 19 P CB 0.908 32.695 31.700 0.145 0.000 0.906 20 I N -0.626 119.956 120.570 0.020 0.000 3.228 20 I HA 0.399 4.569 4.170 0.000 0.000 0.279 20 I C 0.661 176.763 176.117 -0.026 0.000 1.221 20 I CA 0.211 61.505 61.300 -0.009 0.000 1.458 20 I CB 0.052 38.039 38.000 -0.022 0.000 1.105 20 I HN 0.209 nan 8.210 nan 0.000 0.445 21 A N 0.086 122.895 122.820 -0.018 0.000 2.587 21 A HA 0.814 5.134 4.320 0.000 0.000 0.293 21 A C -0.751 176.844 177.584 0.019 0.000 1.087 21 A CA -0.462 51.557 52.037 -0.030 0.000 0.692 21 A CB 1.613 20.561 19.000 -0.087 0.000 1.291 21 A HN 0.113 nan 8.150 nan 0.000 0.407 22 S N -0.889 114.822 115.700 0.018 0.000 2.600 22 S HA 0.795 5.266 4.470 0.000 0.000 0.300 22 S C -0.374 174.253 174.600 0.045 0.000 1.087 22 S CA -0.025 58.218 58.200 0.070 0.000 0.965 22 S CB 1.303 64.530 63.200 0.045 0.000 1.089 22 S HN 1.852 nan 8.310 nan 0.000 0.496 23 C N 1.241 120.585 119.300 0.074 0.000 3.323 23 C HA 0.752 5.212 4.460 0.000 0.000 0.324 23 C C -1.429 173.597 174.990 0.059 0.000 1.428 23 C CA -0.932 58.112 59.018 0.045 0.000 1.368 23 C CB 0.944 28.699 27.740 0.025 0.000 1.731 23 C HN 0.658 nan 8.230 nan 0.000 0.455 24 Q N 1.168 120.991 119.800 0.038 0.000 2.205 24 Q HA 0.426 4.766 4.340 0.000 0.000 0.249 24 Q C 0.167 176.184 176.000 0.029 0.000 0.948 24 Q CA -0.009 55.816 55.803 0.037 0.000 0.895 24 Q CB 1.623 30.377 28.738 0.027 0.000 1.249 24 Q HN 0.911 nan 8.270 nan 0.000 0.458 25 S N -0.283 115.432 115.700 0.025 0.000 2.544 25 S HA 0.280 4.750 4.470 0.000 0.000 0.290 25 S C 0.993 175.603 174.600 0.017 0.000 1.276 25 S CA 1.250 59.461 58.200 0.018 0.000 1.075 25 S CB -0.359 62.850 63.200 0.016 0.000 0.849 25 S HN 0.815 nan 8.310 nan 0.000 0.494 26 G N 4.035 112.845 108.800 0.015 0.000 2.176 26 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 26 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 26 G C -0.286 174.623 174.900 0.014 0.000 0.986 26 G CA 0.040 45.148 45.100 0.014 0.000 0.643 26 G HN 0.684 nan 8.290 nan 0.000 0.522 27 D N 0.953 121.363 120.400 0.016 0.000 2.304 27 D HA 0.547 5.187 4.640 0.000 0.000 0.247 27 D C 0.490 176.801 176.300 0.018 0.000 1.089 27 D CA 0.508 54.517 54.000 0.014 0.000 0.910 27 D CB 1.153 41.960 40.800 0.012 0.000 1.199 27 D HN 0.034 nan 8.370 nan 0.000 0.426 28 T N 0.912 115.475 114.554 0.014 0.000 2.875 28 T HA 0.506 4.856 4.350 0.000 0.000 0.284 28 T C -0.301 174.409 174.700 0.015 0.000 0.995 28 T CA -0.482 61.631 62.100 0.021 0.000 1.060 28 T CB 0.988 69.865 68.868 0.015 0.000 0.967 28 T HN -0.013 nan 8.240 nan 0.000 0.476 29 V N 4.346 124.283 119.914 0.038 0.000 2.760 29 V HA 0.493 4.614 4.120 0.000 0.000 0.309 29 V C -0.554 175.570 176.094 0.049 0.000 1.077 29 V CA -0.882 61.419 62.300 0.001 0.000 0.910 29 V CB 2.049 33.863 31.823 -0.015 0.000 1.008 29 V HN 0.778 nan 8.190 nan 0.000 0.424 30 I N 4.282 124.830 120.570 -0.036 0.000 2.321 30 I HA 0.448 4.618 4.170 0.000 0.000 0.291 30 I C -1.034 175.042 176.117 -0.067 0.000 0.998 30 I CA -0.159 61.153 61.300 0.020 0.000 1.227 30 I CB 1.075 39.072 38.000 -0.005 0.000 1.368 30 I HN 0.402 nan 8.210 nan 0.000 0.466 31 F N 4.564 124.498 119.950 -0.027 0.000 2.404 31 F HA 0.357 4.884 4.527 0.000 0.000 0.354 31 F C 0.663 176.444 175.800 -0.031 0.000 1.122 31 F CA -0.636 57.345 58.000 -0.032 0.000 1.080 31 F CB 0.874 39.849 39.000 -0.041 0.000 1.131 31 F HN 0.413 nan 8.300 nan 0.000 0.471 32 E N 1.356 121.615 120.200 0.098 0.000 2.301 32 E HA 0.432 4.782 4.350 0.000 0.000 0.275 32 E C -0.272 176.368 176.600 0.066 0.000 1.030 32 E CA -0.522 55.915 56.400 0.061 0.000 0.852 32 E CB 1.303 31.016 29.700 0.021 0.000 1.060 32 E HN 0.596 nan 8.360 nan 0.000 0.401 33 T N -0.025 114.553 114.554 0.041 0.000 2.876 33 T HA 0.411 4.762 4.350 0.000 0.000 0.289 33 T C -0.347 174.358 174.700 0.009 0.000 1.014 33 T CA -1.168 60.943 62.100 0.019 0.000 0.986 33 T CB 1.385 70.249 68.868 -0.006 0.000 1.021 33 T HN 0.191 nan 8.240 nan 0.000 0.458 34 K N 2.012 122.415 120.400 0.004 0.000 2.098 34 K HA 0.389 4.709 4.320 0.000 0.000 0.257 34 K C 0.141 176.740 176.600 -0.002 0.000 0.999 34 K CA -0.886 55.410 56.287 0.016 0.000 0.924 34 K CB 0.559 33.078 32.500 0.033 0.000 1.028 34 K HN 0.865 nan 8.250 nan 0.000 0.466 35 D N -0.396 120.012 120.400 0.013 0.000 2.369 35 D HA -0.072 4.568 4.640 0.000 0.000 0.241 35 D C 1.037 177.275 176.300 -0.103 0.000 1.271 35 D CA -0.648 53.333 54.000 -0.032 0.000 0.942 35 D CB 0.369 41.188 40.800 0.030 0.000 1.129 35 D HN 0.669 nan 8.370 nan 0.000 0.476 36 C N -1.175 117.950 119.300 -0.292 0.000 2.511 36 C HA 0.229 4.689 4.460 0.000 0.000 0.277 36 C C 1.312 176.090 174.990 -0.353 0.000 1.451 36 C CA -0.685 58.138 59.018 -0.324 0.000 1.735 36 C CB -1.984 25.559 27.740 -0.329 0.000 1.704 36 C HN 0.447 nan 8.230 nan 0.000 0.571 37 F N 1.038 121.022 119.950 0.057 0.000 2.641 37 F HA 0.330 4.857 4.527 0.000 0.000 0.302 37 F C 1.495 177.308 175.800 0.022 0.000 1.098 37 F CA -0.093 57.918 58.000 0.019 0.000 1.318 37 F CB -1.016 37.978 39.000 -0.010 0.000 1.035 37 F HN 0.151 nan 8.300 nan 0.000 0.551 38 S N 1.463 117.262 115.700 0.166 0.000 3.631 38 S HA -0.235 4.235 4.470 0.000 0.000 0.366 38 S C 0.134 174.812 174.600 0.129 0.000 0.993 38 S CA 0.637 58.927 58.200 0.149 0.000 1.167 38 S CB -1.397 61.912 63.200 0.182 0.000 0.909 38 S HN 0.673 nan 8.310 nan 0.000 0.478 39 D N -0.876 119.610 120.400 0.145 0.000 2.931 39 D HA -0.235 4.405 4.640 0.000 0.000 0.228 39 D C 0.988 177.348 176.300 0.099 0.000 1.180 39 D CA 1.547 55.623 54.000 0.126 0.000 0.784 39 D CB -0.991 39.858 40.800 0.083 0.000 1.093 39 D HN 0.775 nan 8.370 nan 0.000 0.421 40 Q N -0.560 119.303 119.800 0.106 0.000 2.230 40 Q HA 0.071 4.411 4.340 0.000 0.000 0.202 40 Q C 1.086 177.075 176.000 -0.018 0.000 0.963 40 Q CA 0.658 56.478 55.803 0.029 0.000 0.866 40 Q CB 0.477 29.212 28.738 -0.005 0.000 0.931 40 Q HN 0.484 nan 8.270 nan 0.000 0.452 41 I N 1.459 122.017 120.570 -0.020 0.000 2.297 41 I HA 0.064 4.234 4.170 0.000 0.000 0.291 41 I C 0.600 176.702 176.117 -0.026 0.000 1.033 41 I CA 0.007 61.245 61.300 -0.104 0.000 1.253 41 I CB 1.319 39.129 38.000 -0.317 0.000 1.396 41 I HN 0.103 nan 8.210 nan 0.000 0.476 42 T N 0.667 115.204 114.554 -0.029 0.000 2.986 42 T HA 0.180 4.530 4.350 0.000 0.000 0.264 42 T C 0.206 174.896 174.700 -0.016 0.000 0.964 42 T CA -0.357 61.740 62.100 -0.006 0.000 0.895 42 T CB -0.115 68.753 68.868 0.000 0.000 1.163 42 T HN 0.631 nan 8.240 nan 0.000 0.517 43 N N 0.166 118.845 118.700 -0.035 0.000 2.405 43 N HA 0.414 5.154 4.740 0.000 0.000 0.285 43 N C -0.009 175.470 175.510 -0.052 0.000 1.262 43 N CA -1.014 52.013 53.050 -0.038 0.000 0.773 43 N CB 1.239 39.705 38.487 -0.035 0.000 1.490 43 N HN -0.058 nan 8.380 nan 0.000 0.486 44 E N -0.852 119.315 120.200 -0.055 0.000 2.482 44 E HA -0.033 4.317 4.350 0.000 0.000 0.196 44 E C 0.222 176.787 176.600 -0.058 0.000 1.047 44 E CA 0.436 56.797 56.400 -0.064 0.000 0.869 44 E CB 0.104 29.756 29.700 -0.080 0.000 0.836 44 E HN 0.538 nan 8.360 nan 0.000 0.520 45 E N 0.610 120.779 120.200 -0.051 0.000 2.474 45 E HA 0.012 4.362 4.350 0.000 0.000 0.194 45 E C -0.034 176.538 176.600 -0.048 0.000 1.041 45 E CA 0.199 56.572 56.400 -0.044 0.000 0.874 45 E CB 0.310 29.988 29.700 -0.037 0.000 0.914 45 E HN 0.345 nan 8.360 nan 0.000 0.498 46 Q N 0.643 120.407 119.800 -0.061 0.000 2.296 46 Q HA 0.319 4.660 4.340 0.000 0.000 0.263 46 Q C -0.326 175.625 176.000 -0.082 0.000 1.026 46 Q CA -0.356 55.403 55.803 -0.074 0.000 0.912 46 Q CB 1.255 29.936 28.738 -0.096 0.000 1.198 46 Q HN 0.039 nan 8.270 nan 0.000 0.407 47 A N 2.393 125.178 122.820 -0.059 0.000 2.351 47 A HA 0.065 4.386 4.320 0.000 0.000 0.257 47 A C 0.753 178.302 177.584 -0.058 0.000 1.087 47 A CA -0.455 51.557 52.037 -0.042 0.000 0.798 47 A CB 0.356 19.351 19.000 -0.009 0.000 1.033 47 A HN 0.874 nan 8.150 nan 0.000 0.488 48 L N 2.397 123.601 121.223 -0.032 0.000 2.042 48 L HA -0.149 4.191 4.340 0.000 0.000 0.210 48 L C 2.561 179.536 176.870 0.175 0.000 1.076 48 L CA 3.116 57.963 54.840 0.011 0.000 0.749 48 L CB -0.900 41.220 42.059 0.102 0.000 0.893 48 L HN 0.888 nan 8.230 nan 0.000 0.432 49 T N -3.864 110.810 114.554 0.200 0.000 3.113 49 T HA -0.078 4.273 4.350 0.000 0.000 0.263 49 T C 1.816 176.629 174.700 0.189 0.000 1.143 49 T CA 0.872 63.152 62.100 0.300 0.000 1.090 49 T CB -0.763 68.198 68.868 0.154 0.000 0.922 49 T HN 0.528 nan 8.240 nan 0.000 0.521 50 S N 1.362 117.086 115.700 0.041 0.000 2.562 50 S HA 0.197 4.667 4.470 0.000 0.000 0.221 50 S C 0.880 175.420 174.600 -0.100 0.000 0.975 50 S CA -0.670 57.521 58.200 -0.016 0.000 0.918 50 S CB -0.910 62.270 63.200 -0.034 0.000 0.772 50 S HN 0.811 nan 8.310 nan 0.000 0.531 51 I N -0.775 119.645 120.570 -0.250 0.000 2.934 51 I HA 0.533 4.704 4.170 0.000 0.000 