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 3gfb_1_D DATA FIRST_RESID 3 DATA SEQUENCE EKMQAIMKTK PAYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIMGHEVAGE VVEVGPGVED LQVGDYISVE THIVcGKCYA DATA SEQUENCE cKHNRYHVcQ NTKIFGVDMD GVFAHYAIVP AKNAWKNPKD MPPEYAALQE DATA SEQUENCE PLGNAVDTVL AGPIAGRSTL ITGAGPLGLL GIAVAKASGA YPVIVSEPSE DATA SEQUENCE FRRKLAKKVG ADYVVNPFEE DPVKFVMDIT DGAGVEVFLE FSGAPKALEQ DATA SEQUENCE GLKAVTPGGR VSLLGLFPRE VTIDFNNLII FKALEVHGIT GRHLWETWYT DATA SEQUENCE VSSLIQSGKL NLDPIITHKY KGFDKFEEAF ELMRAGKTGK VVFFPHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.010 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 4 K N 1.596 122.015 120.400 0.032 0.000 2.395 4 K HA 0.758 5.077 4.320 -0.002 0.000 0.245 4 K C -0.398 176.283 176.600 0.134 0.000 1.017 4 K CA -0.769 55.559 56.287 0.068 0.000 0.852 4 K CB 1.900 34.432 32.500 0.055 0.000 1.311 4 K HN 0.771 nan 8.250 nan 0.000 0.452 5 M N -1.353 118.351 119.600 0.174 0.000 2.643 5 M HA 0.396 4.875 4.480 -0.002 0.000 0.276 5 M C -1.180 175.269 176.300 0.249 0.000 1.200 5 M CA -0.935 54.547 55.300 0.303 0.000 0.863 5 M CB 1.784 34.653 32.600 0.449 0.000 1.711 5 M HN 0.209 nan 8.290 nan 0.000 0.492 6 Q N 0.950 120.965 119.800 0.358 0.000 2.327 6 Q HA 0.742 5.081 4.340 -0.002 0.000 0.254 6 Q C -0.738 175.228 176.000 -0.056 0.000 0.952 6 Q CA -0.274 55.617 55.803 0.147 0.000 0.884 6 Q CB 1.571 30.431 28.738 0.202 0.000 1.224 6 Q HN 0.743 nan 8.270 nan 0.000 0.422 7 A N 2.634 125.341 122.820 -0.189 0.000 2.449 7 A HA 0.567 4.885 4.320 -0.002 0.000 0.302 7 A C -0.883 176.409 177.584 -0.487 0.000 1.048 7 A CA -0.768 51.071 52.037 -0.330 0.000 0.708 7 A CB 1.021 19.918 19.000 -0.171 0.000 1.274 7 A HN 0.730 nan 8.150 nan 0.000 0.410 8 I N 2.058 122.228 120.570 -0.666 0.000 2.396 8 I HA 0.342 4.511 4.170 -0.002 0.000 0.289 8 I C 0.082 176.003 176.117 -0.326 0.000 1.056 8 I CA 0.457 61.368 61.300 -0.648 0.000 1.365 8 I CB 0.808 38.409 38.000 -0.665 0.000 1.407 8 I HN 0.710 nan 8.210 nan 0.000 0.509 9 M N 6.382 125.800 119.600 -0.303 0.000 2.386 9 M HA 0.344 4.823 4.480 -0.002 0.000 0.293 9 M C -0.889 175.318 176.300 -0.156 0.000 1.120 9 M CA -0.920 54.270 55.300 -0.184 0.000 0.909 9 M CB 2.054 34.554 32.600 -0.167 0.000 1.661 9 M HN 0.267 nan 8.290 nan 0.000 0.452 10 K N 1.937 122.263 120.400 -0.124 0.000 2.250 10 K HA 0.262 4.581 4.320 -0.002 0.000 0.285 10 K C 0.653 177.149 176.600 -0.174 0.000 1.097 10 K CA 0.149 56.341 56.287 -0.159 0.000 0.913 10 K CB 0.474 32.904 32.500 -0.116 0.000 1.179 10 K HN 0.742 nan 8.250 nan 0.000 0.462 11 T N 0.703 115.143 114.554 -0.190 0.000 3.004 11 T HA 0.173 4.522 4.350 -0.002 0.000 0.243 11 T C 0.168 174.754 174.700 -0.191 0.000 1.020 11 T CA 0.327 62.332 62.100 -0.158 0.000 1.145 11 T CB 0.060 68.856 68.868 -0.121 0.000 0.876 11 T HN 0.375 nan 8.240 nan 0.000 0.449 12 K N 1.630 121.873 120.400 -0.262 0.000 2.340 12 K HA 0.529 4.847 4.320 -0.002 0.000 0.244 12 K C -3.143 173.121 176.600 -0.560 0.000 0.973 12 K CA -2.581 53.525 56.287 -0.301 0.000 0.828 12 K CB 1.749 34.114 32.500 -0.226 0.000 1.226 12 K HN -0.103 nan 8.250 nan 0.000 0.437 13 P HA 0.183 nan 4.420 nan 0.000 0.252 13 P C -1.496 175.213 177.300 -0.986 0.000 1.727 13 P CA 0.026 62.489 63.100 -1.061 0.000 1.134 13 P CB 0.458 32.048 31.700 -0.183 0.000 1.876 14 A N 2.108 124.277 122.820 -1.085 0.000 2.581 14 A HA 0.468 4.786 4.320 -0.002 0.000 0.290 14 A C -1.378 176.019 177.584 -0.313 0.000 1.119 14 A CA -0.762 50.995 52.037 -0.468 0.000 0.670 14 A CB 0.297 19.175 19.000 -0.202 0.000 1.280 14 A HN 0.221 nan 8.150 nan 0.000 0.425 15 Y N 0.976 121.182 120.300 -0.157 0.000 2.788 15 Y HA 0.333 4.882 4.550 -0.003 0.000 0.341 15 Y C 1.057 176.710 175.900 -0.413 0.000 1.258 15 Y CA 2.232 60.209 58.100 -0.205 0.000 1.503 15 Y CB 0.201 38.586 38.460 -0.126 0.000 1.325 15 Y HN 2.297 nan 8.280 nan 0.000 0.614 16 G N 1.989 110.060 108.800 -1.214 0.000 2.655 16 G HA2 0.397 4.356 3.960 -0.002 0.000 0.680 16 G HA3 0.397 4.356 3.960 -0.002 0.000 0.680 16 G C -1.626 172.852 174.900 -0.703 0.000 1.302 16 G CA -0.511 43.868 45.100 -1.202 0.000 0.872 16 G HN 1.529 nan 8.290 nan 0.000 0.540 17 A N -0.480 122.219 122.820 -0.202 0.000 2.556 17 A HA 0.872 5.191 4.320 -0.002 0.000 0.294 17 A C -0.558 177.099 177.584 0.121 0.000 1.091 17 A CA -0.193 51.850 52.037 0.011 0.000 0.704 17 A CB 1.614 20.698 19.000 0.139 0.000 1.300 17 A HN 0.912 nan 8.150 nan 0.000 0.406 18 E N 0.649 120.809 120.200 -0.068 0.000 2.176 18 E HA 0.377 4.725 4.350 -0.002 0.000 0.267 18 E C -1.225 175.208 176.600 -0.279 0.000 0.893 18 E CA -0.999 55.375 56.400 -0.043 0.000 0.761 18 E CB 2.227 31.911 29.700 -0.027 0.000 1.133 18 E HN 0.472 nan 8.360 nan 0.000 0.409 19 L N 4.761 125.795 121.223 -0.314 0.000 2.698 19 L HA 0.007 4.345 4.340 -0.002 0.000 0.272 19 L C -0.409 176.388 176.870 -0.122 0.000 1.154 19 L CA 0.424 55.087 54.840 -0.295 0.000 0.964 19 L CB -0.132 41.874 42.059 -0.088 0.000 1.272 19 L HN 0.386 nan 8.230 nan 0.000 0.483 20 V N 2.377 122.209 119.914 -0.137 0.000 3.103 20 V HA 0.630 4.749 4.120 -0.002 0.000 0.318 20 V C -0.237 175.841 176.094 -0.028 0.000 1.114 20 V CA -0.925 61.336 62.300 -0.065 0.000 1.020 20 V CB 1.857 33.637 31.823 -0.072 0.000 1.085 20 V HN 0.740 nan 8.190 nan 0.000 0.446 21 E N 0.936 121.137 120.200 0.002 0.000 2.175 21 E HA 0.652 5.001 4.350 -0.002 0.000 0.278 21 E C -1.111 175.502 176.600 0.022 0.000 0.969 21 E CA -0.534 55.884 56.400 0.030 0.000 0.796 21 E CB 1.868 31.592 29.700 0.039 0.000 1.104 21 E HN 1.000 nan 8.360 nan 0.000 0.395 22 V N 0.444 120.382 119.914 0.040 0.000 3.188 22 V HA 0.410 4.529 4.120 -0.002 0.000 0.305 22 V C -0.638 175.487 176.094 0.052 0.000 1.232 22 V CA -1.278 61.041 62.300 0.031 0.000 1.043 22 V CB 1.744 33.574 31.823 0.013 0.000 1.068 22 V HN 0.509 nan 8.190 nan 0.000 0.439 23 D N 1.180 121.602 120.400 0.038 0.000 2.423 23 D HA 0.374 5.012 4.640 -0.002 0.000 0.238 23 D C 0.031 176.366 176.300 0.058 0.000 1.142 23 D CA 0.174 54.197 54.000 0.039 0.000 0.884 23 D CB 1.412 42.225 40.800 0.023 0.000 1.199 23 D HN 0.573 nan 8.370 nan 0.000 0.438 24 V N 4.470 124.416 119.914 0.053 0.000 2.455 24 V HA 0.207 4.326 4.120 -0.002 0.000 0.273 24 V C -1.657 174.460 176.094 0.038 0.000 1.045 24 V CA -1.174 61.162 62.300 0.059 0.000 0.976 24 V CB 0.702 32.515 31.823 -0.017 0.000 0.993 24 V HN 0.513 nan 8.190 nan 0.000 0.475 25 P HA 0.297 nan 4.420 nan 0.000 0.274 25 P C -0.761 176.564 177.300 0.040 0.000 1.231 25 P CA -0.554 62.575 63.100 0.048 0.000 0.790 25 P CB 1.068 32.806 31.700 0.062 0.000 0.951 26 K N 2.469 122.887 120.400 0.030 0.000 2.156 26 K HA 0.355 4.673 4.320 -0.002 0.000 0.271 26 K C -2.087 174.536 176.600 0.038 0.000 0.995 26 K CA -1.979 54.323 56.287 0.026 0.000 0.890 26 K CB 0.537 33.047 32.500 0.016 0.000 1.073 26 K HN 0.375 nan 8.250 nan 0.000 0.454 27 P HA -0.006 nan 4.420 nan 0.000 0.264 27 P C -0.088 177.235 177.300 0.038 0.000 1.229 27 P CA -0.074 63.055 63.100 0.048 0.000 0.780 27 P CB 0.610 32.339 31.700 0.047 0.000 0.808 28 G N 5.165 113.989 108.800 0.041 0.000 2.553 28 G HA2 0.371 4.329 3.960 -0.002 0.000 0.278 28 G HA3 0.371 4.329 3.960 -0.002 0.000 0.278 28 G C -2.605 172.316 174.900 0.035 0.000 1.349 28 G CA -1.394 43.727 45.100 0.035 0.000 1.037 28 G HN 0.281 nan 8.290 nan 0.000 0.508 29 P HA 0.221 nan 4.420 nan 0.000 0.271 29 P C 0.815 178.137 177.300 0.035 0.000 1.218 29 P CA 1.187 64.304 63.100 0.029 0.000 0.780 29 P CB 0.934 32.649 31.700 0.025 0.000 0.901 30 G N 0.755 109.574 108.800 0.031 0.000 2.180 30 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.263 30 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.263 30 G C -0.036 174.892 174.900 0.046 0.000 0.989 30 G CA 0.194 45.315 45.100 0.035 0.000 0.692 30 G HN 0.590 nan 8.290 nan 0.000 0.526 31 E N -1.203 119.026 120.200 0.050 0.000 2.281 31 E HA 0.700 5.048 4.350 -0.002 0.000 0.262 31 E C 0.007 176.642 176.600 0.058 0.000 0.933 31 E CA -0.535 55.905 56.400 0.066 0.000 0.809 31 E CB 2.718 32.465 29.700 0.078 0.000 1.242 31 E HN 0.717 nan 8.360 nan 0.000 0.418 32 V N -0.782 119.176 119.914 0.073 0.000 3.040 32 V HA 0.634 4.753 4.120 -0.002 0.000 0.312 32 V C -1.353 174.803 176.094 0.103 0.000 1.115 32 V CA -1.073 61.270 62.300 0.071 0.000 0.998 32 V CB 1.741 33.597 31.823 0.054 0.000 1.042 32 V HN 0.508 nan 8.190 nan 0.000 0.433 33 L N 4.315 125.601 121.223 0.105 0.000 2.317 33 L HA 0.829 5.168 4.340 -0.002 0.000 0.281 33 L C -0.425 176.550 176.870 0.176 0.000 1.024 33 L CA -0.276 54.650 54.840 0.144 0.000 0.810 33 L CB 1.268 43.395 42.059 0.112 0.000 1.240 33 L HN 0.871 nan 8.230 nan 0.000 0.427 34 I N 1.149 121.860 120.570 0.234 0.000 2.646 34 I HA 0.571 4.740 4.170 -0.002 0.000 0.299 34 I C -0.716 175.589 176.117 0.313 0.000 1.036 34 I CA -0.991 60.448 61.300 0.232 0.000 1.074 34 I CB 1.749 39.862 38.000 0.189 0.000 1.258 34 I HN 0.659 nan 8.210 nan 0.000 0.430 35 K N 4.478 125.024 120.400 0.244 0.000 2.258 35 K HA 0.479 4.798 4.320 -0.002 0.000 0.284 35 K C -1.227 175.408 176.600 0.059 0.000 1.051 35 K CA -0.510 55.804 56.287 0.045 0.000 0.923 35 K CB 1.384 33.878 32.500 -0.010 0.000 1.046 35 K HN 0.634 nan 8.250 nan 0.000 0.474 36 V N 7.453 127.427 119.914 0.101 0.000 2.408 36 V HA 0.069 4.188 4.120 -0.002 0.000 0.267 36 V C 1.070 177.310 176.094 0.243 0.000 1.047 36 V CA -0.220 62.196 62.300 0.194 0.000 0.937 36 V CB 0.851 32.804 31.823 0.217 0.000 0.999 36 V HN 0.862 nan 8.190 nan 0.000 0.472 37 L N 4.064 125.417 121.223 0.216 0.000 2.221 37 L HA 0.467 4.805 4.340 -0.002 0.000 0.202 37 L C 0.966 177.983 176.870 0.245 0.000 1.074 37 L CA 0.850 55.827 54.840 0.229 0.000 0.795 37 L CB 0.011 42.183 42.059 0.188 0.000 0.960 37 L HN 0.709 nan 8.230 nan 0.000 0.458 38 A N -1.005 121.919 122.820 0.173 0.000 2.549 38 A HA 0.669 4.988 4.320 -0.002 0.000 0.297 38 A C -0.839 176.788 177.584 0.073 0.000 1.061 38 A CA -0.267 51.759 52.037 -0.019 0.000 0.690 38 A CB 1.974 20.881 19.000 -0.154 0.000 1.287 38 A HN -0.100 nan 8.150 nan 0.000 0.402 39 T N 0.116 114.702 114.554 0.053 0.000 3.041 39 T HA 0.635 4.983 4.350 -0.002 0.000 0.321 39 T C -1.153 173.671 174.700 0.208 0.000 1.184 39 T CA -0.094 62.152 62.100 0.244 0.000 1.050 39 T CB 1.360 70.513 68.868 0.476 0.000 1.159 39 T HN 1.231 nan 8.240 nan 0.000 0.469 40 S N 3.386 119.221 115.700 0.225 0.000 2.532 40 S HA 0.748 5.217 4.470 -0.002 0.000 0.301 40 S C -0.433 174.261 174.600 0.157 0.000 1.083 40 S CA -0.839 57.400 58.200 0.066 0.000 1.025 40 S CB 0.574 63.780 63.200 0.011 0.000 1.056 40 S HN 0.641 nan 8.310 nan 0.000 0.494 41 I N 2.997 123.548 120.570 -0.032 0.000 2.312 41 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 41 I C 0.468 176.560 176.117 -0.041 0.000 1.031 41 I CA -0.570 60.725 61.300 -0.008 0.000 1.293 41 I CB 0.614 38.417 38.000 -0.328 0.000 1.403 41 I HN 0.471 nan 8.210 nan 0.000 0.484 42 C N 4.908 124.208 119.300 0.000 0.000 2.520 42 C HA 0.399 4.858 4.460 -0.002 0.000 0.376 42 C C 2.029 177.023 174.990 0.007 0.000 1.268 42 C CA 0.081 59.115 59.018 0.027 0.000 2.414 42 C CB 0.840 28.628 27.740 0.079 0.000 2.521 42 C HN 1.042 nan 8.230 nan 0.000 0.618 43 G N 2.168 110.942 108.800 -0.043 0.000 2.440 43 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 43 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 43 G C 1.440 176.162 174.900 -0.296 0.000 1.154 43 G CA 1.718 46.700 45.100 -0.197 0.000 0.767 43 G HN 0.794 nan 8.290 nan 0.000 0.552 44 T N 1.240 115.764 114.554 -0.050 0.000 2.708 44 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 44 T C 2.022 176.864 174.700 0.237 0.000 1.037 44 T CA 1.445 63.588 62.100 0.073 0.000 1.146 44 T CB -0.324 68.636 68.868 0.153 0.000 0.865 44 T HN 0.297 nan 8.240 nan 0.000 0.435 45 D N 1.317 121.862 120.400 0.241 0.000 2.116 45 D HA -0.102 4.537 4.640 -0.002 0.000 0.193 45 D C 2.068 178.623 176.300 0.425 0.000 0.998 45 D CA 0.836 55.028 54.000 0.319 0.000 0.836 45 D CB -0.527 40.464 40.800 0.319 0.000 0.951 45 D HN 0.194 nan 8.370 nan 0.000 0.449 46 L N 0.722 122.134 121.223 0.315 0.000 2.187 46 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 46 L C 1.967 179.035 176.870 0.330 0.000 