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 3h4f_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHALA 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 PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.073 52.037 0.059 0.000 0.836 4 A CB 0.000 19.060 19.000 0.100 0.000 0.831 5 T N -0.355 114.204 114.554 0.008 0.000 2.847 5 T HA 0.620 4.969 4.350 -0.000 0.000 0.279 5 T C 1.504 176.183 174.700 -0.035 0.000 0.984 5 T CA 0.310 62.405 62.100 -0.008 0.000 0.988 5 T CB 1.354 70.216 68.868 -0.010 0.000 1.040 5 T HN 2.027 nan 8.240 nan 0.000 0.528 6 A N 1.041 123.837 122.820 -0.039 0.000 1.940 6 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 6 A C 2.635 180.177 177.584 -0.070 0.000 1.176 6 A CA 1.989 53.989 52.037 -0.063 0.000 0.631 6 A CB -1.587 17.386 19.000 -0.046 0.000 0.814 6 A HN 1.251 nan 8.150 nan 0.000 0.446 7 A N -0.149 122.642 122.820 -0.049 0.000 1.877 7 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 7 A C 1.917 179.469 177.584 -0.053 0.000 1.186 7 A CA 1.712 53.722 52.037 -0.046 0.000 0.620 7 A CB -0.563 18.419 19.000 -0.031 0.000 0.822 7 A HN 0.646 nan 8.150 nan 0.000 0.443 8 E N -0.372 119.799 120.200 -0.048 0.000 2.106 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 8 E C 1.837 178.389 176.600 -0.081 0.000 0.984 8 E CA 1.178 57.551 56.400 -0.045 0.000 0.806 8 E CB -0.280 29.408 29.700 -0.020 0.000 0.750 8 E HN 0.720 nan 8.360 nan 0.000 0.458 9 I N 1.073 121.561 120.570 -0.137 0.000 2.315 9 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 9 I C 2.499 178.490 176.117 -0.210 0.000 1.117 9 I CA 0.758 61.897 61.300 -0.269 0.000 1.404 9 I CB -0.249 37.488 38.000 -0.437 0.000 1.071 9 I HN 0.064 nan 8.210 nan 0.000 0.419 10 A N 0.797 123.530 122.820 -0.144 0.000 1.972 10 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 10 A C 2.463 179.997 177.584 -0.085 0.000 1.169 10 A CA 1.682 53.654 52.037 -0.107 0.000 0.635 10 A CB -0.620 18.332 19.000 -0.080 0.000 0.810 10 A HN 0.425 nan 8.150 nan 0.000 0.446 11 A N -0.646 122.130 122.820 -0.074 0.000 2.119 11 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 11 A C 1.010 178.562 177.584 -0.053 0.000 1.152 11 A CA -0.002 52.002 52.037 -0.054 0.000 0.708 11 A CB -0.400 18.576 19.000 -0.041 0.000 0.805 11 A HN 0.448 nan 8.150 nan 0.000 0.460 12 L N 1.546 122.728 121.223 -0.068 0.000 2.461 12 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 12 L C -1.855 174.983 176.870 -0.054 0.000 1.197 12 L CA -1.697 53.110 54.840 -0.054 0.000 0.836 12 L CB 0.127 42.150 42.059 -0.059 0.000 1.105 12 L HN 0.164 nan 8.230 nan 0.000 0.477 13 P HA 0.159 nan 4.420 nan 0.000 0.271 13 P C -1.131 176.139 177.300 -0.051 0.000 1.218 13 P CA -0.161 62.913 63.100 -0.043 0.000 0.780 13 P CB 0.624 32.303 31.700 -0.034 0.000 0.901 14 R N 1.264 121.727 120.500 -0.061 0.000 2.562 14 R HA 0.468 4.808 4.340 -0.000 0.000 0.298 14 R C -0.103 176.145 176.300 -0.087 0.000 0.961 14 R CA -0.726 55.327 56.100 -0.078 0.000 0.881 14 R CB 1.922 32.171 30.300 -0.084 0.000 1.159 14 R HN 0.495 nan 8.270 nan 0.000 0.450 15 Q N 2.672 122.403 119.800 -0.116 0.000 2.310 15 Q HA 0.249 4.589 4.340 -0.000 0.000 0.270 15 Q C -1.318 174.553 176.000 -0.214 0.000 1.025 15 Q CA -1.006 54.717 55.803 -0.134 0.000 0.772 15 Q CB 1.555 30.227 28.738 -0.109 0.000 1.253 15 Q HN 0.292 nan 8.270 nan 0.000 0.450 16 K N 3.010 123.298 120.400 -0.188 0.000 2.276 16 K HA 0.321 4.641 4.320 -0.000 0.000 0.285 16 K C -1.560 174.885 176.600 -0.259 0.000 1.062 16 K CA -0.242 55.909 56.287 -0.227 0.000 0.918 16 K CB 1.032 33.449 32.500 -0.139 0.000 1.055 16 K HN 0.395 nan 8.250 nan 0.000 0.477 17 V N 4.294 123.956 119.914 -0.420 0.000 2.427 17 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 17 V C -0.313 175.664 176.094 -0.196 0.000 1.034 17 V CA -0.819 61.245 62.300 -0.394 0.000 0.893 17 V CB 1.389 32.769 31.823 -0.739 0.000 0.982 17 V HN 0.762 nan 8.190 nan 0.000 0.452 18 E N 3.872 124.017 120.200 -0.092 0.000 2.105 18 E HA 0.402 4.752 4.350 -0.000 0.000 0.285 18 E C -0.533 176.115 176.600 0.081 0.000 1.055 18 E CA -0.018 56.387 56.400 0.009 0.000 0.843 18 E CB 0.765 30.479 29.700 0.022 0.000 1.067 18 E HN 0.491 nan 8.360 nan 0.000 0.398 19 L N 3.376 124.686 121.223 0.144 0.000 2.439 19 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 19 L C 0.107 177.105 176.870 0.214 0.000 1.179 19 L CA -0.515 54.464 54.840 0.232 0.000 0.828 19 L CB 0.430 42.629 42.059 0.233 0.000 1.106 19 L HN 0.326 nan 8.230 nan 0.000 0.467 20 V N -1.559 118.512 119.914 0.262 0.000 2.919 20 V HA 0.490 4.610 4.120 -0.000 0.000 0.316 20 V C -0.530 175.710 176.094 0.244 0.000 1.077 20 V CA -1.127 61.308 62.300 0.225 0.000 0.977 20 V CB 1.904 33.858 31.823 0.218 0.000 1.039 20 V HN 0.533 nan 8.190 nan 0.000 0.441 21 D N 3.295 123.833 120.400 0.230 0.000 2.424 21 D HA 0.327 4.967 4.640 -0.000 0.000 0.244 21 D C -2.464 174.003 176.300 0.277 0.000 1.134 21 D CA -0.946 53.191 54.000 0.229 0.000 0.881 21 D CB 0.958 41.874 40.800 0.192 0.000 1.191 21 D HN 0.512 nan 8.370 nan 0.000 0.445 22 P HA 0.022 nan 4.420 nan 0.000 0.266 22 P C -1.837 175.460 177.300 -0.005 0.000 1.193 22 P CA -0.810 62.355 63.100 0.107 0.000 0.770 22 P CB 0.121 31.830 31.700 0.015 0.000 0.836 23 P HA 0.046 nan 4.420 nan 0.000 0.249 23 P C -0.163 177.073 177.300 -0.107 0.000 1.229 23 P CA 0.352 63.309 63.100 -0.238 0.000 0.788 23 P CB 0.115 31.557 31.700 -0.430 0.000 1.072 24 F N -0.013 120.048 119.950 0.186 0.000 2.399 24 F HA 0.285 4.812 4.527 0.000 0.000 0.313 24 F C 1.103 176.982 175.800 0.131 0.000 1.202 24 F CA -0.521 57.565 58.000 0.143 0.000 1.192 24 F CB 0.314 39.381 39.000 0.113 0.000 1.256 24 F HN -0.372 nan 8.300 nan 0.000 0.558 25 V N -0.057 120.032 119.914 0.292 0.000 2.760 25 V HA 0.198 4.318 4.120 -0.000 0.000 0.309 25 V C -0.194 176.009 176.094 0.182 0.000 1.077 25 V CA -1.133 61.261 62.300 0.158 0.000 0.910 25 V CB 1.604 33.465 31.823 0.063 0.000 1.008 25 V HN 0.819 nan 8.190 nan 0.000 0.424 26 H N 2.671 121.890 119.070 0.248 0.000 2.913 26 H HA 0.455 5.011 4.556 0.000 0.000 0.365 26 H C 0.277 175.789 175.328 0.308 0.000 1.155 26 H CA 0.030 56.222 56.048 0.239 0.000 1.417 26 H CB 0.890 30.792 29.762 0.233 0.000 1.386 26 H HN 0.825 nan 8.280 nan 0.000 0.614 27 A N 3.660 126.702 122.820 0.371 0.000 2.567 27 A HA 0.128 4.448 4.320 -0.000 0.000 0.240 27 A C 0.180 177.995 177.584 0.385 0.000 1.053 27 A CA 0.449 52.625 52.037 0.232 0.000 0.755 27 A CB -0.435 18.646 19.000 0.134 0.000 0.978 27 A HN 1.023 nan 8.150 nan 0.000 0.507 28 H N -0.357 118.818 119.070 0.174 0.000 2.960 28 H HA 0.718 5.274 4.556 -0.000 0.000 0.323 28 H C -0.922 174.486 175.328 0.134 0.000 1.326 28 H CA -0.324 55.838 56.048 0.191 0.000 1.124 28 H CB 0.804 30.669 29.762 0.172 0.000 1.853 28 H HN 0.737 nan 8.280 nan 0.000 0.536 29 S N -0.182 115.661 115.700 0.239 0.000 2.537 29 S HA 0.235 4.705 4.470 -0.000 0.000 0.301 29 S C 0.645 175.428 174.600 0.304 0.000 1.092 29 S CA -0.838 57.435 58.200 0.123 0.000 1.048 29 S CB 2.935 66.174 63.200 0.064 0.000 1.053 29 S HN 0.724 nan 8.310 nan 0.000 0.501 30 Q N 0.421 120.296 119.800 0.124 0.000 2.049 30 Q HA 0.082 4.422 4.340 -0.000 0.000 0.198 30 Q C 0.067 176.213 176.000 0.243 0.000 0.971 30 Q CA 0.924 56.806 55.803 0.131 0.000 0.833 30 Q CB -0.045 28.587 28.738 -0.177 0.000 0.896 30 Q HN 0.620 nan 8.270 nan 0.000 0.434 31 V N 1.502 121.467 119.914 0.085 0.000 2.509 31 V HA 0.315 4.435 4.120 -0.000 0.000 0.284 31 V C -0.006 175.991 176.094 -0.162 0.000 1.047 31 V CA -0.700 61.605 62.300 0.009 0.000 0.952 31 V CB 1.114 32.919 31.823 -0.030 0.000 0.988 31 V HN 0.252 nan 8.190 nan 0.000 0.469 32 A N 4.346 126.912 122.820 -0.425 0.000 2.498 32 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 32 A C 0.297 177.705 177.584 -0.294 0.000 1.068 32 A CA -0.091 51.517 52.037 -0.714 0.000 0.766 32 A CB -0.090 18.556 19.000 -0.590 0.000 1.003 32 A HN 0.883 nan 8.150 nan 0.000 0.497 33 E N 1.500 121.564 120.200 -0.227 0.000 2.046 33 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 33 E C 0.764 177.311 176.600 -0.088 0.000 0.989 33 E CA 0.498 56.831 56.400 -0.112 0.000 0.798 33 E CB 0.863 30.523 29.700 -0.066 0.000 1.086 33 E HN 1.316 nan 8.360 nan 0.000 0.399 34 G N 2.541 111.297 108.800 -0.072 0.000 2.632 34 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.224 34 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.224 34 G C 0.336 175.205 174.900 -0.052 0.000 1.341 34 G CA -0.728 44.341 45.100 -0.051 0.000 0.880 34 G HN 0.718 nan 8.290 nan 0.000 0.566 35 G N -0.266 108.515 108.800 -0.032 0.000 2.525 35 G HA2 0.696 4.656 3.960 -0.000 0.000 0.287 35 G HA3 0.696 4.656 3.960 -0.000 0.000 0.287 35 G C -2.274 172.621 174.900 -0.008 0.000 1.350 35 G CA -0.313 44.775 45.100 -0.019 0.000 1.039 35 G HN 0.710 nan 8.290 nan 0.000 0.513 36 P HA 0.083 nan 4.420 nan 0.000 0.261 36 P C -0.358 176.977 177.300 0.059 0.000 1.165 36 P CA 0.737 63.866 63.100 0.048 0.000 0.759 36 P CB 0.403 32.158 31.700 0.090 0.000 0.772 37 K N 1.285 121.724 120.400 0.065 0.000 2.340 37 K HA 0.516 4.836 4.320 -0.000 0.000 0.244 37 K C -0.961 175.687 176.600 0.080 0.000 0.973 37 K CA -1.144 55.169 56.287 0.043 0.000 0.828 37 K CB 1.949 34.453 32.500 0.007 0.000 1.226 37 K HN 0.035 nan 8.250 nan 0.000 0.437 38 V N 2.831 122.754 119.914 0.015 0.000 2.368 38 V HA 0.139 4.259 4.120 -0.000 0.000 0.266 38 V C -0.365 175.682 176.094 -0.077 0.000 1.045 38 V CA -0.718 61.575 62.300 -0.012 0.000 0.899 38 V CB 1.024 32.797 31.823 -0.084 0.000 1.006 38 V HN 0.397 nan 8.190 nan 0.000 0.470 39 V N 5.323 125.180 119.914 -0.095 0.000 2.364 39 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 39 V C 0.203 176.077 176.094 -0.366 0.000 1.036 39 V CA -0.654 61.507 62.300 -0.232 0.000 0.880 39 V CB 1.042 32.771 31.823 -0.156 0.000 0.991 39 V HN 0.877 nan 8.190 nan 0.000 0.460 40 E N 4.777 124.688 120.200 -0.482 0.000 2.156 40 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 40 E C -1.384 174.862 176.600 -0.590 0.000 0.965 40 E CA -0.249 55.929 56.400 -0.371 0.000 0.789 40 E CB 1.556 31.127 29.700 -0.215 0.000 1.098 40 E HN 0.558 nan 8.360 nan 0.000 0.397 41 F N 0.543 120.453 119.950 -0.066 0.000 2.563 41 F HA 0.434 4.961 4.527 0.000 0.000 0.316 41 F C 0.216 176.003 175.800 -0.021 0.000 1.076 41 F CA -0.789 57.180 58.000 -0.052 0.000 0.921 41 F CB 2.389 41.360 39.000 -0.049 0.000 1.209 41 F HN 0.143 nan 8.300 nan 0.000 0.462 42 T N 3.564 118.228 114.554 0.183 0.000 2.848 42 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 42 T C -0.644 174.133 174.700 0.128 0.000 0.995 42 T CA -0.649 61.526 62.100 0.124 0.000 0.970 42 T CB 1.229 70.143 68.868 0.076 0.000 0.976 42 T HN 0.418 nan 8.240 nan 0.000 0.441 43 M N 2.896 122.567 119.600 0.119 0.000 2.263 43 M HA 0.459 4.939 4.480 -0.000 0.000 0.295 43 M C -1.089 175.292 176.300 0.133 0.000 1.028 43 M CA -0.946 54.432 55.300 0.131 0.000 0.921 43 M CB 2.478 35.157 32.600 0.132 0.000 1.601 43 M HN 0.252 nan 8.290 nan 0.000 0.440 44 V N 4.426 124.410 119.914 0.117 0.000 2.439 44 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 44 V C 0.025 176.167 176.094 0.080 0.000 1.039 44 V CA -0.567 61.788 62.300 0.092 0.000 0.913 44 V CB 1.621 33.486 31.823 0.070 0.000 0.983 44 V HN 0.683 nan 8.190 nan 0.000 0.460 45 I N 4.900 125.493 120.570 0.039 0.000 2.416 45 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 45 I C 0.229 176.308 176.117 -0.065 0.000 1.051 45 I CA 0.097 61.352 61.300 -0.075 0.000 1.375 45 I CB 0.548 38.416 38.000 -0.219 0.000 1.407 45 I HN 0.504 nan 8.210 nan 0.000 0.516 46 E N 6.615 126.767 120.200 -0.081 0.000 2.182 46 E HA 0.255 4.605 4.350 -0.000 0.000 0.258 46 E C -0.912 175.647 176.600 -0.069 0.000 0.879 46 E CA -0.521 55.853 56.400 -0.043 0.000 0.754 46 E CB 1.398 31.093 29.700 -0.008 0.000 1.162 46 E HN 0.495 nan 8.360 nan 0.000 0.419 47 E N 