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 2wpe_1_C DATA FIRST_RESID 3 DATA SEQUENCE KAFDLVVIGA GSGGLEAGWN AATLYGKRVA VVDVQTSHGP PFYAALGGTc DATA SEQUENCE VNVGcVPKKL MVTGAQYMDH LRESAGFGWE FDGSSVKANW KKLIAAKNEA DATA SEQUENCE VLDINKSYEG MFNDTEGLDF FLGWGSLESK NVVVVRETAD PKSAVKERLQ DATA SEQUENCE ADHILLATGS WPQMPAIPGI EHCISSNEAF YLPEPPRRVL TVGGGFISVE DATA SEQUENCE FAGIFNAYKP PGGKVTLCYR NNLILRGFDE TIREEVTKQL TANGIEIMTN DATA SEQUENCE ENPAKVSLNT DGSKHVTFES GKTLDVDVVM MAIGRIPRTN DLQLGNVGVK DATA SEQUENCE LTPKGGVQVD EFSRTNVPNI YAIGDITDRL MLTPVAINEG AALVDTVFGN DATA SEQUENCE KPRKTDHTRV ASAVFSIPPI GTCGLIEEVA AKEFEKVAVY MSSFTPLMHN DATA SEQUENCE ISGSKYKKFV AKIVTNHSDG TVLGVHLLGD GAPEIIQAVG VCLRLNAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPSYYYVKGE KMEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 3 K CB 0.000 32.344 32.500 -0.261 0.000 1.064 4 A N 0.279 122.966 122.820 -0.222 0.000 2.313 4 A HA 0.948 5.269 4.320 0.002 0.000 0.323 4 A C -1.495 175.868 177.584 -0.368 0.000 1.133 4 A CA -0.336 51.644 52.037 -0.094 0.000 0.847 4 A CB 0.477 19.439 19.000 -0.064 0.000 1.308 4 A HN 0.386 nan 8.150 nan 0.000 0.475 5 F N -1.080 118.894 119.950 0.040 0.000 2.703 5 F HA 0.268 4.796 4.527 0.002 0.000 0.308 5 F C 0.459 176.293 175.800 0.056 0.000 1.126 5 F CA -0.698 57.334 58.000 0.054 0.000 0.959 5 F CB 1.829 40.882 39.000 0.088 0.000 1.297 5 F HN 0.634 nan 8.300 nan 0.000 0.441 6 D N 0.578 121.116 120.400 0.230 0.000 2.117 6 D HA -0.018 4.623 4.640 0.002 0.000 0.198 6 D C 0.023 176.491 176.300 0.280 0.000 0.982 6 D CA 1.632 55.718 54.000 0.144 0.000 0.828 6 D CB 0.474 41.212 40.800 -0.103 0.000 0.967 6 D HN 0.065 nan 8.370 nan 0.000 0.464 7 L N 0.876 122.255 121.223 0.261 0.000 2.409 7 L HA 0.298 4.639 4.340 0.002 0.000 0.272 7 L C -1.184 175.796 176.870 0.183 0.000 0.980 7 L CA -0.783 54.229 54.840 0.287 0.000 0.826 7 L CB 2.278 44.498 42.059 0.268 0.000 1.268 7 L HN -0.346 nan 8.230 nan 0.000 0.407 8 V N 5.598 125.608 119.914 0.160 0.000 2.384 8 V HA 0.544 4.665 4.120 0.002 0.000 0.287 8 V C -0.391 175.759 176.094 0.093 0.000 1.020 8 V CA -0.731 61.595 62.300 0.043 0.000 0.850 8 V CB 1.808 33.632 31.823 0.000 0.000 0.987 8 V HN 0.470 nan 8.190 nan 0.000 0.436 9 V N 6.518 126.475 119.914 0.071 0.000 2.370 9 V HA 0.459 4.580 4.120 0.002 0.000 0.283 9 V C -0.016 176.112 176.094 0.058 0.000 1.023 9 V CA -0.409 61.952 62.300 0.101 0.000 0.857 9 V CB 1.586 33.490 