1.100 46 L CA 1.734 56.775 54.840 0.336 0.000 0.765 46 L CB -0.572 41.587 42.059 0.166 0.000 0.904 46 L HN 0.133 nan 8.230 nan 0.000 0.437 47 H N -1.545 117.713 119.070 0.314 0.000 2.372 47 H HA -0.000 4.555 4.556 -0.002 0.000 0.301 47 H C 2.261 177.805 175.328 0.359 0.000 1.065 47 H CA 1.249 57.483 56.048 0.309 0.000 1.364 47 H CB 0.115 30.044 29.762 0.278 0.000 1.406 47 H HN 0.294 nan 8.280 nan 0.000 0.521 48 I N 0.228 121.119 120.570 0.535 0.000 2.163 48 I HA -0.341 3.827 4.170 -0.002 0.000 0.243 48 I C 2.250 178.618 176.117 0.418 0.000 1.085 48 I CA 1.373 62.966 61.300 0.488 0.000 1.347 48 I CB -0.327 37.933 38.000 0.433 0.000 1.044 48 I HN 0.275 nan 8.210 nan 0.000 0.408 49 Y N 1.820 122.181 120.300 0.102 0.000 2.097 49 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 49 Y C 2.510 178.247 175.900 -0.271 0.000 1.152 49 Y CA 1.949 59.907 58.100 -0.238 0.000 1.136 49 Y CB -0.285 37.818 38.460 -0.595 0.000 0.975 49 Y HN 0.151 nan 8.280 nan 0.000 0.498 50 E N -1.330 118.918 120.200 0.080 0.000 2.150 50 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 50 E C -0.005 176.828 176.600 0.388 0.000 0.985 50 E CA 0.928 57.432 56.400 0.173 0.000 0.814 50 E CB -0.184 29.765 29.700 0.415 0.000 0.752 50 E HN 0.582 nan 8.360 nan 0.000 0.466 51 W N 2.249 123.612 121.300 0.105 0.000 4.658 51 W HA -0.185 4.473 4.660 -0.003 0.000 0.409 51 W C -0.315 176.276 176.519 0.119 0.000 1.600 51 W CA 0.054 57.451 57.345 0.086 0.000 0.847 51 W CB -1.490 27.989 29.460 0.032 0.000 2.805 51 W HN 0.193 nan 8.180 nan 0.000 1.254 52 N N 0.618 119.357 118.700 0.065 0.000 2.381 52 N HA 0.075 4.814 4.740 -0.002 0.000 0.289 52 N C 1.405 176.800 175.510 -0.193 0.000 1.288 52 N CA 1.294 54.337 53.050 -0.012 0.000 0.960 52 N CB -0.240 38.265 38.487 0.031 0.000 1.116 52 N HN 0.318 nan 8.380 nan 0.000 0.557 53 E N -0.826 119.308 120.200 -0.109 0.000 2.028 53 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 53 E C 1.827 178.331 176.600 -0.160 0.000 0.988 53 E CA 0.893 57.213 56.400 -0.133 0.000 0.799 53 E CB -0.959 28.711 29.700 -0.050 0.000 0.755 53 E HN 0.755 nan 8.360 nan 0.000 0.447 54 W N 2.645 123.818 121.300 -0.212 0.000 2.318 54 W HA -0.162 4.497 4.660 -0.002 0.000 0.313 54 W C 2.587 178.970 176.519 -0.227 0.000 1.221 54 W CA 2.792 60.032 57.345 -0.175 0.000 1.266 54 W CB -0.346 29.035 29.460 -0.133 0.000 1.150 54 W HN 0.159 nan 8.180 nan 0.000 0.496 55 A N 0.015 122.624 122.820 -0.353 0.000 1.930 55 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 55 A C 1.883 178.784 177.584 -1.139 0.000 1.175 55 A CA 1.883 53.502 52.037 -0.696 0.000 0.627 55 A CB -0.837 18.002 19.000 -0.269 0.000 0.815 55 A HN 0.579 nan 8.150 nan 0.000 0.443 56 Q N -0.174 118.894 119.800 -1.219 0.000 2.167 56 Q HA -0.129 4.209 4.340 -0.002 0.000 0.202 56 Q C 2.420 178.108 176.000 -0.522 0.000 0.970 56 Q CA 1.650 56.798 55.803 -1.092 0.000 0.855 56 Q CB -0.295 27.984 28.738 -0.765 0.000 0.911 56 Q HN 0.792 nan 8.270 nan 0.000 0.438 57 S N 0.568 115.979 115.700 -0.481 0.000 2.355 57 S HA -0.180 4.288 4.470 -0.002 0.000 0.222 57 S C 1.991 176.354 174.600 -0.395 0.000 1.031 57 S CA 1.171 59.156 58.200 -0.359 0.000 0.993 57 S CB 0.015 63.027 63.200 -0.315 0.000 0.859 57 S HN 0.182 nan 8.310 nan 0.000 0.453 58 R N 1.596 121.713 120.500 -0.639 0.000 2.048 58 R HA 0.307 4.645 4.340 -0.002 0.000 0.224 58 R C 1.085 177.183 176.300 -0.338 0.000 1.163 58 R CA 1.144 56.889 56.100 -0.591 0.000 0.956 58 R CB -0.473 29.144 30.300 -1.138 0.000 0.849 58 R HN 0.670 nan 8.270 nan 0.000 0.435 59 I N 1.486 121.878 120.570 -0.297 0.000 2.441 59 I HA 0.198 4.366 4.170 -0.002 0.000 0.287 59 I C -1.143 175.050 176.117 0.127 0.000 1.049 59 I CA -0.458 60.832 61.300 -0.016 0.000 1.381 59 I CB 1.213 39.274 38.000 0.102 0.000 1.409 59 I HN 0.227 nan 8.210 nan 0.000 0.523 60 K N 6.405 126.845 120.400 0.067 0.000 2.299 60 K HA 0.565 4.884 4.320 -0.002 0.000 0.268 60 K C -2.656 173.962 176.600 0.030 0.000 1.075 60 K CA -1.620 54.705 56.287 0.063 0.000 0.936 60 K CB 0.136 32.647 32.500 0.019 0.000 1.228 60 K HN 0.403 nan 8.250 nan 0.000 0.454 61 P HA 0.001 nan 4.420 nan 0.000 0.266 61 P C -2.276 174.991 177.300 -0.055 0.000 1.193 61 P CA -0.610 62.449 63.100 -0.068 0.000 0.770 61 P CB -0.153 31.453 31.700 -0.157 0.000 0.836 62 P HA 0.390 nan 4.420 nan 0.000 0.290 62 P C -1.230 176.033 177.300 -0.062 0.000 1.275 62 P CA -0.473 62.580 63.100 -0.078 0.000 0.841 62 P CB 1.480 33.133 31.700 -0.079 0.000 1.042 63 Q N 0.726 120.485 119.800 -0.068 0.000 2.435 63 Q HA 0.484 4.823 4.340 -0.002 0.000 0.282 63 Q C -0.940 175.014 176.000 -0.076 0.000 1.020 63 Q CA -0.796 54.970 55.803 -0.062 0.000 0.820 63 Q CB 2.226 30.940 28.738 -0.040 0.000 1.436 63 Q HN 0.384 nan 8.270 nan 0.000 0.395 64 I N 3.185 123.701 120.570 -0.091 0.000 2.471 64 I HA 0.148 4.316 4.170 -0.002 0.000 0.286 64 I C 0.289 176.335 176.117 -0.119 0.000 1.079 64 I CA 0.164 61.398 61.300 -0.109 0.000 1.398 64 I CB 0.585 38.519 38.000 -0.109 0.000 1.403 64 I HN 0.518 nan 8.210 nan 0.000 0.530 65 M N 4.315 123.850 119.600 -0.108 0.000 2.202 65 M HA 0.513 4.992 4.480 -0.002 0.000 0.316 65 M C 0.600 176.519 176.300 -0.636 0.000 1.138 65 M CA 0.144 55.340 55.300 -0.173 0.000 1.151 65 M CB 0.991 33.629 32.600 0.063 0.000 1.422 65 M HN 0.828 nan 8.290 nan 0.000 0.471 66 G N 0.678 108.910 108.800 -0.947 0.000 2.697 66 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.686 66 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.686 66 G C -0.784 173.828 174.900 -0.480 0.000 1.179 66 G CA -0.176 44.063 45.100 -1.436 0.000 0.765 66 G HN 1.115 nan 8.290 nan 0.000 0.649 67 H N -1.683 117.291 119.070 -0.159 0.000 3.412 67 H HA 0.343 4.898 4.556 -0.002 0.000 0.233 67 H C 0.579 175.984 175.328 0.127 0.000 0.953 67 H CA 0.406 56.527 56.048 0.122 0.000 1.049 67 H CB 0.094 29.955 29.762 0.165 0.000 1.406 67 H HN 0.577 nan 8.280 nan 0.000 0.557 68 E N 2.107 122.378 120.200 0.119 0.000 2.166 68 E HA 0.393 4.742 4.350 -0.002 0.000 0.279 68 E C -1.076 175.630 176.600 0.177 0.000 1.095 68 E CA -0.407 56.095 56.400 0.170 0.000 0.888 68 E CB 2.120 31.891 29.700 0.118 0.000 1.041 68 E HN 0.104 nan 8.360 nan 0.000 0.414 69 V N 2.282 122.310 119.914 0.189 0.000 2.808 69 V HA 0.617 4.736 4.120 -0.002 0.000 0.308 69 V C -1.383 174.825 176.094 0.191 0.000 1.099 69 V CA -0.560 61.859 62.300 0.198 0.000 0.920 69 V CB 2.009 33.951 31.823 0.198 0.000 1.014 69 V HN 0.691 nan 8.190 nan 0.000 0.425 70 A N 4.303 127.247 122.820 0.206 0.000 2.285 70 A HA 0.921 5.240 4.320 -0.002 0.000 0.310 70 A C -0.011 177.750 177.584 0.294 0.000 1.266 70 A CA 0.172 52.360 52.037 0.252 0.000 0.832 70 A CB 1.052 20.233 19.000 0.302 0.000 1.163 70 A HN 1.364 nan 8.150 nan 0.000 0.499 71 G N 0.693 109.663 108.800 0.284 0.000 2.533 71 G HA2 0.591 4.549 3.960 -0.002 0.000 0.304 71 G HA3 0.591 4.549 3.960 -0.002 0.000 0.304 71 G C -1.122 173.945 174.900 0.278 0.000 1.263 71 G CA -0.431 44.819 45.100 0.249 0.000 0.964 71 G HN 0.696 nan 8.290 nan 0.000 0.479 72 E N 0.755 121.068 120.200 0.190 0.000 2.171 72 E HA 0.443 4.792 4.350 -0.002 0.000 0.271 72 E C -0.549 176.127 176.600 0.127 0.000 0.916 72 E CA -0.621 55.870 56.400 0.151 0.000 0.774 72 E CB 2.002 31.741 29.700 0.064 0.000 1.128 72 E HN 0.201 nan 8.360 nan 0.000 0.403 73 V N 5.375 125.354 119.914 0.108 0.000 2.529 73 V HA -0.020 4.099 4.120 -0.002 0.000 0.292 73 V C 1.281 177.425 176.094 0.082 0.000 1.028 73 V CA 0.240 62.595 62.300 0.092 0.000 1.074 73 V CB 0.784 32.643 31.823 0.060 0.000 0.958 73 V HN 0.704 nan 8.190 nan 0.000 0.481 74 V N 1.213 121.186 119.914 0.099 0.000 3.523 74 V HA 0.460 4.578 4.120 -0.002 0.000 0.255 74 V C 0.447 176.567 176.094 0.043 0.000 1.226 74 V CA 0.608 62.952 62.300 0.075 0.000 1.092 74 V CB 0.169 32.054 31.823 0.104 0.000 0.817 74 V HN 0.871 nan 8.190 nan 0.000 0.458 75 E N -0.986 119.243 120.200 0.049 0.000 2.388 75 E HA 0.594 4.943 4.350 -0.002 0.000 0.280 75 E C -2.267 174.356 176.600 0.038 0.000 1.019 75 E CA -0.524 55.895 56.400 0.032 0.000 0.806 75 E CB 2.982 32.693 29.700 0.018 0.000 1.246 75 E HN 0.002 nan 8.360 nan 0.000 0.443 76 V N 2.246 122.176 119.914 0.027 0.000 2.577 76 V HA 0.544 4.662 4.120 -0.002 0.000 0.303 76 V C 0.661 176.769 176.094 0.022 0.000 1.042 76 V CA -0.047 62.268 62.300 0.025 0.000 0.872 76 V CB 1.585 33.416 31.823 0.015 0.000 0.998 76 V HN 0.806 nan 8.190 nan 0.000 0.423 77 G N 5.557 114.373 108.800 0.027 0.000 2.750 77 G HA2 0.307 4.266 3.960 -0.002 0.000 0.250 77 G HA3 0.307 4.266 3.960 -0.002 0.000 0.250 77 G C -2.592 172.319 174.900 0.018 0.000 1.230 77 G CA -0.806 44.309 45.100 0.025 0.000 0.883 77 G HN 0.556 nan 8.290 nan 0.000 0.573 78 P HA 0.189 nan 4.420 nan 0.000 0.265 78 P C 0.718 178.026 177.300 0.013 0.000 1.193 78 P CA 1.363 64.471 63.100 0.013 0.000 0.765 78 P CB 0.627 32.336 31.700 0.014 0.000 0.823 79 G N 1.970 110.776 108.800 0.009 0.000 2.386 79 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.295 79 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.295 79 G C -0.140 174.764 174.900 0.007 0.000 0.979 79 G CA -0.242 44.863 45.100 0.008 0.000 1.193 79 G HN 0.472 nan 8.290 nan 0.000 0.508 80 V N 0.495 120.411 119.914 0.004 0.000 2.384 80 V HA 0.436 4.555 4.120 -0.002 0.000 0.287 80 V C 0.682 176.771 176.094 -0.008 0.000 1.020 80 V CA -0.591 61.709 62.300 -0.001 0.000 0.850 80 V CB 1.704 33.529 31.823 0.002 0.000 0.987 80 V HN 0.372 nan 8.190 nan 0.000 0.436 81 E N 2.189 122.380 120.200 -0.015 0.000 2.290 81 E HA -0.023 4.326 4.350 -0.002 0.000 0.197 81 E C 1.534 178.115 176.600 -0.032 0.000 0.948 81 E CA 0.660 57.048 56.400 -0.019 0.000 0.895 81 E CB 0.164 29.854 29.700 -0.017 0.000 0.865 81 E HN 0.916 nan 8.360 nan 0.000 0.486 82 D N 0.059 120.434 120.400 -0.042 0.000 2.289 82 D HA -0.061 4.578 4.640 -0.002 0.000 0.207 82 D C 0.706 176.962 176.300 -0.074 0.000 0.966 82 D CA 0.243 54.203 54.000 -0.066 0.000 0.868 82 D CB 0.451 41.201 40.800 -0.084 0.000 0.943 82 D HN 0.107 nan 8.370 nan 0.000 0.514 83 L N 0.586 121.775 121.223 -0.056 0.000 2.334 83 L HA 0.388 4.727 4.340 -0.002 0.000 0.273 83 L C -0.252 176.601 176.870 -0.028 0.000 1.013 83 L CA -0.826 53.985 54.840 -0.049 0.000 0.816 83 L CB 1.932 43.966 42.059 -0.042 0.000 1.278 83 L HN 0.004 nan 8.230 nan 0.000 0.431 84 Q N 0.887 120.673 119.800 -0.022 0.000 2.501 84 Q HA 0.511 4.849 4.340 -0.002 0.000 0.288 84 Q C -0.917 175.085 176.000 0.003 0.000 1.051 84 Q CA -0.949 54.849 55.803 -0.008 0.000 0.788 84 Q CB 2.019 30.749 28.738 -0.013 0.000 1.469 84 Q HN 0.266 nan 8.270 nan 0.000 0.416 85 V N 1.664 121.584 119.914 0.009 0.000 2.681 85 V HA 0.203 4.322 4.120 -0.002 0.000 0.306 85 V C 1.196 177.299 176.094 0.015 0.000 1.077 85 V CA 2.767 65.077 62.300 0.016 0.000 1.224 85 V CB -0.138 31.692 31.823 0.012 0.000 0.879 85 V HN 1.156 nan 8.190 nan 0.000 0.494 86 G N 4.517 113.332 108.800 0.024 0.000 2.279 86 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.223 86 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.223 86 G C 0.015 174.939 174.900 0.038 0.000 1.015 86 G CA 0.110 45.222 45.100 0.021 0.000 0.621 86 G HN 0.768 nan 8.290 nan 0.000 0.506 87 D N 0.595 121.018 120.400 0.038 0.000 2.487 87 D HA 0.285 4.923 4.640 -0.002 0.000 0.243 87 D C -0.035 176.342 176.300 0.127 0.000 1.154 87 D CA 0.226 54.256 54.000 0.049 0.000 0.876 87 D CB 0.360 41.158 40.800 -0.002 0.000 1.161 87 D HN 0.220 nan 8.370 nan 0.000 0.478 88 Y N 4.611 124.897 120.300 -0.022 0.000 2.383 88 Y HA 0.347 4.895 4.550 -0.002 0.000 0.344 88 Y C -0.138 175.757 175.900 -0.009 0.000 0.986 88 Y CA -1.351 56.751 58.100 0.003 0.000 1.175 88 Y CB -0.112 38.354 38.460 0.009 0.000 1.152 88 Y HN 0.294 nan 8.280 nan 0.000 0.511 89 I N 1.781 122.366 120.570 0.026 0.000 2.785 89 I HA 0.752 4.921 4.170 -0.002 0.000 0.302 89 I C -0.849 175.254 176.117 -0.023 0.000 1.069 89 I CA -0.739 60.512 61.300 -0.081 0.000 1.045 89 I CB 2.410 40.384 38.000 -0.043 0.000 1.236 89 I HN 0.356 nan 8.210 nan 0.000 0.429 90 S N 2.473 118.200 115.700 0.045 0.000 2.681 90 S HA 0.762 5.231 4.470 -0.002 0.000 0.299 90 S C -0.572 174.049 174.600 0.036 0.000 1.113 90 S CA -0.595 57.695 58.200 0.150 0.000 1.013 90 S CB 