3.053 123.231 120.200 -0.037 0.000 2.104 47 E HA 0.119 4.469 4.350 -0.000 0.000 0.278 47 E C -0.283 176.330 176.600 0.021 0.000 1.127 47 E CA 0.057 56.452 56.400 -0.009 0.000 0.897 47 E CB 0.341 30.070 29.700 0.048 0.000 1.043 47 E HN 0.284 nan 8.360 nan 0.000 0.410 48 K N 1.698 122.097 120.400 -0.001 0.000 2.477 48 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 48 K C -0.832 175.718 176.600 -0.085 0.000 0.952 48 K CA -1.096 55.178 56.287 -0.020 0.000 0.826 48 K CB 1.867 34.349 32.500 -0.030 0.000 1.331 48 K HN -0.023 nan 8.250 nan 0.000 0.437 49 K N 2.384 122.697 120.400 -0.146 0.000 2.349 49 K HA 0.267 4.587 4.320 -0.000 0.000 0.288 49 K C -0.106 176.382 176.600 -0.187 0.000 1.058 49 K CA -0.326 55.799 56.287 -0.271 0.000 0.953 49 K CB 0.238 32.568 32.500 -0.284 0.000 0.997 49 K HN 0.641 nan 8.250 nan 0.000 0.477 50 I N -0.724 119.718 120.570 -0.214 0.000 2.740 50 I HA 0.478 4.648 4.170 -0.000 0.000 0.303 50 I C -0.649 175.330 176.117 -0.230 0.000 1.044 50 I CA -1.265 59.926 61.300 -0.183 0.000 1.064 50 I CB 1.858 39.767 38.000 -0.151 0.000 1.249 50 I HN 0.082 nan 8.210 nan 0.000 0.433 51 V N 5.704 125.507 119.914 -0.185 0.000 2.394 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.282 51 V C 0.909 176.875 176.094 -0.214 0.000 1.031 51 V CA -0.382 61.801 62.300 -0.195 0.000 0.881 51 V CB 1.424 33.171 31.823 -0.127 0.000 0.982 51 V HN 0.823 nan 8.190 nan 0.000 0.451 52 I N 0.410 120.798 120.570 -0.303 0.000 4.018 52 I HA 0.465 4.635 4.170 -0.000 0.000 0.337 52 I C 0.045 176.047 176.117 -0.190 0.000 1.327 52 I CA -0.107 61.006 61.300 -0.311 0.000 1.100 52 I CB 0.453 38.091 38.000 -0.603 0.000 1.025 52 I HN 0.674 nan 8.210 nan 0.000 0.396 53 D N -1.395 118.922 120.400 -0.138 0.000 2.643 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.283 53 D C -0.267 176.017 176.300 -0.028 0.000 1.242 53 D CA -0.559 53.417 54.000 -0.039 0.000 0.863 53 D CB 0.589 41.418 40.800 0.048 0.000 1.382 53 D HN -0.220 nan 8.370 nan 0.000 0.444 54 D N -0.517 119.882 120.400 -0.001 0.000 2.312 54 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 54 D C 1.790 178.094 176.300 0.007 0.000 0.964 54 D CA 1.388 55.388 54.000 0.000 0.000 0.877 54 D CB -0.216 40.589 40.800 0.008 0.000 0.924 54 D HN 0.499 nan 8.370 nan 0.000 0.515 55 A N -0.224 122.609 122.820 0.023 0.000 2.014 55 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 55 A C 1.900 179.493 177.584 0.016 0.000 1.163 55 A CA 1.458 53.516 52.037 0.035 0.000 0.652 55 A CB -0.161 18.888 19.000 0.082 0.000 0.808 55 A HN 0.281 nan 8.150 nan 0.000 0.449 56 G N -2.015 106.778 108.800 -0.013 0.000 2.154 56 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.186 56 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.186 56 G C 0.253 175.115 174.900 -0.064 0.000 1.000 56 G CA 0.115 45.192 45.100 -0.040 0.000 0.664 56 G HN 0.584 nan 8.290 nan 0.000 0.513 57 T N 1.714 116.222 114.554 -0.077 0.000 2.871 57 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 57 T C 0.484 175.033 174.700 -0.251 0.000 0.998 57 T CA 1.194 63.202 62.100 -0.154 0.000 1.162 57 T CB 0.642 69.326 68.868 -0.307 0.000 0.947 57 T HN 0.796 nan 8.240 nan 0.000 0.536 58 E N 1.668 121.743 120.200 -0.207 0.000 2.227 58 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 58 E C -1.293 175.151 176.600 -0.261 0.000 0.907 58 E CA -1.072 55.181 56.400 -0.244 0.000 0.786 58 E CB 1.522 31.108 29.700 -0.190 0.000 1.191 58 E HN 0.266 nan 8.360 nan 0.000 0.411 59 V N 1.963 121.668 119.914 -0.348 0.000 2.823 59 V HA 0.177 4.297 4.120 -0.000 0.000 0.312 59 V C -0.679 175.258 176.094 -0.263 0.000 1.072 59 V CA -0.893 61.226 62.300 -0.303 0.000 0.937 59 V CB 2.073 33.543 31.823 -0.587 0.000 1.013 59 V HN 0.747 nan 8.190 nan 0.000 0.430 60 H N 3.418 122.423 119.070 -0.108 0.000 3.067 60 H HA 0.381 4.937 4.556 -0.000 0.000 0.265 60 H C 0.435 175.677 175.328 -0.143 0.000 1.234 60 H CA 0.097 56.090 56.048 -0.091 0.000 1.452 60 H CB 0.891 30.629 29.762 -0.039 0.000 1.527 60 H HN 0.763 nan 8.280 nan 0.000 0.486 61 A N 4.799 127.576 122.820 -0.071 0.000 2.425 61 A HA 0.291 4.611 4.320 -0.000 0.000 0.249 61 A C 0.362 177.882 177.584 -0.106 0.000 1.084 61 A CA -0.430 51.566 52.037 -0.069 0.000 0.781 61 A CB 0.280 19.253 19.000 -0.045 0.000 1.019 61 A HN 0.717 nan 8.150 nan 0.000 0.490 62 L N 2.367 123.484 121.223 -0.176 0.000 2.283 62 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 62 L C 0.292 176.987 176.870 -0.291 0.000 1.033 62 L CA -0.187 54.495 54.840 -0.264 0.000 0.848 62 L CB 1.089 42.941 42.059 -0.346 0.000 1.226 62 L HN 0.744 nan 8.230 nan 0.000 0.429 63 A N 3.426 126.093 122.820 -0.255 0.000 2.310 63 A HA 0.654 4.974 4.320 -0.000 0.000 0.304 63 A C -0.640 176.871 177.584 -0.122 0.000 1.231 63 A CA -0.468 51.482 52.037 -0.145 0.000 0.799 63 A CB 0.336 19.312 19.000 -0.040 0.000 1.162 63 A HN 0.436 nan 8.150 nan 0.000 0.486 64 F N 2.354 122.308 119.950 0.008 0.000 2.590 64 F HA 0.063 4.590 4.527 -0.000 0.000 0.389 64 F C 1.489 177.329 175.800 0.066 0.000 1.049 64 F CA 1.512 59.541 58.000 0.049 0.000 1.199 64 F CB -0.063 39.032 39.000 0.159 0.000 1.058 64 F HN 0.866 nan 8.300 nan 0.000 0.556 65 N N 1.945 120.787 118.700 0.236 0.000 2.778 65 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 65 N C 0.969 176.553 175.510 0.123 0.000 1.069 65 N CA 1.507 54.659 53.050 0.169 0.000 0.831 65 N CB -1.092 37.509 38.487 0.191 0.000 1.142 65 N HN 1.155 nan 8.380 nan 0.000 0.573 66 G N -2.566 106.289 108.800 0.092 0.000 2.157 66 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 66 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 66 G C 0.079 175.015 174.900 0.061 0.000 0.979 66 G CA 1.230 46.364 45.100 0.056 0.000 0.650 66 G HN 1.403 nan 8.290 nan 0.000 0.529 67 T N -2.664 111.945 114.554 0.093 0.000 2.907 67 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 67 T C -0.671 174.083 174.700 0.091 0.000 1.043 67 T CA -0.523 61.629 62.100 0.087 0.000 1.003 67 T CB 3.003 71.934 68.868 0.105 0.000 1.084 67 T HN 0.855 nan 8.240 nan 0.000 0.483 68 V N 4.027 123.979 119.914 0.063 0.000 2.378 68 V HA 0.486 4.606 4.120 -0.000 0.000 0.288 68 V C -2.048 174.046 176.094 0.001 0.000 1.016 68 V CA -1.904 60.426 62.300 0.050 0.000 0.840 68 V CB 1.324 33.199 31.823 0.085 0.000 0.994 68 V HN 0.840 nan 8.190 nan 0.000 0.431 69 P HA 0.191 nan 4.420 nan 0.000 0.274 69 P C 0.382 177.759 177.300 0.129 0.000 1.256 69 P CA 0.033 63.140 63.100 0.011 0.000 0.795 69 P CB 0.859 32.524 31.700 -0.059 0.000 1.038 70 G N 0.783 109.702 108.800 0.199 0.000 2.664 70 G HA2 0.266 4.226 3.960 -0.000 0.000 0.242 70 G HA3 0.266 4.226 3.960 -0.000 0.000 0.242 70 G C -2.277 172.816 174.900 0.322 0.000 1.225 70 G CA -0.802 44.493 45.100 0.326 0.000 0.849 70 G HN 0.416 nan 8.290 nan 0.000 0.581 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C -0.350 177.079 177.300 0.215 0.000 1.237 71 P CA -0.633 62.638 63.100 0.285 0.000 0.793 71 P CB 1.086 32.928 31.700 0.237 0.000 0.977 72 L N 2.411 123.695 121.223 0.103 0.000 2.361 72 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 72 L C 0.308 177.163 176.870 -0.025 0.000 1.113 72 L CA 0.292 55.057 54.840 -0.125 0.000 0.849 72 L CB -0.266 41.625 42.059 -0.280 0.000 1.155 72 L HN 0.290 nan 8.230 nan 0.000 0.452 73 M N 4.994 124.536 119.600 -0.097 0.000 2.209 73 M HA 0.447 4.927 4.480 -0.000 0.000 0.355 73 M C -0.965 175.310 176.300 -0.043 0.000 1.171 73 M CA -0.594 54.568 55.300 -0.231 0.000 1.069 73 M CB 1.659 33.745 32.600 -0.856 0.000 1.622 73 M HN 0.259 nan 8.290 nan 0.000 0.459 74 V N 4.494 124.567 119.914 0.265 0.000 2.487 74 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 74 V C -0.275 175.969 176.094 0.250 0.000 1.028 74 V CA -0.700 61.642 62.300 0.070 0.000 0.860 74 V CB 1.660 33.288 31.823 -0.325 0.000 0.991 74 V HN 0.758 nan 8.190 nan 0.000 0.427 75 V N 1.872 121.829 119.914 0.073 0.000 3.156 75 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 75 V C -0.997 175.047 176.094 -0.084 0.000 1.234 75 V CA -0.847 61.508 62.300 0.091 0.000 1.065 75 V CB 2.283 34.152 31.823 0.076 0.000 1.088 75 V HN 0.822 nan 8.190 nan 0.000 0.451 76 H N -0.385 118.715 119.070 0.050 0.000 2.651 76 H HA 0.566 5.122 4.556 -0.000 0.000 0.353 76 H C -0.173 175.161 175.328 0.009 0.000 1.178 76 H CA -0.354 55.720 56.048 0.043 0.000 1.224 76 H CB 1.068 30.853 29.762 0.037 0.000 1.702 76 H HN 0.891 nan 8.280 nan 0.000 0.550 77 Q N 1.037 120.920 119.800 0.139 0.000 2.315 77 Q HA -0.090 4.250 4.340 -0.000 0.000 0.289 77 Q C -0.311 175.690 176.000 0.002 0.000 1.044 77 Q CA 0.666 56.503 55.803 0.057 0.000 0.920 77 Q CB 0.190 28.972 28.738 0.073 0.000 1.214 77 Q HN 0.735 nan 8.270 nan 0.000 0.392 78 D N 1.284 121.630 120.400 -0.090 0.000 2.911 78 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 78 D C -0.723 175.436 176.300 -0.236 0.000 1.041 78 D CA 1.082 54.976 54.000 -0.177 0.000 1.013 78 D CB -0.627 40.120 40.800 -0.089 0.000 1.093 78 D HN 0.591 nan 8.370 nan 0.000 0.431 79 D N -0.491 119.821 120.400 -0.148 0.000 2.361 79 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 79 D C 0.366 176.462 176.300 -0.340 0.000 1.200 79 D CA 0.434 54.367 54.000 -0.111 0.000 0.915 79 D CB 0.219 41.011 40.800 -0.012 0.000 1.170 79 D HN 0.077 nan 8.370 nan 0.000 0.444 80 Y N 0.057 120.262 120.300 -0.159 0.000 2.360 80 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 80 Y C 0.270 175.968 175.900 -0.337 0.000 1.039 80 Y CA -0.799 57.142 58.100 -0.265 0.000 1.109 80 Y CB 1.191 39.538 38.460 -0.187 0.000 1.201 80 Y HN 0.131 nan 8.280 nan 0.000 0.458 81 L N 3.674 124.583 121.223 -0.522 0.000 2.257 81 L HA 0.424 4.764 4.340 -0.000 0.000 0.290 81 L C -0.482 176.176 176.870 -0.353 0.000 1.044 81 L CA -0.316 54.234 54.840 -0.483 0.000 0.810 81 L CB 0.736 42.236 42.059 -0.930 0.000 1.193 81 L HN 0.704 nan 8.230 nan 0.000 0.425 82 E N 5.692 125.831 120.200 -0.103 0.000 2.102 82 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 82 E C -1.472 175.160 176.600 0.054 0.000 0.894 82 E CA -0.506 55.868 56.400 -0.042 0.000 0.746 82 E CB 1.256 30.924 29.700 -0.053 0.000 1.129 82 E HN 0.552 nan 8.360 nan 0.000 0.416 83 L N 4.632 125.903 121.223 0.080 0.000 2.287 83 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 83 L C -0.764 176.176 176.870 0.116 0.000 1.022 83 L CA -0.375 54.553 54.840 0.147 0.000 0.814 83 L CB 1.666 43.849 42.059 0.207 0.000 1.217 83 L HN 0.542 nan 8.230 nan 0.000 0.420 84 T N 5.979 120.595 114.554 0.104 0.000 2.727 84 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 84 T C -0.219 174.542 174.700 0.103 0.000 0.942 84 T CA -0.192 61.960 62.100 0.087 0.000 0.997 84 T CB 0.809 69.715 68.868 0.063 0.000 0.917 84 T HN 0.330 nan 8.240 nan 0.000 0.487 85 L N 5.541 126.830 121.223 0.110 0.000 2.307 85 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 85 L C -1.051 175.888 176.870 0.114 0.000 1.023 85 L CA -0.522 54.395 54.840 0.129 0.000 0.810 85 L CB 0.817 42.970 42.059 0.156 0.000 1.231 85 L HN 0.590 nan 8.230 nan 0.000 0.423 86 I N 4.558 125.195 120.570 0.111 0.000 2.447 86 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 86 I C -0.664 175.508 176.117 0.091 0.000 1.023 86 I CA -0.551 60.803 61.300 0.091 0.000 1.083 86 I CB 1.760 39.805 38.000 0.075 0.000 1.245 86 I HN 0.535 nan 8.210 nan 0.000 0.434 87 N N 8.405 127.163 118.700 0.096 0.000 2.609 87 N HA 0.417 5.157 4.740 -0.000 0.000 0.234 87 N C -2.727 172.835 175.510 0.087 0.000 1.001 87 N CA -2.180 50.936 53.050 0.110 0.000 0.926 87 N CB 1.064 39.646 38.487 0.160 0.000 1.130 87 N HN 0.133 nan 8.380 nan 0.000 0.510 88 P HA 0.046 nan 4.420 nan 0.000 0.269 88 P C 0.639 177.973 177.300 0.058 0.000 1.215 88 P CA -0.016 63.119 63.100 0.057 0.000 0.780 88 P CB 0.556 32.286 31.700 0.049 0.000 0.898 89 E N 0.485 120.713 120.200 0.047 0.000 2.267 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 89 