0.315 51 I C -0.357 175.459 176.117 -0.501 0.000 0.997 51 I CA -0.874 60.196 61.300 -0.383 0.000 1.184 51 I CB 0.525 38.265 38.000 -0.434 0.000 1.400 51 I HN -0.163 nan 8.210 nan 0.000 0.549 52 D N 2.306 122.496 120.400 -0.350 0.000 2.336 52 D HA 0.186 4.827 4.640 0.000 0.000 0.249 52 D C 0.127 176.241 176.300 -0.310 0.000 1.213 52 D CA -0.015 53.848 54.000 -0.228 0.000 0.870 52 D CB 0.434 41.162 40.800 -0.120 0.000 1.076 52 D HN 0.492 nan 8.370 nan 0.000 0.483 53 F N 2.033 121.966 119.950 -0.029 0.000 2.664 53 F HA 0.090 4.617 4.527 0.000 0.000 0.296 53 F C 2.106 177.842 175.800 -0.106 0.000 1.125 53 F CA -0.086 57.893 58.000 -0.034 0.000 1.444 53 F CB -0.067 38.927 39.000 -0.010 0.000 1.114 53 F HN 0.388 nan 8.300 nan 0.000 0.576 54 N N 0.653 119.351 118.700 -0.004 0.000 2.520 54 N HA -0.077 4.663 4.740 0.000 0.000 0.185 54 N C 0.935 176.122 175.510 -0.539 0.000 1.068 54 N CA 0.708 53.657 53.050 -0.168 0.000 0.911 54 N CB -0.095 38.327 38.487 -0.107 0.000 0.961 54 N HN 0.357 nan 8.380 nan 0.000 0.446 55 R N 0.645 120.886 120.500 -0.432 0.000 2.586 55 R HA 0.153 4.493 4.340 0.000 0.000 0.336 55 R C 0.048 176.280 176.300 -0.115 0.000 1.060 55 R CA -0.157 55.622 56.100 -0.534 0.000 1.079 55 R CB 0.690 30.890 30.300 -0.166 0.000 1.317 55 R HN -0.039 nan 8.270 nan 0.000 0.568 56 V N -2.043 117.830 119.914 -0.070 0.000 2.716 56 V HA 0.351 4.472 4.120 0.000 0.000 0.304 56 V C 0.139 176.363 176.094 0.215 0.000 1.053 56 V CA -0.807 61.566 62.300 0.121 0.000 0.984 56 V CB 1.293 33.228 31.823 0.187 0.000 1.021 56 V HN 0.495 nan 8.190 nan 0.000 0.467 57 N N 0.527 119.314 118.700 0.145 0.000 2.738 57 N HA -0.110 4.630 4.740 0.000 0.000 0.249 57 N C -2.617 172.988 175.510 0.157 0.000 1.047 57 N CA 0.642 53.754 53.050 0.103 0.000 0.707 57 N CB -1.113 37.408 38.487 0.056 0.000 0.937 57 N HN 0.835 nan 8.380 nan 0.000 0.545 58 P HA 0.188 nan 4.420 nan 0.000 0.267 58 P C -0.734 176.456 177.300 -0.184 0.000 1.205 58 P CA 0.301 63.273 63.100 -0.214 0.000 0.765 58 P CB 1.128 32.767 31.700 -0.101 0.000 0.828 59 A N 3.245 125.921 122.820 -0.241 0.000 2.342 59 A HA 0.598 4.919 4.320 0.000 0.000 0.323 59 A C -0.012 177.518 177.584 -0.091 0.000 1.125 59 A CA -0.481 51.479 52.037 -0.128 0.000 0.785 59 A CB 0.737 19.682 19.000 -0.092 0.000 1.221 59 A HN 0.427 nan 8.150 nan 0.000 0.463 60 T N 1.459 116.019 114.554 0.010 0.000 2.817 60 T HA 0.651 5.001 4.350 0.000 0.000 0.293 60 T C 0.599 175.417 174.700 0.196 0.000 0.964 60 T CA 0.861 63.014 62.100 0.089 0.000 1.085 60 T CB 0.946 69.916 68.868 0.170 0.000 0.921 60 T HN 1.970 nan 8.240 nan 0.000 0.502 61 G N 4.105 112.965 108.800 0.101 0.000 2.325 61 G HA2 0.232 4.193 3.960 0.000 0.000 0.285 61 G HA3 0.232 4.193 3.960 0.000 0.000 0.285 61 G C -3.410 171.521 174.900 0.053 0.000 1.303 61 G CA -1.146 44.024 45.100 0.116 0.000 0.970 61 G HN 0.574 nan 8.290 nan 0.000 0.490 62 P HA 0.568 nan 4.420 nan 0.000 0.282 62 P C -0.668 176.690 177.300 0.098 0.000 1.249 62 P CA -0.601 62.558 63.100 0.098 0.000 0.806 62 P CB 1.579 33.330 31.700 0.085 0.000 0.984 63 L N 3.469 124.769 121.223 0.127 0.000 2.275 63 L HA 0.423 4.763 4.340 0.000 0.000 0.288 63 L C -0.992 175.946 176.870 0.114 0.000 1.046 63 L CA -0.834 54.066 54.840 0.100 0.000 0.805 63 L CB 0.379 42.503 42.059 0.109 0.000 1.193 63 L HN 0.230 nan 8.230 nan 0.000 0.426 64 Y N 4.886 125.196 120.300 0.017 0.000 2.404 64 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 64 Y C -0.427 175.483 175.900 0.016 0.000 0.995 64 Y CA -0.222 57.888 58.100 0.017 0.000 1.201 64 Y CB 0.917 39.381 38.460 0.007 0.000 1.151 64 Y HN 0.411 nan 8.280 nan 0.000 0.517 65 V N 7.021 126.849 119.914 -0.142 0.000 2.353 65 V HA 0.142 4.263 4.120 0.000 0.000 0.264 65 V C -0.051 176.029 176.094 -0.023 0.000 1.049 65 V CA -0.776 61.499 62.300 -0.043 0.000 0.896 65 V CB 0.490 32.271 31.823 -0.070 0.000 1.025 65 V HN 0.710 nan 8.190 nan 0.000 0.475 66 E N 3.249 123.543 120.200 0.157 0.000 2.338 66 E HA 0.440 4.790 4.350 0.000 0.000 0.272 66 E C 1.221 177.876 176.600 0.090 0.000 1.029 66 E CA 0.683 57.208 56.400 0.209 0.000 0.872 66 E CB 1.094 30.907 29.700 0.187 0.000 1.015 66 E HN 0.957 nan 8.360 nan 0.000 0.417 67 G N 2.160 111.011 108.800 0.085 0.000 2.234 67 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 67 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 67 G C 0.317 175.222 174.900 0.008 0.000 0.997 67 G CA -0.091 45.034 45.100 0.041 0.000 0.623 67 G HN 0.757 nan 8.290 nan 0.000 0.514 68 A N 1.210 124.012 122.820 -0.030 0.000 2.347 68 A HA 0.728 5.048 4.320 0.000 0.000 0.287 68 A C 0.589 178.133 177.584 -0.068 0.000 1.199 68 A CA 0.110 52.106 52.037 -0.068 0.000 0.851 68 A CB 0.331 19.256 19.000 -0.125 0.000 1.118 68 A HN 0.353 nan 8.150 nan 0.000 0.525 69 R N 1.952 122.430 120.500 -0.036 0.000 2.803 69 R HA 0.386 4.726 4.340 0.000 0.000 0.276 69 R C -0.384 175.903 176.300 -0.022 0.000 0.978 69 R CA -0.987 55.101 56.100 -0.020 0.000 0.939 69 R CB 1.051 31.351 30.300 0.000 0.000 1.179 69 R HN 0.849 nan 8.270 nan 0.000 0.472 70 R N 0.031 120.523 120.500 -0.014 0.000 2.505 70 R HA -0.005 4.336 4.340 0.000 0.000 0.274 70 R C 1.098 177.390 176.300 -0.012 0.000 0.955 70 R CA 1.901 57.994 56.100 -0.011 0.000 1.109 70 R CB -0.112 30.187 30.300 -0.002 0.000 0.890 70 R HN 0.990 nan 8.270 nan 0.000 0.415 71 G N 1.855 110.647 108.800 -0.014 0.000 2.268 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.240 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.240 71 G C -0.010 174.872 174.900 -0.029 0.000 1.010 71 G CA 0.272 45.361 45.100 -0.019 0.000 0.618 71 G HN 0.619 nan 8.290 nan 0.000 0.516 75 E N 4.082 124.260 120.200 -0.037 0.000 2.114 75 E HA 0.594 4.944 4.350 0.000 0.000 0.266 75 E C -1.510 174.974 176.600 -0.193 0.000 0.896 75 E CA -0.554 55.730 56.400 -0.194 0.000 0.750 75 E CB 1.339 31.021 29.700 -0.031 0.000 1.121 75 E HN 0.497 nan 8.360 nan 0.000 0.413 76 I N 4.302 124.709 120.570 -0.273 0.000 2.420 76 I HA 0.196 4.366 4.170 0.000 0.000 0.282 76 I C -0.496 175.520 176.117 -0.168 0.000 1.019 76 I CA -0.539 60.661 61.300 -0.167 0.000 1.130 76 I CB 1.708 39.620 38.000 -0.147 0.000 1.262 76 I HN 0.435 nan 8.210 nan 0.000 0.454 77 E N 6.684 126.819 120.200 -0.108 0.000 2.152 77 E HA 0.367 4.717 4.350 0.000 0.000 0.285 77 E C -0.535 176.029 176.600 -0.060 0.000 1.043 77 E CA -0.325 56.027 56.400 -0.080 0.000 0.839 77 E CB 1.309 30.981 29.700 -0.047 0.000 1.069 77 E HN 0.484 nan 8.360 nan 0.000 0.399 78 I N 5.417 125.947 120.570 -0.067 0.000 2.329 78 I HA -0.020 4.150 4.170 0.000 0.000 0.295 78 I C 0.948 177.045 176.117 -0.034 0.000 1.109 78 I CA 0.118 61.384 61.300 -0.057 0.000 1.297 78 I CB 0.330 38.286 38.000 -0.074 0.000 1.433 78 I HN 0.576 nan 8.210 nan 0.000 0.509 79 L N 4.120 125.332 121.223 -0.019 0.000 2.202 79 L HA 0.204 4.544 4.340 0.000 0.000 0.205 79 L C 0.345 177.211 176.870 -0.007 0.000 1.083 79 L CA 0.768 55.603 54.840 -0.008 0.000 0.790 79 L CB -0.075 41.985 42.059 0.001 0.000 0.942 79 L HN 0.572 nan 8.230 nan 0.000 0.452 80 D N -1.163 119.233 120.400 -0.006 0.000 2.717 80 D HA 0.472 5.112 4.640 0.000 0.000 0.223 80 D C -1.370 174.925 176.300 -0.009 0.000 1.240 80 D CA -0.349 53.648 54.000 -0.006 0.000 0.801 80 D CB 2.122 42.923 40.800 0.002 0.000 1.556 80 D HN -0.134 nan 8.370 nan 0.000 0.462 81 I N 2.393 122.955 120.570 -0.014 0.000 2.466 81 I HA 0.346 4.516 4.170 0.000 0.000 0.289 81 I C -0.297 175.816 176.117 -0.008 0.000 1.026 81 I CA -0.793 60.497 61.300 -0.017 0.000 1.078 81 I CB 1.709 39.689 38.000 -0.034 0.000 1.249 81 I HN -0.069 nan 8.210 nan 0.000 0.429 82 K N 6.231 126.630 120.400 -0.001 0.000 2.358 82 K HA 0.529 4.849 4.320 0.000 0.000 0.260 82 K C -0.643 175.961 176.600 0.006 0.000 0.956 82 K CA -0.556 55.733 56.287 0.004 0.000 0.834 82 K CB 2.556 35.061 32.500 0.008 0.000 1.102 82 K HN 0.501 nan 8.250 nan 0.000 0.431 83 V N -0.235 119.684 119.914 0.008 0.000 2.837 83 V HA 0.706 4.826 4.120 0.000 0.000 0.310 83 V C 0.843 176.949 176.094 0.021 0.000 1.059 83 V CA -0.579 61.729 62.300 0.013 0.000 1.004 83 V CB 1.240 33.072 31.823 0.015 0.000 1.045 83 V HN 0.746 nan 8.190 nan 0.000 0.465 84 G N 1.807 110.623 108.800 0.027 0.000 2.418 84 G HA2 0.278 4.238 3.960 0.000 0.000 0.276 84 G HA3 0.278 4.238 3.960 0.000 0.000 0.276 84 G C 0.735 175.657 174.900 0.037 0.000 1.442 84 G CA 0.210 45.329 45.100 0.032 0.000 1.066 84 G HN 1.462 nan 8.290 nan 0.000 0.553 85 K N -1.843 118.581 120.400 0.040 0.000 2.358 85 K HA 0.320 4.640 4.320 0.000 0.000 0.200 85 K C 0.538 177.172 176.600 0.055 0.000 1.030 85 K CA 0.598 56.910 56.287 0.042 0.000 1.097 85 K CB 0.121 32.641 32.500 0.033 0.000 0.862 85 K HN 0.756 nan 8.250 nan 0.000 0.534 86 Q N -0.250 119.590 119.800 0.067 0.000 2.284 86 Q HA 0.538 4.878 4.340 0.000 