2.164 65.588 63.200 0.372 0.000 1.076 90 S HN 0.482 nan 8.310 nan 0.000 0.534 91 V N 2.106 122.042 119.914 0.037 0.000 2.495 91 V HA 0.447 4.566 4.120 -0.002 0.000 0.298 91 V C -0.339 175.721 176.094 -0.056 0.000 1.031 91 V CA -0.815 61.411 62.300 -0.123 0.000 0.871 91 V CB 1.667 33.314 31.823 -0.294 0.000 0.988 91 V HN 0.817 nan 8.190 nan 0.000 0.432 92 E N 2.724 122.837 120.200 -0.145 0.000 2.152 92 E HA 0.232 4.581 4.350 -0.002 0.000 0.285 92 E C 1.175 177.724 176.600 -0.085 0.000 1.043 92 E CA 0.214 56.603 56.400 -0.019 0.000 0.839 92 E CB 1.429 31.006 29.700 -0.204 0.000 1.069 92 E HN 0.847 nan 8.360 nan 0.000 0.399 93 T N 1.062 115.569 114.554 -0.078 0.000 2.951 93 T HA -0.086 4.262 4.350 -0.002 0.000 0.268 93 T C 0.397 175.174 174.700 0.129 0.000 1.073 93 T CA 0.660 62.751 62.100 -0.015 0.000 1.134 93 T CB -0.529 68.335 68.868 -0.006 0.000 0.884 93 T HN 0.585 nan 8.240 nan 0.000 0.479 94 H N 1.238 120.322 119.070 0.025 0.000 3.160 94 H HA 0.322 4.877 4.556 -0.002 0.000 0.257 94 H C -0.473 174.875 175.328 0.034 0.000 1.140 94 H CA -1.084 54.982 56.048 0.031 0.000 1.492 94 H CB -0.240 29.530 29.762 0.012 0.000 1.529 94 H HN 0.247 nan 8.280 nan 0.000 0.490 95 I N 4.330 125.015 120.570 0.192 0.000 2.496 95 I HA -0.084 4.084 4.170 -0.002 0.000 0.285 95 I C 1.038 177.231 176.117 0.127 0.000 1.080 95 I CA -0.196 61.191 61.300 0.146 0.000 1.404 95 I CB 0.634 38.730 38.000 0.160 0.000 1.403 95 I HN 0.414 nan 8.210 nan 0.000 0.539 96 V N 3.962 123.952 119.914 0.126 0.000 4.122 96 V HA -0.132 3.987 4.120 -0.002 0.000 0.297 96 V C 0.668 176.839 176.094 0.128 0.000 1.052 96 V CA 0.673 63.067 62.300 0.156 0.000 1.130 96 V CB -0.088 31.833 31.823 0.163 0.000 1.165 96 V HN 1.056 nan 8.190 nan 0.000 0.472 97 c N -2.005 116.676 118.600 0.135 0.000 3.296 97 c HA 0.609 5.177 4.570 -0.002 0.000 0.561 97 c C 2.471 176.601 174.090 0.066 0.000 1.292 97 c CA 0.298 56.665 56.329 0.063 0.000 2.601 97 c CB -0.450 42.060 42.510 -0.000 0.000 3.617 97 c HN 1.802 nan 8.230 nan 0.000 0.502 98 G N 2.046 110.906 108.800 0.100 0.000 3.051 98 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.233 98 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.233 98 G C 1.159 176.072 174.900 0.022 0.000 1.113 98 G CA 2.090 47.240 45.100 0.083 0.000 0.906 98 G HN 0.507 nan 8.290 nan 0.000 0.610 99 K N -0.254 120.157 120.400 0.020 0.000 2.276 99 K HA 0.209 4.528 4.320 -0.002 0.000 0.198 99 K C 1.499 178.106 176.600 0.012 0.000 1.052 99 K CA 0.501 56.796 56.287 0.014 0.000 0.984 99 K CB -0.445 32.069 32.500 0.024 0.000 0.836 99 K HN 0.476 nan 8.250 nan 0.000 0.490 100 C N 1.855 121.160 119.300 0.009 0.000 2.665 100 C HA -0.023 4.435 4.460 -0.002 0.000 0.416 100 C C 1.960 176.986 174.990 0.060 0.000 1.305 100 C CA -0.586 58.453 59.018 0.035 0.000 1.903 100 C CB -0.646 27.102 27.740 0.014 0.000 2.704 100 C HN 0.538 nan 8.230 nan 0.000 0.629 101 Y N 2.284 122.579 120.300 -0.008 0.000 2.062 101 Y HA -0.341 4.207 4.550 -0.002 0.000 0.276 101 Y C 2.269 178.231 175.900 0.103 0.000 1.189 101 Y CA 2.545 60.679 58.100 0.056 0.000 1.130 101 Y CB -0.332 38.152 38.460 0.039 0.000 0.959 101 Y HN 0.743 nan 8.280 nan 0.000 0.499 102 A N -1.354 121.604 122.820 0.229 0.000 1.972 102 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 102 A C 2.205 179.677 177.584 -0.187 0.000 1.169 102 A CA 1.648 53.698 52.037 0.023 0.000 0.635 102 A CB -1.406 17.568 19.000 -0.043 0.000 0.810 102 A HN 0.663 nan 8.150 nan 0.000 0.446 103 c N -1.027 117.425 118.600 -0.247 0.000 2.512 103 c HA 0.119 4.688 4.570 -0.002 0.000 0.276 103 c C 2.486 176.373 174.090 -0.339 0.000 1.368 103 c CA 0.500 56.534 56.329 -0.492 0.000 1.755 103 c CB -0.654 41.654 42.510 -0.335 0.000 2.008 103 c HN 0.540 nan 8.230 nan 0.000 0.511 104 K N 0.020 120.304 120.400 -0.193 0.000 2.288 104 K HA -0.065 4.254 4.320 -0.002 0.000 0.201 104 K C 1.105 177.543 176.600 -0.270 0.000 1.048 104 K CA 1.062 57.233 56.287 -0.193 0.000 0.956 104 K CB -0.176 32.207 32.500 -0.195 0.000 0.746 104 K HN 0.639 nan 8.250 nan 0.000 0.461 105 H N 0.339 119.253 119.070 -0.259 0.000 2.539 105 H HA 0.166 4.721 4.556 -0.002 0.000 0.269 105 H C -0.288 174.970 175.328 -0.115 0.000 0.980 105 H CA 0.148 56.071 56.048 -0.208 0.000 1.152 105 H CB 0.213 29.818 29.762 -0.262 0.000 1.407 105 H HN 0.195 nan 8.280 nan 0.000 0.564 106 N N 0.633 119.286 118.700 -0.078 0.000 2.816 106 N HA -0.181 4.558 4.740 -0.002 0.000 0.247 106 N C -0.711 174.810 175.510 0.018 0.000 1.100 106 N CA 0.218 53.288 53.050 0.033 0.000 0.687 106 N CB -0.867 37.764 38.487 0.239 0.000 1.003 106 N HN 0.407 nan 8.380 nan 0.000 0.554 107 R N 0.447 120.775 120.500 -0.287 0.000 2.868 107 R HA 0.219 4.558 4.340 -0.002 0.000 0.289 107 R C 0.381 176.435 176.300 -0.409 0.000 1.443 107 R CA -0.307 55.643 56.100 -0.250 0.000 1.651 107 R CB 0.043 30.172 30.300 -0.285 0.000 1.242 107 R HN 0.270 nan 8.270 nan 0.000 0.621 108 Y N -0.640 119.613 120.300 -0.080 0.000 2.337 108 Y HA -0.179 4.370 4.550 -0.002 0.000 0.293 108 Y C 2.274 178.130 175.900 -0.073 0.000 1.123 108 Y CA 1.463 59.517 58.100 -0.077 0.000 1.201 108 Y CB -0.179 38.239 38.460 -0.070 0.000 1.011 108 Y HN 0.578 nan 8.280 nan 0.000 0.545 109 H N -1.320 117.748 119.070 -0.002 0.000 2.289 109 H HA -0.176 4.378 4.556 -0.002 0.000 0.294 109 H C 1.896 177.196 175.328 -0.046 0.000 1.095 109 H CA 1.955 57.985 56.048 -0.030 0.000 1.256 109 H CB -1.238 28.434 29.762 -0.150 0.000 1.359 109 H HN 0.158 nan 8.280 nan 0.000 0.487 110 V N -0.157 119.466 119.914 -0.484 0.000 2.488 110 V HA -0.114 4.004 4.120 -0.002 0.000 0.246 110 V C 1.894 177.859 176.094 -0.216 0.000 1.046 110 V CA 0.391 62.502 62.300 -0.316 0.000 1.053 110 V CB -0.840 30.766 31.823 -0.361 0.000 0.679 110 V HN 0.583 nan 8.190 nan 0.000 0.458 111 c N 1.659 120.124 118.600 -0.225 0.000 2.689 111 c HA 0.187 4.755 4.570 -0.002 0.000 0.409 111 c C 1.981 176.001 174.090 -0.117 0.000 1.293 111 c CA 0.075 56.310 56.329 -0.155 0.000 2.136 111 c CB 0.894 43.288 42.510 -0.194 0.000 2.719 111 c HN 0.739 nan 8.230 nan 0.000 0.644 112 Q N 3.155 122.905 119.800 -0.083 0.000 1.838 112 Q HA 0.122 4.460 4.340 -0.002 0.000 0.242 112 Q C 0.158 176.120 176.000 -0.064 0.000 0.966 112 Q CA 0.959 56.717 55.803 -0.076 0.000 0.870 112 Q CB -0.018 28.692 28.738 -0.047 0.000 0.911 112 Q HN 0.801 nan 8.270 nan 0.000 0.434 113 N N -1.400 117.290 118.700 -0.018 0.000 2.999 113 N HA 0.149 4.887 4.740 -0.002 0.000 0.244 113 N C -1.796 173.732 175.510 0.031 0.000 1.106 113 N CA -0.085 52.970 53.050 0.008 0.000 1.018 113 N CB 1.677 40.165 38.487 0.002 0.000 1.600 113 N HN 0.248 nan 8.380 nan 0.000 0.621 114 T N 2.150 116.737 114.554 0.054 0.000 3.316 114 T HA 0.395 4.744 4.350 -0.002 0.000 0.253 114 T C -0.538 174.206 174.700 0.075 0.000 0.995 114 T CA -0.270 61.866 62.100 0.060 0.000 1.031 114 T CB -0.433 68.476 68.868 0.068 0.000 1.125 114 T HN 0.620 nan 8.240 nan 0.000 0.539 115 K N 0.355 120.797 120.400 0.070 0.000 8.238 115 K HA -0.083 4.235 4.320 -0.002 0.000 0.897 115 K C -1.265 175.414 176.600 0.132 0.000 2.567 115 K CA -0.181 56.157 56.287 0.085 0.000 1.539 115 K CB -0.481 32.061 32.500 0.070 0.000 2.089 115 K HN 0.299 nan 8.250 nan 0.000 0.344 116 I N 1.084 121.742 120.570 0.148 0.000 2.569 116 I HA 0.298 4.467 4.170 -0.002 0.000 0.296 116 I C -0.192 176.064 176.117 0.233 0.000 1.028 116 I CA -0.863 60.569 61.300 0.218 0.000 1.082 116 I CB 1.220 39.350 38.000 0.217 0.000 1.264 116 I HN 0.332 nan 8.210 nan 0.000 0.429 117 F N 4.001 124.019 119.950 0.113 0.000 2.502 117 F HA 0.346 4.872 4.527 -0.002 0.000 0.371 117 F C 1.298 177.182 175.800 0.140 0.000 1.083 117 F CA 1.163 59.231 58.000 0.112 0.000 1.174 117 F CB 0.464 39.536 39.000 0.119 0.000 1.096 117 F HN 0.735 nan 8.300 nan 0.000 0.545 118 G N 2.972 111.747 108.800 -0.042 0.000 2.179 118 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 118 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 118 G C 0.551 175.519 174.900 0.114 0.000 0.977 118 G CA 0.371 45.481 45.100 0.018 0.000 0.641 118 G HN 0.606 nan 8.290 nan 0.000 0.533 119 V N -0.411 119.589 119.914 0.143 0.000 2.854 119 V HA 0.203 4.321 4.120 -0.002 0.000 0.236 119 V C 1.949 178.086 176.094 0.071 0.000 1.157 119 V CA 2.081 64.481 62.300 0.167 0.000 1.187 119 V CB 0.310 32.300 31.823 0.278 0.000 0.949 119 V HN 0.214 nan 8.190 nan 0.000 0.488 120 D N -0.090 120.340 120.400 0.050 0.000 2.423 120 D HA 0.273 4.912 4.640 -0.002 0.000 0.212 120 D C 0.588 176.877 176.300 -0.018 0.000 1.060 120 D CA 0.468 54.478 54.000 0.017 0.000 0.872 120 D CB 0.442 41.264 40.800 0.036 0.000 1.012 120 D HN 0.488 nan 8.370 nan 0.000 0.503 121 M N -1.287 118.277 119.600 -0.061 0.000 2.745 121 M HA 0.505 4.984 4.480 -0.002 0.000 0.290 121 M C -1.283 174.892 176.300 -0.208 0.000 1.262 121 M CA -1.080 54.144 55.300 -0.127 0.000 0.795 121 M CB 1.515 34.023 32.600 -0.152 0.000 1.758 121 M HN -0.442 nan 8.290 nan 0.000 0.461 122 D N 1.672 121.926 120.400 -0.243 0.000 2.383 122 D HA 0.350 4.988 4.640 -0.002 0.000 0.252 122 D C 0.375 176.428 176.300 -0.412 0.000 1.166 122 D CA 0.486 54.342 54.000 -0.239 0.000 0.879 122 D CB 1.416 42.121 40.800 -0.158 0.000 1.164 122 D HN 0.757 nan 8.370 nan 0.000 0.462 123 G N 0.746 109.374 108.800 -0.287 0.000 2.803 123 G HA2 0.283 4.241 3.960 -0.002 0.000 0.177 123 G HA3 0.283 4.241 3.960 -0.002 0.000 0.177 123 G C 0.657 175.505 174.900 -0.088 0.000 1.629 123 G CA 0.493 45.452 45.100 -0.235 0.000 1.077 123 G HN 0.537 nan 8.290 nan 0.000 0.556 124 V N -4.204 115.692 119.914 -0.030 0.000 3.537 124 V HA 0.413 4.531 4.120 -0.002 0.000 0.315 124 V C -0.575 175.641 176.094 0.204 0.000 1.541 124 V CA -0.522 61.860 62.300 0.136 0.000 1.160 124 V CB -0.315 31.659 31.823 0.251 0.000 0.998 124 V HN 0.239 nan 8.190 nan 0.000 0.473 125 F N 3.383 123.299 119.950 -0.055 0.000 2.566 125 F HA 0.882 5.408 4.527 -0.002 0.000 0.349 125 F C 0.764 176.241 175.800 -0.538 0.000 1.245 125 F CA -0.572 57.243 58.000 -0.309 0.000 1.169 125 F CB -0.142 38.611 39.000 -0.413 0.000 1.470 125 F HN 0.547 nan 8.300 nan 0.000 0.634 126 A N 1.433 124.195 122.820 -0.097 0.000 2.549 126 A HA 0.378 4.696 4.320 -0.002 0.000 0.297 126 A C -0.137 177.487 177.584 0.068 0.000 0.983 126 A CA -0.807 51.201 52.037 -0.048 0.000 0.654 126 A CB 0.244 19.254 19.000 0.017 0.000 1.319 126 A HN 0.562 nan 8.150 nan 0.000 0.428 127 H N -0.760 118.385 119.070 0.124 0.000 2.436 127 H HA 0.189 4.743 4.556 -0.003 0.000 0.294 127 H C -0.289 174.762 175.328 -0.462 0.000 1.048 127 H CA 2.309 58.233 56.048 -0.206 0.000 1.353 127 H CB 0.099 29.737 29.762 -0.207 0.000 1.414 127 H HN 0.581 nan 8.280 nan 0.000 0.536 128 Y N -1.050 119.450 120.300 0.332 0.000 2.536 128 Y HA 0.654 5.203 4.550 -0.002 0.000 0.347 128 Y C -0.502 175.512 175.900 0.191 0.000 1.000 128 Y CA -1.205 57.047 58.100 0.253 0.000 1.051 128 Y CB 1.994 40.578 38.460 0.206 0.000 1.259 128 Y HN -0.015 nan 8.280 nan 0.000 0.468 129 A N 1.818 124.827 122.820 0.315 0.000 2.594 129 A HA 0.723 5.042 4.320 -0.002 0.000 0.295 129 A C -1.770 175.963 177.584 0.249 0.000 1.071 129 A CA -0.659 51.526 52.037 0.246 0.000 0.685 129 A CB 1.161 20.317 19.000 0.259 0.000 1.285 129 A HN 0.523 nan 8.150 nan 0.000 0.405 130 I N 1.102 121.799 120.570 0.212 0.000 2.581 130 I HA 0.469 4.638 4.170 -0.002 0.000 0.288 130 I C -0.284 176.041 176.117 0.346 0.000 1.047 130 I CA -0.258 61.169 61.300 0.212 0.000 1.374 130 I CB 1.224 39.310 38.000 0.144 0.000 1.423 130 I HN 0.304 nan 8.210 nan 0.000 0.549 131 V N 7.651 127.729 119.914 0.273 0.000 2.610 131 V HA 0.270 4.389 4.120 -0.002 0.000 0.298 131 V C -2.330 173.856 176.094 0.153 0.000 1.067 131 V CA -1.389 61.061 62.300 0.251 0.000 0.894 131 V CB 2.472 34.370 31.823 0.126 0.000 1.015 131 V HN 0.595 nan 8.190 nan 0.000 0.432 132 P HA 0.128 nan 4.420 nan 0.000 0.268 132 P C 0.683 178.012 177.300 0.049 0.000 1.205 132 P CA 0.147 63.309 63.100 0.103 0.000 0.771 132 P CB 1.232 33.004 31.700 0.120 0.000 0.858 133 A N 5.306 128.148 122.820 0.037 0.000 1.917 133 A HA -0.239 4.079 4.320 -0.002 0.000 0.219 133 A C 1.974 179.551 177.584 -0.012 0.000 1.182 133 A CA 2.148 54.185 52.037 0.002 0.000 0.633 133 A CB -1.177 17.822 