31.823 0.136 0.000 0.985 9 V HN 0.686 nan 8.190 nan 0.000 0.443 10 I N 4.684 125.288 120.570 0.057 0.000 2.301 10 I HA 0.648 4.819 4.170 0.002 0.000 0.292 10 I C 0.840 176.979 176.117 0.036 0.000 1.046 10 I CA 0.013 61.326 61.300 0.022 0.000 1.282 10 I CB 0.807 38.817 38.000 0.016 0.000 1.409 10 I HN 0.867 nan 8.210 nan 0.000 0.484 11 G N 4.535 113.347 108.800 0.020 0.000 3.439 11 G HA2 0.052 4.013 3.960 0.002 0.000 0.686 11 G HA3 0.052 4.013 3.960 0.002 0.000 0.686 11 G C -0.071 174.901 174.900 0.120 0.000 1.075 11 G CA -0.442 44.689 45.100 0.052 0.000 0.926 11 G HN 0.979 nan 8.290 nan 0.000 0.485 12 A N 1.843 124.764 122.820 0.169 0.000 2.958 12 A HA 0.673 4.994 4.320 0.002 0.000 0.247 12 A C 1.450 179.150 177.584 0.194 0.000 1.679 12 A CA 1.374 53.555 52.037 0.241 0.000 1.345 12 A CB -0.443 18.769 19.000 0.354 0.000 1.013 12 A HN 2.041 nan 8.150 nan 0.000 0.641 13 G N -0.957 107.936 108.800 0.156 0.000 2.828 13 G HA2 0.403 4.364 3.960 0.002 0.000 0.244 13 G HA3 0.403 4.364 3.960 0.002 0.000 0.244 13 G C 1.045 176.016 174.900 0.119 0.000 1.365 13 G CA 0.424 45.608 45.100 0.141 0.000 1.041 13 G HN 0.264 nan 8.290 nan 0.000 0.560 14 S N -0.350 115.416 115.700 0.110 0.000 2.359 14 S HA -0.135 4.336 4.470 0.002 0.000 0.223 14 S C 2.417 177.060 174.600 0.072 0.000 1.039 14 S CA 1.849 60.100 58.200 0.085 0.000 1.042 14 S CB -0.638 62.613 63.200 0.085 0.000 0.915 14 S HN 0.783 nan 8.310 nan 0.000 0.439 15 G N 0.767 109.619 108.800 0.087 0.000 2.396 15 G HA2 0.105 4.067 3.960 0.002 0.000 0.214 15 G HA3 0.105 4.067 3.960 0.002 0.000 0.214 15 G C 1.426 176.382 174.900 0.093 0.000 1.166 15 G CA 0.752 45.903 45.100 0.085 0.000 0.793 15 G HN 0.557 nan 8.290 nan 0.000 0.533 16 G N 0.945 109.810 108.800 0.108 0.000 2.404 16 G HA2 -0.129 3.832 3.960 0.002 0.000 0.215 16 G HA3 -0.129 3.832 3.960 0.002 0.000 0.215 16 G C 1.774 176.754 174.900 0.134 0.000 1.174 16 G CA 0.575 45.751 45.100 0.127 0.000 0.780 16 G HN 0.381 nan 8.290 nan 0.000 0.537 17 L N 0.086 121.375 121.223 0.109 0.000 2.141 17 L HA -0.011 4.330 4.340 0.002 0.000 0.209 17 L C 2.757 179.648 176.870 0.035 0.000 1.094 17 L CA 1.306 56.185 54.840 0.064 0.000 0.763 17 L CB -0.196 41.838 42.059 -0.041 0.000 0.908 17 L HN 0.300 nan 8.230 nan 0.000 0.437 18 E N 0.543 120.764 120.200 0.035 0.000 2.028 18 E HA -0.170 4.181 4.350 0.002 0.000 0.190 18 E C 2.166 178.840 176.600 0.123 0.000 0.984 18 E CA 1.455 57.882 