0.000 0.269 86 Q C -0.685 175.384 176.000 0.114 0.000 1.026 86 Q CA -0.536 55.321 55.803 0.090 0.000 0.831 86 Q CB 2.119 30.901 28.738 0.073 0.000 1.322 86 Q HN 0.411 nan 8.270 nan 0.000 0.419 87 G N 1.361 110.258 108.800 0.162 0.000 2.521 87 G HA2 0.716 4.676 3.960 0.000 0.000 0.323 87 G HA3 0.716 4.676 3.960 0.000 0.000 0.323 87 G C -0.870 174.189 174.900 0.265 0.000 1.211 87 G CA -0.358 44.843 45.100 0.168 0.000 0.979 87 G HN 0.476 nan 8.290 nan 0.000 0.490 91 A N 2.360 125.218 122.820 0.064 0.000 2.274 91 A HA 0.945 5.265 4.320 0.000 0.000 0.309 91 A C 0.364 177.973 177.584 0.043 0.000 1.226 91 A CA -0.434 51.637 52.037 0.056 0.000 0.853 91 A CB 0.513 19.545 19.000 0.053 0.000 1.146 91 A HN 1.982 nan 8.150 nan 0.000 0.518 92 A N 4.496 127.342 122.820 0.043 0.000 2.385 92 A HA 0.736 5.056 4.320 0.000 0.000 0.290 92 A C -2.959 174.639 177.584 0.024 0.000 1.094 92 A CA -1.635 50.422 52.037 0.034 0.000 0.729 92 A CB 0.766 19.794 19.000 0.046 0.000 1.194 92 A HN 0.559 nan 8.150 nan 0.000 0.442 93 P HA 0.180 nan 4.420 nan 0.000 0.263 93 P C 1.224 178.528 177.300 0.005 0.000 1.168 93 P CA 2.377 65.483 63.100 0.011 0.000 0.759 93 P CB 0.569 32.274 31.700 0.008 0.000 0.782 94 G N 1.447 110.249 108.800 0.003 0.000 2.184 94 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 94 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 94 G C -0.178 174.719 174.900 -0.005 0.000 0.975 94 G CA -0.204 44.894 45.100 -0.003 0.000 0.642 94 G HN 0.467 nan 8.290 nan 0.000 0.536 95 L N -0.298 120.927 121.223 0.004 0.000 2.354 95 L HA 0.698 5.038 4.340 0.000 0.000 0.269 95 L C 1.048 177.927 176.870 0.016 0.000 1.005 95 L CA -0.311 54.534 54.840 0.009 0.000 0.819 95 L CB 1.729 43.799 42.059 0.019 0.000 1.311 95 L HN 1.183 nan 8.230 nan 0.000 0.423 96 G N 1.283 110.092 108.800 0.014 0.000 2.782 96 G HA2 -0.129 3.831 3.960 0.000 0.000 0.228 96 G HA3 -0.129 3.831 3.960 0.000 0.000 0.228 96 G C 0.544 175.450 174.900 0.011 0.000 1.372 96 G CA 0.014 45.123 45.100 0.015 0.000 0.862 96 G HN 0.963 nan 8.290 nan 0.000 0.547 97 A N -0.946 121.880 122.820 0.010 0.000 2.119 97 A HA 0.376 4.696 4.320 0.000 0.000 0.217 97 A C 2.152 179.742 177.584 0.010 0.000 1.153 97 A CA 1.856 53.898 52.037 0.008 0.000 0.692 97 A CB -0.210 18.794 19.000 0.007 0.000 0.799 97 A HN 1.014 nan 8.150 nan 0.000 0.458 98 L N -1.073 120.157 121.223 0.012 0.000 2.769 98 L HA 0.176 4.516 4.340 0.000 0.000 0.240 98 L C 2.193 179.071 176.870 0.013 0.000 1.163 98 L CA 0.227 55.075 54.840 0.014 0.000 0.962 98 L CB 0.001 42.071 42.059 0.018 0.000 1.258 98 L HN 0.414 nan 8.230 nan 0.000 0.513 99 G N 0.926 109.733 108.800 0.012 0.000 2.469 99 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 99 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 99 G C 1.260 176.164 174.900 0.008 0.000 1.136 99 G CA 0.773 45.879 45.100 0.010 0.000 0.759 99 G HN 0.432 nan 8.290 nan 0.000 0.562 100 E N 0.759 120.963 120.200 0.007 0.000 2.274 100 E HA 0.050 4.400 4.350 0.000 0.000 0.194 100 E C 2.454 179.059 176.600 0.007 0.000 0.996 100 E CA 1.072 57.475 56.400 0.006 0.000 0.840 100 E CB 0.024 29.727 29.700 0.005 0.000 0.772 100 E HN 0.407 nan 8.360 nan 0.000 0.491 101 S N 0.061 115.766 115.700 0.009 0.000 2.502 101 S HA 0.196 4.666 4.470 0.000 0.000 0.215 101 S C 0.652 175.260 174.600 0.013 0.000 1.009 101 S CA -0.262 57.944 58.200 0.011 0.000 0.908 101 S CB 0.205 63.412 63.200 0.012 0.000 0.801 101 S HN 0.069 nan 8.310 nan 0.000 0.505 102 L N 2.332 123.564 121.223 0.014 0.000 2.417 102 L HA 0.278 4.618 4.340 0.000 0.000 0.268 102 L C 0.977 177.855 176.870 0.013 0.000 1.158 102 L CA -0.180 54.670 54.840 0.017 0.000 0.819 102 L CB 0.380 42.451 42.059 0.020 0.000 1.112 102 L HN 0.112 nan 8.230 nan 0.000 0.458 103 N N -0.335 118.372 118.700 0.013 0.000 2.387 103 N HA 0.005 4.745 4.740 0.000 0.000 0.176 103 N C -0.336 175.179 175.510 0.008 0.000 1.022 103 N CA 0.399 53.454 53.050 0.009 0.000 0.883 103 N CB 0.441 38.933 38.487 0.008 0.000 1.019 103 N HN 0.729 nan 8.380 nan 0.000 0.435 104 S N -0.553 115.152 115.700 0.009 0.000 2.588 104 S HA 0.482 4.952 4.470 0.000 0.000 0.269 104 S C -3.123 171.482 174.600 0.009 0.000 1.157 104 S CA -1.415 56.789 58.200 0.007 0.000 0.824 104 S CB 1.663 64.864 63.200 0.003 0.000 1.126 104 S HN -0.226 nan 8.310 nan 0.000 0.464 105 P HA 0.477 nan 4.420 nan 0.000 0.271 105 P C -0.833 176.467 177.300 0.000 0.000 1.216 105 P CA 0.036 63.141 63.100 0.008 0.000 0.771 105 P CB 0.596 32.301 31.700 0.009 0.000 0.864 106 T N 1.470 116.026 114.554 0.002 0.000 2.952 106 T HA 0.487 4.837 4.350 0.000 0.000 0.305 106 T C -0.696 173.998 174.700 -0.009 0.000 1.064 106 T CA -0.490 61.606 62.100 -0.008 0.000 1.008 106 T CB 1.427 70.293 68.868 -0.003 0.000 1.078 106 T HN 0.172 nan 8.240 nan 0.000 0.459 107 T N 2.894 117.430 114.554 -0.029 0.000 2.856 107 T HA 0.643 4.993 4.350 0.000 0.000 0.283 107 T C -0.659 174.019 174.700 -0.038 0.000 1.008 107 T CA -0.821 61.261 62.100 -0.031 0.000 0.997 107 T CB 1.616 70.441 68.868 -0.071 0.000 0.992 107 T HN 0.470 nan 8.240 nan 0.000 0.454 108 K N 2.919 123.323 120.400 0.006 0.000 2.443 108 K HA 0.586 4.906 4.320 0.000 0.000 0.252 108 K C -1.217 175.358 176.600 -0.043 0.000 0.933 108 K CA -0.721 55.496 56.287 -0.116 0.000 0.792 108 K CB 1.291 33.635 32.500 -0.259 0.000 1.185 108 K HN 0.491 nan 8.250 nan 0.000 0.425 109 L N 4.108 125.227 121.223 -0.172 0.000 2.325 109 L HA 0.482 4.822 4.340 0.000 0.000 0.279 109 L C -0.833 175.892 176.870 -0.241 0.000 1.054 109 L CA -0.780 54.035 54.840 -0.041 0.000 0.804 109 L CB 0.681 42.722 42.059 -0.031 0.000 1.200 109 L HN 0.564 nan 8.230 nan 0.000 0.436 110 F N 2.576 122.517 119.950 -0.015 0.000 2.532 110 F HA 0.380 4.907 4.527 0.000 0.000 0.365 110 F C -2.113 173.692 175.800 0.009 0.000 1.112 110 F CA -2.471 55.525 58.000 -0.008 0.000 1.082 110 F CB 0.979 39.988 39.000 0.015 0.000 1.319 110 F HN 0.198 nan 8.300 nan 0.000 0.457 111 P HA -0.000 nan 4.420 nan 0.000 0.264 111 P C -0.362 177.001 177.300 0.104 0.000 1.183 111 P CA 0.232 63.381 63.100 0.081 0.000 0.763 111 P CB 0.575 32.297 31.700 0.036 0.000 0.807 112 I N 3.655 124.274 120.570 0.081 0.000 2.312 112 I HA 0.248 4.418 4.170 0.000 0.000 0.290 112 I C 0.596 176.743 176.117 0.050 0.000 1.008 112 I CA -0.146 61.196 61.300 0.070 0.000 1.226 112 I CB 0.553 38.590 38.000 0.061 0.000 1.371 112 I HN 0.341 nan 8.210 nan 0.000 0.468 113 E N 4.768 124.997 120.200 0.047 0.000 2.325 113 E HA 0.495 4.845 4.350 0.000 0.000 0.248 113 E C 0.600 177.218 176.600 0.030 0.000 0.912 113 E CA -0.394 56.028 56.400 0.036 0.000 0.782 113 E CB 1.848 31.569 29.700 0.035 0.000 1.264 113 E HN 0.859 nan 8.360 nan 0.000 0.417 114 G N 2.925 111.740 108.800 0.025 0.000 2.565 114 G HA2 -0.479 3.482 3.960 0.000 0.000 0.295 114 G HA3 -0.479 3.482 3.960 0.000 0.000 0.295 114 G C 0.512 175.425 174.900 0.022 0.000 1.165 114 G CA 0.303 45.416 45.100 0.020 0.000 0.977 114 G HN 0.632 nan 8.290 nan 0.000 0.546 115 D N 0.950 121.362 120.400 0.020 0.000 2.427 115 D HA 0.486 5.126 4.640 0.000 0.000 0.224 115 D C 0.231 176.546 176.300 0.025 0.000 1.157 115 D CA 0.846 54.857 54.000 0.019 0.000 0.828 115 D CB -0.091 40.716 40.800 0.013 0.000 0.974 115 D HN 0.462 nan 8.370 nan 0.000 0.498 116 D N -0.227 120.193 120.400 0.034 0.000 2.256 116 D HA 0.443 5.083 4.640 0.000 0.000 0.246 116 D C -0.336 176.004 176.300 0.066 0.000 1.042 116 D CA -0.495 53.533 54.000 0.047 0.000 0.841 116 D CB 2.292 43.121 40.800 0.047 0.000 1.223 116 D HN 0.090 nan 8.370 nan 0.000 0.470 117 V N 2.190 122.155 119.914 0.085 0.000 2.333 117 V HA 0.184 4.304 4.120 0.000 0.000 0.274 117 V C 0.266 176.475 176.094 0.191 0.000 1.028 117 V CA -0.862 61.518 62.300 0.134 0.000 0.851 117 V CB 1.405 33.298 31.823 0.115 0.000 1.000 117 V HN 0.284 nan 8.190 nan 0.000 0.456 118 V N 5.957 125.982 119.914 0.186 0.000 2.387 118 V HA 0.063 4.183 4.120 0.000 0.000 0.260 118 V C 0.760 176.978 176.094 0.206 0.000 1.054 118 V CA 0.049 62.445 62.300 0.161 0.000 0.967 118 V CB -0.255 31.616 31.823 0.080 0.000 1.036 118 V HN 0.895 nan 8.190 nan 0.000 0.481 119 Y N 4.805 125.184 120.300 0.131 0.000 2.231 119 Y HA 0.089 4.640 4.550 0.000 0.000 0.294 119 Y C 1.423 177.289 175.900 -0.056 0.000 1.120 119 Y CA 1.129 59.293 58.100 0.107 0.000 1.141 119 Y CB 0.569 39.140 38.460 0.186 0.000 1.022 119 Y HN 0.726 nan 8.280 nan 0.000 0.523 120 S N -2.557 113.250 115.700 0.178 0.000 2.752 120 S HA 0.202 4.672 4.470 0.000 0.000 0.284 120 S C 0.771 175.410 174.600 0.065 0.000 1.189 120 S CA -0.166 58.073 58.200 0.064 0.000 0.835 120 S CB 0.810 64.106 63.200 0.160 0.000 1.192 120 S HN 0.288 nan 8.310 nan 0.000 0.506 121 T N -2.205 112.369 114.554 0.034 0.000 2.881 121 T HA 0.133 4.483 4.350 0.000 0.000 0.270 121 T C 1.505 176.228 