E C 0.939 177.565 176.600 0.042 0.000 0.998 89 E CA 1.781 58.206 56.400 0.042 0.000 0.830 89 E CB -1.008 28.712 29.700 0.033 0.000 0.751 89 E HN 0.507 nan 8.360 nan 0.000 0.491 90 T N -1.336 113.244 114.554 0.043 0.000 3.055 90 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 90 T C 0.903 175.635 174.700 0.053 0.000 1.111 90 T CA 0.075 62.201 62.100 0.043 0.000 1.118 90 T CB -0.234 68.658 68.868 0.039 0.000 0.909 90 T HN -0.040 nan 8.240 nan 0.000 0.501 91 N N 2.188 120.927 118.700 0.065 0.000 2.354 91 N HA 0.222 4.962 4.740 -0.000 0.000 0.246 91 N C 1.371 176.927 175.510 0.077 0.000 1.285 91 N CA 0.765 53.868 53.050 0.089 0.000 0.925 91 N CB 1.141 39.710 38.487 0.136 0.000 1.174 91 N HN 0.536 nan 8.380 nan 0.000 0.478 92 T N -3.150 111.452 114.554 0.080 0.000 2.975 92 T HA 0.353 4.703 4.350 -0.000 0.000 0.261 92 T C 0.548 175.263 174.700 0.026 0.000 0.984 92 T CA -0.017 62.111 62.100 0.048 0.000 0.911 92 T CB -0.004 68.889 68.868 0.043 0.000 1.127 92 T HN 0.204 nan 8.240 nan 0.000 0.514 93 L N 1.614 122.843 121.223 0.010 0.000 2.319 93 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 93 L C 0.143 176.850 176.870 -0.273 0.000 1.011 93 L CA -1.419 53.359 54.840 -0.104 0.000 0.818 93 L CB 1.856 43.867 42.059 -0.079 0.000 1.316 93 L HN 0.119 nan 8.230 nan 0.000 0.432 94 M N 2.120 121.577 119.600 -0.239 0.000 2.233 94 M HA 0.277 4.757 4.480 -0.000 0.000 0.350 94 M C -0.998 175.036 176.300 -0.443 0.000 1.176 94 M CA 0.469 55.636 55.300 -0.222 0.000 1.150 94 M CB 0.129 32.666 32.600 -0.106 0.000 1.530 94 M HN 0.555 nan 8.290 nan 0.000 0.459 95 H N 2.912 122.000 119.070 0.031 0.000 2.907 95 H HA 0.617 5.173 4.556 -0.000 0.000 0.361 95 H C -0.908 174.431 175.328 0.018 0.000 1.194 95 H CA -0.746 55.304 56.048 0.002 0.000 1.152 95 H CB 1.802 31.570 29.762 0.011 0.000 1.867 95 H HN 0.773 nan 8.280 nan 0.000 0.561 96 N N 0.261 119.067 118.700 0.176 0.000 3.243 96 N HA 0.397 5.137 4.740 -0.000 0.000 0.280 96 N C -1.482 174.151 175.510 0.204 0.000 1.545 96 N CA -0.760 52.378 53.050 0.147 0.000 0.854 96 N CB 1.891 40.422 38.487 0.073 0.000 1.612 96 N HN 0.640 nan 8.380 nan 0.000 0.577 97 I N -0.592 120.050 120.570 0.119 0.000 2.569 97 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 97 I C -1.738 174.300 176.117 -0.132 0.000 1.088 97 I CA -0.528 60.774 61.300 0.003 0.000 1.047 97 I CB 1.794 39.683 38.000 -0.186 0.000 1.237 97 I HN 0.389 nan 8.210 nan 0.000 0.421 98 D N 7.355 127.589 120.400 -0.276 0.000 2.303 98 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 98 D C -1.158 174.907 176.300 -0.392 0.000 1.068 98 D CA 0.326 54.152 54.000 -0.290 0.000 0.830 98 D CB 1.184 41.745 40.800 -0.398 0.000 1.109 98 D HN 0.182 nan 8.370 nan 0.000 0.496 99 F N 1.572 121.375 119.950 -0.245 0.000 2.371 99 F HA 0.193 4.720 4.527 -0.000 0.000 0.363 99 F C 1.928 177.616 175.800 -0.186 0.000 1.122 99 F CA -0.438 57.395 58.000 -0.278 0.000 1.129 99 F CB 0.792 39.412 39.000 -0.633 0.000 1.173 99 F HN 0.512 nan 8.300 nan 0.000 0.489 100 H N 1.969 121.046 119.070 0.011 0.000 2.460 100 H HA -0.190 4.366 4.556 0.000 0.000 0.297 100 H C 2.010 177.306 175.328 -0.053 0.000 1.103 100 H CA 0.724 56.809 56.048 0.061 0.000 1.292 100 H CB 0.425 30.321 29.762 0.223 0.000 1.376 100 H HN 0.764 nan 8.280 nan 0.000 0.531 101 A N 1.102 123.784 122.820 -0.230 0.000 2.067 101 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 101 A C 1.475 178.711 177.584 -0.579 0.000 1.158 101 A CA 0.731 52.177 52.037 -0.984 0.000 0.661 101 A CB -0.138 18.248 19.000 -1.022 0.000 0.801 101 A HN 0.343 nan 8.150 nan 0.000 0.452 102 A N -0.926 121.528 122.820 -0.610 0.000 2.264 102 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 102 A C -0.016 177.400 177.584 -0.280 0.000 1.100 102 A CA -0.123 51.508 52.037 -0.678 0.000 0.839 102 A CB 0.430 18.666 19.000 -1.273 0.000 1.121 102 A HN 0.180 nan 8.150 nan 0.000 0.496 103 T N 0.492 114.949 114.554 -0.162 0.000 2.809 103 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 103 T C 0.020 174.694 174.700 -0.043 0.000 0.992 103 T CA 0.500 62.555 62.100 -0.075 0.000 0.957 103 T CB 0.987 69.834 68.868 -0.035 0.000 0.942 103 T HN 2.183 nan 8.240 nan 0.000 0.439 104 G N 1.796 110.575 108.800 -0.035 0.000 2.539 104 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 104 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 104 G C 0.149 175.042 174.900 -0.012 0.000 1.258 104 G CA -0.282 44.810 45.100 -0.012 0.000 0.846 104 G HN 1.775 nan 8.290 nan 0.000 0.647 105 A N -0.281 122.540 122.820 0.001 0.000 2.640 105 A HA 0.096 4.416 4.320 -0.000 0.000 0.300 105 A C 1.514 179.100 177.584 0.003 0.000 1.499 105 A CA 1.669 53.711 52.037 0.008 0.000 0.759 105 A CB -1.889 17.121 19.000 0.017 0.000 1.048 105 A HN 2.576 nan 8.150 nan 0.000 0.450 106 L N -4.031 117.191 121.223 -0.000 0.000 3.865 106 L HA -0.276 4.064 4.340 -0.000 0.000 0.408 106 L C 1.630 178.493 176.870 -0.011 0.000 1.209 106 L CA 0.785 55.626 54.840 0.002 0.000 0.940 106 L CB -2.011 40.057 42.059 0.015 0.000 1.971 106 L HN 2.391 nan 8.230 nan 0.000 0.899 107 G N -1.920 106.860 108.800 -0.033 0.000 2.179 107 G HA2 0.049 4.009 3.960 -0.000 0.000 0.260 107 G HA3 0.049 4.009 3.960 -0.000 0.000 0.260 107 G C 1.062 175.929 174.900 -0.055 0.000 0.977 107 G CA 0.617 45.677 45.100 -0.067 0.000 0.641 107 G HN 1.772 nan 8.290 nan 0.000 0.533 108 G N -1.750 107.043 108.800 -0.012 0.000 2.421 108 G HA2 0.198 4.158 3.960 -0.000 0.000 0.188 108 G HA3 0.198 4.158 3.960 -0.000 0.000 0.188 108 G C 1.780 176.706 174.900 0.044 0.000 1.001 108 G CA 1.104 46.231 45.100 0.044 0.000 0.693 108 G HN 1.746 nan 8.290 nan 0.000 0.479 109 G N 0.960 109.768 108.800 0.014 0.000 2.432 109 G HA2 0.226 4.186 3.960 -0.000 0.000 0.219 109 G HA3 0.226 4.186 3.960 -0.000 0.000 0.219 109 G C 1.694 176.610 174.900 0.027 0.000 1.135 109 G CA 1.701 46.812 45.100 0.018 0.000 0.767 109 G HN 1.408 nan 8.290 nan 0.000 0.550 110 G N 0.114 108.928 108.800 0.024 0.000 2.598 110 G HA2 0.095 4.055 3.960 -0.000 0.000 0.215 110 G HA3 0.095 4.055 3.960 -0.000 0.000 0.215 110 G C 1.341 176.259 174.900 0.030 0.000 1.131 110 G CA 0.280 45.394 45.100 0.024 0.000 0.785 110 G HN 0.451 nan 8.290 nan 0.000 0.539 111 L N 0.353 121.600 121.223 0.040 0.000 2.858 111 L HA 0.210 4.550 4.340 -0.000 0.000 0.251 111 L C 1.620 178.524 176.870 0.058 0.000 1.149 111 L CA 0.703 55.571 54.840 0.047 0.000 0.955 111 L CB 0.721 42.812 42.059 0.052 0.000 1.289 111 L HN 0.225 nan 8.230 nan 0.000 0.542 112 T N -5.113 109.479 114.554 0.063 0.000 3.231 112 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 112 T C 0.351 175.096 174.700 0.075 0.000 1.001 112 T CA -0.393 61.755 62.100 0.080 0.000 0.920 112 T CB 0.005 68.936 68.868 0.104 0.000 1.140 112 T HN 0.059 nan 8.240 nan 0.000 0.525 113 E N 2.700 122.931 120.200 0.053 0.000 2.159 113 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 113 E C -0.029 176.598 176.600 0.044 0.000 1.138 113 E CA -0.187 56.237 56.400 0.041 0.000 0.915 113 E CB 0.257 29.968 29.700 0.018 0.000 1.028 113 E HN 0.698 nan 8.360 nan 0.000 0.423 114 I N 0.533 121.139 120.570 0.060 0.000 2.436 114 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 114 I C -0.382 175.767 176.117 0.054 0.000 1.010 114 I CA -1.036 60.302 61.300 0.063 0.000 1.098 114 I CB 1.527 39.579 38.000 0.088 0.000 1.266 114 I HN 0.170 nan 8.210 nan 0.000 0.434 115 N N 5.861 124.583 118.700 0.036 0.000 2.445 115 N HA 0.363 5.103 4.740 -0.000 0.000 0.264 115 N C -2.613 172.926 175.510 0.048 0.000 1.227 115 N CA -1.195 51.870 53.050 0.025 0.000 0.963 115 N CB 0.383 38.878 38.487 0.014 0.000 1.188 115 N HN 0.453 nan 8.380 nan 0.000 0.491 116 P HA 0.003 nan 4.420 nan 0.000 0.261 116 P C 0.528 177.855 177.300 0.046 0.000 1.183 116 P CA 1.073 64.208 63.100 0.058 0.000 0.761 116 P CB 0.289 32.018 31.700 0.048 0.000 0.785 117 G N 1.734 110.565 108.800 0.051 0.000 2.176 117 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 117 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 117 G C -0.064 174.861 174.900 0.042 0.000 0.986 117 G CA -0.349 44.776 45.100 0.041 0.000 0.643 117 G HN 0.535 nan 8.290 nan 0.000 0.522 118 E N 0.043 120.273 120.200 0.050 0.000 2.263 118 E HA 0.651 5.001 4.350 -0.000 0.000 0.264 118 E C 0.099 176.735 176.600 0.060 0.000 0.923 118 E CA -0.795 55.635 56.400 0.050 0.000 0.802 118 E CB 1.618 31.346 29.700 0.047 0.000 1.228 118 E HN 0.474 nan 8.360 nan 0.000 0.417 119 K N -0.282 120.152 120.400 0.056 0.000 2.399 119 K HA 0.744 5.064 4.320 -0.000 0.000 0.260 119 K C -0.971 175.666 176.600 0.061 0.000 1.049 119 K CA -0.702 55.624 56.287 0.064 0.000 0.890 119 K CB 2.391 34.925 32.500 0.057 0.000 1.430 119 K HN 0.403 nan 8.250 nan 0.000 0.459 120 T N 0.057 114.652 114.554 0.069 0.000 2.886 120 T HA 0.482 4.832 4.350 -0.000 0.000 0.330 120 T C -1.893 172.850 174.700 0.072 0.000 1.488 120 T CA -0.769 61.371 62.100 0.067 0.000 1.054 120 T CB 0.970 69.884 68.868 0.076 0.000 1.348 120 T HN 0.559 nan 8.240 nan 0.000 0.489 121 I N 3.777 124.384 120.570 0.062 0.000 2.439 121 I HA 0.524 4.694 4.170 -0.000 0.000 0.285 121 I C -1.019 175.139 176.117 0.069 0.000 1.021 121 I CA -0.868 60.469 61.300 0.062 0.000 1.091 121 I CB 1.786 39.809 38.000 0.038 0.000 1.242 121 I HN 0.387 nan 8.210 nan 0.000 0.439 122 L N 7.340 128.620 121.223 0.096 0.000 2.307 122 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 122 L C -0.472 176.453 176.870 0.091 0.000 1.023 122 L CA -0.148 54.761 54.840 0.115 0.000 0.810 122 L CB 1.364 43.531 42.059 0.180 0.000 1.231 122 L HN 0.580 nan 8.230 nan 0.000 0.423 123 R N 4.720 125.270 120.500 0.084 0.000 2.534 123 R HA 0.644 4.984 4.340 -0.000 0.000 0.301 123 R C -1.741 174.647 176.300 0.146 0.000 0.961 123 R CA -0.576 55.552 56.100 0.046 0.000 0.871 123 R CB 1.180 31.488 30.300 0.014 0.000 1.170 123 R HN 0.669 nan 8.270 nan 0.000 0.446 124 F N 0.718 120.635 119.950 -0.055 0.000 2.599 124 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 124 F C -1.094 174.658 175.800 -0.081 0.000 1.076 124 F CA -1.263 56.699 58.000 -0.063 0.000 0.937 124 F CB 1.281 40.181 39.000 -0.165 0.000 1.282 124 F HN 0.270 nan 8.300 nan 0.000 0.460 125 K N 2.105 122.492 120.400 -0.023 0.000 2.276 125 K HA 0.657 4.977 4.320 -0.000 0.000 0.283 125 K C -0.430 176.047 176.600 -0.204 0.000 1.044 125 K CA -0.521 55.515 56.287 -0.418 0.000 0.944 125 K CB 1.219 33.457 32.500 -0.435 0.000 1.012 125 K HN 0.937 nan 8.250 nan 0.000 0.472 126 A N 3.936 126.554 122.820 -0.337 0.000 2.922 126 A HA 0.084 4.404 4.320 -0.000 0.000 0.298 126 A C 1.000 178.515 177.584 -0.116 0.000 1.588 126 A CA -0.368 51.570 52.037 -0.164 0.000 1.288 126 A CB -0.592 18.288 19.000 -0.199 0.000 1.130 126 A HN 0.928 nan 8.150 nan 0.000 0.557 127 T N -1.199 113.308 114.554 -0.079 0.000 3.055 127 T HA 0.084 4.434 4.350 -0.000 0.000 0.265 127 T C 0.584 175.288 174.700 0.006 0.000 1.111 127 T CA 0.852 62.922 62.100 -0.050 0.000 1.118 127 T CB -0.259 68.588 68.868 -0.036 0.000 0.909 127 T HN 0.548 nan 8.240 nan 0.000 0.501 128 K N 2.065 122.489 120.400 0.039 0.000 2.378 128 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 128 K C -3.173 173.572 176.600 0.242 0.000 0.931 128 K CA -2.501 53.872 56.287 0.143 0.000 0.794 128 K CB 2.291 34.919 32.500 0.212 0.000 1.181 128 K HN -0.028 nan 8.250 nan 0.000 0.425 129 P HA 0.363 nan 4.420 nan 0.000 0.285 129 P C -0.299 177.041 177.300 0.067 0.000 1.259 129 P CA -0.084 63.173 63.100 0.261 0.000 0.794 129 P CB 1.531 33.404 31.700 0.289 0.000 0.940 130 G N 0.901 109.605 108.800 -0.161 0.000 2.359 130 G HA2 0.342 4.302 3.960 -0.000 0.000 0.293 130 G HA3 0.342 4.302 3.960 -0.000 0.000 0.293 130 G C -1.166 173.307 174.900 -0.712 0.000 1.300 130 G CA -0.344 44.048 45.100 -1.181 0.000 0.888 130 G HN 0.504 nan 8.290 nan 0.000 0.541 131 V N -2.031 117.372 119.914 -0.851 0.000 2.539 131 V HA 