56.400 0.045 0.000 0.800 18 E CB -0.099 29.617 29.700 0.027 0.000 0.758 18 E HN 0.315 nan 8.360 nan 0.000 0.448 19 A N 0.322 123.213 122.820 0.118 0.000 1.883 19 A HA -0.100 4.221 4.320 0.002 0.000 0.217 19 A C 2.403 180.093 177.584 0.176 0.000 1.186 19 A CA 1.844 53.965 52.037 0.140 0.000 0.624 19 A CB -1.432 17.642 19.000 0.123 0.000 0.822 19 A HN 0.415 nan 8.150 nan 0.000 0.444 20 G N -2.671 106.234 108.800 0.174 0.000 2.776 20 G HA2 -0.081 3.880 3.960 0.002 0.000 0.209 20 G HA3 -0.081 3.880 3.960 0.002 0.000 0.209 20 G C 1.143 176.138 174.900 0.159 0.000 1.145 20 G CA 0.751 45.955 45.100 0.173 0.000 0.791 20 G HN 0.709 nan 8.290 nan 0.000 0.530 21 W N 0.513 121.788 121.300 -0.042 0.000 2.798 21 W HA 0.079 4.741 4.660 0.002 0.000 0.260 21 W C 1.323 177.799 176.519 -0.072 0.000 1.165 21 W CA 0.150 57.432 57.345 -0.105 0.000 1.501 21 W CB -0.116 29.244 29.460 -0.167 0.000 1.023 21 W HN 0.087 nan 8.180 nan 0.000 0.615 22 N N 1.919 120.727 118.700 0.179 0.000 2.036 22 N HA -0.195 4.546 4.740 0.002 0.000 0.195 22 N C 2.012 177.515 175.510 -0.012 0.000 1.037 22 N CA 2.976 56.051 53.050 0.043 0.000 0.855 22 N CB -1.145 37.412 38.487 0.116 0.000 1.033 22 N HN 0.184 nan 8.380 nan 0.000 0.423 23 A N 0.554 123.457 122.820 0.139 0.000 1.892 23 A HA -0.086 4.235 4.320 0.002 0.000 0.218 23 A C 2.263 179.846 177.584 -0.001 0.000 1.188 23 A CA 2.382 54.525 52.037 0.177 0.000 0.631 23 A CB -0.964 18.147 19.000 0.185 0.000 0.822 23 A HN 0.371 nan 8.150 nan 0.000 0.447 24 A N -1.316 121.442 122.820 -0.104 0.000 2.021 24 A HA 0.104 4.426 4.320 0.002 0.000 0.216 24 A C 2.249 179.644 177.584 -0.315 0.000 1.163 24 A CA 2.063 53.989 52.037 -0.186 0.000 0.676 24 A CB -0.648 18.238 19.000 -0.190 0.000 0.818 24 A HN 0.759 nan 8.150 nan 0.000 0.453 25 T N -3.417 110.857 114.554 -0.467 0.000 3.000 25 T HA 0.275 4.626 4.350 0.002 0.000 0.248 25 T C 1.508 175.984 174.700 -0.374 0.000 1.034 25 T CA 0.521 62.303 62.100 -0.529 0.000 1.060 25 T CB -0.203 68.114 68.868 -0.920 0.000 0.983 25 T HN 0.213 nan 8.240 nan 0.000 0.482 26 L N -1.286 119.698 121.223 -0.398 0.000 2.513 26 L HA 0.368 4.709 4.340 0.002 0.000 0.222 26 L C 0.622 177.155 176.870 -0.562 0.000 1.096 26 L CA 0.412 54.930 54.840 -0.538 0.000 0.857 26 L CB 0.107 41.715 42.059 -0.752 0.000 1.026 26 L HN 0.219 nan 8.230 nan 0.000 0.469 27 Y N -0.675 119.580 120.300 -0.076 0.000 2.768 27 Y HA 0.353 4.904 4.550 0.002 0.000 0.249 