174.700 0.039 0.000 1.068 121 T CA 1.445 63.561 62.100 0.027 0.000 1.131 121 T CB -0.961 67.913 68.868 0.011 0.000 0.871 121 T HN 1.121 nan 8.240 nan 0.000 0.479 122 G N 0.095 108.928 108.800 0.054 0.000 3.192 122 G HA2 0.501 4.462 3.960 0.000 0.000 0.239 122 G HA3 0.501 4.462 3.960 0.000 0.000 0.239 122 G C 0.135 175.065 174.900 0.050 0.000 1.084 122 G CA -0.445 44.682 45.100 0.044 0.000 0.784 122 G HN 0.488 nan 8.290 nan 0.000 0.540 123 L N 1.095 122.369 121.223 0.085 0.000 2.349 123 L HA 0.592 4.932 4.340 0.000 0.000 0.278 123 L C -0.528 176.413 176.870 0.118 0.000 0.996 123 L CA -0.728 54.157 54.840 0.075 0.000 0.825 123 L CB 2.240 44.332 42.059 0.056 0.000 1.243 123 L HN -0.034 nan 8.230 nan 0.000 0.412 124 R N 3.759 124.305 120.500 0.075 0.000 2.561 124 R HA 0.676 5.017 4.340 0.000 0.000 0.297 124 R C -1.143 175.195 176.300 0.063 0.000 0.969 124 R CA -0.670 55.484 56.100 0.091 0.000 0.879 124 R CB 2.317 32.656 30.300 0.065 0.000 1.178 124 R HN 0.475 nan 8.270 nan 0.000 0.445 125 L N 3.536 124.810 121.223 0.084 0.000 2.343 125 L HA 0.534 4.874 4.340 0.000 0.000 0.275 125 L C -2.106 174.783 176.870 0.032 0.000 1.056 125 L CA -2.423 52.442 54.840 0.043 0.000 0.804 125 L CB 1.093 43.180 42.059 0.046 0.000 1.203 125 L HN 0.283 nan 8.230 nan 0.000 0.440 126 P HA 0.088 nan 4.420 nan 0.000 0.276 126 P C -0.494 176.810 177.300 0.006 0.000 1.235 126 P CA -0.523 62.581 63.100 0.007 0.000 0.772 126 P CB 0.648 32.346 31.700 -0.005 0.000 0.871 127 L N 4.092 125.322 121.223 0.012 0.000 2.559 127 L HA 0.008 4.348 4.340 0.000 0.000 0.274 127 L C -0.000 176.869 176.870 -0.002 0.000 1.205 127 L CA 1.272 56.117 54.840 0.009 0.000 0.907 127 L CB -0.565 41.503 42.059 0.015 0.000 1.153 127 L HN 0.364 nan 8.230 nan 0.000 0.490 128 Q N 6.458 126.253 119.800 -0.007 0.000 3.255 128 Q HA 0.372 4.712 4.340 0.000 0.000 0.231 128 Q C -2.280 173.712 176.000 -0.013 0.000 0.935 128 Q CA -1.591 54.203 55.803 -0.015 0.000 0.714 128 Q CB 1.202 29.925 28.738 -0.025 0.000 1.345 128 Q HN 0.530 nan 8.270 nan 0.000 0.463 132 G N 4.434 113.010 108.800 -0.373 0.000 2.411 132 G HA2 0.137 4.097 3.960 0.000 0.000 0.213 132 G HA3 0.137 4.097 3.960 0.000 0.000 0.213 132 G C 0.435 175.214 174.900 -0.200 0.000 1.166 132 G CA 0.561 45.466 45.100 -0.324 0.000 0.802 132 G HN 0.296 nan 8.290 nan 0.000 0.533 133 V N 1.116 120.911 119.914 -0.200 0.000 2.378 133 V HA 0.621 4.741 4.120 0.000 0.000 0.288 133 V C -0.862 175.130 176.094 -0.170 0.000 1.016 133 V CA -0.547 61.662 62.300 -0.153 0.000 0.840 133 V CB 1.629 33.378 31.823 -0.124 0.000 0.994 133 V HN 0.283 nan 8.190 nan 0.000 0.431 134 I N 3.838 124.312 120.570 -0.160 0.000 2.644 134 I HA 0.856 5.026 4.170 0.000 0.000 0.291 134 I C -0.204 175.832 176.117 -0.134 0.000 1.180 134 I CA 0.020 61.216 61.300 -0.174 0.000 1.040 134 I CB 2.059 39.937 38.000 -0.205 0.000 1.255 134 I HN 0.746 nan 8.210 nan 0.000 0.422 135 G N 3.680 112.425 108.800 -0.092 0.000 2.601 135 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 135 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 135 G C -1.078 173.842 174.900 0.033 0.000 1.456 135 G CA -0.142 44.945 45.100 -0.023 0.000 0.804 135 G HN 0.634 nan 8.290 nan 0.000 0.499 136 T N -1.768 112.835 114.554 0.082 0.000 2.919 136 T HA 0.800 5.151 4.350 0.000 0.000 0.282 136 T C 0.507 175.270 174.700 0.106 0.000 1.020 136 T CA 0.047 62.191 62.100 0.072 0.000 0.994 136 T CB 1.623 70.514 68.868 0.039 0.000 1.180 136 T HN 1.727 nan 8.240 nan 0.000 0.566 137 A N 1.848 124.698 122.820 0.049 0.000 2.366 137 A HA 0.630 4.951 4.320 0.000 0.000 0.272 137 A C -2.458 175.120 177.584 -0.009 0.000 1.135 137 A CA -1.523 50.523 52.037 0.016 0.000 0.804 137 A CB -0.748 18.261 19.000 0.015 0.000 1.064 137 A HN 0.682 nan 8.150 nan 0.000 0.499 138 P HA 0.168 nan 4.420 nan 0.000 0.272 138 P C -1.904 175.375 177.300 -0.035 0.000 1.223 138 P CA -1.182 61.866 63.100 -0.086 0.000 0.784 138 P CB 0.305 31.887 31.700 -0.196 0.000 0.923 139 P HA -0.013 nan 4.420 nan 0.000 0.227 139 P C 0.842 178.138 177.300 -0.007 0.000 1.161 139 P CA 1.126 64.224 63.100 -0.005 0.000 0.788 139 P CB 0.152 31.853 31.700 0.003 0.000 0.822 140 G N -0.124 108.668 108.800 -0.013 0.000 3.387 140 G HA2 0.148 4.108 3.960 0.000 0.000 0.195 140 G HA3 0.148 4.108 3.960 0.000 0.000 0.195 140 G C -0.044 174.848 174.900 -0.014 0.000 1.853 140 G CA -0.135 44.959 45.100 -0.010 0.000 0.879 140 G HN -0.056 nan 8.290 nan 0.000 0.651 141 E N 1.641 121.834 120.200 -0.012 0.000 2.343 141 E HA 0.271 4.621 4.350 0.000 0.000 0.269 141 E C -2.058 174.539 176.600 -0.005 0.000 1.047 141 E CA -1.541 54.854 56.400 -0.007 0.000 0.874 141 E CB 1.371 31.073 29.700 0.004 0.000 1.033 141 E HN 0.144 nan 8.360 nan 0.000 0.409 142 P HA 0.115 nan 4.420 nan 0.000 0.266 142 P C -0.330 177.065 177.300 0.157 0.000 1.195 142 P CA 0.444 63.587 63.100 0.072 0.000 0.768 142 P CB 0.472 32.196 31.700 0.041 0.000 0.838 143 I N 2.330 122.974 120.570 0.124 0.000 2.389 143 I HA 0.208 4.378 4.170 0.000 0.000 0.288 143 I C 1.003 177.186 176.117 0.110 0.000 0.999 143 I CA -0.925 60.433 61.300 0.097 0.000 1.129 143 I CB 1.182 39.140 38.000 -0.071 0.000 1.288 143 I HN 0.372 nan 8.210 nan 0.000 0.444 144 N N 4.914 123.612 118.700 -0.003 0.000 2.293 144 N HA -0.092 4.648 4.740 0.000 0.000 0.253 144 N C 0.751 176.144 175.510 -0.194 0.000 1.248 144 N CA 0.340 53.110 53.050 -0.466 0.000 0.845 144 N CB 0.671 38.901 38.487 -0.428 0.000 1.073 144 N HN 0.556 nan 8.380 nan 0.000 0.464 145 N N 2.964 121.540 118.700 -0.207 0.000 2.192 145 N HA -0.137 4.603 4.740 0.000 0.000 0.188 145 N C 1.525 177.015 175.510 -0.033 0.000 1.013 145 N CA 1.407 54.424 53.050 -0.056 0.000 0.863 145 N CB -0.569 37.895 38.487 -0.038 0.000 0.990 145 N HN 0.747 nan 8.380 nan 0.000 0.430 146 G N -0.914 107.853 108.800 -0.055 0.000 2.509 146 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 146 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 146 G C 0.293 175.188 174.900 -0.009 0.000 1.124 146 G CA 0.672 45.756 45.100 -0.026 0.000 0.776 146 G HN 0.236 nan 8.290 nan 0.000 0.547 147 T N 2.754 117.312 114.554 0.007 0.000 2.767 147 T HA 0.487 4.837 4.350 0.000 0.000 0.284 147 T C -2.487 172.248 174.700 0.058 0.000 0.973 147 T CA -1.175 60.946 62.100 0.035 0.000 0.996 147 T CB 2.601 71.499 68.868 0.051 0.000 0.927 147 T HN -0.038 nan 8.240 nan 0.000 0.456 148 P HA 0.631 nan 4.420 nan 0.000 0.278 148 P C -0.042 177.252 177.300 -0.010 0.000 1.258 148 P CA -0.202 62.866 63.100 -0.054 0.000 0.811 148 P CB 1.245 32.909 31.700 -0.060 0.000 1.063 149 G N -0.695 108.009 108.800 -0.160 0.000 2.561 149 G HA2 0.400 4.360 3.960 0.000 0.000 0.310 149 G HA3 0.400 4.360 3.960 0.000 0.000 0.310 149 G C -2.583 172.277 174.900 -0.066 0.000 1.292 149 G CA -0.774 44.330 45.100 0.007 0.000 0.811 149 G HN 0.087 nan 8.290 nan 0.000 0.482 150 P HA -0.057 nan 4.420 nan 0.000 0.221 150 P C 1.273 178.602 177.300 0.049 0.000 1.145 150 P CA 1.451 64.587 63.100 0.060 0.000 0.795 150 P CB -0.115 31.641 31.700 0.094 0.000 0.775 151 H N -2.022 117.055 119.070 0.010 0.000 2.547 151 H HA 0.234 4.790 4.556 0.000 0.000 0.266 151 H C 1.129 176.454 175.328 -0.005 0.000 0.988 151 H CA 1.100 57.151 56.048 0.005 0.000 1.147 151 H CB -0.554 29.213 29.762 0.008 0.000 1.365 151 H HN 0.131 nan 8.280 nan 0.000 0.589 152 G N 0.198 108.712 108.800 -0.476 0.000 2.754 152 G HA2 0.055 4.015 3.960 0.000 0.000 0.241 152 G HA3 0.055 4.015 3.960 0.000 0.000 0.241 152 G C 0.642 175.188 174.900 -0.590 0.000 1.281 152 G CA 0.961 45.821 45.100 -0.401 0.000 0.971 152 G HN 1.369 nan 8.290 nan 0.000 0.569 153 G N 0.121 108.716 108.800 -0.341 0.000 2.496 153 G HA2 -0.002 3.958 3.960 0.000 0.000 0.243 153 G HA3 -0.002 3.958 3.960 0.000 0.000 0.243 153 G C 0.223 175.048 174.900 -0.125 0.000 1.176 153 G CA 0.866 45.867 45.100 -0.165 0.000 0.940 153 G HN 2.130 nan 8.290 nan 0.000 0.573 154 N N 1.828 120.481 118.700 -0.080 0.000 3.193 154 N HA 0.323 5.063 4.740 0.000 0.000 0.312 154 N C 1.854 177.326 175.510 -0.064 0.000 1.261 154 N CA 0.216 53.229 53.050 -0.062 0.000 1.208 154 N CB -0.634 37.835 38.487 -0.031 0.000 1.471 154 N HN 0.486 nan 8.380 nan 0.000 0.548 155 L N -0.170 121.000 121.223 -0.088 0.000 2.156 155 L HA -0.030 4.310 4.340 0.000 0.000 0.208 155 L C 0.119 176.959 176.870 -0.051 0.000 1.095 155 L CA 0.322 55.117 54.840 -0.077 0.000 0.770 155 L CB -0.276 41.725 42.059 -0.097 0.000 0.914 155 L HN 0.247 nan 8.230 nan 0.000 0.439 156 D N 1.321 121.690 120.400 -0.051 0.000 2.802 156 D HA -0.149 4.491 4.640 0.000 0.000 0.229 156 D C -0.145 176.145 176.300 -0.017 0.000 1.203 156 D CA 0.863 54.856 54.000 -0.012 0.000 0.712 156 D CB -0.851 39.975 40.800 0.043 0.000 0.973 156 D HN 0.202 nan 8.370 nan 0.000 0.407 157 T N 0.154 114.679 114.554 -0.049 