0.938 5.058 4.120 -0.000 0.000 0.292 131 V C -0.552 175.226 176.094 -0.525 0.000 1.045 131 V CA -0.968 61.103 62.300 -0.382 0.000 0.945 131 V CB 0.979 32.668 31.823 -0.224 0.000 0.993 131 V HN 0.801 nan 8.190 nan 0.000 0.464 132 F N 1.375 121.293 119.950 -0.055 0.000 2.591 132 F HA 0.611 5.138 4.527 0.000 0.000 0.309 132 F C 0.015 175.808 175.800 -0.013 0.000 1.098 132 F CA -1.079 56.934 58.000 0.022 0.000 0.937 132 F CB 2.197 41.250 39.000 0.089 0.000 1.250 132 F HN 0.408 nan 8.300 nan 0.000 0.447 133 V N 2.966 122.958 119.914 0.129 0.000 2.740 133 V HA 0.044 4.164 4.120 -0.000 0.000 0.303 133 V C -0.650 175.329 176.094 -0.191 0.000 1.054 133 V CA -0.096 62.131 62.300 -0.122 0.000 1.106 133 V CB 0.359 32.059 31.823 -0.205 0.000 0.957 133 V HN 0.624 nan 8.190 nan 0.000 0.486 134 Y N 3.560 123.710 120.300 -0.250 0.000 2.468 134 Y HA 0.872 5.422 4.550 0.000 0.000 0.342 134 Y C -0.439 175.307 175.900 -0.256 0.000 1.021 134 Y CA -1.410 56.417 58.100 -0.455 0.000 1.079 134 Y CB 1.404 39.377 38.460 -0.812 0.000 1.226 134 Y HN 0.860 nan 8.280 nan 0.000 0.460 135 H N -0.033 119.003 119.070 -0.056 0.000 3.037 135 H HA 0.429 4.985 4.556 -0.000 0.000 0.336 135 H C -1.566 173.912 175.328 0.250 0.000 1.323 135 H CA -1.548 54.591 56.048 0.152 0.000 1.159 135 H CB 0.594 30.373 29.762 0.028 0.000 1.882 135 H HN 1.138 nan 8.280 nan 0.000 0.535 136 C N 2.210 121.825 119.300 0.525 0.000 2.653 136 C HA 0.705 5.165 4.460 -0.000 0.000 0.421 136 C C 0.795 175.976 174.990 0.318 0.000 1.334 136 C CA 0.716 59.936 59.018 0.337 0.000 1.885 136 C CB -1.458 26.414 27.740 0.221 0.000 2.645 136 C HN 0.938 nan 8.230 nan 0.000 0.601 137 A N 7.394 130.306 122.820 0.152 0.000 3.300 137 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 137 A C -2.897 174.700 177.584 0.022 0.000 1.099 137 A CA -0.769 51.354 52.037 0.143 0.000 0.846 137 A CB 0.301 19.417 19.000 0.194 0.000 1.255 137 A HN 0.730 nan 8.150 nan 0.000 0.519 138 P HA 0.391 nan 4.420 nan 0.000 0.282 138 P C -2.751 174.524 177.300 -0.042 0.000 1.262 138 P CA -1.361 61.666 63.100 -0.122 0.000 0.773 138 P CB 0.302 31.816 31.700 -0.311 0.000 0.879 139 P HA -0.024 nan 4.420 nan 0.000 0.261 139 P C 1.183 178.490 177.300 0.011 0.000 1.173 139 P CA 1.578 64.685 63.100 0.010 0.000 0.760 139 P CB -0.058 31.645 31.700 0.005 0.000 0.783 140 G N 2.963 111.783 108.800 0.032 0.000 2.205 140 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 140 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 140 G C 0.529 175.474 174.900 0.074 0.000 0.980 140 G CA 0.139 45.261 45.100 0.037 0.000 0.632 140 G HN 0.518 nan 8.290 nan 0.000 0.533 141 M N 0.535 120.198 119.600 0.105 0.000 2.821 141 M HA 0.252 4.732 4.480 -0.000 0.000 0.432 141 M C 1.824 178.300 176.300 0.294 0.000 1.291 141 M CA 0.078 55.519 55.300 0.235 0.000 0.838 141 M CB 0.816 33.564 32.600 0.246 0.000 1.505 141 M HN 0.052 nan 8.290 nan 0.000 0.523 142 V N 2.441 122.469 119.914 0.190 0.000 2.214 142 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 142 V C -0.309 175.912 176.094 0.213 0.000 1.047 142 V CA 2.290 64.698 62.300 0.180 0.000 0.998 142 V CB -1.787 30.123 31.823 0.146 0.000 0.633 142 V HN 0.274 nan 8.190 nan 0.000 0.446 143 P HA -0.226 nan 4.420 nan 0.000 0.216 143 P C 1.459 178.887 177.300 0.214 0.000 1.150 143 P CA 1.956 65.135 63.100 0.132 0.000 0.843 143 P CB -0.217 31.526 31.700 0.072 0.000 0.787 144 W N 0.980 122.360 121.300 0.134 0.000 2.358 144 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 144 W C 2.544 179.158 176.519 0.160 0.000 1.208 144 W CA 1.599 59.036 57.345 0.154 0.000 1.274 144 W CB -1.142 28.483 29.460 0.275 0.000 1.138 144 W HN 0.085 nan 8.180 nan 0.000 0.515 145 H N -1.243 117.861 119.070 0.057 0.000 2.389 145 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 145 H C 2.133 177.408 175.328 -0.087 0.000 1.081 145 H CA 2.014 58.002 56.048 -0.101 0.000 1.345 145 H CB -0.414 29.383 29.762 0.058 0.000 1.393 145 H HN 0.031 nan 8.280 nan 0.000 0.520 146 V N 1.220 121.196 119.914 0.104 0.000 2.307 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 146 V C 2.739 178.811 176.094 -0.035 0.000 1.045 146 V CA 1.690 64.001 62.300 0.019 0.000 1.024 146 V CB -0.600 31.186 31.823 -0.062 0.000 0.651 146 V HN 0.378 nan 8.190 nan 0.000 0.449 147 V N -2.449 117.463 119.914 -0.003 0.000 3.573 147 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 147 V C 1.601 177.726 176.094 0.050 0.000 1.221 147 V CA 1.343 63.664 62.300 0.035 0.000 1.163 147 V CB -0.278 31.681 31.823 0.227 0.000 0.847 147 V HN 0.432 nan 8.190 nan 0.000 0.468 148 S N 1.073 116.728 115.700 -0.076 0.000 2.660 148 S HA 0.470 4.940 4.470 -0.000 0.000 0.227 148 S C 1.577 176.192 174.600 0.025 0.000 0.948 148 S CA 0.607 58.769 58.200 -0.063 0.000 0.948 148 S CB 0.061 62.985 63.200 -0.461 0.000 0.779 148 S HN 1.343 nan 8.310 nan 0.000 0.487 149 G N 1.700 110.488 108.800 -0.020 0.000 2.141 149 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 149 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 149 G C 0.170 175.054 174.900 -0.027 0.000 0.982 149 G CA 0.112 45.191 45.100 -0.035 0.000 0.662 149 G HN 0.514 nan 8.290 nan 0.000 0.527 150 M N 1.529 121.101 119.600 -0.047 0.000 3.586 150 M HA 0.424 4.904 4.480 -0.000 0.000 0.225 150 M C 0.302 176.746 176.300 0.240 0.000 1.428 150 M CA 0.152 55.423 55.300 -0.048 0.000 1.613 150 M CB -0.586 31.894 32.600 -0.199 0.000 1.063 150 M HN 0.589 nan 8.290 nan 0.000 0.593 151 N N 0.025 118.887 118.700 0.269 0.000 2.859 151 N HA 0.871 5.611 4.740 -0.000 0.000 0.250 151 N C -0.815 174.604 175.510 -0.152 0.000 1.341 151 N CA -0.861 52.263 53.050 0.124 0.000 0.881 151 N CB 1.278 39.772 38.487 0.013 0.000 1.516 151 N HN 0.194 nan 8.380 nan 0.000 0.503 152 G N -0.819 107.518 108.800 -0.772 0.000 2.677 152 G HA2 0.885 4.845 3.960 -0.000 0.000 0.283 152 G HA3 0.885 4.845 3.960 -0.000 0.000 0.283 152 G C -1.806 172.534 174.900 -0.933 0.000 1.221 152 G CA -0.262 44.333 45.100 -0.841 0.000 0.851 152 G HN 1.104 nan 8.290 nan 0.000 0.504 153 A N -0.892 121.457 122.820 -0.784 0.000 2.609 153 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 153 A C -0.983 176.543 177.584 -0.097 0.000 1.096 153 A CA -0.220 51.582 52.037 -0.391 0.000 0.684 153 A CB 1.231 19.974 19.000 -0.427 0.000 1.282 153 A HN 1.861 nan 8.150 nan 0.000 0.412 154 I N -1.588 119.033 120.570 0.085 0.000 2.846 154 I HA 0.834 5.004 4.170 -0.000 0.000 0.307 154 I C -0.652 175.501 176.117 0.060 0.000 1.053 154 I CA -1.100 60.249 61.300 0.082 0.000 1.050 154 I CB 2.183 40.302 38.000 0.199 0.000 1.239 154 I HN 0.777 nan 8.210 nan 0.000 0.439 155 M N 4.979 124.579 119.600 0.000 0.000 2.243 155 M HA 0.542 5.022 4.480 -0.000 0.000 0.324 155 M C -1.779 174.562 176.300 0.069 0.000 1.031 155 M CA -0.718 54.606 55.300 0.040 0.000 0.949 155 M CB 1.782 34.360 32.600 -0.036 0.000 1.615 155 M HN 0.557 nan 8.290 nan 0.000 0.430 156 V N 6.818 126.838 119.914 0.177 0.000 2.294 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 156 V C 0.018 176.223 176.094 0.184 0.000 1.027 156 V CA -0.613 61.770 62.300 0.139 0.000 0.823 156 V CB 0.698 32.636 31.823 0.192 0.000 1.030 156 V HN 0.833 nan 8.190 nan 0.000 0.457 157 L N 6.989 128.201 121.223 -0.019 0.000 2.439 157 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 157 L C -2.088 174.830 176.870 0.079 0.000 1.179 157 L CA -1.478 53.331 54.840 -0.052 0.000 0.828 157 L CB 0.821 42.664 42.059 -0.360 0.000 1.106 157 L HN 0.369 nan 8.230 nan 0.000 0.467 158 P HA 0.102 nan 4.420 nan 0.000 0.271 158 P C -0.018 177.405 177.300 0.205 0.000 1.218 158 P CA -0.250 62.925 63.100 0.125 0.000 0.780 158 P CB 0.518 32.259 31.700 0.068 0.000 0.901 159 R N 2.344 122.943 120.500 0.165 0.000 2.159 159 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 159 R C 1.446 177.787 176.300 0.067 0.000 1.131 159 R CA 1.305 57.471 56.100 0.110 0.000 0.982 159 R CB -0.285 30.034 30.300 0.033 0.000 0.868 159 R HN 0.646 nan 8.270 nan 0.000 0.453 160 E N 0.823 121.074 120.200 0.085 0.000 2.437 160 E HA 0.087 4.437 4.350 -0.000 0.000 0.189 160 E C 0.667 177.351 176.600 0.140 0.000 1.054 160 E CA 0.610 57.071 56.400 0.101 0.000 0.874 160 E CB 0.073 29.831 29.700 0.097 0.000 1.011 160 E HN 0.273 nan 8.360 nan 0.000 0.474 161 G N 1.279 110.142 108.800 0.106 0.000 2.750 161 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 161 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 161 G C -0.382 174.486 174.900 -0.053 0.000 1.367 161 G CA -0.187 44.919 45.100 0.009 0.000 0.871 161 G HN 0.244 nan 8.290 nan 0.000 0.560 162 L N 0.546 121.638 121.223 -0.218 0.000 2.439 162 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 162 L C 0.656 177.337 176.870 -0.315 0.000 1.179 162 L CA -0.250 54.406 54.840 -0.306 0.000 0.828 162 L CB 0.834 42.669 42.059 -0.373 0.000 1.106 162 L HN 0.686 nan 8.230 nan 0.000 0.467 163 H N -1.013 117.970 119.070 -0.145 0.000 2.928 163 H HA 0.273 4.829 4.556 -0.000 0.000 0.371 163 H C -0.768 174.525 175.328 -0.059 0.000 1.186 163 H CA -0.927 55.054 56.048 -0.111 0.000 1.134 163 H CB 1.380 31.104 29.762 -0.063 0.000 1.824 163 H HN 0.628 nan 8.280 nan 0.000 0.554 164 D N -0.050 120.296 120.400 -0.089 0.000 2.398 164 D HA 0.096 4.736 4.640 -0.000 0.000 0.264 164 D C 1.587 177.915 176.300 0.047 0.000 1.263 164 D CA -0.167 53.751 54.000 -0.135 0.000 1.037 164 D CB -0.049 40.555 40.800 -0.326 0.000 1.101 164 D HN 0.655 nan 8.370 nan 0.000 0.551 165 G N -1.437 107.387 108.800 0.040 0.000 2.625 165 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 165 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 165 G C 0.674 175.602 174.900 0.046 0.000 1.132 165 G CA 0.198 45.334 45.100 0.060 0.000 0.782 165 G HN 0.413 nan 8.290 nan 0.000 0.538 166 K N -0.032 120.391 120.400 0.037 0.000 2.758 166 K HA 0.316 4.636 4.320 -0.000 0.000 0.208 166 K C 1.180 177.797 176.600 0.029 0.000 1.091 166 K CA 0.044 56.347 56.287 0.027 0.000 1.059 166 K CB 0.741 33.255 32.500 0.022 0.000 0.801 166 K HN 0.254 nan 8.250 nan 0.000 0.470 167 G N 1.648 110.474 108.800 0.043 0.000 2.184 167 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 167 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 167 G C -0.065 174.940 174.900 0.175 0.000 0.975 167 G CA 0.316 45.444 45.100 0.046 0.000 0.642 167 G HN 0.246 nan 8.290 nan 0.000 0.536 168 K N 1.249 121.712 120.400 0.106 0.000 2.297 168 K HA 0.704 5.024 4.320 -0.000 0.000 0.286 168 K C 0.787 177.345 176.600 -0.070 0.000 1.053 168 K CA 0.528 56.842 56.287 0.045 0.000 0.940 168 K CB 1.162 33.648 32.500 -0.024 0.000 1.019 168 K HN 0.705 nan 8.250 nan 0.000 0.475 169 A N 3.844 126.539 122.820 -0.208 0.000 2.531 169 A HA 0.217 4.537 4.320 -0.000 0.000 0.236 169 A C -0.481 176.840 177.584 -0.440 0.000 1.062 169 A CA 0.107 51.787 52.037 -0.595 0.000 0.760 169 A CB -0.186 18.552 19.000 -0.437 0.000 0.995 169 A HN 0.671 nan 8.150 nan 0.000 0.501 170 L N 2.839 123.762 121.223 -0.500 0.000 2.377 170 L HA 0.339 4.679 4.340 -0.000 0.000 0.270 170 L C -0.365 176.384 176.870 -0.202 0.000 0.991 170 L CA -0.224 54.327 54.840 -0.482 0.000 0.851 170 L CB 1.978 43.526 42.059 -0.851 0.000 1.218 170 L HN 0.701 nan 8.230 nan 0.000 0.420 171 T N 1.900 116.445 114.554 -0.014 0.000 2.756 171 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 171 T C -0.427 174.416 174.700 0.238 0.000 0.985 171 T CA -0.388 61.713 62.100 0.002 0.000 0.955 171 T CB 0.268 69.088 68.868 -0.080 0.000 0.930 171 T HN 0.278 nan 8.240 nan 0.000 0.451 172 Y N 0.908 121.372 120.300 0.272 0.000 2.301 172 Y HA 0.446 4.996 4.550 -0.000 0.000 0.328 172 Y C 0.844 176.749 175.900 0.008 0.000 1.242 172 Y CA -1.095 57.050 58.100 0.075 0.000 1.323 172 Y CB 0.501 38.959 38.460 -0.003 0.000 1.266 172 Y HN 0.408 nan 8.280 nan 0.000 0.527 173 D N 0.894 121.377 120.400 0.138 0.000 2.213 173 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 