19.000 -0.001 0.000 0.819 133 A HN 0.685 nan 8.150 nan 0.000 0.448 134 K N -0.852 119.564 120.400 0.026 0.000 2.281 134 K HA -0.153 4.166 4.320 -0.002 0.000 0.203 134 K C 0.916 177.586 176.600 0.116 0.000 1.046 134 K CA 1.691 58.016 56.287 0.062 0.000 0.938 134 K CB -0.412 32.143 32.500 0.092 0.000 0.737 134 K HN 0.445 nan 8.250 nan 0.000 0.458 135 N N 0.676 119.417 118.700 0.069 0.000 2.280 135 N HA 0.093 4.832 4.740 -0.002 0.000 0.192 135 N C -0.503 175.004 175.510 -0.005 0.000 1.109 135 N CA 0.149 53.245 53.050 0.076 0.000 0.855 135 N CB 0.782 39.252 38.487 -0.027 0.000 0.974 135 N HN 0.271 nan 8.380 nan 0.000 0.482 136 A N 0.697 123.467 122.820 -0.083 0.000 2.289 136 A HA 0.231 4.549 4.320 -0.002 0.000 0.298 136 A C -0.781 176.645 177.584 -0.264 0.000 1.208 136 A CA -0.533 51.415 52.037 -0.149 0.000 0.845 136 A CB 0.548 19.475 19.000 -0.122 0.000 1.125 136 A HN 0.350 nan 8.150 nan 0.000 0.517 137 W N 4.305 125.291 121.300 -0.523 0.000 2.376 137 W HA 0.375 5.033 4.660 -0.003 0.000 0.312 137 W C -0.942 175.361 176.519 -0.360 0.000 1.060 137 W CA -0.677 56.309 57.345 -0.598 0.000 1.221 137 W CB 1.047 30.028 29.460 -0.798 0.000 1.281 137 W HN 0.656 nan 8.180 nan 0.000 0.456 138 K N 4.876 124.774 120.400 -0.837 0.000 2.339 138 K HA 0.106 4.425 4.320 -0.002 0.000 0.286 138 K C -0.251 175.954 176.600 -0.658 0.000 1.050 138 K CA 0.070 55.995 56.287 -0.604 0.000 0.956 138 K CB 0.917 33.115 32.500 -0.503 0.000 0.990 138 K HN 0.441 nan 8.250 nan 0.000 0.475 139 N N 2.882 121.343 118.700 -0.398 0.000 2.489 139 N HA 0.285 5.023 4.740 -0.002 0.000 0.284 139 N C -2.610 172.831 175.510 -0.114 0.000 1.158 139 N CA -1.716 51.153 53.050 -0.302 0.000 0.965 139 N CB 0.849 38.928 38.487 -0.680 0.000 1.195 139 N HN 0.264 nan 8.380 nan 0.000 0.506 140 P HA 0.086 nan 4.420 nan 0.000 0.271 140 P C -0.202 177.240 177.300 0.236 0.000 1.216 140 P CA -0.133 63.019 63.100 0.087 0.000 0.776 140 P CB 0.833 32.592 31.700 0.098 0.000 0.881 141 K N 1.297 121.815 120.400 0.197 0.000 2.288 141 K HA -0.099 4.220 4.320 -0.002 0.000 0.201 141 K C 0.932 177.617 176.600 0.142 0.000 1.048 141 K CA 1.166 57.579 56.287 0.210 0.000 0.956 141 K CB -0.104 32.449 32.500 0.088 0.000 0.746 141 K HN 0.605 nan 8.250 nan 0.000 0.461 142 D N 0.151 120.630 120.400 0.133 0.000 2.324 142 D HA -0.087 4.552 4.640 -0.002 0.000 0.235 142 D C 0.355 176.750 176.300 0.158 0.000 1.095 142 D CA 0.078 54.140 54.000 0.105 0.000 0.871 142 D CB -0.155 40.691 40.800 0.077 0.000 0.906 142 D HN 0.095 nan 8.370 nan 0.000 0.522 143 M N 1.378 121.146 119.600 0.281 0.000 2.120 143 M HA 0.297 4.775 4.480 -0.002 0.000 0.354 143 M C -2.522 173.955 176.300 0.295 0.000 1.287 143 M CA -1.799 53.680 55.300 0.298 0.000 1.103 143 M CB 1.216 33.994 32.600 0.296 0.000 1.623 143 M HN -0.354 nan 8.290 nan 0.000 0.471 144 P HA -0.002 nan 4.420 nan 0.000 0.261 144 P C -2.302 175.077 177.300 0.132 0.000 1.173 144 P CA -0.529 62.553 63.100 -0.030 0.000 0.760 144 P CB 0.059 31.459 31.700 -0.500 0.000 0.783 145 P HA -0.192 nan 4.420 nan 0.000 0.223 145 P C 1.186 178.607 177.300 0.202 0.000 1.144 145 P CA 1.194 64.486 63.100 0.321 0.000 0.783 145 P CB -0.163 31.712 31.700 0.292 0.000 0.771 146 E N -1.829 118.439 120.200 0.113 0.000 2.299 146 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 146 E C 1.098 177.842 176.600 0.240 0.000 0.998 146 E CA 0.992 57.444 56.400 0.087 0.000 0.851 146 E CB -0.736 29.036 29.700 0.120 0.000 0.795 146 E HN 0.242 nan 8.360 nan 0.000 0.492 147 Y N 1.567 121.927 120.300 0.101 0.000 2.231 147 Y HA 0.240 4.788 4.550 -0.003 0.000 0.294 147 Y C 2.853 178.792 175.900 0.066 0.000 1.120 147 Y CA 0.183 58.323 58.100 0.067 0.000 1.141 147 Y CB -1.225 37.283 38.460 0.079 0.000 1.022 147 Y HN 0.131 nan 8.280 nan 0.000 0.523 148 A N 0.531 123.531 122.820 0.300 0.000 1.948 148 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 148 A C 2.510 180.192 177.584 0.163 0.000 1.177 148 A CA 2.316 54.469 52.037 0.193 0.000 0.636 148 A CB -1.133 17.940 19.000 0.122 0.000 0.815 148 A HN 0.386 nan 8.150 nan 0.000 0.449 149 A N -0.306 122.609 122.820 0.159 0.000 1.930 149 A HA 0.026 4.344 4.320 -0.002 0.000 0.217 149 A C 1.869 179.503 177.584 0.083 0.000 1.175 149 A CA 1.306 53.418 52.037 0.125 0.000 0.627 149 A CB -0.546 18.506 19.000 0.086 0.000 0.815 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 L N -0.394 120.865 121.223 0.060 0.000 2.711 150 L HA -0.082 4.257 4.340 -0.002 0.000 0.242 150 L C 2.209 179.028 176.870 -0.085 0.000 1.153 150 L CA 0.309 55.148 54.840 -0.002 0.000 0.898 150 L CB -0.524 41.531 42.059 -0.005 0.000 1.044 150 L HN 0.540 nan 8.230 nan 0.000 0.437 151 Q N -0.146 119.587 119.800 -0.111 0.000 2.250 151 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 151 Q C 1.777 177.409 176.000 -0.614 0.000 0.941 151 Q CA 0.648 56.258 55.803 -0.322 0.000 0.872 151 Q CB 0.247 28.833 28.738 -0.253 0.000 0.965 151 Q HN 0.509 nan 8.270 nan 0.000 0.480 152 E N 0.584 120.528 120.200 -0.428 0.000 2.033 152 E HA -0.198 4.151 4.350 -0.002 0.000 0.199 152 E C -0.979 175.463 176.600 -0.263 0.000 1.011 152 E CA 1.457 57.648 56.400 -0.349 0.000 0.815 152 E CB -0.582 29.077 29.700 -0.068 0.000 0.755 152 E HN 0.320 nan 8.360 nan 0.000 0.451 153 P HA -0.097 nan 4.420 nan 0.000 0.237 153 P C 1.133 178.342 177.300 -0.151 0.000 1.178 153 P CA 0.684 63.717 63.100 -0.112 0.000 0.766 153 P CB 0.231 31.901 31.700 -0.050 0.000 0.876 154 L N 0.137 121.225 121.223 -0.225 0.000 2.249 154 L HA 0.220 4.559 4.340 -0.002 0.000 0.207 154 L C 2.561 179.265 176.870 -0.275 0.000 1.090 154 L CA 1.387 56.094 54.840 -0.222 0.000 0.802 154 L CB -1.759 40.164 42.059 -0.227 0.000 0.947 154 L HN -0.034 nan 8.230 nan 0.000 0.453 155 G N -0.221 108.328 108.800 -0.420 0.000 2.459 155 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.217 155 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.217 155 G C 1.376 176.144 174.900 -0.221 0.000 1.183 155 G CA 1.123 45.981 45.100 -0.405 0.000 0.776 155 G HN 0.523 nan 8.290 nan 0.000 0.552 156 N N 1.151 119.748 118.700 -0.172 0.000 2.060 156 N HA -0.147 4.591 4.740 -0.002 0.000 0.195 156 N C 2.396 177.884 175.510 -0.036 0.000 1.028 156 N CA 1.307 54.304 53.050 -0.088 0.000 0.861 156 N CB -0.249 38.206 38.487 -0.053 0.000 1.029 156 N HN 0.374 nan 8.380 nan 0.000 0.428 157 A N 0.460 123.279 122.820 -0.003 0.000 2.067 157 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 157 A C 2.310 179.899 177.584 0.008 0.000 1.158 157 A CA 0.842 52.929 52.037 0.084 0.000 0.661 157 A CB -0.355 18.665 19.000 0.034 0.000 0.801 157 A HN 0.140 nan 8.150 nan 0.000 0.452 158 V N 0.006 119.873 119.914 -0.077 0.000 2.346 158 V HA -0.156 3.962 4.120 -0.002 0.000 0.244 158 V C 2.104 178.133 176.094 -0.109 0.000 1.037 158 V CA 2.212 64.451 62.300 -0.101 0.000 1.029 158 V CB -0.533 31.203 31.823 -0.144 0.000 0.663 158 V HN 0.465 nan 8.190 nan 0.000 0.454 159 D N -0.179 120.149 120.400 -0.120 0.000 2.117 159 D HA -0.116 4.522 4.640 -0.002 0.000 0.198 159 D C 2.269 178.482 176.300 -0.144 0.000 0.982 159 D CA 1.716 55.633 54.000 -0.138 0.000 0.828 159 D CB -0.418 40.333 40.800 -0.081 0.000 0.967 159 D HN 0.409 nan 8.370 nan 0.000 0.464 160 T N 0.333 114.809 114.554 -0.130 0.000 2.580 160 T HA -0.148 4.201 4.350 -0.002 0.000 0.265 160 T C 2.247 176.884 174.700 -0.104 0.000 1.063 160 T CA 1.370 63.370 62.100 -0.166 0.000 1.170 160 T CB -0.722 67.989 68.868 -0.262 0.000 0.863 160 T HN -0.033 nan 8.240 nan 0.000 0.418 161 V N 1.181 121.083 119.914 -0.020 0.000 2.332 161 V HA -0.051 4.067 4.120 -0.002 0.000 0.248 161 V C 1.980 178.039 176.094 -0.058 0.000 1.055 161 V CA 1.509 63.805 62.300 -0.007 0.000 1.038 161 V CB -0.569 31.264 31.823 0.016 0.000 0.651 161 V HN 0.444 nan 8.190 nan 0.000 0.450 162 L N -0.457 120.708 121.223 -0.096 0.000 2.965 162 L HA 0.374 4.712 4.340 -0.002 0.000 0.254 162 L C 2.075 178.842 176.870 -0.172 0.000 1.220 162 L CA 0.303 55.075 54.840 -0.113 0.000 1.023 162 L CB -0.146 41.847 42.059 -0.109 0.000 1.355 162 L HN 0.229 nan 8.230 nan 0.000 0.545 163 A N 0.417 123.100 122.820 -0.227 0.000 1.986 163 A HA 0.109 4.428 4.320 -0.002 0.000 0.220 163 A C 1.291 178.688 177.584 -0.311 0.000 1.171 163 A CA 1.797 53.608 52.037 -0.377 0.000 0.640 163 A CB -0.281 18.386 19.000 -0.555 0.000 0.811 163 A HN 0.456 nan 8.150 nan 0.000 0.451 164 G N -2.412 106.287 108.800 -0.167 0.000 2.870 164 G HA2 0.539 4.497 3.960 -0.002 0.000 0.299 164 G HA3 0.539 4.497 3.960 -0.002 0.000 0.299 164 G C -3.251 171.623 174.900 -0.043 0.000 1.324 164 G CA -0.854 44.202 45.100 -0.075 0.000 0.808 164 G HN 0.029 nan 8.290 nan 0.000 0.535 165 P HA 0.353 nan 4.420 nan 0.000 0.272 165 P C 0.034 177.336 177.300 0.004 0.000 1.223 165 P CA -0.097 63.000 63.100 -0.005 0.000 0.784 165 P CB 2.082 33.786 31.700 0.008 0.000 0.923 166 I N -0.312 120.262 120.570 0.006 0.000 4.864 166 I HA 0.177 4.346 4.170 -0.002 0.000 0.337 166 I C 0.322 176.457 176.117 0.030 0.000 1.283 166 I CA -0.137 61.174 61.300 0.018 0.000 1.350 166 I CB 0.383 38.390 38.000 0.011 0.000 1.412 166 I HN 0.267 nan 8.210 nan 0.000 0.487 167 A N 0.860 123.695 122.820 0.024 0.000 2.548 167 A HA 0.366 4.684 4.320 -0.002 0.000 0.247 167 A C 1.456 179.067 177.584 0.046 0.000 1.067 167 A CA 0.946 53.001 52.037 0.031 0.000 0.757 167 A CB -0.651 18.361 19.000 0.019 0.000 0.996 167 A HN 0.975 nan 8.150 nan 0.000 0.504 168 G N 2.242 111.083 108.800 0.067 0.000 2.168 168 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.263 168 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.263 168 G C 0.338 175.296 174.900 0.096 0.000 0.977 168 G CA 0.606 45.758 45.100 0.088 0.000 0.659 168 G HN 0.889 nan 8.290 nan 0.000 0.533 169 R N 0.639 121.189 120.500 0.083 0.000 2.407 169 R HA 0.530 4.869 4.340 -0.002 0.000 0.303 169 R C 0.464 176.799 176.300 0.059 0.000 0.981 169 R CA 0.132 56.272 56.100 0.066 0.000 0.905 169 R CB 1.533 31.865 30.300 0.053 0.000 1.099 169 R HN 0.480 nan 8.270 nan 0.000 0.459 170 S N 0.579 116.302 115.700 0.038 0.000 2.565 170 S HA 0.273 4.742 4.470 -0.002 0.000 0.274 170 S C 0.277 174.896 174.600 0.031 0.000 1.309 170 S CA -0.573 57.630 58.200 0.005 0.000 1.043 170 S CB 1.519 64.705 63.200 -0.024 0.000 0.939 170 S HN 0.644 nan 8.310 nan 0.000 0.504 171 T N 1.880 116.454 114.554 0.034 0.000 2.916 171 T HA 0.546 4.895 4.350 -0.002 0.000 0.298 171 T C -1.250 173.517 174.700 0.110 0.000 1.031 171 T CA -0.863 61.285 62.100 0.080 0.000 0.993 171 T CB 1.139 70.054 68.868 0.079 0.000 1.045 171 T HN 0.726 nan 8.240 nan 0.000 0.454 172 L N 5.700 127.030 121.223 0.178 0.000 2.313 172 L HA 0.731 5.069 4.340 -0.002 0.000 0.283 172 L C -1.202 175.847 176.870 0.298 0.000 1.013 172 L CA -0.704 54.266 54.840 0.217 0.000 0.816 172 L CB 1.067 43.249 42.059 0.206 0.000 1.236 172 L HN 0.724 nan 8.230 nan 0.000 0.419 173 I N 4.524 125.230 120.570 0.227 0.000 2.339 173 I HA 0.315 4.484 4.170 -0.002 0.000 0.290 173 I C -0.170 176.096 176.117 0.249 0.000 0.994 173 I CA -0.503 60.944 61.300 0.245 0.000 1.191 173 I CB 1.765 39.834 38.000 0.115 0.000 1.343 173 I HN 0.702 nan 8.210 nan 0.000 0.458 174 T N 1.939 116.701 114.554 0.346 0.000 2.749 174 T HA 0.708 5.057 4.350 -0.002 0.000 0.287 174 T C 0.139 174.962 174.700 0.204 0.000 0.970 174 T CA -0.704 61.551 62.100 0.258 0.000 0.980 174 T CB 1.399 70.465 68.868 0.330 0.000 0.924 174 T HN 1.098 nan 8.240 nan 0.000 0.456 175 G N 1.258 110.115 108.800 0.096 0.000 3.355 175 G HA2 0.424 4.383 3.960 -0.002 0.000 0.686 175 G HA3 0.424 4.383 3.960 -0.002 0.000 0.686 175 G C -0.120 174.762 174.900 -0.030 0.000 1.097 175 G CA -0.561 44.570 45.100 0.051 0.000 0.881 175 G HN 1.564 nan 8.290 nan 0.000 0.550 176 A N 1.968 124.739 122.820 -0.082 0.000 3.113 176 A HA 0.817 5.136 4.320 -0.002 0.000 0.307 176 A C 1.227 178.731 177.584 -0.134 0.000 1.025 176 A CA 0.966 52.916 52.037 -0.146 0.000 1.012 176 A CB -0.073 18.834 19.000 -0.155 0.000 1.085 176 A HN 2.154 nan 8.150 nan 0.000 0.519 177 G N 0.347 109.091 108.800 -0.093 0.000 2.588 177 G HA2 0.414 4.373 3.960 -0.002 0.000 0.278 177 G HA3 0.414 4.373 3.960 -0.002 0.000 0.278 177 G C -1.213 173.624 174.900 -0.106 0.000 1.307 177 G CA -1.066 