0.000 2.791 157 T HA 0.215 4.566 4.350 0.000 0.000 0.288 157 T C 1.548 176.209 174.700 -0.065 0.000 0.999 157 T CA -0.825 61.241 62.100 -0.056 0.000 0.952 157 T CB 1.579 70.408 68.868 -0.066 0.000 0.938 157 T HN 0.233 nan 8.240 nan 0.000 0.444 158 K N 2.066 122.428 120.400 -0.064 0.000 2.362 158 K HA -0.062 4.258 4.320 0.000 0.000 0.200 158 K C 0.603 177.151 176.600 -0.086 0.000 1.046 158 K CA 1.198 57.446 56.287 -0.066 0.000 0.952 158 K CB 0.178 32.635 32.500 -0.072 0.000 0.753 158 K HN 0.337 nan 8.250 nan 0.000 0.466 159 D N 1.099 121.440 120.400 -0.099 0.000 2.363 159 D HA 0.028 4.669 4.640 0.000 0.000 0.226 159 D C 0.274 176.525 176.300 -0.082 0.000 1.020 159 D CA 0.537 54.480 54.000 -0.096 0.000 0.892 159 D CB 0.131 40.868 40.800 -0.105 0.000 0.900 159 D HN 0.334 nan 8.370 nan 0.000 0.531 160 I N 2.700 123.218 120.570 -0.087 0.000 2.241 160 I HA 0.072 4.242 4.170 0.000 0.000 0.294 160 I C 0.501 176.562 176.117 -0.093 0.000 1.145 160 I CA -0.054 61.189 61.300 -0.095 0.000 1.261 160 I CB -0.170 37.763 38.000 -0.112 0.000 1.475 160 I HN -0.162 nan 8.210 nan 0.000 0.533 161 K N 5.350 125.704 120.400 -0.078 0.000 2.578 161 K HA 0.612 4.932 4.320 0.000 0.000 0.287 161 K C -3.228 173.340 176.600 -0.053 0.000 1.010 161 K CA -2.027 54.221 56.287 -0.065 0.000 0.889 161 K CB 1.303 33.769 32.500 -0.057 0.000 1.514 161 K HN -0.195 nan 8.250 nan 0.000 0.424 162 P HA -0.000 nan 4.420 nan 0.000 0.264 162 P C 0.539 177.824 177.300 -0.025 0.000 1.183 162 P CA 1.771 64.852 63.100 -0.032 0.000 0.763 162 P CB 0.316 32.002 31.700 -0.022 0.000 0.807 163 G N 1.184 109.971 108.800 -0.021 0.000 2.176 163 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 163 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 163 G C 0.278 175.172 174.900 -0.009 0.000 0.979 163 G CA 0.088 45.182 45.100 -0.010 0.000 0.641 163 G HN 0.618 nan 8.290 nan 0.000 0.530 164 T N 1.625 116.163 114.554 -0.027 0.000 2.907 164 T HA 0.588 4.938 4.350 0.000 0.000 0.284 164 T C 0.201 174.866 174.700 -0.058 0.000 1.004 164 T CA 0.470 62.552 62.100 -0.030 0.000 1.063 164 T CB 1.552 70.393 68.868 -0.045 0.000 0.992 164 T HN 0.191 nan 8.240 nan 0.000 0.483 165 T N 2.681 117.198 114.554 -0.062 0.000 2.771 165 T HA 0.519 4.869 4.350 0.000 0.000 0.281 165 T C -0.249 174.309 174.700 -0.237 0.000 0.982 165 T CA -0.542 61.457 62.100 -0.168 0.000 0.978 165 T CB 0.968 69.739 68.868 -0.163 0.000 0.930 165 T HN 0.293 nan 8.240 nan 0.000 0.447 166 V N 3.953 123.681 119.914 -0.311 0.000 2.435 166 V HA 0.431 4.551 4.120 0.000 0.000 0.290 166 V C -1.124 174.760 176.094 -0.350 0.000 1.030 166 V CA -0.909 61.254 62.300 -0.230 0.000 0.881 166 V CB 1.025 32.756 31.823 -0.154 0.000 0.983 166 V HN 0.802 nan 8.190 nan 0.000 0.445 167 Y N 5.035 125.359 120.300 0.039 0.000 2.328 167 Y HA 0.701 5.251 4.550 0.000 0.000 0.337 167 Y C -0.035 175.898 175.900 0.054 0.000 0.966 167 Y CA -0.475 57.687 58.100 0.104 0.000 1.136 167 Y CB 1.455 40.104 38.460 0.314 0.000 1.170 167 Y HN 0.399 nan 8.280 nan 0.000 0.470 168 L N 5.894 127.196 121.223 0.132 0.000 2.354 168 L HA 0.603 4.943 4.340 0.000 0.000 0.264 168 L C -2.472 174.435 176.870 0.061 0.000 1.008 168 L CA -2.398 52.481 54.840 0.066 0.000 0.819 168 L CB 2.837 44.899 42.059 0.006 0.000 1.339 168 L HN 0.373 nan 8.230 nan 0.000 0.420 169 P HA 0.094 nan 4.420 nan 0.000 0.275 169 P C -0.807 176.503 177.300 0.017 0.000 1.227 169 P CA -0.242 62.877 63.100 0.032 0.000 0.781 169 P CB 1.284 33.008 31.700 0.041 0.000 0.906 170 V N 4.313 124.226 119.914 -0.002 0.000 2.334 170 V HA 0.108 4.229 4.120 0.000 0.000 0.267 170 V C 1.281 177.368 176.094 -0.011 0.000 1.040 170 V CA 0.208 62.497 62.300 -0.018 0.000 0.866 170 V CB 0.585 32.386 31.823 -0.036 0.000 1.019 170 V HN 0.537 nan 8.190 nan 0.000 0.468 171 E N 2.820 123.018 120.200 -0.003 0.000 2.413 171 E HA 0.119 4.470 4.350 0.000 0.000 0.203 171 E C 0.379 176.977 176.600 -0.003 0.000 0.957 171 E CA 0.557 56.958 56.400 0.002 0.000 0.950 171 E CB 1.477 31.186 29.700 0.014 0.000 0.957 171 E HN 0.646 nan 8.360 nan 0.000 0.497 172 V N -0.667 119.240 119.914 -0.012 0.000 2.914 172 V HA 0.478 4.598 4.120 0.000 0.000 0.314 172 V C -0.412 175.659 176.094 -0.039 0.000 1.084 172 V CA -1.252 61.043 62.300 -0.009 0.000 0.963 172 V CB 2.060 33.886 31.823 0.005 0.000 1.025 172 V HN -0.262 nan 8.190 nan 0.000 0.432 173 D N 2.272 122.664 120.400 -0.013 0.000 2.533 173 D HA 0.403 5.043 4.640 0.000 0.000 0.236 173 D C 1.369 177.517 176.300 -0.254 0.000 1.137 173 D CA 2.168 56.145 54.000 -0.038 0.000 0.867 173 D CB 0.878 41.729 40.800 0.085 0.000 1.170 173 D HN 1.521 nan 8.370 nan 0.000 0.474 174 G N 1.900 110.376 108.800 -0.541 0.000 2.234 174 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 174 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 174 G C 1.065 175.619 174.900 -0.577 0.000 0.987 174 G CA 0.854 45.231 45.100 -1.204 0.000 0.625 174 G HN 1.474 nan 8.290 nan 0.000 0.532 175 A N -1.419 121.226 122.820 -0.291 0.000 1.467 175 A HA -0.142 4.179 4.320 0.000 0.000 0.224 175 A C 1.283 178.817 177.584 -0.083 0.000 0.419 175 A CA 2.023 53.979 52.037 -0.136 0.000 1.100 175 A CB -1.652 17.284 19.000 -0.107 0.000 1.463 175 A HN 2.248 nan 8.150 nan 0.000 0.719 176 L N -2.030 119.136 121.223 -0.095 0.000 3.088 176 L HA -0.119 4.221 4.340 0.000 0.000 0.711 176 L C -0.254 176.637 176.870 0.035 0.000 1.162 176 L CA 0.393 55.232 54.840 -0.000 0.000 1.304 176 L CB -1.368 40.709 42.059 0.030 0.000 1.913 176 L HN 1.061 nan 8.230 nan 0.000 0.917 177 L N 2.688 123.946 121.223 0.059 0.000 2.305 177 L HA 0.852 5.192 4.340 0.000 0.000 0.281 177 L C 0.434 177.384 176.870 0.133 0.000 1.085 177 L CA 0.824 55.706 54.840 0.070 0.000 0.813 177 L CB 1.496 43.604 42.059 0.082 0.000 1.157 177 L HN 0.430 nan 8.230 nan 0.000 0.436 178 A N 5.726 128.569 122.820 0.038 0.000 2.486 178 A HA 0.817 5.137 4.320 0.000 0.000 0.300 178 A C -1.583 175.918 177.584 -0.138 0.000 1.048 178 A CA -0.516 51.541 52.037 0.034 0.000 0.696 178 A CB 1.423 20.447 19.000 0.040 0.000 1.278 178 A HN 0.957 nan 8.150 nan 0.000 0.405 179 L N -0.479 120.619 121.223 -0.207 0.000 2.469 179 L HA 1.090 5.430 4.340 0.000 0.000 0.256 179 L C -0.016 176.753 176.870 -0.168 0.000 1.006 179 L CA 0.207 54.883 54.840 -0.272 0.000 0.832 179 L CB 1.631 43.394 42.059 -0.493 0.000 1.421 179 L HN 1.523 nan 8.230 nan 0.000 0.410 180 G N -0.389 108.311 108.800 -0.166 0.000 2.510 180 G HA2 0.406 4.366 3.960 0.000 0.000 0.277 180 G HA3 0.406 4.366 3.960 0.000 0.000 0.277 180 G C -1.154 173.643 174.900 -0.171 0.000 1.223 180 G CA 0.150 45.171 45.100 -0.132 0.000 0.887 180 G HN 1.091 nan 8.290 nan 0.000 0.485 181 D N -0.310 119.993 120.400 -0.163 0.000 2.737 181 D HA -0.142 4.498 4.640 0.000 0.000 0.238 181 D C 0.316 176.399 176.300 -0.362 0.000 1.157 181 D CA 0.550 54.415 54.000 -0.226 0.000 0.694 181 D CB -1.312 39.357 40.800 -0.218 0.000 1.021 181 D HN 0.500 nan 8.370 nan 0.000 0.420 182 L N 1.163 122.240 121.223 -0.243 0.000 2.417 182 L HA 0.377 4.717 4.340 0.000 0.000 0.268 182 L C 1.046 177.799 176.870 -0.196 0.000 1.158 182 L CA -0.223 54.471 54.840 -0.245 0.000 0.819 182 L CB 0.808 42.799 42.059 -0.114 0.000 1.112 182 L HN 0.260 nan 8.230 nan 0.000 0.458 183 H N 0.257 119.280 119.070 -0.079 0.000 2.679 183 H HA 0.391 4.947 4.556 0.000 0.000 0.367 183 H C 0.196 175.484 175.328 -0.067 0.000 1.162 183 H CA -0.690 55.310 56.048 -0.080 0.000 1.181 183 H CB 1.994 31.702 29.762 -0.090 0.000 1.693 183 H HN 0.714 nan 8.280 nan 0.000 0.538 184 A N 1.562 124.422 122.820 0.066 0.000 2.147 184 A HA 0.585 4.906 4.320 0.000 0.000 0.211 184 A C 0.774 178.355 177.584 -0.005 0.000 1.160 184 A CA 0.927 52.974 52.037 0.016 0.000 0.781 184 A CB 0.142 19.147 19.000 0.008 0.000 0.842 184 A HN 0.729 nan 8.150 nan 0.000 0.475 188 D N -0.094 120.269 120.400 -0.062 0.000 2.533 188 D HA 0.414 5.054 4.640 0.000 0.000 0.236 188 D C 1.440 177.724 176.300 -0.026 0.000 1.137 188 D CA 2.199 56.171 54.000 -0.046 0.000 0.867 188 D CB 1.101 41.871 40.800 -0.050 0.000 1.170 188 D HN 1.550 nan 8.370 nan 0.000 0.474 189 G N 2.542 111.333 108.800 -0.015 0.000 2.308 189 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 189 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 189 G C 0.503 175.396 174.900 -0.012 0.000 1.032 189 G CA 0.254 45.349 45.100 -0.008 0.000 0.623 189 G HN 0.687 nan 8.290 nan 0.000 0.506 190 E N 0.114 120.298 120.200 -0.025 0.000 2.328 190 E HA -0.313 4.037 4.350 0.000 0.000 0.233 190 E C 1.634 178.219 176.600 -0.025 0.000 1.219 190 E CA 0.873 57.250 56.400 -0.039 0.000 0.717 190 E CB -1.260 28.422 29.700 -0.030 0.000 1.210 190 E HN 1.489 nan 8.360 nan 0.000 0.381 191 I N -2.377 118.183 120.570 -0.018 0.000 2.530 191 I HA -0.181 3.989 4.170 0.000 0.000 0.257 191 I