173 D C 0.127 176.499 176.300 0.120 0.000 0.961 173 D CA 1.193 55.240 54.000 0.078 0.000 0.853 173 D CB 0.270 41.097 40.800 0.044 0.000 0.967 173 D HN 0.747 nan 8.370 nan 0.000 0.496 174 K N -0.409 120.094 120.400 0.171 0.000 2.555 174 K HA 0.536 4.856 4.320 -0.000 0.000 0.279 174 K C -1.578 174.998 176.600 -0.040 0.000 0.986 174 K CA -0.813 55.519 56.287 0.075 0.000 0.880 174 K CB 2.266 34.723 32.500 -0.071 0.000 1.474 174 K HN -0.074 nan 8.250 nan 0.000 0.433 175 I N 1.350 121.808 120.570 -0.187 0.000 2.647 175 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 175 I C -1.881 174.040 176.117 -0.327 0.000 1.078 175 I CA -0.924 60.204 61.300 -0.287 0.000 1.048 175 I CB 1.698 39.498 38.000 -0.333 0.000 1.239 175 I HN 0.723 nan 8.210 nan 0.000 0.421 176 Y N 5.697 125.972 120.300 -0.042 0.000 2.512 176 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 176 Y C -1.169 174.722 175.900 -0.016 0.000 0.990 176 Y CA -0.586 57.467 58.100 -0.077 0.000 1.033 176 Y CB 1.821 40.181 38.460 -0.166 0.000 1.259 176 Y HN 0.410 nan 8.280 nan 0.000 0.461 177 Y N 2.349 122.656 120.300 0.011 0.000 2.345 177 Y HA 0.663 5.213 4.550 -0.000 0.000 0.331 177 Y C -1.491 174.321 175.900 -0.146 0.000 0.959 177 Y CA -1.800 56.264 58.100 -0.060 0.000 1.204 177 Y CB 0.861 39.294 38.460 -0.045 0.000 1.135 177 Y HN 0.344 nan 8.280 nan 0.000 0.477 178 V N 6.723 126.362 119.914 -0.458 0.000 2.304 178 V HA 0.472 4.592 4.120 -0.000 0.000 0.269 178 V C 0.633 176.192 176.094 -0.893 0.000 1.036 178 V CA -0.436 61.427 62.300 -0.729 0.000 0.840 178 V CB 0.850 32.214 31.823 -0.764 0.000 1.036 178 V HN 1.005 nan 8.190 nan 0.000 0.466 179 G N 3.580 111.801 108.800 -0.966 0.000 2.333 179 G HA2 0.455 4.415 3.960 -0.000 0.000 0.290 179 G HA3 0.455 4.415 3.960 -0.000 0.000 0.290 179 G C -0.350 174.392 174.900 -0.264 0.000 1.150 179 G CA -0.259 44.487 45.100 -0.589 0.000 0.895 179 G HN 0.712 nan 8.290 nan 0.000 0.444 180 E N 1.484 121.614 120.200 -0.116 0.000 2.175 180 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 180 E C -0.670 175.884 176.600 -0.076 0.000 0.969 180 E CA -0.681 55.770 56.400 0.086 0.000 0.796 180 E CB 1.173 31.074 29.700 0.337 0.000 1.104 180 E HN 0.366 nan 8.360 nan 0.000 0.395 181 Q N 3.520 123.204 119.800 -0.194 0.000 2.330 181 Q HA 0.197 4.537 4.340 -0.000 0.000 0.269 181 Q C -1.732 173.986 176.000 -0.470 0.000 1.022 181 Q CA -0.833 54.723 55.803 -0.412 0.000 0.796 181 Q CB 1.330 29.653 28.738 -0.692 0.000 1.271 181 Q HN 0.541 nan 8.270 nan 0.000 0.450 182 D N 3.360 123.519 120.400 -0.401 0.000 2.280 182 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 182 D C -0.823 175.169 176.300 -0.514 0.000 1.129 182 D CA -0.120 53.645 54.000 -0.393 0.000 0.848 182 D CB 0.394 41.059 40.800 -0.224 0.000 1.107 182 D HN 0.221 nan 8.370 nan 0.000 0.471 183 F N 1.175 120.912 119.950 -0.357 0.000 2.492 183 F HA 0.354 4.881 4.527 0.000 0.000 0.327 183 F C -0.427 175.103 175.800 -0.449 0.000 1.079 183 F CA -1.040 56.803 58.000 -0.261 0.000 0.967 183 F CB 1.537 40.418 39.000 -0.199 0.000 1.169 183 F HN 0.203 nan 8.300 nan 0.000 0.472 184 Y N 1.951 122.408 120.300 0.263 0.000 2.749 184 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 184 Y C -0.692 175.313 175.900 0.175 0.000 1.015 184 Y CA -0.963 57.249 58.100 0.186 0.000 1.270 184 Y CB 1.118 39.661 38.460 0.137 0.000 1.097 184 Y HN 0.150 nan 8.280 nan 0.000 0.571 185 V N 4.675 124.748 119.914 0.266 0.000 2.350 185 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 185 V C -2.178 174.133 176.094 0.362 0.000 1.028 185 V CA -2.501 59.936 62.300 0.229 0.000 0.860 185 V CB 1.240 33.049 31.823 -0.023 0.000 0.990 185 V HN 0.438 nan 8.190 nan 0.000 0.453 186 P HA 0.178 nan 4.420 nan 0.000 0.265 186 P C -0.352 177.133 177.300 0.308 0.000 1.187 186 P CA 0.210 63.492 63.100 0.303 0.000 0.766 186 P CB 0.525 32.440 31.700 0.358 0.000 0.820 187 R N 1.471 122.078 120.500 0.178 0.000 2.778 187 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 187 R C 0.116 176.433 176.300 0.027 0.000 0.977 187 R CA -0.763 55.368 56.100 0.052 0.000 0.950 187 R CB 1.122 31.388 30.300 -0.057 0.000 1.165 187 R HN 0.495 nan 8.270 nan 0.000 0.474 188 D N -0.039 120.352 120.400 -0.016 0.000 2.478 188 D HA 0.011 4.651 4.640 -0.000 0.000 0.274 188 D C 0.429 176.712 176.300 -0.028 0.000 1.234 188 D CA -0.388 53.602 54.000 -0.017 0.000 1.069 188 D CB 0.529 41.313 40.800 -0.027 0.000 1.113 188 D HN 0.339 nan 8.370 nan 0.000 0.571 189 E N -0.790 119.396 120.200 -0.023 0.000 2.358 189 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 189 E C 0.733 177.313 176.600 -0.033 0.000 1.010 189 E CA 0.337 56.723 56.400 -0.023 0.000 0.856 189 E CB -0.303 29.388 29.700 -0.015 0.000 0.795 189 E HN 0.394 nan 8.360 nan 0.000 0.504 190 N N 0.359 119.033 118.700 -0.043 0.000 2.398 190 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 190 N C 1.091 176.556 175.510 -0.076 0.000 1.122 190 N CA 0.883 53.902 53.050 -0.051 0.000 0.866 190 N CB 0.859 39.318 38.487 -0.047 0.000 0.970 190 N HN 0.292 nan 8.380 nan 0.000 0.462 191 G N 1.021 109.765 108.800 -0.093 0.000 2.136 191 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 191 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 191 G C 0.064 174.810 174.900 -0.257 0.000 0.989 191 G CA 0.391 45.402 45.100 -0.148 0.000 0.682 191 G HN 0.412 nan 8.290 nan 0.000 0.522 192 K N 0.364 120.641 120.400 -0.204 0.000 2.138 192 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 192 K C 0.197 176.686 176.600 -0.185 0.000 0.965 192 K CA -1.103 55.046 56.287 -0.230 0.000 0.868 192 K CB 0.371 32.811 32.500 -0.100 0.000 1.083 192 K HN 0.170 nan 8.250 nan 0.000 0.443 193 Y N 2.387 122.703 120.300 0.027 0.000 2.497 193 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 193 Y C 0.594 176.497 175.900 0.004 0.000 1.199 193 Y CA 0.152 58.277 58.100 0.042 0.000 1.425 193 Y CB 0.700 39.196 38.460 0.060 0.000 1.291 193 Y HN 0.303 nan 8.280 nan 0.000 0.562 194 K N 3.605 124.113 120.400 0.181 0.000 2.110 194 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 194 K C -0.729 175.828 176.600 -0.071 0.000 0.975 194 K CA -0.949 55.319 56.287 -0.031 0.000 0.895 194 K CB 1.254 33.671 32.500 -0.138 0.000 1.060 194 K HN 0.502 nan 8.250 nan 0.000 0.448 195 K N 1.710 121.978 120.400 -0.222 0.000 2.156 195 K HA 0.415 4.734 4.320 -0.000 0.000 0.250 195 K C -1.079 175.319 176.600 -0.337 0.000 0.955 195 K CA -0.698 55.517 56.287 -0.120 0.000 0.855 195 K CB 1.075 33.543 32.500 -0.052 0.000 1.101 195 K HN 0.389 nan 8.250 nan 0.000 0.434 196 Y N -0.173 120.227 120.300 0.167 0.000 2.576 196 Y HA 0.154 4.704 4.550 -0.000 0.000 0.346 196 Y C 0.993 177.052 175.900 0.266 0.000 1.018 196 Y CA -0.804 57.404 58.100 0.179 0.000 1.050 196 Y CB 1.963 40.510 38.460 0.144 0.000 1.280 196 Y HN 0.628 nan 8.280 nan 0.000 0.474 197 E N 1.230 121.601 120.200 0.285 0.000 2.051 197 E HA 0.147 4.497 4.350 -0.000 0.000 0.189 197 E C 0.016 176.705 176.600 0.149 0.000 0.979 197 E CA 0.884 57.403 56.400 0.198 0.000 0.803 197 E CB 0.255 30.024 29.700 0.114 0.000 0.761 197 E HN 0.549 nan 8.360 nan 0.000 0.451 198 A N 0.206 123.006 122.820 -0.034 0.000 2.430 198 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 198 A C -2.199 175.062 177.584 -0.539 0.000 1.124 198 A CA -1.433 50.477 52.037 -0.211 0.000 0.766 198 A CB 0.807 19.777 19.000 -0.051 0.000 1.328 198 A HN -0.198 nan 8.150 nan 0.000 0.424 199 P HA -0.141 nan 4.420 nan 0.000 0.215 199 P C 1.669 179.046 177.300 0.128 0.000 1.157 199 P CA 2.342 65.317 63.100 -0.207 0.000 0.874 199 P CB 0.102 31.800 31.700 -0.004 0.000 0.790 200 G N -0.124 108.731 108.800 0.092 0.000 2.442 200 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 200 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 200 G C 1.188 176.058 174.900 -0.050 0.000 1.141 200 G CA 0.924 46.031 45.100 0.011 0.000 0.763 200 G HN 0.188 nan 8.290 nan 0.000 0.554 201 D N 1.053 121.429 120.400 -0.040 0.000 2.182 201 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 201 D C 2.648 178.857 176.300 -0.152 0.000 0.986 201 D CA 1.214 55.215 54.000 0.002 0.000 0.847 201 D CB -0.241 40.641 40.800 0.137 0.000 0.942 201 D HN 0.378 nan 8.370 nan 0.000 0.467 202 A N -0.309 122.264 122.820 -0.411 0.000 2.123 202 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 202 A C 1.953 179.322 177.584 -0.358 0.000 1.152 202 A CA 0.266 51.771 52.037 -0.888 0.000 0.728 202 A CB -0.666 17.899 19.000 -0.724 0.000 0.814 202 A HN 0.267 nan 8.150 nan 0.000 0.464 203 Y N 1.243 121.320 120.300 -0.372 0.000 2.040 203 Y HA -0.311 4.239 4.550 0.000 0.000 0.275 203 Y C 2.375 178.042 175.900 -0.388 0.000 1.171 203 Y CA 2.453 60.192 58.100 -0.601 0.000 1.123 203 Y CB 0.048 37.990 38.460 -0.863 0.000 0.963 203 Y HN 0.346 nan 8.280 nan 0.000 0.493 204 E N 0.167 120.214 120.200 -0.256 0.000 2.051 204 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 204 E C 1.862 178.346 176.600 -0.194 0.000 0.991 204 E CA 1.472 57.736 56.400 -0.227 0.000 0.799 204 E CB -0.548 29.117 29.700 -0.058 0.000 0.748 204 E HN 0.613 nan 8.360 nan 0.000 0.449 205 D N 0.292 120.628 120.400 -0.107 0.000 2.144 205 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 205 D C 1.896 178.174 176.300 -0.036 0.000 0.984 205 D CA 1.351 55.341 54.000 -0.016 0.000 0.834 205 D CB -0.374 40.495 40.800 0.115 0.000 0.955 205 D HN 0.153 nan 8.370 nan 0.000 0.465 206 T N 0.556 115.049 114.554 -0.103 0.000 2.737 206 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 206 T C 2.308 176.948 174.700 -0.100 0.000 1.038 206 T CA 0.571 62.658 62.100 -0.021 0.000 1.144 206 T CB -0.361 68.557 68.868 0.084 0.000 0.866 206 T HN -0.043 nan 8.240 nan 0.000 0.434 207 V N 1.815 121.538 119.914 -0.318 0.000 2.324 207 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 207 V C 2.534 178.517 176.094 -0.186 0.000 1.060 207 V CA 1.852 63.949 62.300 -0.338 0.000 1.042 207 V CB -0.576 30.903 31.823 -0.573 0.000 0.650 207 V HN 0.467 nan 8.190 nan 0.000 0.450 208 K N -0.164 120.154 120.400 -0.137 0.000 2.044 208 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 208 K C 1.987 178.576 176.600 -0.018 0.000 1.049 208 K CA 2.124 58.374 56.287 -0.061 0.000 0.927 208 K CB -0.240 32.242 32.500 -0.030 0.000 0.713 208 K HN 0.363 nan 8.250 nan 0.000 0.443 209 V N 1.322 121.251 119.914 0.024 0.000 2.358 209 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 209 V C 2.367 178.508 176.094 0.077 0.000 1.047 209 V CA 1.927 64.294 62.300 0.112 0.000 1.035 209 V CB -0.428 31.526 31.823 0.218 0.000 0.658 209 V HN 0.389 nan 8.190 nan 0.000 0.452 210 M N -0.425 119.110 119.600 -0.108 0.000 2.106 210 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 210 M C 2.375 178.521 176.300 -0.256 0.000 1.068 210 M CA 1.960 56.981 55.300 -0.464 0.000 1.100 210 M CB -0.531 31.807 32.600 -0.437 0.000 1.351 210 M HN 0.198 nan 8.290 nan 0.000 0.404 211 R N -0.266 120.158 120.500 -0.127 0.000 2.237 211 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 211 R C 2.236 178.523 176.300 -0.021 0.000 1.080 211 R CA 1.681 57.739 56.100 -0.071 0.000 0.995 211 R CB -0.641 29.626 30.300 -0.056 0.000 0.875 211 R HN 0.549 nan 8.270 nan 0.000 0.462 212 T N -1.318 113.244 114.554 0.013 0.000 3.035 212 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 212 T C 1.169 175.914 174.700 0.075 0.000 1.109 212 T CA 0.537 62.668 62.100 0.051 0.000 1.119 212 T CB -0.208 68.709 68.868 0.081 0.000 0.900 212 T HN 0.317 nan 8.240 nan 0.000 0.503 213 L N 0.062 121.334 121.223 0.082 0.000 4.232 213 L HA -0.138 4.202 4.340 -0.000 0.000 0.415 213 L C -0.434 176.571 176.870 0.224 0.000 1.168 213 L CA 0.649 55.566 54.840 0.128 0.000 0.966 213 L CB -2.826 39.276 42.059 0.071 0.000 2.052 213 L HN 0.379 nan 8.230 nan 0.000 0.887 214 T N 0.440 115.161 114.554 0.278 0.000 2.977 214 T HA 0.449 4.799 4.350 -0.000 0.000 