27 Y C 1.523 177.361 175.900 -0.103 0.000 1.146 27 Y CA -0.886 57.177 58.100 -0.062 0.000 1.171 27 Y CB -0.027 38.422 38.460 -0.019 0.000 1.249 27 Y HN 0.077 nan 8.280 nan 0.000 0.567 28 G N 1.424 110.216 108.800 -0.014 0.000 2.483 28 G HA2 -0.320 3.641 3.960 0.002 0.000 0.309 28 G HA3 -0.320 3.641 3.960 0.002 0.000 0.309 28 G C 0.429 175.297 174.900 -0.054 0.000 0.908 28 G CA 0.472 45.541 45.100 -0.052 0.000 0.943 28 G HN 0.062 nan 8.290 nan 0.000 0.511 29 K N -0.760 119.597 120.400 -0.071 0.000 2.168 29 K HA 0.350 4.672 4.320 0.002 0.000 0.258 29 K C 0.676 177.258 176.600 -0.031 0.000 1.010 29 K CA -0.889 55.330 56.287 -0.114 0.000 0.929 29 K CB 0.727 33.056 32.500 -0.285 0.000 0.998 29 K HN 0.217 nan 8.250 nan 0.000 0.479 30 R N 0.773 121.285 120.500 0.019 0.000 2.216 30 R HA 0.225 4.566 4.340 0.002 0.000 0.332 30 R C -0.927 175.602 176.300 0.381 0.000 1.056 30 R CA -0.131 56.069 56.100 0.166 0.000 0.901 30 R CB 0.384 30.718 30.300 0.056 0.000 1.039 30 R HN 0.239 nan 8.270 nan 0.000 0.456 31 V N 3.371 123.522 119.914 0.395 0.000 2.531 31 V HA 0.715 4.836 4.120 0.002 0.000 0.301 31 V C -0.531 175.572 176.094 0.014 0.000 1.034 31 V CA -0.916 61.515 62.300 0.218 0.000 0.865 31 V CB 1.848 33.751 31.823 0.134 0.000 0.995 31 V HN 0.887 nan 8.190 nan 0.000 0.424 32 A N 4.452 127.068 122.820 -0.341 0.000 2.342 32 A HA 0.926 5.247 4.320 0.002 0.000 0.323 32 A C -1.003 176.526 177.584 -0.092 0.000 1.125 32 A CA -0.577 51.202 52.037 -0.430 0.000 0.785 32 A CB 1.701 20.122 19.000 -0.965 0.000 1.221 32 A HN 0.736 nan 8.150 nan 0.000 0.463 33 V N 2.889 122.802 119.914 -0.002 0.000 2.525 33 V HA 0.432 4.553 4.120 0.002 0.000 0.299 33 V C -0.532 175.475 176.094 -0.146 0.000 1.034 33 V CA -0.566 61.770 62.300 0.061 0.000 0.863 33 V CB 1.608 33.631 31.823 0.333 0.000 0.999 33 V HN 0.680 nan 8.190 nan 0.000 0.423 34 V N 3.631 123.459 119.914 -0.144 0.000 2.398 34 V HA 0.609 4.730 4.120 0.002 0.000 0.286 34 V C -0.354 175.602 176.094 -0.229 0.000 1.026 34 V CA -0.277 61.842 62.300 -0.301 0.000 0.868 34 V CB 1.661 33.370 31.823 -0.191 0.000 0.982 34 V HN 0.901 nan 8.190 nan 0.000 0.443 35 D N 1.768 121.977 120.400 -0.319 0.000 2.559 35 D HA 0.391 5.032 4.640 0.002 0.000 0.250 35 D C 0.576 176.746 176.300 -0.216 0.000 1.135 35 D CA -0.347 53.595 54.000 -0.097 0.000 0.955 35 D CB 3.008 43.954 40.800 0.242 0.000 1.442 35 D HN 0.379 nan 8.370 nan 0.000 0.471 36 V N -0.924 118.775 