43.991 45.100 -0.072 0.000 1.016 177 G HN 0.172 nan 8.290 nan 0.000 0.503 178 P HA -0.171 nan 4.420 nan 0.000 0.214 178 P C 2.276 179.505 177.300 -0.118 0.000 1.172 178 P CA 1.020 64.067 63.100 -0.088 0.000 0.925 178 P CB 0.006 31.672 31.700 -0.057 0.000 0.793 179 L N -1.301 119.878 121.223 -0.073 0.000 2.051 179 L HA -0.199 4.140 4.340 -0.002 0.000 0.214 179 L C 2.521 179.191 176.870 -0.333 0.000 1.076 179 L CA 2.099 56.907 54.840 -0.052 0.000 0.758 179 L CB -1.398 40.726 42.059 0.109 0.000 0.890 179 L HN 0.139 nan 8.230 nan 0.000 0.433 180 G N -0.673 107.884 108.800 -0.404 0.000 2.422 180 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.218 180 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.218 180 G C 1.551 176.033 174.900 -0.696 0.000 1.140 180 G CA 0.380 44.928 45.100 -0.921 0.000 0.775 180 G HN 0.289 nan 8.290 nan 0.000 0.545 181 L N -0.297 120.691 121.223 -0.392 0.000 2.156 181 L HA 0.038 4.376 4.340 -0.002 0.000 0.208 181 L C 2.619 179.326 176.870 -0.271 0.000 1.095 181 L CA 0.028 54.694 54.840 -0.289 0.000 0.770 181 L CB -0.318 41.614 42.059 -0.212 0.000 0.914 181 L HN 0.088 nan 8.230 nan 0.000 0.439 182 L N 0.142 121.203 121.223 -0.271 0.000 2.046 182 L HA -0.075 4.263 4.340 -0.002 0.000 0.208 182 L C 2.561 179.290 176.870 -0.235 0.000 1.077 182 L CA 2.015 56.727 54.840 -0.213 0.000 0.747 182 L CB -1.740 40.223 42.059 -0.161 0.000 0.896 182 L HN 0.211 nan 8.230 nan 0.000 0.432 183 G N -0.550 108.006 108.800 -0.406 0.000 2.421 183 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 183 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 183 G C 1.671 176.412 174.900 -0.266 0.000 1.171 183 G CA 0.844 45.710 45.100 -0.390 0.000 0.775 183 G HN 0.415 nan 8.290 nan 0.000 0.543 184 I N 1.304 121.692 120.570 -0.304 0.000 2.567 184 I HA -0.137 4.031 4.170 -0.002 0.000 0.257 184 I C 3.029 179.075 176.117 -0.118 0.000 1.184 184 I CA 0.860 62.059 61.300 -0.170 0.000 1.451 184 I CB -0.049 37.853 38.000 -0.163 0.000 1.089 184 I HN 0.268 nan 8.210 nan 0.000 0.441 185 A N 0.150 122.888 122.820 -0.136 0.000 1.924 185 A HA 0.008 4.327 4.320 -0.002 0.000 0.211 185 A C 2.347 179.877 177.584 -0.091 0.000 1.198 185 A CA 0.535 52.505 52.037 -0.112 0.000 0.657 185 A CB -0.587 18.334 19.000 -0.132 0.000 0.852 185 A HN 0.156 nan 8.150 nan 0.000 0.454 186 V N 0.336 120.194 119.914 -0.094 0.000 2.343 186 V HA -0.259 3.859 4.120 -0.002 0.000 0.247 186 V C 3.014 179.082 176.094 -0.043 0.000 1.051 186 V CA 2.004 64.262 62.300 -0.069 0.000 1.036 186 V CB -1.165 30.618 31.823 -0.066 0.000 0.654 186 V HN 0.581 nan 8.190 nan 0.000 0.451 187 A N -0.551 122.248 122.820 -0.035 0.000 1.898 187 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 187 A C 2.286 179.870 177.584 0.001 0.000 1.181 187 A CA 1.387 53.420 52.037 -0.008 0.000 0.620 187 A CB -0.377 18.625 19.000 0.004 0.000 0.819 187 A HN 0.371 nan 8.150 nan 0.000 0.442 188 K N 0.134 120.527 120.400 -0.011 0.000 2.057 188 K HA -0.007 4.312 4.320 -0.002 0.000 0.207 188 K C 2.153 178.749 176.600 -0.007 0.000 1.049 188 K CA 1.362 57.650 56.287 0.002 0.000 0.931 188 K CB -0.951 31.541 32.500 -0.013 0.000 0.714 188 K HN 0.438 nan 8.250 nan 0.000 0.440 189 A N 0.733 123.538 122.820 -0.025 0.000 2.070 189 A HA -0.087 4.231 4.320 -0.002 0.000 0.220 189 A C 1.892 179.466 177.584 -0.015 0.000 1.159 189 A CA 1.763 53.785 52.037 -0.025 0.000 0.656 189 A CB -0.225 18.751 19.000 -0.039 0.000 0.800 189 A HN 0.238 nan 8.150 nan 0.000 0.453 190 S N -2.077 113.617 115.700 -0.009 0.000 2.540 190 S HA 0.414 4.882 4.470 -0.002 0.000 0.218 190 S C 1.228 175.833 174.600 0.009 0.000 0.977 190 S CA 0.586 58.783 58.200 -0.005 0.000 0.918 190 S CB 0.501 63.695 63.200 -0.010 0.000 0.806 190 S HN 1.575 nan 8.310 nan 0.000 0.496 191 G N 1.509 110.320 108.800 0.018 0.000 2.159 191 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.227 191 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.227 191 G C 0.193 175.134 174.900 0.068 0.000 0.986 191 G CA -0.284 44.836 45.100 0.033 0.000 0.651 191 G HN 0.830 nan 8.290 nan 0.000 0.523 192 A N -0.275 122.588 122.820 0.071 0.000 2.498 192 A HA 0.600 4.919 4.320 -0.002 0.000 0.239 192 A C -0.335 177.356 177.584 0.179 0.000 1.068 192 A CA 0.990 53.084 52.037 0.096 0.000 0.766 192 A CB 0.395 19.434 19.000 0.066 0.000 1.003 192 A HN 1.745 nan 8.150 nan 0.000 0.497 193 Y N 2.443 122.762 120.300 0.032 0.000 2.376 193 Y HA 0.461 5.010 4.550 -0.002 0.000 0.321 193 Y C -2.940 172.997 175.900 0.061 0.000 1.189 193 Y CA -1.723 56.402 58.100 0.042 0.000 1.069 193 Y CB 1.782 40.258 38.460 0.026 0.000 1.292 193 Y HN 0.536 nan 8.280 nan 0.000 0.430 194 P HA 0.196 nan 4.420 nan 0.000 0.271 194 P C -1.015 176.180 177.300 -0.175 0.000 1.216 194 P CA -0.143 62.553 63.100 -0.673 0.000 0.776 194 P CB 1.032 32.523 31.700 -0.347 0.000 0.881 195 V N 5.428 125.306 119.914 -0.061 0.000 2.372 195 V HA 0.160 4.279 4.120 -0.002 0.000 0.261 195 V C 0.569 176.713 176.094 0.083 0.000 1.055 195 V CA -0.031 62.284 62.300 0.025 0.000 0.930 195 V CB -0.405 31.432 31.823 0.023 0.000 1.031 195 V HN 0.389 nan 8.190 nan 0.000 0.479 196 I N 5.639 126.285 120.570 0.128 0.000 2.315 196 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 196 I C -0.183 176.027 176.117 0.155 0.000 1.006 196 I CA -0.405 61.024 61.300 0.216 0.000 1.265 196 I CB 1.541 39.670 38.000 0.215 0.000 1.387 196 I HN 0.258 nan 8.210 nan 0.000 0.475 197 V N 5.207 125.197 119.914 0.126 0.000 2.370 197 V HA 0.217 4.335 4.120 -0.002 0.000 0.279 197 V C 0.301 176.389 176.094 -0.009 0.000 1.029 197 V CA -0.425 61.903 62.300 0.048 0.000 0.870 197 V CB 1.460 33.278 31.823 -0.008 0.000 0.984 197 V HN 0.755 nan 8.190 nan 0.000 0.451 198 S N 3.888 119.586 115.700 -0.003 0.000 2.404 198 S HA 0.516 4.985 4.470 -0.002 0.000 0.309 198 S C -0.537 174.010 174.600 -0.089 0.000 1.076 198 S CA -0.360 57.800 58.200 -0.066 0.000 1.095 198 S CB 0.199 63.378 63.200 -0.035 0.000 0.972 198 S HN 0.813 nan 8.310 nan 0.000 0.484 199 E N 5.928 126.035 120.200 -0.155 0.000 2.294 199 E HA 0.426 4.775 4.350 -0.002 0.000 0.272 199 E C -2.277 174.163 176.600 -0.267 0.000 0.896 199 E CA -1.962 54.332 56.400 -0.177 0.000 0.802 199 E CB 1.708 31.326 29.700 -0.136 0.000 1.267 199 E HN 0.304 nan 8.360 nan 0.000 0.406 200 P HA -0.056 nan 4.420 nan 0.000 0.217 200 P C 0.433 177.558 177.300 -0.292 0.000 1.154 200 P CA 0.313 63.044 63.100 -0.615 0.000 0.841 200 P CB 0.235 31.160 31.700 -1.293 0.000 0.788 201 S N 0.646 116.243 115.700 -0.171 0.000 2.498 201 S HA -0.032 4.437 4.470 -0.002 0.000 0.281 201 S C 1.379 175.964 174.600 -0.024 0.000 1.265 201 S CA -0.325 57.849 58.200 -0.044 0.000 1.071 201 S CB -0.053 63.161 63.200 0.022 0.000 0.894 201 S HN 0.181 nan 8.310 nan 0.000 0.491 202 E N 4.281 124.491 120.200 0.018 0.000 2.204 202 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 202 E C 1.318 177.968 176.600 0.083 0.000 0.990 202 E CA 1.181 57.601 56.400 0.032 0.000 0.821 202 E CB -0.193 29.536 29.700 0.048 0.000 0.750 202 E HN 0.870 nan 8.360 nan 0.000 0.477 203 F N 1.795 121.731 119.950 -0.022 0.000 2.084 203 F HA -0.031 4.495 4.527 -0.003 0.000 0.296 203 F C 2.162 177.947 175.800 -0.025 0.000 1.111 203 F CA 1.571 59.563 58.000 -0.014 0.000 1.224 203 F CB -0.422 38.577 39.000 -0.002 0.000 0.991 203 F HN -0.136 nan 8.300 nan 0.000 0.471 204 R N 0.008 120.350 120.500 -0.264 0.000 2.159 204 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 204 R C 2.358 178.515 176.300 -0.238 0.000 1.131 204 R CA 1.461 57.367 56.100 -0.324 0.000 0.982 204 R CB -0.282 29.922 30.300 -0.160 0.000 0.868 204 R HN 0.345 nan 8.270 nan 0.000 0.453 205 R N 0.404 120.808 120.500 -0.159 0.000 2.119 205 R HA -0.063 4.276 4.340 -0.002 0.000 0.222 205 R C 2.238 178.466 176.300 -0.121 0.000 1.088 205 R CA 0.869 56.894 56.100 -0.126 0.000 0.984 205 R CB -0.057 30.187 30.300 -0.093 0.000 0.884 205 R HN 0.143 nan 8.270 nan 0.000 0.447 206 K N 1.406 121.729 120.400 -0.129 0.000 2.103 206 K HA -0.070 4.249 4.320 -0.002 0.000 0.204 206 K C 1.878 178.385 176.600 -0.154 0.000 1.052 206 K CA 1.005 57.231 56.287 -0.101 0.000 0.945 206 K CB 0.056 32.531 32.500 -0.041 0.000 0.722 206 K HN 0.136 nan 8.250 nan 0.000 0.443 207 L N 0.982 122.046 121.223 -0.266 0.000 2.072 207 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 207 L C 2.833 179.590 176.870 -0.187 0.000 1.079 207 L CA 1.034 55.715 54.840 -0.266 0.000 0.752 207 L CB -0.668 41.144 42.059 -0.411 0.000 0.906 207 L HN 0.229 nan 8.230 nan 0.000 0.436 208 A N 0.427 123.137 122.820 -0.183 0.000 1.884 208 A HA -0.319 4.000 4.320 -0.002 0.000 0.219 208 A C 2.302 179.822 177.584 -0.107 0.000 1.197 208 A CA 2.355 54.308 52.037 -0.140 0.000 0.637 208 A CB -0.534 18.390 19.000 -0.127 0.000 0.827 208 A HN 0.206 nan 8.150 nan 0.000 0.450 209 K N -0.276 120.068 120.400 -0.094 0.000 2.063 209 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 209 K C 2.016 178.573 176.600 -0.071 0.000 1.048 209 K CA 1.976 58.219 56.287 -0.074 0.000 0.928 209 K CB -0.229 32.235 32.500 -0.059 0.000 0.713 209 K HN 0.517 nan 8.250 nan 0.000 0.442 210 K N -0.530 119.822 120.400 -0.079 0.000 1.985 210 K HA -0.100 4.218 4.320 -0.002 0.000 0.210 210 K C 1.883 178.440 176.600 -0.072 0.000 1.047 210 K CA 1.542 57.788 56.287 -0.070 0.000 0.932 210 K CB -0.290 32.166 32.500 -0.073 0.000 0.716 210 K HN -0.090 nan 8.250 nan 0.000 0.439 211 V N -0.645 119.214 119.914 -0.091 0.000 2.231 211 V HA -0.237 3.881 4.120 -0.002 0.000 0.250 211 V C 1.678 177.726 176.094 -0.077 0.000 1.058 211 V CA 2.164 64.409 62.300 -0.093 0.000 1.022 211 V CB -0.560 31.193 31.823 -0.117 0.000 0.640 211 V HN 0.736 nan 8.190 nan 0.000 0.445 212 G N -2.203 106.553 108.800 -0.073 0.000 4.199 212 G HA2 0.243 4.202 3.960 -0.002 0.000 0.220 212 G HA3 0.243 4.202 3.960 -0.002 0.000 0.220 212 G C 0.163 175.035 174.900 -0.048 0.000 0.841 212 G CA 0.014 45.081 45.100 -0.055 0.000 0.973 212 G HN 0.855 nan 8.290 nan 0.000 0.743 213 A N 0.708 123.493 122.820 -0.057 0.000 2.587 213 A HA 0.392 4.710 4.320 -0.002 0.000 0.235 213 A C 1.210 178.751 177.584 -0.072 0.000 1.044 213 A CA 1.151 53.161 52.037 -0.045 0.000 0.754 213 A CB 0.279 19.254 19.000 -0.041 0.000 0.968 213 A HN 0.236 nan 8.150 nan 0.000 0.509 214 D N 0.079 120.426 120.400 -0.088 0.000 2.213 214 D HA 0.052 4.691 4.640 -0.002 0.000 0.205 214 D C -0.546 175.421 176.300 -0.554 0.000 0.961 214 D CA 1.659 55.490 54.000 -0.281 0.000 0.853 214 D CB 0.103 40.737 40.800 -0.276 0.000 0.967 214 D HN 0.644 nan 8.370 nan 0.000 0.496 215 Y N -0.135 120.201 120.300 0.060 0.000 2.433 215 Y HA 0.301 4.850 4.550 -0.002 0.000 0.337 215 Y C -0.170 175.816 175.900 0.143 0.000 1.026 215 Y CA -1.302 56.896 58.100 0.163 0.000 1.037 215 Y CB 2.068 40.686 38.460 0.263 0.000 1.245 215 Y HN -0.311 nan 8.280 nan 0.000 0.443 216 V N 1.261 121.309 119.914 0.222 0.000 2.667 216 V HA 0.929 5.047 4.120 -0.002 0.000 0.308 216 V C -1.224 174.755 176.094 -0.192 0.000 1.048 216 V CA -0.835 61.478 62.300 0.022 0.000 0.928 216 V CB 1.637 33.436 31.823 -0.038 0.000 1.004 216 V HN 0.610 nan 8.190 nan 0.000 0.444 217 V N 2.978 122.653 119.914 -0.398 0.000 2.841 217 V HA 0.618 4.737 4.120 -0.002 0.000 0.310 217 V C -1.015 174.852 176.094 -0.377 0.000 1.090 217 V CA -0.599 61.275 62.300 -0.711 0.000 0.930 217 V CB 2.149 33.162 31.823 -1.349 0.000 1.014 217 V HN 1.176 nan 8.190 nan 0.000 0.425 218 N N 7.249 125.774 118.700 -0.293 0.000 2.439 218 N HA 0.492 5.230 4.740 -0.002 0.000 0.249 218 N C -1.654 173.759 175.510 -0.162 0.000 1.003 218 N CA -2.248 50.674 53.050 -0.213 0.000 0.942 218 N CB 1.939 40.344 38.487 -0.136 0.000 1.115 218 N HN 0.475 nan 8.380 nan 0.000 0.505 219 P HA -0.035 nan 4.420 nan 0.000 0.230 219 P C 0.640 178.085 177.300 0.242 0.000 1.158 219 P CA 0.667 63.764 63.100 -0.006 0.000 0.769 219 P CB 0.052 31.749 31.700 -0.005 0.000 0.807 220 F N 0.291 120.224 119.950 -0.029 0.000 2.780 220 F HA 0.147 4.672 4.527 -0.002 0.000 0.299 220 F C 2.220 178.009 175.800 -0.017 0.000 1.146 220 F CA -0.087 57.904 58.000 -0.015 0.000 1.428 220 F CB -0.667 38.329 39.000 -0.006 0.000 1.115 220 F HN 0.111 nan 8.300 nan 0.000 0.583 221 E N 0.154 120.442 