0.346 214 T C -2.252 172.552 174.700 0.172 0.000 1.140 214 T CA -1.115 61.096 62.100 0.185 0.000 1.040 214 T CB 1.690 70.625 68.868 0.111 0.000 1.046 214 T HN -0.082 nan 8.240 nan 0.000 0.494 215 P HA 0.140 nan 4.420 nan 0.000 0.271 215 P C 1.198 178.393 177.300 -0.174 0.000 1.218 215 P CA -0.254 62.551 63.100 -0.491 0.000 0.780 215 P CB 0.646 31.979 31.700 -0.613 0.000 0.901 216 T N -1.288 113.210 114.554 -0.094 0.000 3.014 216 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 216 T C 0.242 174.797 174.700 -0.241 0.000 1.078 216 T CA 0.990 63.090 62.100 -0.001 0.000 1.135 216 T CB -0.569 68.449 68.868 0.251 0.000 0.895 216 T HN 0.485 nan 8.240 nan 0.000 0.480 217 H N -0.776 118.218 119.070 -0.127 0.000 2.894 217 H HA 0.697 5.253 4.556 0.000 0.000 0.367 217 H C -1.494 173.737 175.328 -0.161 0.000 1.144 217 H CA -0.835 55.149 56.048 -0.108 0.000 1.180 217 H CB 2.340 32.077 29.762 -0.041 0.000 1.758 217 H HN 0.029 nan 8.280 nan 0.000 0.541 218 V N 3.411 123.267 119.914 -0.097 0.000 2.447 218 V HA 0.500 4.620 4.120 -0.000 0.000 0.292 218 V C -0.655 175.255 176.094 -0.307 0.000 1.021 218 V CA -0.778 61.397 62.300 -0.208 0.000 0.850 218 V CB 1.330 33.019 31.823 -0.225 0.000 1.005 218 V HN 0.666 nan 8.190 nan 0.000 0.426 219 V N 1.197 120.930 119.914 -0.302 0.000 3.007 219 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 219 V C -1.179 174.740 176.094 -0.292 0.000 1.120 219 V CA -0.825 61.272 62.300 -0.337 0.000 0.980 219 V CB 2.362 34.137 31.823 -0.080 0.000 1.033 219 V HN 0.419 nan 8.190 nan 0.000 0.429 220 F N 1.501 121.369 119.950 -0.136 0.000 2.421 220 F HA 0.560 5.087 4.527 -0.000 0.000 0.337 220 F C 1.272 176.966 175.800 -0.177 0.000 1.105 220 F CA -0.751 57.136 58.000 -0.188 0.000 1.049 220 F CB 0.563 39.454 39.000 -0.183 0.000 1.139 220 F HN 0.929 nan 8.300 nan 0.000 0.479 221 N N 1.531 120.222 118.700 -0.015 0.000 2.727 221 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 221 N C 1.022 176.522 175.510 -0.018 0.000 1.048 221 N CA 0.613 53.621 53.050 -0.069 0.000 0.714 221 N CB -0.712 37.716 38.487 -0.099 0.000 0.959 221 N HN 1.178 nan 8.380 nan 0.000 0.544 222 G N -1.973 106.836 108.800 0.016 0.000 2.225 222 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.254 222 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.254 222 G C -0.014 174.952 174.900 0.111 0.000 0.988 222 G CA 0.656 45.815 45.100 0.099 0.000 0.625 222 G HN 1.359 nan 8.290 nan 0.000 0.527 223 A N -1.145 121.695 122.820 0.034 0.000 2.605 223 A HA 0.755 5.075 4.320 -0.000 0.000 0.294 223 A C -0.094 177.464 177.584 -0.043 0.000 1.062 223 A CA 0.111 52.140 52.037 -0.013 0.000 0.682 223 A CB 1.094 20.066 19.000 -0.047 0.000 1.278 223 A HN 1.504 nan 8.150 nan 0.000 0.410 224 V N 1.603 121.492 119.914 -0.041 0.000 2.681 224 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 224 V C 1.770 177.823 176.094 -0.069 0.000 1.077 224 V CA 2.117 64.379 62.300 -0.062 0.000 1.224 224 V CB 0.189 32.001 31.823 -0.018 0.000 0.879 224 V HN 2.489 nan 8.190 nan 0.000 0.494 225 G N 3.812 112.553 108.800 -0.099 0.000 2.166 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 225 G C 1.032 175.879 174.900 -0.089 0.000 0.986 225 G CA 0.637 45.676 45.100 -0.101 0.000 0.683 225 G HN 1.489 nan 8.290 nan 0.000 0.527 226 A N -0.561 122.217 122.820 -0.070 0.000 1.978 226 A HA 0.231 4.551 4.320 -0.000 0.000 0.220 226 A C 1.831 179.365 177.584 -0.083 0.000 1.170 226 A CA 1.584 53.586 52.037 -0.059 0.000 0.636 226 A CB -0.135 18.839 19.000 -0.043 0.000 0.810 226 A HN 0.938 nan 8.150 nan 0.000 0.448 227 L N 1.133 122.291 121.223 -0.107 0.000 3.064 227 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 227 L C 0.400 177.151 176.870 -0.199 0.000 1.333 227 L CA -0.081 54.656 54.840 -0.172 0.000 1.140 227 L CB -0.374 41.559 42.059 -0.210 0.000 1.519 227 L HN 0.478 nan 8.230 nan 0.000 0.493 228 T N -4.399 110.061 114.554 -0.157 0.000 2.831 228 T HA 0.818 5.168 4.350 -0.000 0.000 0.287 228 T C 0.617 175.313 174.700 -0.008 0.000 1.070 228 T CA -0.005 62.021 62.100 -0.124 0.000 1.010 228 T CB 2.380 71.111 68.868 -0.229 0.000 1.264 228 T HN 0.315 nan 8.240 nan 0.000 0.532 229 G N 1.929 110.776 108.800 0.077 0.000 2.583 229 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 229 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 229 G C 0.418 175.347 174.900 0.048 0.000 1.203 229 G CA 0.993 46.132 45.100 0.065 0.000 0.987 229 G HN 1.342 nan 8.290 nan 0.000 0.554 230 D N 0.621 121.043 120.400 0.037 0.000 2.363 230 D HA 0.086 4.726 4.640 -0.000 0.000 0.226 230 D C 1.620 177.943 176.300 0.039 0.000 1.020 230 D CA 1.188 55.211 54.000 0.040 0.000 0.892 230 D CB -0.048 40.776 40.800 0.040 0.000 0.900 230 D HN 0.622 nan 8.370 nan 0.000 0.531 231 K N 0.076 120.484 120.400 0.014 0.000 2.373 231 K HA 0.384 4.704 4.320 -0.000 0.000 0.202 231 K C 0.499 177.038 176.600 -0.101 0.000 1.025 231 K CA -0.209 56.071 56.287 -0.012 0.000 1.115 231 K CB 1.028 33.518 32.500 -0.017 0.000 0.858 231 K HN 0.112 nan 8.250 nan 0.000 0.525 232 A N 1.446 124.221 122.820 -0.075 0.000 2.531 232 A HA 0.079 4.399 4.320 -0.000 0.000 0.236 232 A C 0.308 177.726 177.584 -0.277 0.000 1.062 232 A CA 0.113 52.068 52.037 -0.137 0.000 0.760 232 A CB -0.007 18.997 19.000 0.006 0.000 0.995 232 A HN 0.230 nan 8.150 nan 0.000 0.501 233 M N 1.328 120.564 119.600 -0.606 0.000 2.198 233 M HA 0.344 4.824 4.480 -0.000 0.000 0.315 233 M C 0.706 176.735 176.300 -0.452 0.000 1.134 233 M CA 0.515 55.254 55.300 -0.936 0.000 1.171 233 M CB 0.748 32.109 32.600 -2.065 0.000 1.413 233 M HN 0.874 nan 8.290 nan 0.000 0.467 234 T N -0.868 113.637 114.554 -0.081 0.000 2.909 234 T HA 0.913 5.263 4.350 -0.000 0.000 0.299 234 T C -0.949 173.862 174.700 0.184 0.000 1.073 234 T CA -0.900 61.260 62.100 0.100 0.000 0.999 234 T CB 2.017 70.953 68.868 0.112 0.000 1.098 234 T HN 0.881 nan 8.240 nan 0.000 0.477 235 A N 0.840 123.655 122.820 -0.010 0.000 2.557 235 A HA 1.035 5.355 4.320 -0.000 0.000 0.292 235 A C -1.182 176.290 177.584 -0.186 0.000 1.139 235 A CA -0.690 51.240 52.037 -0.177 0.000 0.665 235 A CB 0.992 19.561 19.000 -0.718 0.000 1.285 235 A HN 1.862 nan 8.150 nan 0.000 0.433 236 A N -0.587 122.146 122.820 -0.146 0.000 2.469 236 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 236 A C -0.551 177.030 177.584 -0.005 0.000 1.098 236 A CA -0.493 51.513 52.037 -0.051 0.000 0.737 236 A CB 0.931 19.932 19.000 0.002 0.000 1.312 236 A HN 1.633 nan 8.150 nan 0.000 0.414 237 V N 1.385 121.327 119.914 0.046 0.000 2.617 237 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 237 V C 1.648 177.774 176.094 0.054 0.000 1.040 237 V CA 2.188 64.537 62.300 0.081 0.000 1.149 237 V CB 0.189 32.057 31.823 0.076 0.000 0.914 237 V HN 2.210 nan 8.190 nan 0.000 0.487 238 G N 3.486 112.314 108.800 0.045 0.000 2.241 238 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 238 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 238 G C 0.230 175.143 174.900 0.022 0.000 0.998 238 G CA 0.311 45.422 45.100 0.018 0.000 0.621 238 G HN 0.763 nan 8.290 nan 0.000 0.519 239 E N 1.084 121.315 120.200 0.052 0.000 2.354 239 E HA 0.507 4.857 4.350 -0.000 0.000 0.269 239 E C 0.069 176.696 176.600 0.045 0.000 1.036 239 E CA -0.411 56.023 56.400 0.056 0.000 0.876 239 E CB 0.330 30.067 29.700 0.061 0.000 1.009 239 E HN 0.319 nan 8.360 nan 0.000 0.416 240 K N 2.856 123.243 120.400 -0.021 0.000 2.240 240 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 240 K C -1.249 175.222 176.600 -0.214 0.000 1.018 240 K CA -0.655 55.511 56.287 -0.202 0.000 0.874 240 K CB 1.758 34.155 32.500 -0.173 0.000 1.098 240 K HN 0.200 nan 8.250 nan 0.000 0.458 241 V N 4.416 124.164 119.914 -0.277 0.000 2.487 241 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 241 V C -0.799 175.154 176.094 -0.235 0.000 1.028 241 V CA -1.028 61.216 62.300 -0.093 0.000 0.860 241 V CB 1.619 33.586 31.823 0.240 0.000 0.991 241 V HN 0.577 nan 8.190 nan 0.000 0.427 242 L N 6.479 127.564 121.223 -0.231 0.000 2.264 242 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 242 L C -0.455 176.404 176.870 -0.020 0.000 1.044 242 L CA 0.301 55.053 54.840 -0.147 0.000 0.807 242 L CB 0.856 42.685 42.059 -0.383 0.000 1.192 242 L HN 0.546 nan 8.230 nan 0.000 0.425 243 I N 6.245 126.879 120.570 0.106 0.000 2.330 243 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 243 I C -0.567 175.677 176.117 0.212 0.000 1.025 243 I CA -0.745 60.642 61.300 0.146 0.000 1.197 243 I CB 1.386 39.448 38.000 0.103 0.000 1.358 243 I HN 0.240 nan 8.210 nan 0.000 0.467 244 V N 5.966 125.993 119.914 0.187 0.000 2.461 244 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 244 V C -0.304 175.994 176.094 0.340 0.000 1.047 244 V CA -0.329 62.117 62.300 0.243 0.000 0.955 244 V CB 1.007 32.921 31.823 0.151 0.000 0.988 244 V HN 0.636 nan 8.190 nan 0.000 0.471 245 H N 2.873 122.094 119.070 0.252 0.000 2.600 245 H HA 0.687 5.243 4.556 0.000 0.000 0.357 245 H C -0.265 175.175 175.328 0.188 0.000 1.106 245 H CA -0.209 55.963 56.048 0.206 0.000 1.193 245 H CB 1.626 31.532 29.762 0.240 0.000 1.594 245 H HN 0.785 nan 8.280 nan 0.000 0.526 246 S N 4.633 120.532 115.700 0.332 0.000 2.570 246 S HA 0.437 4.907 4.470 -0.000 0.000 0.286 246 S C -1.271 173.440 174.600 0.184 0.000 1.099 246 S CA -0.957 57.397 58.200 0.256 0.000 0.913 246 S CB 2.439 65.781 63.200 0.237 0.000 1.085 246 S HN 0.624 nan 8.310 nan 0.000 0.480 247 Q N 0.861 120.724 119.800 0.104 0.000 2.406 247 Q HA 0.488 4.828 4.340 -0.000 0.000 0.244 247 Q C 0.136 176.134 176.000 -0.003 0.000 0.884 247 Q CA -0.310 55.516 55.803 0.039 0.000 0.813 247 Q CB 1.625 30.384 28.738 0.036 0.000 1.368 247 Q HN 0.979 nan 8.270 nan 0.000 0.439 248 A N 3.023 125.817 122.820 -0.043 0.000 2.119 248 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 248 A C 1.238 178.764 177.584 -0.095 0.000 1.152 248 A CA 1.604 53.591 52.037 -0.085 0.000 0.708 248 A CB 0.153 19.066 19.000 -0.145 0.000 0.805 248 A HN 0.616 nan 8.150 nan 0.000 0.460 249 N N -1.818 116.847 118.700 -0.058 0.000 2.266 249 N HA 0.143 4.883 4.740 -0.000 0.000 0.217 249 N C 0.231 175.747 175.510 0.010 0.000 1.211 249 N CA 0.033 53.065 53.050 -0.030 0.000 0.881 249 N CB 0.491 38.972 38.487 -0.011 0.000 1.153 249 N HN 0.317 nan 8.380 nan 0.000 0.489 250 R N 0.210 120.713 120.500 0.004 0.000 2.698 250 R HA 0.253 4.593 4.340 -0.000 0.000 0.275 250 R C -1.472 174.810 176.300 -0.030 0.000 1.001 250 R CA -0.656 55.454 56.100 0.016 0.000 0.896 250 R CB 0.965 31.290 30.300 0.041 0.000 1.218 250 R HN 0.045 nan 8.270 nan 0.000 0.462 251 D N 1.159 121.540 120.400 -0.032 0.000 2.449 251 D HA 0.078 4.718 4.640 -0.000 0.000 0.236 251 D C -0.145 176.051 176.300 -0.173 0.000 1.149 251 D CA 0.892 54.796 54.000 -0.159 0.000 0.878 251 D CB 1.338 42.150 40.800 0.020 0.000 1.198 251 D HN 0.402 nan 8.370 nan 0.000 0.446 252 T N -0.274 114.064 114.554 -0.360 0.000 2.864 252 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 252 T C -1.385 173.112 174.700 -0.338 0.000 1.166 252 T CA -0.995 60.954 62.100 -0.252 0.000 1.007 252 T CB 0.998 69.770 68.868 -0.161 0.000 1.219 252 T HN 0.494 nan 8.240 nan 0.000 0.506 253 R N 1.998 122.373 120.500 -0.209 0.000 2.629 253 R HA 0.400 4.740 4.340 -0.000 0.000 0.275 253 R C -3.181 172.884 176.300 -0.391 0.000 1.719 253 R CA -1.821 54.178 56.100 -0.168 0.000 1.472 253 R CB 0.717 31.061 30.300 0.073 0.000 1.237 253 R HN 0.309 nan 8.270 nan 0.000 0.589 254 P HA 0.053 nan 4.420 nan 0.000 0.271 254 P C -1.082 175.437 177.300 -1.302 0.000 1.216 254 P CA 0.087 62.553 63.100 -1.055 0.000 0.776 254 P CB 0.497 31.523 31.700 -1.122 0.000 0.881 255 H N 1.585 120.051 119.070 -1.006 0.000 2.947 255 H HA 0.488 5.043 4.556 -0.000 0.000 0.354 255 H C -1.544 173.593 175.328 -0.319 0.000 1.085 255 H CA -0.966 54.699 56.048 -0.638 0.000 1.253 255 H CB 0.891 30.544 29.762 -0.181 