119.914 -0.359 0.000 3.406 36 V HA 0.273 4.394 4.120 0.002 0.000 0.263 36 V C 0.468 176.516 176.094 -0.077 0.000 1.172 36 V CA 0.810 62.774 62.300 -0.561 0.000 1.140 36 V CB 0.013 31.033 31.823 -1.338 0.000 0.784 36 V HN 0.439 nan 8.190 nan 0.000 0.467 37 Q N -0.371 119.472 119.800 0.071 0.000 2.391 37 Q HA 0.385 4.726 4.340 0.002 0.000 0.279 37 Q C 0.404 176.477 176.000 0.121 0.000 1.028 37 Q CA 0.367 56.257 55.803 0.145 0.000 0.836 37 Q CB 2.297 31.145 28.738 0.182 0.000 1.414 37 Q HN 0.410 nan 8.270 nan 0.000 0.397 38 T N -2.399 112.190 114.554 0.058 0.000 3.044 38 T HA 0.228 4.579 4.350 0.002 0.000 0.250 38 T C 0.475 175.136 174.700 -0.064 0.000 1.081 38 T CA 0.637 62.703 62.100 -0.057 0.000 1.040 38 T CB 0.100 68.921 68.868 -0.079 0.000 0.962 38 T HN 0.451 nan 8.240 nan 0.000 0.506 39 S N 0.859 116.534 115.700 -0.041 0.000 2.607 39 S HA 0.530 5.001 4.470 0.002 0.000 0.273 39 S C -0.584 173.977 174.600 -0.065 0.000 1.148 39 S CA -1.138 57.033 58.200 -0.048 0.000 0.833 39 S CB 0.846 63.989 63.200 -0.096 0.000 1.130 39 S HN 0.686 nan 8.310 nan 0.000 0.470 40 H N -0.209 118.858 119.070 -0.004 0.000 2.852 40 H HA 0.631 5.188 4.556 0.002 0.000 0.362 40 H C 0.787 176.096 175.328 -0.030 0.000 1.122 40 H CA 0.532 56.602 56.048 0.037 0.000 1.419 40 H CB -0.225 29.590 29.762 0.089 0.000 1.401 40 H HN 1.650 nan 8.280 nan 0.000 0.609 41 G N 1.035 109.822 108.800 -0.023 0.000 2.422 41 G HA2 -0.080 3.881 3.960 0.002 0.000 0.607 41 G HA3 -0.080 3.881 3.960 0.002 0.000 0.607 41 G C -3.025 171.373 174.900 -0.837 0.000 1.270 41 G CA -0.800 43.980 45.100 -0.533 0.000 0.992 41 G HN 0.794 nan 8.290 nan 0.000 0.499 42 P HA 0.205 nan 4.420 nan 0.000 0.266 42 P C -1.711 175.182 177.300 -0.678 0.000 1.195 42 P CA -0.596 61.851 63.100 -1.088 0.000 0.768 42 P CB 0.748 32.047 31.700 -0.669 0.000 0.838 43 P HA 0.075 nan 4.420 nan 0.000 0.234 43 P C 0.610 177.529 177.300 -0.634 0.000 1.175 43 P CA 1.000 63.640 63.100 -0.766 0.000 0.801 43 P CB 0.141 31.276 31.700 -0.942 0.000 0.891 44 F N -2.457 117.419 119.950 -0.123 0.000 2.695 44 F HA 0.230 4.758 4.527 0.002 0.000 0.303 44 F C 1.243 177.238 175.800 0.325 0.000 1.091 44 F CA -0.758 57.357 58.000 0.191 0.000 1.300 44 F CB -0.698 38.416 39.000 0.190 0.000 1.071 44 F HN -0.257 nan 8.300 nan 0.000 0.578 45 Y N -1.130 119.338 120.300 0.279 0.000 2.749 45 Y HA -0.410 4.141 4.550 0.003 0.000 0.477 45 Y C 1.709 177.756 175.900 0.245 