120.200 0.148 0.000 2.441 221 E HA 0.057 4.406 4.350 -0.002 0.000 0.207 221 E C 0.146 176.772 176.600 0.044 0.000 0.803 221 E CA 0.188 56.635 56.400 0.079 0.000 1.240 221 E CB 0.727 30.452 29.700 0.042 0.000 1.233 221 E HN 0.468 nan 8.360 nan 0.000 0.590 222 E N 0.037 120.249 120.200 0.020 0.000 2.456 222 E HA 0.252 4.601 4.350 -0.002 0.000 0.276 222 E C -1.223 175.389 176.600 0.021 0.000 0.981 222 E CA -0.952 55.462 56.400 0.022 0.000 0.814 222 E CB 1.016 30.731 29.700 0.026 0.000 1.382 222 E HN -0.177 nan 8.360 nan 0.000 0.459 223 D N 1.389 121.813 120.400 0.040 0.000 2.371 223 D HA 0.116 4.755 4.640 -0.002 0.000 0.256 223 D C -1.444 174.889 176.300 0.055 0.000 1.193 223 D CA -2.336 51.689 54.000 0.042 0.000 0.881 223 D CB 1.383 42.207 40.800 0.041 0.000 1.143 223 D HN 0.181 nan 8.370 nan 0.000 0.473 224 P HA -0.105 nan 4.420 nan 0.000 0.220 224 P C 1.575 178.928 177.300 0.088 0.000 1.152 224 P CA 0.338 63.454 63.100 0.027 0.000 0.812 224 P CB 0.316 32.000 31.700 -0.028 0.000 0.792 225 V N 2.234 122.166 119.914 0.029 0.000 2.255 225 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 225 V C 2.760 178.869 176.094 0.024 0.000 1.051 225 V CA 2.883 65.186 62.300 0.005 0.000 1.018 225 V CB -1.615 30.194 31.823 -0.024 0.000 0.641 225 V HN 0.237 nan 8.190 nan 0.000 0.445 226 K N 0.568 120.994 120.400 0.043 0.000 2.211 226 K HA -0.169 4.150 4.320 -0.002 0.000 0.203 226 K C 1.943 178.564 176.600 0.035 0.000 1.050 226 K CA 1.787 58.091 56.287 0.028 0.000 0.945 226 K CB -0.759 31.754 32.500 0.023 0.000 0.732 226 K HN 0.361 nan 8.250 nan 0.000 0.451 227 F N 1.306 121.216 119.950 -0.067 0.000 2.075 227 F HA -0.156 4.369 4.527 -0.003 0.000 0.297 227 F C 1.813 177.534 175.800 -0.133 0.000 1.113 227 F CA 1.523 59.468 58.000 -0.091 0.000 1.218 227 F CB -0.385 38.575 39.000 -0.066 0.000 0.984 227 F HN -0.120 nan 8.300 nan 0.000 0.472 228 V N 0.626 120.557 119.914 0.029 0.000 2.250 228 V HA -0.411 3.708 4.120 -0.002 0.000 0.250 228 V C 2.436 178.433 176.094 -0.161 0.000 1.060 228 V CA 2.229 64.476 62.300 -0.089 0.000 1.030 228 V CB -0.684 31.126 31.823 -0.021 0.000 0.643 228 V HN 0.380 nan 8.190 nan 0.000 0.445 229 M N -0.753 118.781 119.600 -0.110 0.000 2.319 229 M HA -0.076 4.403 4.480 -0.002 0.000 0.265 229 M C 1.833 178.048 176.300 -0.142 0.000 1.068 229 M CA 1.217 56.456 55.300 -0.101 0.000 1.118 229 M CB -1.301 31.261 32.600 -0.064 0.000 1.395 229 M HN 0.375 nan 8.290 nan 0.000 0.435 230 D N 0.341 120.623 120.400 -0.196 0.000 2.183 230 D HA -0.000 4.638 4.640 -0.002 0.000 0.203 230 D C 2.121 178.242 176.300 -0.298 0.000 0.969 230 D CA 0.982 54.844 54.000 -0.230 0.000 0.842 230 D CB 0.068 40.705 40.800 -0.271 0.000 0.957 230 D HN 0.360 nan 8.370 nan 0.000 0.484 231 I N 0.619 120.940 120.570 -0.416 0.000 2.500 231 I HA -0.137 4.032 4.170 -0.002 0.000 0.252 231 I C 1.465 177.427 176.117 -0.258 0.000 1.142 231 I CA 1.117 62.145 61.300 -0.453 0.000 1.451 231 I CB 0.011 37.555 38.000 -0.761 0.000 1.093 231 I HN 0.002 nan 8.210 nan 0.000 0.430 232 T N -3.859 110.582 114.554 -0.188 0.000 3.248 232 T HA 0.205 4.553 4.350 -0.002 0.000 0.271 232 T C 0.199 174.850 174.700 -0.081 0.000 1.005 232 T CA -0.477 61.554 62.100 -0.115 0.000 0.902 232 T CB -0.220 68.590 68.868 -0.096 0.000 1.102 232 T HN 0.075 nan 8.240 nan 0.000 0.548 233 D N 1.594 121.939 120.400 -0.092 0.000 2.692 233 D HA -0.137 4.502 4.640 -0.002 0.000 0.233 233 D C 1.405 177.672 176.300 -0.055 0.000 1.172 233 D CA 1.876 55.836 54.000 -0.068 0.000 0.636 233 D CB -1.453 39.319 40.800 -0.046 0.000 1.028 233 D HN 0.932 nan 8.370 nan 0.000 0.419 234 G N -1.286 107.477 108.800 -0.062 0.000 2.184 234 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.264 234 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.264 234 G C 1.226 176.104 174.900 -0.037 0.000 0.975 234 G CA 0.857 45.929 45.100 -0.046 0.000 0.642 234 G HN 1.054 nan 8.290 nan 0.000 0.536 235 A N -0.095 122.703 122.820 -0.037 0.000 2.016 235 A HA 0.569 4.887 4.320 -0.002 0.000 0.217 235 A C 2.362 179.933 177.584 -0.021 0.000 1.162 235 A CA 1.988 54.012 52.037 -0.023 0.000 0.662 235 A CB -0.451 18.539 19.000 -0.017 0.000 0.812 235 A HN 2.667 nan 8.150 nan 0.000 0.450 236 G N -1.592 107.187 108.800 -0.034 0.000 2.796 236 G HA2 0.106 4.064 3.960 -0.002 0.000 0.571 236 G HA3 0.106 4.064 3.960 -0.002 0.000 0.571 236 G C -0.087 174.802 174.900 -0.019 0.000 1.370 236 G CA -0.176 44.906 45.100 -0.030 0.000 0.856 236 G HN 1.672 nan 8.290 nan 0.000 0.538 237 V N -2.562 117.350 119.914 -0.004 0.000 2.644 237 V HA 0.728 4.847 4.120 -0.002 0.000 0.295 237 V C 1.172 177.295 176.094 0.047 0.000 1.053 237 V CA 0.334 62.647 62.300 0.021 0.000 0.987 237 V CB 1.732 33.584 31.823 0.048 0.000 1.006 237 V HN 0.873 nan 8.190 nan 0.000 0.472 238 E N 1.744 121.974 120.200 0.050 0.000 2.371 238 E HA 0.154 4.503 4.350 -0.002 0.000 0.194 238 E C -0.283 176.365 176.600 0.080 0.000 1.012 238 E CA 0.566 57.001 56.400 0.059 0.000 0.860 238 E CB 0.984 30.713 29.700 0.049 0.000 0.811 238 E HN 0.632 nan 8.360 nan 0.000 0.502 239 V N 1.492 121.464 119.914 0.098 0.000 2.623 239 V HA 0.252 4.371 4.120 -0.002 0.000 0.304 239 V C -1.138 175.069 176.094 0.188 0.000 1.054 239 V CA -0.921 61.447 62.300 0.113 0.000 0.882 239 V CB 1.670 33.538 31.823 0.075 0.000 1.002 239 V HN 0.050 nan 8.190 nan 0.000 0.424 240 F N 6.647 126.619 119.950 0.037 0.000 2.449 240 F HA 0.796 5.321 4.527 -0.003 0.000 0.342 240 F C -1.205 174.619 175.800 0.039 0.000 1.127 240 F CA -1.178 56.847 58.000 0.042 0.000 0.975 240 F CB 1.262 40.283 39.000 0.035 0.000 1.146 240 F HN 0.347 nan 8.300 nan 0.000 0.444 241 L N 5.706 126.828 121.223 -0.167 0.000 2.287 241 L HA 0.452 4.791 4.340 -0.002 0.000 0.287 241 L C -0.177 176.444 176.870 -0.414 0.000 1.022 241 L CA -0.743 53.893 54.840 -0.340 0.000 0.814 241 L CB 1.409 43.482 42.059 0.024 0.000 1.217 241 L HN 0.514 nan 8.230 nan 0.000 0.420 242 E N 2.679 122.461 120.200 -0.696 0.000 2.014 242 E HA 0.207 4.556 4.350 -0.002 0.000 0.275 242 E C -0.432 175.922 176.600 -0.411 0.000 0.997 242 E CA -0.038 56.100 56.400 -0.437 0.000 0.804 242 E CB 0.790 30.262 29.700 -0.380 0.000 1.090 242 E HN 0.461 nan 8.360 nan 0.000 0.401 243 F N 0.958 120.850 119.950 -0.097 0.000 2.602 243 F HA -0.062 4.464 4.527 -0.002 0.000 0.284 243 F C 2.414 178.154 175.800 -0.099 0.000 1.111 243 F CA 0.621 58.561 58.000 -0.099 0.000 1.405 243 F CB 0.118 39.071 39.000 -0.077 0.000 1.121 243 F HN 0.423 nan 8.300 nan 0.000 0.603 244 S N -0.147 115.606 115.700 0.087 0.000 2.383 244 S HA 0.022 4.490 4.470 -0.002 0.000 0.227 244 S C 2.105 176.664 174.600 -0.068 0.000 1.026 244 S CA 1.005 59.226 58.200 0.035 0.000 0.981 244 S CB -0.954 62.291 63.200 0.074 0.000 0.818 244 S HN 0.575 nan 8.310 nan 0.000 0.472 245 G N 1.311 109.970 108.800 -0.235 0.000 2.175 245 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.265 245 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.265 245 G C 0.211 175.075 174.900 -0.059 0.000 0.979 245 G CA 0.234 44.998 45.100 -0.560 0.000 0.663 245 G HN 1.458 nan 8.290 nan 0.000 0.533 246 A N 0.409 123.322 122.820 0.155 0.000 2.444 246 A HA 0.653 4.972 4.320 -0.002 0.000 0.273 246 A C -0.167 177.665 177.584 0.414 0.000 1.136 246 A CA -0.315 51.884 52.037 0.270 0.000 0.799 246 A CB 0.575 19.697 19.000 0.204 0.000 1.081 246 A HN 0.131 nan 8.150 nan 0.000 0.509 247 P HA -0.188 nan 4.420 nan 0.000 0.216 247 P C 1.479 178.824 177.300 0.075 0.000 1.150 247 P CA 1.362 64.536 63.100 0.123 0.000 0.843 247 P CB 0.265 31.993 31.700 0.047 0.000 0.787 248 K N -0.196 120.270 120.400 0.110 0.000 2.147 248 K HA -0.071 4.247 4.320 -0.002 0.000 0.205 248 K C 1.946 178.608 176.600 0.103 0.000 1.049 248 K CA 1.360 57.699 56.287 0.087 0.000 0.936 248 K CB -0.955 31.607 32.500 0.102 0.000 0.722 248 K HN -0.055 nan 8.250 nan 0.000 0.446 249 A N 0.638 123.560 122.820 0.170 0.000 1.902 249 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 249 A C 2.024 179.735 177.584 0.213 0.000 1.181 249 A CA 1.544 53.691 52.037 0.183 0.000 0.623 249 A CB -0.760 18.381 19.000 0.235 0.000 0.818 249 A HN 0.354 nan 8.150 nan 0.000 0.443 250 L N 0.372 121.772 121.223 0.296 0.000 1.990 250 L HA -0.220 4.119 4.340 -0.002 0.000 0.213 250 L C 2.364 179.281 176.870 0.077 0.000 1.072 250 L CA 2.860 57.880 54.840 0.299 0.000 0.755 250 L CB -0.825 41.313 42.059 0.132 0.000 0.889 250 L HN 0.644 nan 8.230 nan 0.000 0.432 251 E N -0.980 119.213 120.200 -0.010 0.000 2.058 251 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 251 E C 2.025 178.558 176.600 -0.111 0.000 0.997 251 E CA 1.752 58.108 56.400 -0.073 0.000 0.801 251 E CB -0.195 29.465 29.700 -0.066 0.000 0.746 251 E HN 0.742 nan 8.360 nan 0.000 0.450 252 Q N -0.282 119.457 119.800 -0.101 0.000 2.124 252 Q HA -0.090 4.248 4.340 -0.002 0.000 0.202 252 Q C 2.282 178.079 176.000 -0.338 0.000 0.977 252 Q CA 1.213 56.926 55.803 -0.150 0.000 0.850 252 Q CB -0.251 28.438 28.738 -0.083 0.000 0.901 252 Q HN 0.406 nan 8.270 nan 0.000 0.429 253 G N 1.199 109.612 108.800 -0.645 0.000 2.402 253 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 253 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 253 G C 1.420 175.737 174.900 -0.972 0.000 1.162 253 G CA 0.421 44.583 45.100 -1.563 0.000 0.777 253 G HN 0.167 nan 8.290 nan 0.000 0.539 254 L N -0.255 120.696 121.223 -0.455 0.000 2.131 254 L HA -0.051 4.287 4.340 -0.002 0.000 0.210 254 L C 2.922 179.708 176.870 -0.140 0.000 1.092 254 L CA 1.148 55.901 54.840 -0.145 0.000 0.759 254 L CB -0.220 41.797 42.059 -0.071 0.000 0.903 254 L HN 0.196 nan 8.230 nan 0.000 0.435 255 K N -0.161 120.139 120.400 -0.167 0.000 2.076 255 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 255 K C 2.225 178.760 176.600 -0.108 0.000 1.051 255 K CA 1.083 57.304 56.287 -0.110 0.000 0.949 255 K CB -0.146 32.297 32.500 -0.095 0.000 0.726 255 K HN 0.234 nan 8.250 nan 0.000 0.443 256 A N 1.294 124.013 122.820 -0.168 0.000 2.015 256 A HA -0.055 4.263 4.320 -0.002 0.000 0.219 256 A C 1.147 178.677 177.584 -0.091 0.000 1.163 256 A CA 0.456 52.411 52.037 -0.137 0.000 0.646 256 A CB -0.284 18.612 19.000 -0.172 0.000 0.806 256 A HN 0.155 nan 8.150 nan 0.000 0.448 257 V N 1.096 120.961 119.914 -0.082 0.000 2.673 257 V HA 0.178 4.297 4.120 -0.002 0.000 0.303 257 V C 0.872 176.974 176.094 0.012 0.000 1.046 257 V CA 0.344 62.651 62.300 0.011 0.000 1.126 257 V CB 0.535 32.416 31.823 0.096 0.000 0.934 257 V HN 0.463 nan 8.190 nan 0.000 0.487 258 T N 8.567 123.135 114.554 0.023 0.000 2.937 258 T HA 0.183 4.532 4.350 -0.002 0.000 0.316 258 T C -2.422 172.299 174.700 0.034 0.000 1.079 258 T CA -0.563 61.550 62.100 0.022 0.000 1.131 258 T CB 0.754 69.636 68.868 0.022 0.000 1.000 258 T HN 0.695 nan 8.240 nan 0.000 0.549 259 P HA 0.202 nan 4.420 nan 0.000 0.265 259 P C 0.805 178.130 177.300 0.042 0.000 1.193 259 P CA 0.894 64.019 63.100 0.042 0.000 0.765 259 P CB 0.345 32.069 31.700 0.040 0.000 0.823 260 G N 1.809 110.637 108.800 0.047 0.000 2.217 260 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.246 260 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.246 260 G C 0.715 175.646 174.900 0.052 0.000 0.990 260 G CA -0.119 45.009 45.100 0.046 0.000 0.627 260 G HN 0.874 nan 8.290 nan 0.000 0.522 261 G N -0.549 108.285 108.800 0.057 0.000 2.631 261 G HA2 0.463 4.422 3.960 -0.002 0.000 0.271 261 G HA3 0.463 4.422 3.960 -0.002 0.000 0.271 261 G C 0.014 174.965 174.900 0.084 0.000 1.302 261 G CA 0.144 45.286 45.100 0.069 0.000 1.002 261 G HN 0.479 nan 8.290 nan 0.000 0.519 262 R N -0.879 119.680 120.500 0.098 0.000 2.513 262 R HA 0.484 4.823 4.340 -0.002 0.000 0.301 262 R C -1.552 174.817 176.300 0.116 0.000 0.968 262 R CA -0.410 55.756 56.100 0.110 0.000 0.872 262 R CB 1.921 32.281 30.300 0.099 0.000 1.177 262 R HN 0.283 nan 8.270 nan 0.000 0.444 263 V N 2.626 122.609 119.914 0.115 0.000 2.495 263 V HA 0.431 4.549 4.120 -0.002 0.000 0.298 263 V C -0.218 175.880 176.094 0.006 0.000 1.031 263 V CA -0.678 61.647 62.300 0.042 0.000 0.871 263 V CB 1.999 33.881 31.823 0.098 0.000 0.988 263 V HN 0.738 nan 8.190 nan 0.000 0.432 264 S N 5.344 120.952 115.700 -0.152 0.000 2.454 264 S HA 0.701 5.169 