C 1.868 177.986 176.117 0.002 0.000 1.179 191 I CA 1.333 62.630 61.300 -0.005 0.000 1.440 191 I CB -0.336 37.662 38.000 -0.003 0.000 1.087 191 I HN 0.332 nan 8.210 nan 0.000 0.440 192 L N -0.488 120.735 121.223 0.002 0.000 2.131 192 L HA 0.124 4.464 4.340 0.000 0.000 0.206 192 L C 1.798 178.682 176.870 0.023 0.000 1.087 192 L CA 2.045 56.895 54.840 0.017 0.000 0.767 192 L CB 0.166 42.240 42.059 0.025 0.000 0.917 192 L HN 0.459 nan 8.230 nan 0.000 0.441 193 I N -3.468 117.110 120.570 0.014 0.000 3.849 193 I HA -0.148 4.023 4.170 0.000 0.000 0.323 193 I C -0.323 175.803 176.117 0.016 0.000 0.500 193 I CA 0.512 61.829 61.300 0.028 0.000 1.198 193 I CB -0.872 37.162 38.000 0.057 0.000 3.739 193 I HN 0.321 nan 8.210 nan 0.000 1.067 194 C N 0.086 119.377 119.300 -0.015 0.000 3.080 194 C HA 0.988 5.448 4.460 0.000 0.000 0.307 194 C C 0.933 175.781 174.990 -0.237 0.000 1.311 194 C CA -0.029 58.937 59.018 -0.087 0.000 1.533 194 C CB 0.656 28.410 27.740 0.024 0.000 1.970 194 C HN 0.676 nan 8.230 nan 0.000 0.467 195 G N 0.149 108.616 108.800 -0.555 0.000 2.641 195 G HA2 0.564 4.524 3.960 0.000 0.000 0.239 195 G HA3 0.564 4.524 3.960 0.000 0.000 0.239 195 G C -0.762 173.866 174.900 -0.455 0.000 1.402 195 G CA -0.565 44.169 45.100 -0.610 0.000 1.046 195 G HN 1.110 nan 8.290 nan 0.000 0.565 196 V N 1.936 121.612 119.914 -0.398 0.000 2.370 196 V HA 0.171 4.291 4.120 0.000 0.000 0.257 196 V C -0.244 175.782 176.094 -0.113 0.000 1.064 196 V CA -0.405 61.693 62.300 -0.337 0.000 0.975 196 V CB 0.375 31.956 31.823 -0.404 0.000 1.067 196 V HN 0.465 nan 8.190 nan 0.000 0.485 197 E N 4.738 124.925 120.200 -0.022 0.000 2.338 197 E HA 0.565 4.915 4.350 0.000 0.000 0.272 197 E C -0.450 176.204 176.600 0.091 0.000 1.029 197 E CA -0.095 56.354 56.400 0.081 0.000 0.872 197 E CB 2.521 32.232 29.700 0.019 0.000 1.015 197 E HN 0.599 nan 8.360 nan 0.000 0.417 198 I N 0.552 121.163 120.570 0.069 0.000 2.842 198 I HA 0.399 4.569 4.170 0.000 0.000 0.297 198 I C -1.208 174.924 176.117 0.026 0.000 1.380 198 I CA -0.585 60.749 61.300 0.056 0.000 1.018 198 I CB 1.842 39.873 38.000 0.051 0.000 1.311 198 I HN 0.555 nan 8.210 nan 0.000 0.439 199 A N 3.617 126.456 122.820 0.033 0.000 2.271 199 A HA 0.956 5.276 4.320 0.000 0.000 0.288 199 A C 0.071 177.664 177.584 0.015 0.000 1.094 199 A CA 0.461 52.509 52.037 0.020 0.000 0.828 199 A CB 0.826 19.844 19.000 0.031 0.000 1.091 199 A HN 1.134 nan 8.150 nan 0.000 0.493 200 G N -1.174 107.631 108.800 0.010 0.000 2.341 200 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 200 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 200 G C -0.666 174.243 174.900 0.016 0.000 1.274 200 G CA 0.269 45.375 45.100 0.010 0.000 0.853 200 G HN 1.663 nan 8.290 nan 0.000 0.493 201 T N -2.479 112.086 114.554 0.018 0.000 2.876 201 T HA 0.721 5.071 4.350 0.000 0.000 0.289 201 T C -1.092 173.626 174.700 0.032 0.000 1.014 201 T CA -0.715 61.406 62.100 0.035 0.000 0.986 201 T CB 1.894 70.781 68.868 0.031 0.000 1.021 201 T HN 1.016 nan 8.240 nan 0.000 0.458 202 V N 2.806 122.758 119.914 0.063 0.000 2.487 202 V HA 0.572 4.692 4.120 0.000 0.000 0.298 202 V C 0.049 176.204 176.094 0.101 0.000 1.028 202 V CA -0.690 61.637 62.300 0.046 0.000 0.860 202 V CB 1.992 33.807 31.823 -0.013 0.000 0.991 202 V HN 1.148 nan 8.190 nan 0.000 0.427 203 T N 6.845 121.434 114.554 0.058 0.000 2.758 203 T HA 0.757 5.107 4.350 0.000 0.000 0.285 203 T C -0.553 174.176 174.700 0.048 0.000 0.981 203 T CA -0.320 61.819 62.100 0.065 0.000 0.965 203 T CB 0.946 69.835 68.868 0.035 0.000 0.927 203 T HN 0.567 nan 8.240 nan 0.000 0.448 204 L N 0.285 121.555 121.223 0.078 0.000 2.376 204 L HA 0.806 5.146 4.340 0.000 0.000 0.258 204 L C -0.782 176.118 176.870 0.050 0.000 1.013 204 L CA -1.137 53.730 54.840 0.044 0.000 0.822 204 L CB 1.859 43.935 42.059 0.027 0.000 1.388 204 L HN 0.391 nan 8.230 nan 0.000 0.413 205 K N 1.265 121.676 120.400 0.018 0.000 2.274 205 K HA 0.762 5.082 4.320 0.000 0.000 0.262 205 K C -1.655 174.948 176.600 0.004 0.000 0.961 205 K CA -0.696 55.601 56.287 0.016 0.000 0.833 205 K CB 1.924 34.427 32.500 0.006 0.000 1.102 205 K HN 0.649 nan 8.250 nan 0.000 0.436 206 V N 4.979 124.904 119.914 0.017 0.000 2.347 206 V HA 0.301 4.421 4.120 0.000 0.000 0.280 206 V C -0.600 175.496 176.094 0.003 0.000 1.021 206 V CA -0.937 61.368 62.300 0.009 0.000 0.847 206 V CB 1.210 33.054 31.823 0.036 0.000 0.990 206 V HN 0.769 nan 8.190 nan 0.000 0.444 207 N N 3.235 121.930 118.700 -0.008 0.000 2.321 207 N HA 0.515 5.255 4.740 0.000 0.000 0.299 207 N C -0.751 174.763 175.510 0.006 0.000 1.048 207 N CA -0.413 52.639 53.050 0.003 0.000 0.836 207 N CB 2.590 41.082 38.487 0.009 0.000 1.269 207 N HN 0.342 nan 8.380 nan 0.000 0.486 208 V N 2.533 122.452 119.914 0.008 0.000 2.432 208 V HA 0.250 4.370 4.120 0.000 0.000 0.275 208 V C 0.283 176.386 176.094 0.014 0.000 1.043 208 V CA -0.325 61.978 62.300 0.005 0.000 0.925 208 V CB 0.771 32.593 31.823 -0.002 0.000 0.985 208 V HN 0.352 nan 8.190 nan 0.000 0.466 209 K N 4.549 124.958 120.400 0.016 0.000 2.339 209 K HA 0.426 4.746 4.320 0.000 0.000 0.264 209 K C 0.464 177.054 176.600 -0.016 0.000 0.986 209 K CA -0.694 55.599 56.287 0.010 0.000 0.866 209 K CB 1.943 34.462 32.500 0.032 0.000 1.103 209 K HN 0.425 nan 8.250 nan 0.000 0.441 210 K N 0.897 121.286 120.400 -0.019 0.000 2.366 210 K HA -0.050 4.270 4.320 0.000 0.000 0.198 210 K C 0.797 177.372 176.600 -0.042 0.000 1.044 210 K CA 0.594 56.866 56.287 -0.024 0.000 0.973 210 K CB 0.310 32.801 32.500 -0.015 0.000 0.767 210 K HN 0.732 nan 8.250 nan 0.000 0.475 211 E N 2.124 122.289 120.200 -0.059 0.000 2.133 211 E HA 0.295 4.645 4.350 0.000 0.000 0.274 211 E C -0.381 176.126 176.600 -0.156 0.000 0.930 211 E CA -0.697 55.651 56.400 -0.088 0.000 0.770 211 E CB 1.280 30.933 29.700 -0.078 0.000 1.104 211 E HN 0.146 nan 8.360 nan 0.000 0.403 215 P HA 0.514 nan 4.420 nan 0.000 0.271 215 P C -0.976 176.413 177.300 0.149 0.000 1.216 215 P CA -0.098 63.066 63.100 0.105 0.000 0.776 215 P CB 0.753 32.510 31.700 0.094 0.000 0.881 216 L N 3.755 125.040 121.223 0.104 0.000 2.323 216 L HA 0.558 4.898 4.340 0.000 0.000 0.265 216 L C -2.272 174.628 176.870 0.049 0.000 1.012 216 L CA -2.555 52.348 54.840 0.106 0.000 0.820 216 L CB 1.875 43.998 42.059 0.108 0.000 1.334 216 L HN 0.194 nan 8.230 nan 0.000 0.427 217 P HA 0.343 nan 4.420 nan 0.000 0.272 217 P C -1.224 176.085 177.300 0.015 0.000 1.230 217 P CA -0.193 62.924 63.100 0.028 0.000 0.788 217 P CB 0.888 32.570 31.700 -0.029 0.000 0.949 218 A N 0.981 123.828 122.820 0.045 0.000 2.593 218 A HA 0.810 5.130 4.320 0.000 0.000 0.290 218 A C -1.538 176.028 177.584 -0.031 0.000 1.126 218 A CA -0.499 51.464 52.037 -0.123 0.000 0.695 218 A CB 0.927 19.744 19.000 -0.306 0.000 1.290 218 A HN 0.486 nan 8.150 nan 0.000 0.414 219 L N -1.903 119.186 121.223 -0.222 0.000 2.403 219 L HA 0.936 5.276 4.340 0.000 0.000 0.253 219 L C -0.709 176.111 176.870 -0.084 0.000 1.045 219 L CA -0.709 54.100 54.840 -0.052 0.000 0.845 219 L CB 1.969 43.980 42.059 -0.080 0.000 1.447 219 L HN 0.752 nan 8.230 nan 0.000 0.411 220 K N 0.376 120.834 120.400 0.097 0.000 2.601 220 K HA 0.577 4.897 4.320 0.000 0.000 0.249 220 K C -0.569 176.093 176.600 0.103 0.000 0.966 220 K CA -0.070 56.318 56.287 0.168 0.000 0.827 220 K CB 1.528 34.235 32.500 0.346 0.000 1.178 220 K HN 1.047 nan 8.250 nan 0.000 0.437 221 T N -0.315 114.298 114.554 0.099 0.000 2.793 221 T HA 0.153 4.503 4.350 0.000 0.000 0.299 221 T C 0.798 175.560 174.700 0.103 0.000 1.038 221 T CA -0.272 61.877 62.100 0.082 0.000 0.948 221 T CB 0.418 69.335 68.868 0.082 0.000 1.231 221 T HN 0.496 nan 8.240 nan 0.000 0.538 222 D N 0.402 120.855 120.400 0.089 0.000 2.371 222 D HA 0.009 4.649 4.640 0.000 0.000 0.221 222 D C 1.761 178.127 176.300 0.109 0.000 0.986 222 D CA 1.546 55.598 54.000 0.087 0.000 0.899 222 D CB -0.019 40.819 40.800 0.064 0.000 0.902 222 D HN 0.829 nan 8.370 nan 0.000 0.530 223 T N -3.689 110.960 114.554 0.158 0.000 2.966 223 T HA 0.095 4.445 4.350 0.000 0.000 0.254 223 T C 0.439 175.180 174.700 0.069 0.000 0.961 223 T CA -0.181 62.014 62.100 0.158 0.000 0.915 223 T CB 0.643 69.666 68.868 0.257 0.000 1.186 223 T HN -0.052 nan 8.240 nan 0.000 0.505 224 H N -0.354 118.802 119.070 0.143 0.000 2.821 224 H HA 0.710 5.266 4.556 0.000 0.000 0.373 224 H C -1.484 173.964 175.328 0.199 0.000 1.165 224 H CA -0.974 55.186 56.048 0.187 0.000 1.154 224 H CB 1.855 31.703 29.762 0.143 0.000 1.765 224 H HN 0.197 nan 8.280 nan 0.000 0.549 228 I N 1.655 122.193 120.570 -0.054 0.000 2.530 228 I HA 0.828 4.998 4.170 0.000 0.000 0.297 228 I C 0.080 176.195 176.117 -0.003 0.000 1.011 228 I CA -1.072 60.214 61.300 -0.024 0.000 1.107 228 I CB 1.947 39.918 38.000 -0.048 0.000 1.285 228 I HN 1.111 nan 