0.000 1.757 255 H HN 0.188 nan 8.280 nan 0.000 0.523 256 L N 7.060 128.149 121.223 -0.223 0.000 2.302 256 L HA 0.373 4.713 4.340 -0.000 0.000 0.285 256 L C -0.888 176.056 176.870 0.123 0.000 1.090 256 L CA -0.100 54.809 54.840 0.116 0.000 0.866 256 L CB -0.320 41.766 42.059 0.045 0.000 1.244 256 L HN 0.604 nan 8.230 nan 0.000 0.435 257 I N 6.397 127.213 120.570 0.411 0.000 2.664 257 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 257 I C 1.463 177.702 176.117 0.203 0.000 1.154 257 I CA 1.010 62.533 61.300 0.371 0.000 1.402 257 I CB -0.108 38.074 38.000 0.303 0.000 1.395 257 I HN 0.907 nan 8.210 nan 0.000 0.545 258 G N 4.170 113.016 108.800 0.076 0.000 2.254 258 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 258 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 258 G C 0.384 175.330 174.900 0.077 0.000 1.003 258 G CA -0.194 44.869 45.100 -0.062 0.000 0.622 258 G HN 0.939 nan 8.290 nan 0.000 0.507 259 G N -1.265 107.528 108.800 -0.013 0.000 3.119 259 G HA2 0.754 4.714 3.960 -0.000 0.000 0.206 259 G HA3 0.754 4.714 3.960 -0.000 0.000 0.206 259 G C -0.716 173.584 174.900 -1.001 0.000 1.313 259 G CA -0.099 44.745 45.100 -0.427 0.000 1.010 259 G HN 0.654 nan 8.290 nan 0.000 0.578 260 H N -2.726 115.797 119.070 -0.913 0.000 2.933 260 H HA 0.549 5.105 4.556 0.000 0.000 0.310 260 H C -0.133 174.921 175.328 -0.457 0.000 1.351 260 H CA -0.201 55.581 56.048 -0.442 0.000 1.137 260 H CB 1.689 31.344 29.762 -0.178 0.000 1.853 260 H HN 0.785 nan 8.280 nan 0.000 0.539 261 G N 0.237 108.964 108.800 -0.121 0.000 2.655 261 G HA2 0.155 4.115 3.960 -0.000 0.000 0.334 261 G HA3 0.155 4.115 3.960 -0.000 0.000 0.334 261 G C -0.271 174.465 174.900 -0.273 0.000 1.099 261 G CA -0.387 44.432 45.100 -0.468 0.000 1.075 261 G HN 0.559 nan 8.290 nan 0.000 0.463 262 D N 1.170 121.512 120.400 -0.096 0.000 2.117 262 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 262 D C -0.089 175.780 176.300 -0.718 0.000 0.987 262 D CA 1.576 55.399 54.000 -0.295 0.000 0.829 262 D CB 0.092 40.804 40.800 -0.147 0.000 0.961 262 D HN 0.514 nan 8.370 nan 0.000 0.460 263 Y N -0.815 119.359 120.300 -0.210 0.000 2.373 263 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 263 Y C -0.490 175.029 175.900 -0.634 0.000 0.979 263 Y CA -0.951 56.854 58.100 -0.492 0.000 1.080 263 Y CB 2.236 40.301 38.460 -0.658 0.000 1.190 263 Y HN -0.416 nan 8.280 nan 0.000 0.446 264 V N 2.760 122.329 119.914 -0.575 0.000 2.443 264 V HA 0.210 4.330 4.120 -0.000 0.000 0.293 264 V C -0.928 174.924 176.094 -0.403 0.000 1.021 264 V CA -1.152 60.836 62.300 -0.521 0.000 0.848 264 V CB 1.259 32.683 31.823 -0.666 0.000 0.998 264 V HN 0.784 nan 8.190 nan 0.000 0.424 265 W N 4.013 125.318 121.300 0.008 0.000 2.072 265 W HA 0.335 4.995 4.660 0.000 0.000 0.413 265 W C 1.109 177.627 176.519 -0.002 0.000 0.865 265 W CA -0.270 57.096 57.345 0.034 0.000 1.579 265 W CB 0.421 29.938 29.460 0.094 0.000 1.720 265 W HN 0.811 nan 8.180 nan 0.000 0.301 266 A N 1.865 124.769 122.820 0.140 0.000 1.972 266 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 266 A C 2.133 179.802 177.584 0.142 0.000 1.169 266 A CA 2.271 54.407 52.037 0.165 0.000 0.635 266 A CB -0.634 18.474 19.000 0.181 0.000 0.810 266 A HN 0.487 nan 8.150 nan 0.000 0.446 267 T N -4.366 110.255 114.554 0.112 0.000 3.113 267 T HA 0.345 4.695 4.350 -0.000 0.000 0.256 267 T C 1.496 176.171 174.700 -0.042 0.000 1.131 267 T CA 1.172 63.301 62.100 0.049 0.000 1.074 267 T CB -0.194 68.700 68.868 0.043 0.000 0.944 267 T HN 1.708 nan 8.240 nan 0.000 0.516 268 G N 1.378 110.165 108.800 -0.021 0.000 2.184 268 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 268 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 268 G C -0.061 174.494 174.900 -0.575 0.000 0.975 268 G CA 0.173 45.136 45.100 -0.228 0.000 0.642 268 G HN 0.620 nan 8.290 nan 0.000 0.536 269 K N 0.104 120.285 120.400 -0.366 0.000 2.265 269 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 269 K C 0.714 177.184 176.600 -0.215 0.000 0.994 269 K CA -1.098 54.935 56.287 -0.422 0.000 0.860 269 K CB 0.753 33.131 32.500 -0.204 0.000 1.099 269 K HN 0.155 nan 8.250 nan 0.000 0.448 270 F N 0.659 120.505 119.950 -0.174 0.000 2.407 270 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 270 F C 1.477 177.298 175.800 0.035 0.000 1.097 270 F CA 0.300 58.156 58.000 -0.241 0.000 1.422 270 F CB 0.137 38.917 39.000 -0.366 0.000 1.067 270 F HN 0.434 nan 8.300 nan 0.000 0.539 271 N N -0.357 118.457 118.700 0.190 0.000 2.515 271 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 271 N C 0.127 175.731 175.510 0.158 0.000 1.109 271 N CA 0.563 53.707 53.050 0.157 0.000 0.903 271 N CB -0.174 38.377 38.487 0.106 0.000 0.969 271 N HN 0.005 nan 8.380 nan 0.000 0.450 272 T N 2.995 117.661 114.554 0.188 0.000 2.743 272 T HA 0.304 4.654 4.350 -0.000 0.000 0.293 272 T C -2.497 172.359 174.700 0.261 0.000 0.945 272 T CA -1.312 60.894 62.100 0.177 0.000 1.030 272 T CB 1.812 70.762 68.868 0.136 0.000 0.912 272 T HN -0.043 nan 8.240 nan 0.000 0.483 273 P HA 0.152 nan 4.420 nan 0.000 0.265 273 P C -2.337 174.978 177.300 0.024 0.000 1.193 273 P CA -1.103 62.074 63.100 0.127 0.000 0.765 273 P CB -0.282 31.457 31.700 0.065 0.000 0.823 274 P HA 0.131 nan 4.420 nan 0.000 0.274 274 P C -0.555 176.590 177.300 -0.259 0.000 1.231 274 P CA -0.057 62.749 63.100 -0.490 0.000 0.790 274 P CB 0.673 31.682 31.700 -1.152 0.000 0.951 275 D N 0.179 120.440 120.400 -0.232 0.000 2.362 275 D HA 0.226 4.866 4.640 -0.000 0.000 0.242 275 D C 0.248 176.406 176.300 -0.237 0.000 1.132 275 D CA 0.136 54.036 54.000 -0.167 0.000 0.907 275 D CB 0.746 41.483 40.800 -0.105 0.000 1.195 275 D HN 0.176 nan 8.370 nan 0.000 0.429 276 V N -2.181 117.612 119.914 -0.202 0.000 2.960 276 V HA 0.458 4.578 4.120 -0.000 0.000 0.315 276 V C -0.343 175.618 176.094 -0.222 0.000 1.087 276 V CA -0.958 61.172 62.300 -0.283 0.000 0.982 276 V CB 2.028 33.673 31.823 -0.295 0.000 1.039 276 V HN 0.514 nan 8.190 nan 0.000 0.437 277 D N 0.129 120.373 120.400 -0.261 0.000 2.800 277 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 277 D C 0.158 176.405 176.300 -0.088 0.000 1.137 277 D CA 0.993 54.878 54.000 -0.193 0.000 0.718 277 D CB -0.732 39.960 40.800 -0.180 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.432 278 Q N 0.171 119.934 119.800 -0.062 0.000 2.327 278 Q HA 0.144 4.484 4.340 -0.000 0.000 0.254 278 Q C 1.771 177.903 176.000 0.219 0.000 0.952 278 Q CA 0.182 56.029 55.803 0.074 0.000 0.884 278 Q CB 1.089 29.864 28.738 0.062 0.000 1.224 278 Q HN 0.598 nan 8.270 nan 0.000 0.422 279 E N 0.918 121.252 120.200 0.223 0.000 2.079 279 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 279 E C -0.330 176.341 176.600 0.119 0.000 0.961 279 E CA 0.573 57.070 56.400 0.161 0.000 0.823 279 E CB 0.365 30.177 29.700 0.186 0.000 0.789 279 E HN 0.366 nan 8.360 nan 0.000 0.459 280 T N 1.176 115.866 114.554 0.227 0.000 2.928 280 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 280 T C -1.402 173.451 174.700 0.255 0.000 1.000 280 T CA -0.860 61.299 62.100 0.098 0.000 0.989 280 T CB 0.823 69.709 68.868 0.029 0.000 1.005 280 T HN 0.367 nan 8.240 nan 0.000 0.442 281 W N 2.158 123.486 121.300 0.047 0.000 2.594 281 W HA 0.874 5.534 4.660 -0.000 0.000 0.365 281 W C -1.244 175.356 176.519 0.135 0.000 1.196 281 W CA -1.459 55.930 57.345 0.073 0.000 1.258 281 W CB 0.647 30.134 29.460 0.045 0.000 1.405 281 W HN 0.494 nan 8.180 nan 0.000 0.640 282 F N 2.023 122.084 119.950 0.184 0.000 2.518 282 F HA 0.621 5.148 4.527 0.000 0.000 0.323 282 F C -1.109 174.744 175.800 0.089 0.000 1.129 282 F CA -1.747 56.289 58.000 0.061 0.000 0.920 282 F CB 0.998 40.026 39.000 0.047 0.000 1.160 282 F HN 0.241 nan 8.300 nan 0.000 0.440 283 I N 8.369 128.572 120.570 -0.612 0.000 2.410 283 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 283 I C -2.352 173.360 176.117 -0.674 0.000 1.009 283 I CA -2.094 58.959 61.300 -0.412 0.000 1.111 283 I CB 1.936 39.825 38.000 -0.186 0.000 1.262 283 I HN 0.368 nan 8.210 nan 0.000 0.443 284 P HA 0.124 nan 4.420 nan 0.000 0.275 284 P C 0.168 177.404 177.300 -0.107 0.000 1.228 284 P CA -0.121 62.842 63.100 -0.228 0.000 0.786 284 P CB 0.814 32.542 31.700 0.048 0.000 0.927 285 G N 0.553 109.320 108.800 -0.055 0.000 2.353 285 G HA2 0.309 4.269 3.960 -0.000 0.000 0.239 285 G HA3 0.309 4.269 3.960 -0.000 0.000 0.239 285 G C 0.983 175.905 174.900 0.036 0.000 1.295 285 G CA 0.292 45.385 45.100 -0.012 0.000 0.884 285 G HN 0.889 nan 8.290 nan 0.000 0.537 286 G N -0.433 108.401 108.800 0.057 0.000 2.132 286 G HA2 0.274 4.234 3.960 -0.000 0.000 0.234 286 G HA3 0.274 4.234 3.960 -0.000 0.000 0.234 286 G C 0.315 175.360 174.900 0.242 0.000 0.989 286 G CA 0.688 45.895 45.100 0.178 0.000 0.676 286 G HN 2.087 nan 8.290 nan 0.000 0.522 287 A N -1.251 121.640 122.820 0.119 0.000 2.566 287 A HA 1.107 5.427 4.320 -0.000 0.000 0.292 287 A C -0.105 177.514 177.584 0.058 0.000 1.112 287 A CA 0.253 52.352 52.037 0.102 0.000 0.707 287 A CB 1.370 20.401 19.000 0.052 0.000 1.302 287 A HN 2.086 nan 8.150 nan 0.000 0.409 288 A N -0.306 122.530 122.820 0.027 0.000 2.355 288 A HA 0.915 5.235 4.320 -0.000 0.000 0.324 288 A C 0.175 177.767 177.584 0.014 0.000 1.117 288 A CA -0.031 52.030 52.037 0.039 0.000 0.785 288 A CB 1.448 20.454 19.000 0.010 0.000 1.254 288 A HN 2.129 nan 8.150 nan 0.000 0.453 289 G N -0.929 107.939 108.800 0.113 0.000 2.714 289 G HA2 0.845 4.805 3.960 -0.000 0.000 0.292 289 G HA3 0.845 4.805 3.960 -0.000 0.000 0.292 289 G C -0.814 174.228 174.900 0.237 0.000 1.308 289 G CA -0.138 45.054 45.100 0.154 0.000 0.964 289 G HN 1.818 nan 8.290 nan 0.000 0.484 290 A N -1.214 121.787 122.820 0.301 0.000 2.520 290 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 290 A C -0.550 177.263 177.584 0.382 0.000 1.051 290 A CA 0.006 52.267 52.037 0.372 0.000 0.690 290 A CB 1.593 20.822 19.000 0.383 0.000 1.281 290 A HN 2.146 nan 8.150 nan 0.000 0.402 291 A N 1.051 124.032 122.820 0.268 0.000 2.371 291 A HA 0.777 5.097 4.320 -0.000 0.000 0.311 291 A C -1.351 176.373 177.584 0.234 0.000 1.068 291 A CA -0.385 51.673 52.037 0.035 0.000 0.744 291 A CB 0.792 19.598 19.000 -0.325 0.000 1.239 291 A HN 1.467 nan 8.150 nan 0.000 0.435 292 F N 2.636 122.648 119.950 0.103 0.000 2.444 292 F HA 0.676 5.203 4.527 0.000 0.000 0.342 292 F C -1.170 174.724 175.800 0.157 0.000 1.121 292 F CA -0.535 57.586 58.000 0.202 0.000 0.997 292 F CB 1.260 40.460 39.000 0.334 0.000 1.130 292 F HN 0.599 nan 8.300 nan 0.000 0.454 293 Y N 3.659 123.850 120.300 -0.182 0.000 2.470 293 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 293 Y C -1.097 174.604 175.900 -0.331 0.000 1.021 293 Y CA -0.983 56.976 58.100 -0.235 0.000 1.025 293 Y CB 1.993 40.201 38.460 -0.420 0.000 1.266 293 Y HN 0.512 nan 8.280 nan 0.000 0.448 294 T N 7.091 121.141 114.554 -0.840 0.000 2.743 294 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 294 T C -0.692 173.329 174.700 -1.132 0.000 0.972 294 T CA -0.249 61.450 62.100 -0.668 0.000 0.967 294 T CB -0.311 68.392 68.868 -0.275 0.000 0.926 294 T HN 0.370 nan 8.240 nan 0.000 0.459 295 F N 2.655 122.218 119.950 -0.646 0.000 2.538 295 F HA 0.129 4.656 4.527 0.000 0.000 0.371 295 F C 1.870 177.540 175.800 -0.217 0.000 1.087 295 F CA 0.212 57.969 58.000 -0.406 0.000 1.250 295 F CB 0.785 39.661 39.000 -0.208 0.000 1.110 295 F HN 0.546 nan 8.300 nan 0.000 0.570 296 Q N 1.302 121.143 119.800 0.068 0.000 2.245 296 Q HA 0.160 4.500 4.340 -0.000 0.000 0.236 296 Q C -0.255 175.785 176.000 0.066 0.000 0.842 296 Q CA 0.169 55.996 55.803 0.040 0.000 0.945 296 Q CB 1.297 30.033 28.738 -0.004 0.000 1.122 296 Q HN 0.594 nan 8.270 nan 0.000 0.506 297 Q N 1.295 121.222 119.800 0.212 0.000 2.372 297 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 297 Q C -2.515 173.715 176.000 0.384 0.000 1.078 297 Q CA -1.809 54.091 55.803 