4.470 -0.002 0.000 0.306 264 S C -0.572 173.840 174.600 -0.313 0.000 1.100 264 S CA -0.556 57.540 58.200 -0.173 0.000 1.087 264 S CB 1.286 64.355 63.200 -0.220 0.000 1.019 264 S HN 0.537 nan 8.310 nan 0.000 0.480 265 L N 3.872 124.970 121.223 -0.209 0.000 2.276 265 L HA 0.422 4.761 4.340 -0.002 0.000 0.286 265 L C 0.273 176.989 176.870 -0.257 0.000 1.024 265 L CA -0.354 54.353 54.840 -0.222 0.000 0.826 265 L CB 1.215 43.243 42.059 -0.051 0.000 1.211 265 L HN 0.590 nan 8.230 nan 0.000 0.422 266 L N 2.609 123.585 121.223 -0.411 0.000 2.433 266 L HA 0.461 4.799 4.340 -0.002 0.000 0.200 266 L C 1.421 178.100 176.870 -0.318 0.000 1.059 266 L CA 0.657 55.269 54.840 -0.379 0.000 0.835 266 L CB 0.088 41.805 42.059 -0.571 0.000 1.076 266 L HN 0.530 nan 8.230 nan 0.000 0.481 267 G N 1.160 109.741 108.800 -0.365 0.000 2.414 267 G HA2 0.295 4.254 3.960 -0.002 0.000 0.236 267 G HA3 0.295 4.254 3.960 -0.002 0.000 0.236 267 G C -0.646 173.913 174.900 -0.569 0.000 1.293 267 G CA -0.240 44.637 45.100 -0.373 0.000 0.869 267 G HN 0.206 nan 8.290 nan 0.000 0.556 268 L N 1.327 122.294 121.223 -0.426 0.000 2.289 268 L HA 0.431 4.770 4.340 -0.002 0.000 0.285 268 L C -0.231 176.405 176.870 -0.390 0.000 1.049 268 L CA -0.642 53.991 54.840 -0.345 0.000 0.804 268 L CB 1.235 43.195 42.059 -0.166 0.000 1.195 268 L HN 0.381 nan 8.230 nan 0.000 0.428 269 F N 2.771 122.721 119.950 0.001 0.000 2.378 269 F HA 0.336 4.862 4.527 -0.002 0.000 0.325 269 F C -0.807 174.999 175.800 0.011 0.000 1.097 269 F CA -1.179 56.830 58.000 0.015 0.000 1.079 269 F CB 0.308 39.319 39.000 0.018 0.000 1.240 269 F HN 0.432 nan 8.300 nan 0.000 0.519 270 P HA -0.045 nan 4.420 nan 0.000 0.225 270 P C -0.537 176.820 177.300 0.096 0.000 1.156 270 P CA 0.976 64.143 63.100 0.110 0.000 0.787 270 P CB 0.338 32.101 31.700 0.105 0.000 0.802 271 R N -1.109 119.461 120.500 0.116 0.000 2.710 271 R HA 0.355 4.694 4.340 -0.002 0.000 0.270 271 R C -0.968 175.368 176.300 0.061 0.000 1.021 271 R CA -0.835 55.307 56.100 0.071 0.000 0.889 271 R CB 1.019 31.350 30.300 0.051 0.000 1.243 271 R HN -0.197 nan 8.270 nan 0.000 0.464 272 E N 0.902 121.119 120.200 0.029 0.000 2.467 272 E HA 0.104 4.453 4.350 -0.002 0.000 0.264 272 E C -0.481 176.094 176.600 -0.042 0.000 1.020 272 E CA 0.264 56.663 56.400 -0.002 0.000 0.945 272 E CB 0.942 30.645 29.700 0.005 0.000 0.942 272 E HN 0.253 nan 8.360 nan 0.000 0.449 273 V N 2.472 122.331 119.914 -0.091 0.000 2.604 273 V HA 0.202 4.320 4.120 -0.002 0.000 0.305 273 V C -0.058 175.985 176.094 -0.086 0.000 1.043 273 V CA -0.789 61.418 62.300 -0.154 0.000 0.888 273 V CB 2.241 33.829 31.823 -0.393 0.000 0.995 273 V HN 0.632 nan 8.190 nan 0.000 0.429 274 T N 6.165 120.677 114.554 -0.070 0.000 2.743 274 T HA 0.575 4.923 4.350 -0.002 0.000 0.292 274 T C -0.416 174.243 174.700 -0.068 0.000 0.972 274 T CA -0.115 61.967 62.100 -0.030 0.000 0.967 274 T CB 0.158 69.016 68.868 -0.016 0.000 0.926 274 T HN 0.265 nan 8.240 nan 0.000 0.459 275 I N 2.689 123.223 120.570 -0.060 0.000 2.569 275 I HA 0.259 4.428 4.170 -0.002 0.000 0.296 275 I C 0.360 176.380 176.117 -0.161 0.000 1.028 275 I CA -1.010 60.152 61.300 -0.229 0.000 1.082 275 I CB 1.935 39.576 38.000 -0.598 0.000 1.264 275 I HN 0.531 nan 8.210 nan 0.000 0.429 276 D N 5.242 125.539 120.400 -0.172 0.000 2.598 276 D HA 0.030 4.669 4.640 -0.002 0.000 0.231 276 D C 1.215 177.397 176.300 -0.197 0.000 1.127 276 D CA 0.184 54.115 54.000 -0.115 0.000 1.126 276 D CB -0.180 40.566 40.800 -0.090 0.000 1.124 276 D HN 0.259 nan 8.370 nan 0.000 0.485 277 F N 1.384 121.275 119.950 -0.098 0.000 2.039 277 F HA -0.378 4.148 4.527 -0.002 0.000 0.296 277 F C 2.202 177.880 175.800 -0.202 0.000 1.119 277 F CA 1.572 59.498 58.000 -0.123 0.000 1.211 277 F CB -0.631 38.304 39.000 -0.108 0.000 0.956 277 F HN 0.294 nan 8.300 nan 0.000 0.496 278 N N 0.212 118.851 118.700 -0.101 0.000 2.036 278 N HA -0.201 4.538 4.740 -0.002 0.000 0.195 278 N C 1.399 176.546 175.510 -0.605 0.000 1.037 278 N CA 1.827 54.587 53.050 -0.485 0.000 0.855 278 N CB -0.823 37.346 38.487 -0.531 0.000 1.033 278 N HN 0.384 nan 8.380 nan 0.000 0.423 279 N N 0.072 118.607 118.700 -0.274 0.000 2.416 279 N HA 0.073 4.812 4.740 -0.002 0.000 0.177 279 N C 1.406 176.891 175.510 -0.041 0.000 1.036 279 N CA 0.352 53.361 53.050 -0.067 0.000 0.901 279 N CB 0.365 38.897 38.487 0.076 0.000 0.976 279 N HN 0.279 nan 8.380 nan 0.000 0.444 280 L N -0.218 120.940 121.223 -0.108 0.000 2.515 280 L HA 0.278 4.617 4.340 -0.002 0.000 0.223 280 L C 1.636 178.457 176.870 -0.082 0.000 1.079 280 L CA 0.359 55.143 54.840 -0.095 0.000 0.857 280 L CB 0.329 42.300 42.059 -0.146 0.000 1.050 280 L HN -0.011 nan 8.230 nan 0.000 0.476 281 I N -1.572 118.942 120.570 -0.092 0.000 4.338 281 I HA 0.036 4.205 4.170 -0.002 0.000 0.315 281 I C 1.810 177.925 176.117 -0.002 0.000 1.262 281 I CA 0.345 61.627 61.300 -0.030 0.000 1.298 281 I CB 0.843 38.842 38.000 -0.001 0.000 1.257 281 I HN 0.026 nan 8.210 nan 0.000 0.444 282 I N 0.066 120.598 120.570 -0.063 0.000 2.685 282 I HA -0.059 4.110 4.170 -0.002 0.000 0.251 282 I C 1.697 177.816 176.117 0.003 0.000 1.102 282 I CA 0.949 62.205 61.300 -0.075 0.000 1.442 282 I CB 0.037 37.933 38.000 -0.173 0.000 1.194 282 I HN 0.006 nan 8.210 nan 0.000 0.448 283 F N 1.406 121.374 119.950 0.029 0.000 2.661 283 F HA 0.023 4.548 4.527 -0.002 0.000 0.298 283 F C 1.933 177.742 175.800 0.015 0.000 1.137 283 F CA 0.611 58.622 58.000 0.019 0.000 1.454 283 F CB -0.786 38.221 39.000 0.013 0.000 1.103 283 F HN -0.059 nan 8.300 nan 0.000 0.577 284 K N 0.404 120.895 120.400 0.150 0.000 2.426 284 K HA 0.394 4.712 4.320 -0.002 0.000 0.193 284 K C 1.078 177.723 176.600 0.076 0.000 1.028 284 K CA 0.571 56.915 56.287 0.096 0.000 1.047 284 K CB -0.016 32.521 32.500 0.062 0.000 0.821 284 K HN 0.037 nan 8.250 nan 0.000 0.513 285 A N 1.806 124.671 122.820 0.076 0.000 2.640 285 A HA -0.191 4.128 4.320 -0.002 0.000 0.300 285 A C 0.036 177.649 177.584 0.049 0.000 1.499 285 A CA 0.493 52.566 52.037 0.060 0.000 0.759 285 A CB -2.280 16.757 19.000 0.061 0.000 1.048 285 A HN 0.293 nan 8.150 nan 0.000 0.450 286 L N -0.332 120.919 121.223 0.047 0.000 2.395 286 L HA 0.417 4.756 4.340 -0.002 0.000 0.269 286 L C 0.904 177.796 176.870 0.037 0.000 1.133 286 L CA -0.180 54.690 54.840 0.050 0.000 0.812 286 L CB 1.112 43.205 42.059 0.056 0.000 1.125 286 L HN 0.648 nan 8.230 nan 0.000 0.452 287 E N 1.912 122.137 120.200 0.041 0.000 2.156 287 E HA 0.449 4.797 4.350 -0.002 0.000 0.279 287 E C -1.640 174.968 176.600 0.013 0.000 0.965 287 E CA -0.579 55.822 56.400 0.001 0.000 0.789 287 E CB 1.718 31.433 29.700 0.025 0.000 1.098 287 E HN 0.291 nan 8.360 nan 0.000 0.397 288 V N 5.228 125.102 119.914 -0.067 0.000 2.483 288 V HA 0.283 4.401 4.120 -0.002 0.000 0.297 288 V C -1.293 174.754 176.094 -0.080 0.000 1.027 288 V CA -0.834 61.467 62.300 0.002 0.000 0.855 288 V CB 1.433 33.275 31.823 0.030 0.000 0.995 288 V HN 0.695 nan 8.190 nan 0.000 0.424 289 H N 2.106 121.172 119.070 -0.006 0.000 2.489 289 H HA 0.630 5.185 4.556 -0.002 0.000 0.343 289 H C 0.583 175.896 175.328 -0.025 0.000 1.086 289 H CA -0.213 55.832 56.048 -0.004 0.000 1.198 289 H CB 1.673 31.431 29.762 -0.006 0.000 1.490 289 H HN 0.812 nan 8.280 nan 0.000 0.504 290 G N 2.936 111.812 108.800 0.127 0.000 2.365 290 G HA2 0.331 4.289 3.960 -0.002 0.000 0.249 290 G HA3 0.331 4.289 3.960 -0.002 0.000 0.249 290 G C -0.470 174.474 174.900 0.073 0.000 1.288 290 G CA -0.284 44.861 45.100 0.074 0.000 0.887 290 G HN 0.469 nan 8.290 nan 0.000 0.524 291 I N 1.675 122.247 120.570 0.003 0.000 2.389 291 I HA 0.478 4.647 4.170 -0.002 0.000 0.288 291 I C 0.174 176.287 176.117 -0.006 0.000 0.999 291 I CA -0.316 60.978 61.300 -0.011 0.000 1.129 291 I CB 1.300 39.238 38.000 -0.103 0.000 1.288 291 I HN 0.409 nan 8.210 nan 0.000 0.444 292 T N 3.380 117.970 114.554 0.060 0.000 2.923 292 T HA 0.675 5.024 4.350 -0.002 0.000 0.311 292 T C 0.093 174.871 174.700 0.130 0.000 1.183 292 T CA 0.618 62.754 62.100 0.060 0.000 1.020 292 T CB 1.658 70.550 68.868 0.040 0.000 1.165 292 T HN 1.132 nan 8.240 nan 0.000 0.482 293 G N 3.385 112.266 108.800 0.136 0.000 2.575 293 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.267 293 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.267 293 G C -0.713 174.247 174.900 0.100 0.000 1.264 293 G CA 0.196 45.429 45.100 0.222 0.000 0.935 293 G HN 0.908 nan 8.290 nan 0.000 0.568 294 R N -1.265 119.299 120.500 0.107 0.000 2.668 294 R HA 0.455 4.793 4.340 -0.002 0.000 0.272 294 R C -1.361 174.951 176.300 0.020 0.000 1.019 294 R CA -0.933 55.182 56.100 0.026 0.000 0.894 294 R CB 1.378 31.644 30.300 -0.055 0.000 1.228 294 R HN 0.638 nan 8.270 nan 0.000 0.460 295 H N 2.359 121.381 119.070 -0.079 0.000 3.015 295 H HA 0.159 4.713 4.556 -0.002 0.000 0.268 295 H C -0.240 175.034 175.328 -0.090 0.000 1.113 295 H CA -0.022 56.008 56.048 -0.031 0.000 1.479 295 H CB 0.223 29.948 29.762 -0.061 0.000 1.493 295 H HN 0.139 nan 8.280 nan 0.000 0.486 296 L N 3.955 125.037 121.223 -0.236 0.000 2.433 296 L HA 0.022 4.361 4.340 -0.002 0.000 0.284 296 L C -0.075 176.519 176.870 -0.462 0.000 1.120 296 L CA 0.312 54.638 54.840 -0.856 0.000 0.879 296 L CB 0.168 41.304 42.059 -1.538 0.000 1.232 296 L HN 0.800 nan 8.230 nan 0.000 0.454 297 W N 0.439 121.800 121.300 0.103 0.000 1.780 297 W HA 0.166 4.824 4.660 -0.003 0.000 0.256 297 W C 1.597 178.273 176.519 0.262 0.000 0.844 297 W CA -0.343 57.077 57.345 0.125 0.000 1.227 297 W CB 0.551 30.096 29.460 0.142 0.000 1.006 297 W HN 0.407 nan 8.180 nan 0.000 0.493 298 E N 0.182 120.641 120.200 0.431 0.000 2.070 298 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 298 E C 1.944 178.694 176.600 0.249 0.000 1.004 298 E CA 2.504 59.111 56.400 0.346 0.000 0.805 298 E CB -0.546 29.251 29.700 0.162 0.000 0.744 298 E HN -0.017 nan 8.360 nan 0.000 0.451 299 T N -0.585 114.056 114.554 0.146 0.000 2.833 299 T HA -0.151 4.197 4.350 -0.002 0.000 0.269 299 T C 1.113 175.768 174.700 -0.074 0.000 1.054 299 T CA 1.201 63.295 62.100 -0.010 0.000 1.135 299 T CB -0.301 68.532 68.868 -0.059 0.000 0.869 299 T HN 0.310 nan 8.240 nan 0.000 0.466 300 W N -0.034 121.127 121.300 -0.232 0.000 2.476 300 W HA 0.159 4.818 4.660 -0.002 0.000 0.281 300 W C 1.797 178.041 176.519 -0.458 0.000 1.230 300 W CA -0.090 56.876 57.345 -0.631 0.000 1.287 300 W CB -0.528 28.143 29.460 -1.314 0.000 1.108 300 W HN 0.293 nan 8.180 nan 0.000 0.567 301 Y N 0.289 120.673 120.300 0.140 0.000 2.128 301 Y HA -0.282 4.266 4.550 -0.002 0.000 0.284 301 Y C 2.582 178.574 175.900 0.153 0.000 1.154 301 Y CA 2.140 60.421 58.100 0.302 0.000 1.149 301 Y CB -1.277 37.363 38.460 0.300 0.000 0.976 301 Y HN -0.216 nan 8.280 nan 0.000 0.505 302 T N -0.626 114.055 114.554 0.212 0.000 2.720 302 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 302 T C 2.102 176.814 174.700 0.019 0.000 1.037 302 T CA 1.569 63.718 62.100 0.082 0.000 1.144 302 T CB -0.774 68.100 68.868 0.010 0.000 0.864 302 T HN 0.104 nan 8.240 nan 0.000 0.444 303 V N 1.008 120.886 119.914 -0.060 0.000 2.270 303 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 303 V C 2.724 178.808 176.094 -0.016 0.000 1.043 303 V CA 1.886 64.116 62.300 -0.116 0.000 1.014 303 V CB -0.918 30.715 31.823 -0.316 0.000 0.645 303 V HN 0.474 nan 8.190 nan 0.000 0.447 304 S N -0.000 115.743 115.700 0.071 0.000 2.381 304 S HA -0.301 4.167 4.470 -0.002 0.000 0.230 304 S C 2.243 176.939 174.600 0.159 0.000 1.052 304 S CA 2.585 60.909 58.200 0.207 0.000 1.068 304 S CB -0.389 63.066 63.200 0.424 0.000 0.918 304 S HN 0.752 nan 8.310 nan 0.000 0.448 305 S N -0.222 115.566 115.700 0.147 0.000 2.458 305 S HA 0.199 4.668 4.470 -0.002 0.000 0.223 305 S C 1.846 176.485 174.600 0.065 0.000 1.019 305 S CA 0.301 58.573 58.200 0.119 0.000 0.937 305 S CB -0.366 62.918 63.200 0.139 0.000 0.788 305 S HN 0.543 nan 8.310 nan 0.000 0.511 306 L N 0.861 122.104 121.223 0.033 0.000 2.046 306 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 306 L C 2.481 179.340 176.870 -0.018 0.000 1.077 306 L CA 1.288 56.125 54.840 -0.005 0.000 0.747 306 L CB -0.564 41.474 42.059 -0.035 0.000 0.896 306 L HN 0.347 nan 8.230 nan 0.000 0.432 307 