8.210 nan 0.000 0.436 229 A N 3.765 126.591 122.820 0.009 0.000 2.486 229 A HA 0.856 5.176 4.320 0.000 0.000 0.300 229 A C -1.013 176.576 177.584 0.008 0.000 1.048 229 A CA -0.474 51.570 52.037 0.013 0.000 0.696 229 A CB 1.780 20.796 19.000 0.026 0.000 1.278 229 A HN 0.566 nan 8.150 nan 0.000 0.405 230 S N -0.284 115.419 115.700 0.006 0.000 2.536 230 S HA 0.943 5.414 4.470 0.000 0.000 0.298 230 S C -0.201 174.410 174.600 0.017 0.000 1.083 230 S CA 0.073 58.278 58.200 0.007 0.000 0.995 230 S CB 1.783 64.980 63.200 -0.005 0.000 1.058 230 S HN 1.974 nan 8.310 nan 0.000 0.488 231 A N 1.425 124.255 122.820 0.018 0.000 2.586 231 A HA 0.670 4.990 4.320 0.000 0.000 0.290 231 A C -0.110 177.485 177.584 0.018 0.000 1.086 231 A CA -0.659 51.390 52.037 0.020 0.000 0.665 231 A CB 0.363 19.375 19.000 0.020 0.000 1.279 231 A HN 0.609 nan 8.150 nan 0.000 0.423 232 E N 0.119 120.330 120.200 0.019 0.000 2.110 232 E HA -0.018 4.332 4.350 0.000 0.000 0.193 232 E C 1.032 177.640 176.600 0.014 0.000 0.988 232 E CA 1.962 58.371 56.400 0.016 0.000 0.804 232 E CB -0.073 29.637 29.700 0.016 0.000 0.745 232 E HN 0.799 nan 8.360 nan 0.000 0.458 233 T N -2.100 112.463 114.554 0.014 0.000 2.918 233 T HA 0.296 4.646 4.350 0.000 0.000 0.286 233 T C 0.798 175.507 174.700 0.015 0.000 1.026 233 T CA -0.874 61.234 62.100 0.013 0.000 1.031 233 T CB 1.630 70.505 68.868 0.012 0.000 1.046 233 T HN -0.045 nan 8.240 nan 0.000 0.479 234 L N 1.520 122.751 121.223 0.015 0.000 2.083 234 L HA 0.060 4.400 4.340 0.000 0.000 0.209 234 L C 1.717 178.599 176.870 0.019 0.000 1.083 234 L CA 1.978 56.828 54.840 0.017 0.000 0.752 234 L CB -1.121 40.948 42.059 0.016 0.000 0.899 234 L HN 0.853 nan 8.230 nan 0.000 0.433 235 D N -0.056 120.354 120.400 0.016 0.000 2.103 235 D HA -0.232 4.408 4.640 0.000 0.000 0.190 235 D C 2.228 178.539 176.300 0.018 0.000 0.997 235 D CA 1.882 55.892 54.000 0.016 0.000 0.833 235 D CB -0.318 40.490 40.800 0.013 0.000 0.961 235 D HN 0.483 nan 8.370 nan 0.000 0.447 236 A N 0.554 123.384 122.820 0.016 0.000 1.933 236 A HA -0.013 4.307 4.320 0.000 0.000 0.218 236 A C 2.221 179.818 177.584 0.020 0.000 1.175 236 A CA 1.996 54.043 52.037 0.017 0.000 0.628 236 A CB -0.871 18.138 19.000 0.015 0.000 0.814 236 A HN 0.250 nan 8.150 nan 0.000 0.444 237 A N -0.167 122.666 122.820 0.022 0.000 1.898 237 A HA 0.211 4.531 4.320 0.000 0.000 0.216 237 A C 2.493 180.098 177.584 0.036 0.000 1.181 237 A CA 1.896 53.949 52.037 0.026 0.000 0.620 237 A CB -0.958 18.056 19.000 0.023 0.000 0.819 237 A HN 1.006 nan 8.150 nan 0.000 0.442 238 A N -0.552 122.291 122.820 0.037 0.000 1.902 238 A HA -0.020 4.300 4.320 0.000 0.000 0.217 238 A C 2.219 179.834 177.584 0.052 0.000 1.181 238 A CA 1.838 53.907 52.037 0.052 0.000 0.623 238 A CB -0.915 18.110 19.000 0.043 0.000 0.818 238 A HN 0.384 nan 8.150 nan 0.000 0.443 239 V N -0.347 119.585 119.914 0.031 0.000 2.427 239 V HA -0.234 3.886 4.120 0.000 0.000 0.248 239 V C 2.711 178.811 176.094 0.010 0.000 1.051 239 V CA 2.303 64.612 62.300 0.015 0.000 1.048 239 V CB -0.582 31.246 31.823 0.009 0.000 0.666 239 V HN 0.697 nan 8.190 nan 0.000 0.456 240 Q N 0.337 120.148 119.800 0.019 0.000 2.123 240 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 240 Q C 2.130 178.145 176.000 0.026 0.000 0.966 240 Q CA 1.826 57.641 55.803 0.019 0.000 0.845 240 Q CB -0.496 28.256 28.738 0.024 0.000 0.907 240 Q HN 0.569 nan 8.270 nan 0.000 0.439 241 A N -0.611 122.235 122.820 0.043 0.000 1.877 241 A HA -0.185 4.136 4.320 0.000 0.000 0.216 241 A C 2.272 179.891 177.584 0.059 0.000 1.186 241 A CA 2.035 54.114 52.037 0.071 0.000 0.620 241 A CB -1.135 17.928 19.000 0.104 0.000 0.822 241 A HN 0.487 nan 8.150 nan 0.000 0.443 242 T N 0.160 114.721 114.554 0.012 0.000 2.652 242 T HA -0.175 4.175 4.350 0.000 0.000 0.267 242 T C 1.942 176.513 174.700 -0.214 0.000 1.039 242 T CA 1.881 63.846 62.100 -0.224 0.000 1.153 242 T CB -0.250 68.525 68.868 -0.155 0.000 0.863 242 T HN 0.552 nan 8.240 nan 0.000 0.428 243 K N 0.908 121.254 120.400 -0.090 0.000 2.063 243 K HA -0.032 4.288 4.320 0.000 0.000 0.208 243 K C 1.084 177.680 176.600 -0.005 0.000 1.048 243 K CA 0.654 56.911 56.287 -0.050 0.000 0.928 243 K CB -0.184 32.305 32.500 -0.018 0.000 0.713 243 K HN 0.242 nan 8.250 nan 0.000 0.442 247 T N -1.807 112.773 114.554 0.043 0.000 2.777 247 T HA -0.079 4.271 4.350 0.000 0.000 0.266 247 T C 1.739 176.521 174.700 0.136 0.000 1.040 247 T CA 1.850 63.990 62.100 0.067 0.000 1.141 247 T CB -0.575 68.335 68.868 0.071 0.000 0.868 247 T HN 0.704 nan 8.240 nan 0.000 0.444 248 F N 2.276 122.261 119.950 0.059 0.000 2.095 248 F HA 0.052 4.579 4.527 0.000 0.000 0.298 248 F C 1.940 177.793 175.800 0.088 0.000 1.104 248 F CA 0.839 58.897 58.000 0.097 0.000 1.232 248 F CB -0.952 38.150 39.000 0.171 0.000 0.987 248 F HN 0.165 nan 8.300 nan 0.000 0.475 249 L N 0.515 121.602 121.223 -0.226 0.000 2.141 249 L HA 0.060 4.400 4.340 0.000 0.000 0.209 249 L C 2.394 179.137 176.870 -0.213 0.000 1.094 249 L CA 1.876 56.516 54.840 -0.333 0.000 0.763 249 L CB -1.350 40.592 42.059 -0.195 0.000 0.908 249 L HN 0.203 nan 8.230 nan 0.000 0.437 250 A N -0.471 122.279 122.820 -0.117 0.000 1.855 250 A HA -0.176 4.145 4.320 0.000 0.000 0.215 250 A C 2.078 179.619 177.584 -0.070 0.000 1.191 250 A CA 1.626 53.613 52.037 -0.083 0.000 0.613 250 A CB -0.737 18.234 19.000 -0.049 0.000 0.829 250 A HN 0.539 nan 8.150 nan 0.000 0.442 251 N N -0.359 118.318 118.700 -0.038 0.000 2.104 251 N HA -0.112 4.628 4.740 0.000 0.000 0.190 251 N C 1.650 177.140 175.510 -0.033 0.000 1.024 251 N CA 1.437 54.483 53.050 -0.006 0.000 0.853 251 N CB -0.301 38.224 38.487 0.063 0.000 1.008 251 N HN 0.336 nan 8.380 nan 0.000 0.424 252 R N -0.274 120.162 120.500 -0.108 0.000 2.334 252 R HA 0.166 4.507 4.340 0.000 0.000 0.216 252 R C 0.795 177.023 176.300 -0.120 0.000 0.905 252 R CA 0.450 56.481 56.100 -0.114 0.000 1.064 252 R CB -0.225 29.960 30.300 -0.191 0.000 1.046 252 R HN 0.603 nan 8.270 nan 0.000 0.508 253 T N -4.909 109.568 114.554 -0.128 0.000 2.864 253 T HA 0.641 4.992 4.350 0.000 0.000 0.289 253 T C 1.192 175.848 174.700 -0.074 0.000 1.082 253 T CA -0.126 61.913 62.100 -0.102 0.000 1.009 253 T CB 1.948 70.737 68.868 -0.132 0.000 1.234 253 T HN -0.070 nan 8.240 nan 0.000 0.526 254 A N 0.417 123.201 122.820 -0.060 0.000 2.216 254 A HA 0.290 4.610 4.320 0.000 0.000 0.214 254 A C 1.118 178.670 177.584 -0.053 0.000 1.160 254 A CA 0.338 52.347 52.037 -0.047 0.000 0.725 254 A CB -1.034 17.945 19.000 -0.037 0.000 0.784 254 A HN 0.742 nan 8.150 nan 0.000 0.472 255 L N 1.401 122.582 121.223 -0.071 0.000 2.426 255 L HA 0.161 4.501 4.340 0.000 0.000 0.271 255 L C 1.126 177.957 176.870 -0.064 0.000 1.169 255 L CA -0.378 54.418 54.840 -0.073 0.000 0.836 255 L CB 0.821 42.820 42.059 -0.100 0.000 1.112 255 L HN 0.433 nan 8.230 nan 0.000 0.465 256 S N 1.779 117.446 115.700 -0.055 0.000 2.634 256 S HA 0.100 4.571 4.470 0.000 0.000 0.261 256 S C 0.910 175.477 174.600 -0.055 0.000 1.271 256 S CA -0.639 57.532 58.200 -0.047 0.000 0.985 256 S CB 1.089 64.265 63.200 -0.039 0.000 0.968 256 S HN 0.549 nan 8.310 nan 0.000 0.568 257 I N 0.965 121.507 120.570 -0.046 0.000 2.361 257 I HA -0.053 4.117 4.170 0.000 0.000 0.251 257 I C 2.027 178.110 176.117 -0.056 0.000 1.133 257 I CA 1.524 62.794 61.300 -0.050 0.000 1.413 257 I CB -0.834 37.144 38.000 -0.036 0.000 1.073 257 I HN 0.770 nan 8.210 nan 0.000 0.424 258 E N 0.470 120.641 120.200 -0.048 0.000 2.072 258 E HA -0.186 4.165 4.350 0.000 0.000 0.191 258 E C 2.145 178.711 176.600 -0.057 0.000 0.985 258 E CA 1.483 57.854 56.400 -0.048 0.000 0.801 258 E CB -0.245 29.433 29.700 -0.037 0.000 0.750 258 E HN 0.552 nan 8.360 nan 0.000 0.452 259 E N 0.271 120.435 120.200 -0.060 0.000 2.106 259 E HA -0.118 4.233 4.350 0.000 0.000 0.192 259 E C 2.040 178.583 176.600 -0.094 0.000 0.984 259 E CA 0.791 57.149 56.400 -0.070 0.000 0.806 259 E CB -0.134 29.527 29.700 -0.065 0.000 0.750 259 E HN 0.257 nan 8.360 nan 0.000 0.458 260 A N 1.873 124.632 122.820 -0.102 0.000 1.883 260 A HA -0.064 4.256 4.320 0.000 0.000 0.217 260 A C 1.711 179.215 177.584 -0.134 0.000 1.186 260 A CA 1.404 53.365 52.037 -0.128 0.000 0.624 260 A CB -1.227 17.703 19.000 -0.118 0.000 0.822 260 A HN 0.296 nan 8.150 nan 0.000 0.444 264 L N -0.224 120.930 121.223 -0.114 0.000 2.017 264 L HA -0.118 4.222 4.340 0.000 0.000 0.208 264 L C 2.355 179.304 176.870 0.131 0.000 1.073 264 L CA 1.893 56.748 54.840 0.026 0.000 0.745 264 L CB -0.752 41.182 42.059 -0.208 0.000 0.894 264 L HN 0.419 nan 8.230 nan 0.000 0.432 265 S N -0.356 115.359 115.700 0.024 0.000 2.423 265 S HA -0.073 4.397 4.470 0.000 0.000 0.231 265 S C 1.806 176.413 174.600 0.011 0.000 1.014 265 S CA 1.189 59.409 58.200 0.033 0.000 0.965 265 S CB -0.120 