0.162 0.000 0.806 297 Q CB 2.835 31.594 28.738 0.035 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.546 nan 4.420 nan 0.000 0.279 298 P C 0.065 177.624 177.300 0.432 0.000 1.276 298 P CA 0.258 63.574 63.100 0.360 0.000 0.801 298 P CB 1.129 32.999 31.700 0.284 0.000 1.127 299 G N -0.350 108.653 108.800 0.338 0.000 2.396 299 G HA2 0.003 3.963 3.960 -0.000 0.000 0.254 299 G HA3 0.003 3.963 3.960 -0.000 0.000 0.254 299 G C -0.845 174.236 174.900 0.301 0.000 1.248 299 G CA -0.261 44.993 45.100 0.256 0.000 1.033 299 G HN 0.769 nan 8.290 nan 0.000 0.502 300 I N -2.069 118.609 120.570 0.181 0.000 2.359 300 I HA 0.804 4.974 4.170 -0.000 0.000 0.294 300 I C -0.888 175.350 176.117 0.202 0.000 0.987 300 I CA -1.099 60.327 61.300 0.210 0.000 1.225 300 I CB 1.376 39.402 38.000 0.044 0.000 1.366 300 I HN 0.449 nan 8.210 nan 0.000 0.466 301 Y N 4.153 124.596 120.300 0.237 0.000 2.468 301 Y HA 0.728 5.278 4.550 -0.000 0.000 0.342 301 Y C 0.259 176.375 175.900 0.359 0.000 1.021 301 Y CA -1.031 57.248 58.100 0.299 0.000 1.079 301 Y CB 2.204 40.892 38.460 0.380 0.000 1.226 301 Y HN 0.774 nan 8.280 nan 0.000 0.460 302 A N 2.651 125.761 122.820 0.483 0.000 2.276 302 A HA 0.507 4.827 4.320 -0.000 0.000 0.316 302 A C -1.864 176.027 177.584 0.511 0.000 1.229 302 A CA -0.525 51.829 52.037 0.529 0.000 0.851 302 A CB 0.005 19.288 19.000 0.471 0.000 1.165 302 A HN 0.686 nan 8.150 nan 0.000 0.513 303 Y N 3.547 124.075 120.300 0.380 0.000 2.335 303 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 303 Y C -0.174 175.872 175.900 0.243 0.000 0.987 303 Y CA -0.479 57.793 58.100 0.287 0.000 1.140 303 Y CB 1.361 40.009 38.460 0.313 0.000 1.173 303 Y HN 0.851 nan 8.280 nan 0.000 0.486 304 V N 3.484 123.223 119.914 -0.291 0.000 3.114 304 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 304 V C -1.101 174.858 176.094 -0.225 0.000 1.168 304 V CA -1.217 60.995 62.300 -0.148 0.000 1.015 304 V CB 1.983 33.632 31.823 -0.290 0.000 1.050 304 V HN 0.825 nan 8.190 nan 0.000 0.433 305 N N 1.665 120.332 118.700 -0.055 0.000 2.411 305 N HA 0.143 4.883 4.740 -0.000 0.000 0.259 305 N C 0.344 175.763 175.510 -0.153 0.000 1.103 305 N CA 0.108 53.093 53.050 -0.108 0.000 0.954 305 N CB 0.362 38.818 38.487 -0.051 0.000 1.085 305 N HN 0.964 nan 8.380 nan 0.000 0.485 306 H N 3.125 122.084 119.070 -0.185 0.000 2.607 306 H HA 0.043 4.599 4.556 0.000 0.000 0.288 306 H C -0.301 174.970 175.328 -0.095 0.000 1.058 306 H CA 0.029 55.984 56.048 -0.156 0.000 1.178 306 H CB -0.109 29.544 29.762 -0.181 0.000 1.340 306 H HN 0.533 nan 8.280 nan 0.000 0.591 307 N N 1.444 120.149 118.700 0.007 0.000 2.402 307 N HA -0.026 4.714 4.740 -0.000 0.000 0.252 307 N C 1.092 176.551 175.510 -0.084 0.000 1.118 307 N CA -0.115 52.932 53.050 -0.005 0.000 0.945 307 N CB 0.490 38.973 38.487 -0.006 0.000 1.147 307 N HN 0.349 nan 8.380 nan 0.000 0.495 308 L N 4.067 125.249 121.223 -0.068 0.000 2.291 308 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 308 L C 1.973 178.856 176.870 0.023 0.000 1.120 308 L CA 0.670 55.482 54.840 -0.048 0.000 0.799 308 L CB -0.097 41.970 42.059 0.013 0.000 0.925 308 L HN 0.582 nan 8.230 nan 0.000 0.446 309 I N -0.177 120.391 120.570 -0.004 0.000 2.179 309 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 309 I C 2.406 178.485 176.117 -0.063 0.000 1.088 309 I CA 1.393 62.687 61.300 -0.010 0.000 1.357 309 I CB -0.361 37.631 38.000 -0.013 0.000 1.051 309 I HN 0.254 nan 8.210 nan 0.000 0.409 310 E N 1.182 121.324 120.200 -0.097 0.000 2.058 310 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 310 E C 2.375 178.825 176.600 -0.250 0.000 0.997 310 E CA 1.391 57.698 56.400 -0.154 0.000 0.801 310 E CB -0.257 29.360 29.700 -0.138 0.000 0.746 310 E HN 0.533 nan 8.360 nan 0.000 0.450 311 A N 0.616 123.239 122.820 -0.329 0.000 1.865 311 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 311 A C 1.824 179.027 177.584 -0.634 0.000 1.191 311 A CA 1.471 53.145 52.037 -0.606 0.000 0.623 311 A CB -0.617 17.849 19.000 -0.891 0.000 0.826 311 A HN 0.243 nan 8.150 nan 0.000 0.444 312 F N -1.589 118.289 119.950 -0.121 0.000 2.717 312 F HA 0.171 4.698 4.527 -0.000 0.000 0.295 312 F C 2.326 178.077 175.800 -0.082 0.000 1.117 312 F CA 0.306 58.252 58.000 -0.089 0.000 1.361 312 F CB 0.472 39.425 39.000 -0.077 0.000 1.112 312 F HN 0.116 nan 8.300 nan 0.000 0.594 313 E N -0.287 119.937 120.200 0.038 0.000 2.244 313 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 313 E C 1.692 178.247 176.600 -0.075 0.000 0.939 313 E CA 0.599 56.994 56.400 -0.009 0.000 0.884 313 E CB 0.228 29.920 29.700 -0.013 0.000 0.850 313 E HN 0.256 nan 8.360 nan 0.000 0.481 314 L N -0.892 120.257 121.223 -0.123 0.000 2.556 314 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 314 L C 1.442 178.203 176.870 -0.182 0.000 1.089 314 L CA 1.060 55.798 54.840 -0.170 0.000 0.864 314 L CB 0.498 42.458 42.059 -0.166 0.000 1.067 314 L HN 0.272 nan 8.230 nan 0.000 0.477 315 G N -1.256 107.415 108.800 -0.216 0.000 2.227 315 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.168 315 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.168 315 G C 0.616 175.239 174.900 -0.461 0.000 1.006 315 G CA -0.108 44.843 45.100 -0.248 0.000 0.684 315 G HN 0.426 nan 8.290 nan 0.000 0.489 316 A N 0.320 122.783 122.820 -0.594 0.000 3.091 316 A HA 0.845 5.165 4.320 -0.000 0.000 0.264 316 A C 0.662 177.762 177.584 -0.807 0.000 1.673 316 A CA 1.131 52.536 52.037 -1.053 0.000 1.362 316 A CB -0.679 17.855 19.000 -0.776 0.000 1.137 316 A HN 2.019 nan 8.150 nan 0.000 0.617 317 A N 0.486 122.974 122.820 -0.552 0.000 2.437 317 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 317 A C -0.210 177.405 177.584 0.052 0.000 1.038 317 A CA 0.201 52.149 52.037 -0.148 0.000 0.708 317 A CB 0.982 19.778 19.000 -0.339 0.000 1.251 317 A HN 1.660 nan 8.150 nan 0.000 0.409 318 A N 1.817 124.801 122.820 0.273 0.000 2.386 318 A HA 0.901 5.221 4.320 -0.000 0.000 0.308 318 A C -0.602 177.068 177.584 0.143 0.000 1.128 318 A CA -0.559 51.541 52.037 0.104 0.000 0.789 318 A CB 0.886 19.976 19.000 0.150 0.000 1.325 318 A HN 0.970 nan 8.150 nan 0.000 0.437 319 H N -1.209 117.911 119.070 0.084 0.000 2.621 319 H HA 0.603 5.159 4.556 -0.000 0.000 0.360 319 H C -1.682 173.644 175.328 -0.004 0.000 1.163 319 H CA -0.457 55.677 56.048 0.144 0.000 1.194 319 H CB 1.928 31.762 29.762 0.120 0.000 1.649 319 H HN 0.518 nan 8.280 nan 0.000 0.532 320 F N 1.180 121.281 119.950 0.251 0.000 2.495 320 F HA 0.350 4.877 4.527 0.000 0.000 0.327 320 F C -0.166 175.708 175.800 0.123 0.000 1.103 320 F CA -0.836 57.218 58.000 0.089 0.000 0.949 320 F CB 1.608 40.623 39.000 0.024 0.000 1.142 320 F HN 0.244 nan 8.300 nan 0.000 0.457 321 K N 3.110 123.626 120.400 0.192 0.000 2.240 321 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 321 K C -1.323 175.335 176.600 0.096 0.000 1.018 321 K CA -0.642 55.739 56.287 0.156 0.000 0.874 321 K CB 1.906 34.465 32.500 0.098 0.000 1.098 321 K HN 0.292 nan 8.250 nan 0.000 0.458 322 V N 2.649 122.631 119.914 0.114 0.000 2.487 322 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 322 V C 0.185 176.330 176.094 0.084 0.000 1.028 322 V CA -0.953 61.352 62.300 0.009 0.000 0.860 322 V CB 1.571 33.349 31.823 -0.074 0.000 0.991 322 V HN 0.929 nan 8.190 nan 0.000 0.427 323 T N 1.305 115.887 114.554 0.047 0.000 2.899 323 T HA 0.891 5.241 4.350 -0.000 0.000 0.284 323 T C 0.332 175.081 174.700 0.082 0.000 1.004 323 T CA 0.220 62.362 62.100 0.070 0.000 1.043 323 T CB 1.724 70.623 68.868 0.051 0.000 1.013 323 T HN 1.814 nan 8.240 nan 0.000 0.518 324 G N 0.833 109.690 108.800 0.095 0.000 2.334 324 G HA2 0.182 4.142 3.960 -0.000 0.000 0.315 324 G HA3 0.182 4.142 3.960 -0.000 0.000 0.315 324 G C -1.673 173.304 174.900 0.129 0.000 1.284 324 G CA -1.054 44.105 45.100 0.098 0.000 0.985 324 G HN 0.882 nan 8.290 nan 0.000 0.504 325 E N -0.019 120.253 120.200 0.121 0.000 2.197 325 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 325 E C -0.154 176.558 176.600 0.187 0.000 0.995 325 E CA -0.739 55.749 56.400 0.147 0.000 0.808 325 E CB 1.829 31.590 29.700 0.102 0.000 1.093 325 E HN 0.528 nan 8.360 nan 0.000 0.394 326 W N 4.307 125.643 121.300 0.061 0.000 2.251 326 W HA 0.041 4.701 4.660 -0.000 0.000 0.327 326 W C -0.421 176.134 176.519 0.059 0.000 1.361 326 W CA -0.029 57.355 57.345 0.065 0.000 1.234 326 W CB 0.648 30.140 29.460 0.052 0.000 1.212 326 W HN 0.457 nan 8.180 nan 0.000 0.557 327 N N 4.926 123.238 118.700 -0.647 0.000 2.500 327 N HA -0.004 4.736 4.740 -0.000 0.000 0.236 327 N C 0.469 175.662 175.510 -0.529 0.000 1.022 327 N CA 0.069 52.855 53.050 -0.440 0.000 0.935 327 N CB 0.482 38.766 38.487 -0.338 0.000 1.147 327 N HN 0.406 nan 8.380 nan 0.000 0.512 328 D N 1.655 121.995 120.400 -0.100 0.000 2.269 328 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 328 D C 0.789 177.114 176.300 0.041 0.000 0.963 328 D CA 0.716 54.786 54.000 0.116 0.000 0.864 328 D CB 0.420 41.352 40.800 0.220 0.000 0.936 328 D HN 0.609 nan 8.370 nan 0.000 0.505 329 D N 0.675 121.064 120.400 -0.018 0.000 2.097 329 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 329 D C 2.314 178.594 176.300 -0.033 0.000 0.989 329 D CA 0.655 54.645 54.000 -0.016 0.000 0.827 329 D CB -0.108 40.678 40.800 -0.023 0.000 0.966 329 D HN 0.154 nan 8.370 nan 0.000 0.456 330 L N -1.105 120.061 121.223 -0.096 0.000 2.056 330 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 330 L C 1.308 178.146 176.870 -0.053 0.000 1.078 330 L CA 0.566 55.350 54.840 -0.093 0.000 0.749 330 L CB -0.075 41.891 42.059 -0.155 0.000 0.901 330 L HN 0.172 nan 8.230 nan 0.000 0.433 331 M N -1.476 118.086 119.600 -0.063 0.000 2.414 331 M HA 0.334 4.814 4.480 -0.000 0.000 0.287 331 M C -1.515 175.004 176.300 0.365 0.000 1.181 331 M CA -0.179 55.201 55.300 0.133 0.000 0.933 331 M CB 2.491 35.205 32.600 0.191 0.000 1.732 331 M HN -0.236 nan 8.290 nan 0.000 0.486 332 T N 1.360 116.102 114.554 0.312 0.000 2.982 332 T HA 0.347 4.697 4.350 -0.000 0.000 0.321 332 T C -1.544 173.255 174.700 0.166 0.000 1.229 332 T CA -0.352 61.932 62.100 0.307 0.000 1.044 332 T CB 1.835 70.842 68.868 0.232 0.000 1.184 332 T HN 0.672 nan 8.240 nan 0.000 0.477 333 S N 3.373 119.132 115.700 0.099 0.000 2.494 333 S HA 0.267 4.737 4.470 -0.000 0.000 0.312 333 S C 1.576 176.197 174.600 0.036 0.000 1.121 333 S CA -0.628 57.596 58.200 0.041 0.000 1.068 333 S CB -0.300 62.891 63.200 -0.015 0.000 1.141 333 S HN 0.550 nan 8.310 nan 0.000 0.527 334 V N 5.054 124.993 119.914 0.042 0.000 2.332 334 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 334 V C 0.796 176.901 176.094 0.019 0.000 1.055 334 V CA 1.334 63.654 62.300 0.033 0.000 1.038 334 V CB -0.527 31.316 31.823 0.033 0.000 0.651 334 V HN 0.738 nan 8.190 nan 0.000 0.450 335 L N -0.119 121.112 121.223 0.013 0.000 2.441 335 L HA 0.770 5.110 4.340 -0.000 0.000 0.270 335 L C -0.121 176.747 176.870 -0.003 0.000 0.973 335 L CA -0.397 54.446 54.840 0.004 0.000 0.842 335 L CB 1.132 43.194 42.059 0.005 0.000 1.239 335 L HN 0.042 nan 8.230 nan 0.000 0.406 336 A N 5.547 128.360 122.820 -0.011 0.000 2.425 336 A HA 0.612 4.932 4.320 -0.000 0.000 0.242 336 A C -2.236 175.337 177.584 -0.018 0.000 1.077 336 A CA -1.009 51.015 52.037 -0.021 0.000 0.781 336 A CB -0.712 18.270 19.000 -0.030 0.000 1.020 336 A HN 0.670 nan 8.150 nan 0.000 0.494 337 P HA 0.062 nan 4.420 nan 0.000 0.255 337 P C -0.481 176.809 177.300 -0.017 0.000 1.161 337 P CA 1.016 64.105 63.100 -0.019 0.000 0.768 337 P CB 0.110 31.796 31.700 -0.024 0.000 0.746 338 S N 1.461 117.154 115.700 -0.013 0.000 2.547 338 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 338 S C 0.180 174.774 174.600 -0.009 0.000 1.150 338 S CA -0.775 57.418 58.200 -0.011 0.000 0.850 338 S CB 1.229 64.423 63.200 -0.010 0.000 1.118 338 S HN 0.475 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925