I N -0.578 119.984 120.570 -0.013 0.000 2.099 307 I HA -0.300 3.868 4.170 -0.002 0.000 0.239 307 I C 2.569 178.707 176.117 0.036 0.000 1.066 307 I CA 1.197 62.486 61.300 -0.018 0.000 1.324 307 I CB -0.331 37.685 38.000 0.026 0.000 1.037 307 I HN 0.343 nan 8.210 nan 0.000 0.401 308 Q N 0.381 120.226 119.800 0.076 0.000 2.439 308 Q HA -0.148 4.191 4.340 -0.002 0.000 0.211 308 Q C 2.249 178.285 176.000 0.059 0.000 0.978 308 Q CA 1.621 57.476 55.803 0.087 0.000 0.897 308 Q CB -0.445 28.352 28.738 0.097 0.000 0.956 308 Q HN 0.634 nan 8.270 nan 0.000 0.483 309 S N -1.491 114.231 115.700 0.037 0.000 2.522 309 S HA 0.121 4.590 4.470 -0.002 0.000 0.227 309 S C 1.583 176.192 174.600 0.014 0.000 0.986 309 S CA 0.777 58.992 58.200 0.024 0.000 0.929 309 S CB 0.163 63.371 63.200 0.013 0.000 0.769 309 S HN 0.459 nan 8.310 nan 0.000 0.529 310 G N 1.705 110.511 108.800 0.011 0.000 2.234 310 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 310 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 310 G C 0.961 175.848 174.900 -0.022 0.000 0.987 310 G CA 0.548 45.650 45.100 0.003 0.000 0.625 310 G HN 0.483 nan 8.290 nan 0.000 0.532 311 K N -0.028 120.354 120.400 -0.030 0.000 2.400 311 K HA 0.297 4.616 4.320 -0.002 0.000 0.194 311 K C 1.287 177.851 176.600 -0.061 0.000 1.033 311 K CA 0.058 56.323 56.287 -0.038 0.000 1.021 311 K CB 0.173 32.656 32.500 -0.028 0.000 0.808 311 K HN 0.482 nan 8.250 nan 0.000 0.505 312 L N 2.820 123.990 121.223 -0.089 0.000 2.385 312 L HA 0.099 4.438 4.340 -0.002 0.000 0.281 312 L C 0.563 177.348 176.870 -0.141 0.000 1.106 312 L CA -0.420 54.344 54.840 -0.125 0.000 0.856 312 L CB 0.023 41.980 42.059 -0.171 0.000 1.186 312 L HN -0.063 nan 8.230 nan 0.000 0.453 313 N N 4.116 122.747 118.700 -0.115 0.000 3.050 313 N HA 0.111 4.849 4.740 -0.002 0.000 0.289 313 N C 0.801 176.240 175.510 -0.118 0.000 1.209 313 N CA 0.101 53.089 53.050 -0.102 0.000 1.154 313 N CB 0.279 38.721 38.487 -0.075 0.000 1.444 313 N HN 0.601 nan 8.380 nan 0.000 0.529 314 L N -0.267 120.855 121.223 -0.168 0.000 2.270 314 L HA 0.016 4.354 4.340 -0.002 0.000 0.210 314 L C 1.189 178.025 176.870 -0.056 0.000 1.104 314 L CA 0.491 55.224 54.840 -0.178 0.000 0.804 314 L CB 0.018 41.834 42.059 -0.405 0.000 0.937 314 L HN 0.239 nan 8.230 nan 0.000 0.450 315 D N 0.374 120.775 120.400 0.003 0.000 2.149 315 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 315 D C -0.505 175.808 176.300 0.022 0.000 0.972 315 D CA 1.064 55.108 54.000 0.073 0.000 0.835 315 D CB -1.213 39.642 40.800 0.091 0.000 0.966 315 D HN 0.239 nan 8.370 nan 0.000 0.476 316 P HA -0.033 nan 4.420 nan 0.000 0.223 316 P C 1.441 178.714 177.300 -0.044 0.000 1.144 316 P CA 0.720 63.800 63.100 -0.033 0.000 0.783 316 P CB -0.009 31.657 31.700 -0.057 0.000 0.771 317 I N -1.693 118.851 120.570 -0.044 0.000 2.703 317 I HA -0.034 4.135 4.170 -0.002 0.000 0.259 317 I C 1.142 177.255 176.117 -0.008 0.000 1.151 317 I CA 0.304 61.572 61.300 -0.054 0.000 1.470 317 I CB -0.143 37.809 38.000 -0.080 0.000 1.112 317 I HN -0.195 nan 8.210 nan 0.000 0.437 318 I N 2.376 122.961 120.570 0.026 0.000 2.372 318 I HA -0.056 4.113 4.170 -0.002 0.000 0.298 318 I C 1.505 177.651 176.117 0.048 0.000 1.137 318 I CA 0.164 61.495 61.300 0.052 0.000 1.314 318 I CB 0.579 38.641 38.000 0.102 0.000 1.444 318 I HN 0.242 nan 8.210 nan 0.000 0.541 319 T N 1.355 115.963 114.554 0.091 0.000 3.039 319 T HA 0.131 4.480 4.350 -0.002 0.000 0.250 319 T C 0.715 175.339 174.700 -0.126 0.000 1.052 319 T CA 0.428 62.587 62.100 0.098 0.000 1.125 319 T CB 0.132 69.221 68.868 0.367 0.000 0.908 319 T HN 0.413 nan 8.240 nan 0.000 0.473 320 H N 1.332 120.355 119.070 -0.079 0.000 2.823 320 H HA 0.463 5.019 4.556 -0.001 0.000 0.332 320 H C -1.013 174.157 175.328 -0.264 0.000 0.980 320 H CA -0.787 55.139 56.048 -0.203 0.000 1.286 320 H CB 1.542 31.223 29.762 -0.135 0.000 1.541 320 H HN 0.211 nan 8.280 nan 0.000 0.521 321 K N 3.595 123.848 120.400 -0.245 0.000 2.323 321 K HA 0.343 4.661 4.320 -0.002 0.000 0.259 321 K C -1.169 175.290 176.600 -0.234 0.000 0.947 321 K CA -0.687 55.567 56.287 -0.054 0.000 0.819 321 K CB 1.933 34.558 32.500 0.209 0.000 1.109 321 K HN 0.356 nan 8.250 nan 0.000 0.429 322 Y N 1.299 121.732 120.300 0.220 0.000 2.420 322 Y HA 0.280 4.829 4.550 -0.001 0.000 0.334 322 Y C 0.155 176.266 175.900 0.352 0.000 1.094 322 Y CA -0.760 57.502 58.100 0.269 0.000 1.126 322 Y CB 1.556 40.236 38.460 0.367 0.000 1.217 322 Y HN 0.232 nan 8.280 nan 0.000 0.462 323 K N 2.165 122.781 120.400 0.361 0.000 2.211 323 K HA 0.532 4.850 4.320 -0.002 0.000 0.275 323 K C 0.396 177.067 176.600 0.117 0.000 1.024 323 K CA -0.226 56.192 56.287 0.218 0.000 0.887 323 K CB 1.183 33.746 32.500 0.106 0.000 1.084 323 K HN 0.929 nan 8.250 nan 0.000 0.463 324 G N 1.929 110.692 108.800 -0.062 0.000 2.740 324 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.250 324 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.250 324 G C -0.090 174.578 174.900 -0.387 0.000 1.358 324 G CA -0.358 44.531 45.100 -0.351 0.000 0.897 324 G HN 0.538 nan 8.290 nan 0.000 0.567 325 F N 0.176 120.005 119.950 -0.202 0.000 2.695 325 F HA 0.236 4.762 4.527 -0.002 0.000 0.303 325 F C 2.209 177.953 175.800 -0.093 0.000 1.091 325 F CA 0.338 58.069 58.000 -0.447 0.000 1.300 325 F CB 0.142 38.825 39.000 -0.528 0.000 1.071 325 F HN 0.362 nan 8.300 nan 0.000 0.578 326 D N 0.740 121.249 120.400 0.181 0.000 2.182 326 D HA -0.144 4.494 4.640 -0.002 0.000 0.201 326 D C 1.367 177.759 176.300 0.153 0.000 0.986 326 D CA 1.167 55.288 54.000 0.201 0.000 0.847 326 D CB -0.104 40.776 40.800 0.133 0.000 0.942 326 D HN 0.265 nan 8.370 nan 0.000 0.467 327 K N 0.922 121.379 120.400 0.095 0.000 2.596 327 K HA 0.054 4.373 4.320 -0.002 0.000 0.211 327 K C 1.264 177.782 176.600 -0.137 0.000 1.046 327 K CA -0.323 55.930 56.287 -0.056 0.000 1.202 327 K CB -0.203 32.261 32.500 -0.059 0.000 0.925 327 K HN 0.234 nan 8.250 nan 0.000 0.486 328 F N 0.472 120.398 119.950 -0.041 0.000 2.216 328 F HA -0.075 4.451 4.527 -0.002 0.000 0.300 328 F C 1.597 177.508 175.800 0.185 0.000 1.085 328 F CA 0.874 58.931 58.000 0.095 0.000 1.326 328 F CB -0.352 38.651 39.000 0.004 0.000 1.027 328 F HN -0.005 nan 8.300 nan 0.000 0.497 329 E N 0.846 120.563 120.200 -0.805 0.000 2.051 329 E HA -0.266 4.082 4.350 -0.002 0.000 0.192 329 E C 2.130 178.669 176.600 -0.101 0.000 0.991 329 E CA 1.508 57.691 56.400 -0.361 0.000 0.799 329 E CB -0.509 28.918 29.700 -0.455 0.000 0.748 329 E HN 0.707 nan 8.360 nan 0.000 0.449 330 E N 0.848 120.964 120.200 -0.141 0.000 2.118 330 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 330 E C 2.023 178.582 176.600 -0.069 0.000 0.992 330 E CA 1.020 57.385 56.400 -0.058 0.000 0.804 330 E CB -0.021 29.661 29.700 -0.030 0.000 0.741 330 E HN 0.194 nan 8.360 nan 0.000 0.458 331 A N 0.298 122.998 122.820 -0.199 0.000 1.873 331 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 331 A C 1.895 179.311 177.584 -0.279 0.000 1.186 331 A CA 1.193 53.055 52.037 -0.292 0.000 0.616 331 A CB -0.859 17.794 19.000 -0.578 0.000 0.823 331 A HN 0.335 nan 8.150 nan 0.000 0.442 332 F N -0.216 119.562 119.950 -0.287 0.000 2.146 332 F HA -0.105 4.420 4.527 -0.002 0.000 0.298 332 F C 2.436 178.156 175.800 -0.134 0.000 1.096 332 F CA 1.693 59.483 58.000 -0.351 0.000 1.275 332 F CB -0.287 38.146 39.000 -0.944 0.000 1.008 332 F HN 0.243 nan 8.300 nan 0.000 0.480 333 E N 0.754 121.050 120.200 0.160 0.000 2.110 333 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 333 E C 2.070 178.710 176.600 0.066 0.000 0.988 333 E CA 1.173 57.674 56.400 0.169 0.000 0.804 333 E CB -0.498 29.309 29.700 0.179 0.000 0.745 333 E HN 0.390 nan 8.360 nan 0.000 0.458 334 L N -0.485 120.731 121.223 -0.011 0.000 2.201 334 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 334 L C 2.521 179.337 176.870 -0.089 0.000 1.105 334 L CA 0.846 55.639 54.840 -0.077 0.000 0.775 334 L CB -0.283 41.676 42.059 -0.166 0.000 0.913 334 L HN 0.276 nan 8.230 nan 0.000 0.440 335 M N -1.100 118.451 119.600 -0.081 0.000 2.073 335 M HA -0.184 4.295 4.480 -0.002 0.000 0.259 335 M C 2.399 178.719 176.300 0.032 0.000 1.079 335 M CA 1.468 56.734 55.300 -0.056 0.000 1.131 335 M CB -0.344 32.198 32.600 -0.097 0.000 1.316 335 M HN 0.063 nan 8.290 nan 0.000 0.415 336 R N -0.057 120.502 120.500 0.099 0.000 2.224 336 R HA -0.260 4.078 4.340 -0.002 0.000 0.255 336 R C 1.741 178.110 176.300 0.115 0.000 1.130 336 R CA 2.138 58.330 56.100 0.153 0.000 0.957 336 R CB -0.688 29.751 30.300 0.232 0.000 0.907 336 R HN 0.470 nan 8.270 nan 0.000 0.446 337 A N -0.380 122.489 122.820 0.083 0.000 2.252 337 A HA 0.166 4.485 4.320 -0.002 0.000 0.207 337 A C 1.296 178.910 177.584 0.049 0.000 1.194 337 A CA 0.924 52.996 52.037 0.058 0.000 0.809 337 A CB -0.278 18.739 19.000 0.029 0.000 0.814 337 A HN 0.610 nan 8.150 nan 0.000 0.482 338 G N -0.445 108.393 108.800 0.065 0.000 2.203 338 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.263 338 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.263 338 G C 0.725 175.719 174.900 0.157 0.000 1.012 338 G CA 0.893 46.056 45.100 0.104 0.000 0.749 338 G HN 0.563 nan 8.290 nan 0.000 0.512 339 K N 0.180 120.600 120.400 0.034 0.000 2.387 339 K HA 0.187 4.506 4.320 -0.002 0.000 0.198 339 K C 1.146 177.778 176.600 0.054 0.000 1.022 339 K CA 0.876 57.085 56.287 -0.131 0.000 1.128 339 K CB 0.338 32.699 32.500 -0.232 0.000 0.853 339 K HN 0.608 nan 8.250 nan 0.000 0.523 340 T N -3.703 110.957 114.554 0.176 0.000 2.924 340 T HA 0.572 4.921 4.350 -0.002 0.000 0.291 340 T C 0.759 175.579 174.700 0.199 0.000 1.045 340 T CA -0.940 61.233 62.100 0.121 0.000 1.015 340 T CB 2.114 70.882 68.868 -0.167 0.000 1.103 340 T HN 0.036 nan 8.240 nan 0.000 0.496 341 G N 1.004 109.905 108.800 0.169 0.000 3.348 341 G HA2 0.381 4.340 3.960 -0.002 0.000 0.180 341 G HA3 0.381 4.340 3.960 -0.002 0.000 0.180 341 G C -0.312 174.588 174.900 -0.000 0.000 1.915 341 G CA -0.643 44.479 45.100 0.036 0.000 0.937 341 G HN 0.766 nan 8.290 nan 0.000 0.564 342 K N 0.223 120.617 120.400 -0.010 0.000 2.174 342 K HA 0.479 4.797 4.320 -0.002 0.000 0.275 342 K C -1.096 175.487 176.600 -0.029 0.000 1.015 342 K CA -0.257 56.009 56.287 -0.035 0.000 0.933 342 K CB 2.181 34.659 32.500 -0.037 0.000 1.025 342 K HN 0.057 nan 8.250 nan 0.000 0.463 343 V N 3.621 123.470 119.914 -0.109 0.000 2.357 343 V HA 0.204 4.322 4.120 -0.002 0.000 0.284 343 V C -0.251 175.661 176.094 -0.304 0.000 1.018 343 V CA -0.890 61.303 62.300 -0.178 0.000 0.841 343 V CB 1.571 33.215 31.823 -0.299 0.000 0.991 343 V HN 0.408 nan 8.190 nan 0.000 0.437 344 V N 5.576 125.325 119.914 -0.275 0.000 2.384 344 V HA 0.461 4.580 4.120 -0.002 0.000 0.287 344 V C -0.424 175.415 176.094 -0.424 0.000 1.020 344 V CA -0.565 61.504 62.300 -0.384 0.000 0.850 344 V CB 1.286 32.875 31.823 -0.390 0.000 0.987 344 V HN 0.612 nan 8.190 nan 0.000 0.436 345 F N 4.649 124.474 119.950 -0.209 0.000 2.445 345 F HA 0.482 5.008 4.527 -0.002 0.000 0.359 345 F C 0.159 175.725 175.800 -0.391 0.000 1.101 345 F CA -0.981 56.924 58.000 -0.159 0.000 1.177 345 F CB 0.453 39.431 39.000 -0.037 0.000 1.110 345 F HN 0.344 nan 8.300 nan 0.000 0.522 346 F N 5.263 125.308 119.950 0.159 0.000 2.351 346 F HA 0.310 4.836 4.527 -0.002 0.000 0.362 346 F C -1.471 174.256 175.800 -0.122 0.000 1.131 346 F CA -2.128 55.899 58.000 0.045 0.000 1.187 346 F CB 0.433 39.456 39.000 0.038 0.000 1.434 346 F HN 0.330 nan 8.300 nan 0.000 0.553 347 P HA -0.175 nan 4.420 nan 0.000 0.220 347 P C 0.221 177.371 177.300 -0.248 0.000 1.144 347 P CA 1.651 64.421 63.100 -0.549 0.000 0.800 347 P CB 0.003 31.396 31.700 -0.513 0.000 0.772 348 H N -1.627 117.469 119.070 0.043 0.000 2.481 348 H HA 0.261 4.815 4.556 -0.003 0.000 0.273 348 H C 0.183 175.523 175.328 0.020 0.000 1.145 348 H CA -0.684 55.385 56.048 0.036 0.000 0.964 348 H CB -0.154 29.620 29.762 0.020 0.000 1.722 348 H HN -0.218 nan 8.280 nan 0.000 0.573 349 K N 0.000 120.455 120.400 0.091 0.000 2.780 349 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 349 K CA 0.000 56.317 56.287 0.050 0.000 0.838 349 K CB 0.000 32.508 32.500 0.014 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543