0.000 1.115 45 Y CA 0.206 58.451 58.100 0.242 0.000 2.869 45 Y CB -1.999 36.621 38.460 0.266 0.000 1.077 45 Y HN 0.023 nan 8.280 nan 0.000 0.595 46 A N 1.839 124.937 122.820 0.464 0.000 2.386 46 A HA 0.691 5.012 4.320 0.002 0.000 0.246 46 A C 0.565 178.288 177.584 0.232 0.000 1.089 46 A CA 0.917 53.139 52.037 0.309 0.000 0.790 46 A CB 0.208 19.400 19.000 0.321 0.000 1.042 46 A HN 1.607 nan 8.150 nan 0.000 0.497 47 A N -0.490 122.429 122.820 0.166 0.000 2.457 47 A HA 0.527 4.848 4.320 0.002 0.000 0.305 47 A C -0.801 176.853 177.584 0.118 0.000 1.110 47 A CA -0.484 51.628 52.037 0.124 0.000 0.616 47 A CB -0.296 18.765 19.000 0.103 0.000 1.371 47 A HN 1.988 nan 8.150 nan 0.000 0.525 48 L N 1.094 122.364 121.223 0.078 0.000 2.667 48 L HA 0.390 4.732 4.340 0.002 0.000 0.278 48 L C 1.308 178.268 176.870 0.151 0.000 1.217 48 L CA 2.908 57.783 54.840 0.059 0.000 0.935 48 L CB -0.157 41.793 42.059 -0.181 0.000 1.193 48 L HN 2.230 nan 8.230 nan 0.000 0.493 49 G N 1.882 110.838 108.800 0.259 0.000 2.307 49 G HA2 0.180 4.141 3.960 0.002 0.000 0.210 49 G HA3 0.180 4.141 3.960 0.002 0.000 0.210 49 G C 1.023 176.048 174.900 0.207 0.000 1.005 49 G CA 0.053 45.346 45.100 0.322 0.000 0.634 49 G HN 2.070 nan 8.290 nan 0.000 0.496 50 G N -1.561 107.338 108.800 0.164 0.000 2.610 50 G HA2 0.191 4.153 3.960 0.002 0.000 0.304 50 G HA3 0.191 4.153 3.960 0.002 0.000 0.304 50 G C 0.659 175.639 174.900 0.134 0.000 1.309 50 G CA 0.670 45.859 45.100 0.149 0.000 0.906 50 G HN 1.187 nan 8.290 nan 0.000 0.521 51 T N -0.459 114.182 114.554 0.144 0.000 2.746 51 T HA -0.178 4.173 4.350 0.002 0.000 0.267 51 T C 2.502 177.250 174.700 0.081 0.000 1.039 51 T CA 2.609 64.791 62.100 0.137 0.000 1.142 51 T CB -0.557 68.411 68.868 0.168 0.000 0.866 51 T HN 1.124 nan 8.240 nan 0.000 0.444 52 c N 1.071 119.723 118.600 0.086 0.000 2.413 52 c HA -0.040 4.531 4.570 0.002 0.000 0.276 52 c C 2.748 176.834 174.090 -0.006 0.000 1.236 52 c CA 0.575 56.939 56.329 0.059 0.000 1.735 52 c CB -1.223 41.331 42.510 0.073 0.000 2.031 52 c HN 0.361 nan 8.230 nan 0.000 0.474 53 V N 1.594 121.509 119.914 0.002 0.000 2.427 53 V HA -0.130 3.992 4.120 0.002 0.000 0.248 53 V C 2.270 178.295 176.094 -0.115 0.000 1.051 53 V CA 2.304 64.569 62.300 -0.058 0.000 1.048 53 V CB -0.603 31.196 31.823 -0.040 0.000 0.666 53 V HN 0.605 nan 8.190 nan 0.000 0.456 54 N N -0.237 118.421 118.700 -0.070 0.000 2.432 54 N HA 0.043 4.785 4.740 