63.079 63.200 -0.003 0.000 0.785 265 S HN 0.544 nan 8.310 nan 0.000 0.495 266 G N -0.473 108.314 108.800 -0.021 0.000 2.459 266 G HA2 0.362 4.322 3.960 0.000 0.000 0.213 266 G HA3 0.362 4.322 3.960 0.000 0.000 0.213 266 G C 1.024 175.904 174.900 -0.033 0.000 1.155 266 G CA 0.644 45.726 45.100 -0.030 0.000 0.811 266 G HN 0.585 nan 8.290 nan 0.000 0.534 267 A N -0.667 122.108 122.820 -0.076 0.000 2.600 267 A HA 0.648 4.968 4.320 0.000 0.000 0.252 267 A C 1.091 178.642 177.584 -0.056 0.000 1.200 267 A CA 0.744 52.726 52.037 -0.093 0.000 0.981 267 A CB 0.421 19.222 19.000 -0.331 0.000 1.207 267 A HN 0.574 nan 8.150 nan 0.000 0.577 268 G N -0.576 108.221 108.800 -0.005 0.000 2.509 268 G HA2 0.555 4.515 3.960 0.000 0.000 0.328 268 G HA3 0.555 4.515 3.960 0.000 0.000 0.328 268 G C -1.473 173.230 174.900 -0.329 0.000 1.194 268 G CA -0.300 44.791 45.100 -0.015 0.000 0.967 268 G HN 0.078 nan 8.290 nan 0.000 0.488 269 D N -0.282 119.598 120.400 -0.866 0.000 2.879 269 D HA 0.266 4.906 4.640 0.000 0.000 0.236 269 D C -1.133 174.284 176.300 -1.471 0.000 1.171 269 D CA -0.379 53.026 54.000 -0.992 0.000 0.868 269 D CB 2.970 43.217 40.800 -0.922 0.000 1.598 269 D HN 0.211 nan 8.370 nan 0.000 0.497 270 L N 2.959 123.615 121.223 -0.946 0.000 2.276 270 L HA 0.352 4.692 4.340 0.000 0.000 0.286 270 L C -1.505 175.033 176.870 -0.553 0.000 1.061 270 L CA -0.002 54.493 54.840 -0.574 0.000 0.807 270 L CB 0.178 42.178 42.059 -0.099 0.000 1.177 270 L HN 0.227 nan 8.230 nan 0.000 0.429 271 Y N 3.256 123.480 120.300 -0.127 0.000 2.587 271 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 271 Y C -0.183 175.688 175.900 -0.050 0.000 1.065 271 Y CA -1.081 56.965 58.100 -0.091 0.000 1.126 271 Y CB 1.734 40.126 38.460 -0.112 0.000 1.279 271 Y HN 0.225 nan 8.280 nan 0.000 0.489 272 V N 1.401 121.404 119.914 0.149 0.000 2.398 272 V HA 0.222 4.342 4.120 0.000 0.000 0.286 272 V C 0.217 176.336 176.094 0.042 0.000 1.026 272 V CA -0.072 62.269 62.300 0.068 0.000 0.868 272 V CB 1.278 33.129 31.823 0.047 0.000 0.982 272 V HN 0.982 nan 8.190 nan 0.000 0.443 273 S N 3.448 119.162 115.700 0.024 0.000 2.327 273 S HA 0.043 4.513 4.470 0.000 0.000 0.213 273 S C 0.345 174.943 174.600 -0.002 0.000 1.032 273 S CA 0.579 58.779 58.200 -0.000 0.000 0.960 273 S CB 0.088 63.283 63.200 -0.008 0.000 0.900 273 S HN 0.943 nan 8.310 nan 0.000 0.469 274 Q N -0.112 119.690 119.800 0.002 0.000 2.353 274 Q HA 0.552 4.892 4.340 0.000 0.000 0.275 274 Q C -0.593 175.410 176.000 0.005 0.000 1.029 274 Q CA -0.571 55.233 55.803 0.002 0.000 0.848 274 Q CB 0.838 29.578 28.738 0.004 0.000 1.390 274 Q HN 0.404 nan 8.270 nan 0.000 0.401 275 I N -0.473 120.100 120.570 0.005 0.000 3.927 275 I HA 0.341 4.511 4.170 0.000 0.000 0.332 275 I C 0.211 176.332 176.117 0.007 0.000 1.485 275 I CA -0.257 61.047 61.300 0.007 0.000 1.131 275 I CB 0.784 38.788 38.000 0.008 0.000 1.092 275 I HN 0.515 nan 8.210 nan 0.000 0.410 276 V N -3.041 116.877 119.914 0.007 0.000 3.604 276 V HA 0.402 4.522 4.120 0.000 0.000 0.277 276 V C 0.649 176.749 176.094 0.010 0.000 1.399 276 V CA -0.049 62.256 62.300 0.009 0.000 1.034 276 V CB -0.660 31.169 31.823 0.010 0.000 0.824 276 V HN 0.300 nan 8.190 nan 0.000 0.439 277 N N 1.799 120.505 118.700 0.009 0.000 2.458 277 N HA 0.408 5.148 4.740 0.000 0.000 0.271 277 N C -2.002 173.513 175.510 0.008 0.000 1.210 277 N CA -1.775 51.280 53.050 0.008 0.000 0.978 277 N CB 0.745 39.235 38.487 0.006 0.000 1.206 277 N HN 0.008 nan 8.380 nan 0.000 0.536 278 P HA -0.012 nan 4.420 nan 0.000 0.219 278 P C -0.126 177.182 177.300 0.014 0.000 1.146 278 P CA 1.251 64.358 63.100 0.010 0.000 0.808 278 P CB 0.380 32.087 31.700 0.012 0.000 0.779 279 L N -1.128 120.104 121.223 0.015 0.000 2.342 279 L HA 0.361 4.701 4.340 0.000 0.000 0.271 279 L C 0.464 177.340 176.870 0.010 0.000 1.008 279 L CA -1.065 53.785 54.840 0.016 0.000 0.818 279 L CB 2.262 44.334 42.059 0.022 0.000 1.296 279 L HN -0.258 nan 8.230 nan 0.000 0.427 280 K N 0.809 121.215 120.400 0.011 0.000 2.087 280 K HA 0.604 4.924 4.320 0.000 0.000 0.255 280 K C -0.763 175.842 176.600 0.008 0.000 0.988 280 K CA -0.573 55.719 56.287 0.009 0.000 0.915 280 K CB 1.656 34.163 32.500 0.011 0.000 1.043 280 K HN 0.466 nan 8.250 nan 0.000 0.457 281 T N 0.725 115.283 114.554 0.006 0.000 2.881 281 T HA 0.572 4.922 4.350 0.000 0.000 0.290 281 T C -1.167 173.542 174.700 0.014 0.000 1.000 281 T CA -0.737 61.365 62.100 0.004 0.000 0.978 281 T CB 1.706 70.567 68.868 -0.011 0.000 0.997 281 T HN 0.675 nan 8.240 nan 0.000 0.443 282 A N 3.103 125.936 122.820 0.022 0.000 2.430 282 A HA 0.996 5.316 4.320 0.000 0.000 0.300 282 A C -0.676 176.935 177.584 0.045 0.000 1.124 282 A CA -1.090 50.971 52.037 0.040 0.000 0.766 282 A CB 1.497 20.526 19.000 0.048 0.000 1.328 282 A HN 0.883 nan 8.150 nan 0.000 0.424 283 R N -0.094 120.446 120.500 0.068 0.000 2.698 283 R HA 0.665 5.005 4.340 0.000 0.000 0.275 283 R C -2.175 174.182 176.300 0.095 0.000 1.001 283 R CA -0.509 55.636 56.100 0.075 0.000 0.896 283 R CB 1.331 31.656 30.300 0.043 0.000 1.218 283 R HN 0.523 nan 8.270 nan 0.000 0.462 284 F N 1.286 121.229 119.950 -0.011 0.000 2.427 284 F HA 0.439 4.966 4.527 0.000 0.000 0.346 284 F C -0.444 175.367 175.800 0.019 0.000 1.120 284 F CA -0.287 57.700 58.000 -0.022 0.000 1.033 284 F CB 2.111 41.105 39.000 -0.009 0.000 1.126 284 F HN 0.628 nan 8.300 nan 0.000 0.462 285 S N 6.342 121.860 115.700 -0.304 0.000 2.454 285 S HA 0.754 5.224 4.470 0.000 0.000 0.306 285 S C -1.520 173.158 174.600 0.131 0.000 1.100 285 S CA -0.542 57.673 58.200 0.025 0.000 1.087 285 S CB 0.839 64.109 63.200 0.117 0.000 1.019 285 S HN 0.641 nan 8.310 nan 0.000 0.480 286 L N 4.444 125.928 121.223 0.434 0.000 2.408 286 L HA 0.799 5.139 4.340 0.000 0.000 0.268 286 L C -0.082 177.039 176.870 0.418 0.000 0.986 286 L CA -0.347 54.745 54.840 0.421 0.000 0.820 286 L CB 1.598 43.891 42.059 0.390 0.000 1.303 286 L HN 0.754 nan 8.230 nan 0.000 0.411 287 A N 4.630 127.539 122.820 0.150 0.000 2.511 287 A HA 0.227 4.548 4.320 0.000 0.000 0.242 287 A C 1.219 178.799 177.584 -0.006 0.000 1.069 287 A CA 0.055 51.891 52.037 -0.335 0.000 0.763 287 A CB -0.089 18.615 19.000 -0.495 0.000 1.001 287 A HN 0.966 nan 8.150 nan 0.000 0.498 288 L N 1.333 122.586 121.223 0.051 0.000 2.129 288 L HA -0.276 4.064 4.340 0.000 0.000 0.212 288 L C 2.357 179.335 176.870 0.180 0.000 1.087 288 L CA 2.164 57.158 54.840 0.257 0.000 0.757 288 L CB -0.798 41.348 42.059 0.144 0.000 0.896 288 L HN 1.098 nan 8.230 nan 0.000 0.434 289 H N -2.895 116.165 119.070 -0.016 0.000 2.495 289 H HA -0.145 4.411 4.556 0.000 0.000 0.287 289 H C 1.889 177.121 175.328 -0.160 0.000 1.033 289 H CA 1.077 57.054 56.048 -0.119 0.000 1.307 289 H CB -0.677 28.950 29.762 -0.224 0.000 1.401 289 H HN 0.221 nan 8.280 nan 0.000 0.555 290 Y N 0.078 120.168 120.300 -0.350 0.000 2.200 290 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 290 Y C 1.805 177.529 175.900 -0.294 0.000 1.137 290 Y CA 1.179 59.084 58.100 -0.324 0.000 1.163 290 Y CB -0.697 37.459 38.460 -0.507 0.000 0.988 290 Y HN 0.181 nan 8.280 nan 0.000 0.518 291 F N 0.043 120.025 119.950 0.053 0.000 2.102 291 F HA -0.208 4.319 4.527 0.000 0.000 0.298 291 F C 2.433 178.228 175.800 -0.008 0.000 1.105 291 F CA 1.660 59.654 58.000 -0.009 0.000 1.239 291 F CB -1.075 37.903 39.000 -0.036 0.000 0.991 291 F HN -0.141 nan 8.300 nan 0.000 0.474 292 E N 0.054 120.368 120.200 0.190 0.000 2.051 292 E HA -0.216 4.134 4.350 0.000 0.000 0.192 292 E C 2.081 178.722 176.600 0.068 0.000 0.991 292 E CA 1.427 57.893 56.400 0.110 0.000 0.799 292 E CB -0.535 29.222 29.700 0.095 0.000 0.748 292 E HN 0.452 nan 8.360 nan 0.000 0.449 293 K N -0.053 120.382 120.400 0.058 0.000 2.152 293 K HA -0.030 4.290 4.320 0.000 0.000 0.206 293 K C 2.044 178.658 176.600 0.024 0.000 1.048 293 K CA 1.103 57.414 56.287 0.040 0.000 0.933 293 K CB -0.182 32.351 32.500 0.055 0.000 0.721 293 K HN 0.215 nan 8.250 nan 0.000 0.447 294 L N -0.481 120.750 121.223 0.012 0.000 2.591 294 L HA 0.116 4.456 4.340 0.000 0.000 0.228 294 L C 0.866 177.735 176.870 -0.001 0.000 1.133 294 L CA 0.208 55.038 54.840 -0.016 0.000 0.880 294 L CB 0.103 42.118 42.059 -0.074 0.000 1.033 294 L HN 0.451 nan 8.230 nan 0.000 0.450 295 G N 0.266 109.081 108.800 0.025 0.000 2.137 295 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 295 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 295 G C 0.079 175.002 174.900 0.037 0.000 1.002 295 G CA 0.206 45.322 45.100 0.027 0.000 0.702 295 G HN 0.129 nan 8.290 nan 0.000 0.515 296 V N 0.000 119.957 119.914 0.071 0.000 2.409 296 V HA 0.000 4.120 4.120 0.000 0.000 0.244 296 V CA 0.000 62.349 62.300 0.082 0.000 1.235 296 V CB 0.000 31.901 31.823 0.129 0.000 1.184 296 V HN 0.000 nan 8.190 nan 0.000 0.556