0.002 0.000 0.174 54 N C 0.757 176.129 175.510 -0.229 0.000 1.037 54 N CA 1.445 54.453 53.050 -0.069 0.000 0.892 54 N CB 1.436 39.980 38.487 0.095 0.000 1.049 54 N HN 0.509 nan 8.380 nan 0.000 0.442 55 V N -3.109 116.640 119.914 -0.276 0.000 3.342 55 V HA 0.682 4.803 4.120 0.002 0.000 0.494 55 V C 0.132 176.060 176.094 -0.276 0.000 1.598 55 V CA -0.386 61.564 62.300 -0.583 0.000 1.948 55 V CB 0.558 32.350 31.823 -0.051 0.000 1.274 55 V HN 0.140 nan 8.190 nan 0.000 0.650 56 G N -0.144 108.532 108.800 -0.207 0.000 3.008 56 G HA2 0.281 4.242 3.960 0.002 0.000 0.148 56 G HA3 0.281 4.242 3.960 0.002 0.000 0.148 56 G C 0.823 175.779 174.900 0.094 0.000 1.184 56 G CA 0.627 45.789 45.100 0.103 0.000 1.087 56 G HN 0.373 nan 8.290 nan 0.000 0.602 57 c N 0.094 118.755 118.600 0.102 0.000 2.375 57 c HA -0.052 4.519 4.570 0.002 0.000 0.274 57 c C 2.802 176.867 174.090 -0.041 0.000 1.190 57 c CA 1.084 57.449 56.329 0.060 0.000 1.775 57 c CB -1.550 40.992 42.510 0.054 0.000 2.067 57 c HN 0.281 nan 8.230 nan 0.000 0.463 58 V N 2.742 122.612 119.914 -0.073 0.000 2.244 58 V HA -0.115 4.006 4.120 0.002 0.000 0.244 58 V C 0.342 176.346 176.094 -0.149 0.000 1.042 58 V CA 2.625 64.851 62.300 -0.123 0.000 1.006 58 V CB -1.837 29.910 31.823 -0.127 0.000 0.641 58 V HN 0.358 nan 8.190 nan 0.000 0.446 59 P HA -0.193 nan 4.420 nan 0.000 0.217 59 P C 1.401 178.708 177.300 0.011 0.000 1.150 59 P CA 1.781 64.785 63.100 -0.160 0.000 0.832 59 P CB -0.103 31.366 31.700 -0.385 0.000 0.787 60 K N 0.745 121.217 120.400 0.121 0.000 2.148 60 K HA -0.150 4.171 4.320 0.002 0.000 0.204 60 K C 2.133 178.630 176.600 -0.171 0.000 1.050 60 K CA 1.580 57.883 56.287 0.027 0.000 0.942 60 K CB -0.820 31.710 32.500 0.049 0.000 0.724 60 K HN -0.114 nan 8.250 nan 0.000 0.446 61 K N 1.210 121.482 120.400 -0.214 0.000 2.097 61 K HA 0.060 4.382 4.320 0.002 0.000 0.205 61 K C 1.853 178.300 176.600 -0.255 0.000 1.050 61 K CA 1.343 57.410 56.287 -0.368 0.000 0.938 61 K CB -0.353 31.873 32.500 -0.455 0.000 0.718 61 K HN 0.310 nan 8.250 nan 0.000 0.442 62 L N -0.173 120.938 121.223 -0.187 0.000 2.093 62 L HA -0.101 4.241 4.340 0.002 0.000 0.208 62 L C 2.448 179.243 176.870 -0.125 0.000 1.085 62 L CA 1.235 55.992 54.840 -0.139 0.000 0.755 62 L CB -0.326 41.650 42.059 -0.138 0.000 0.904 62 L HN 0.234 nan 8.230 nan 0.000 0.435 63 M N -1.258 118.241 119.600 -0.168 0.000 2.236 63 M HA -0.121 4.360 4.480 0.002 0.000 0.266 63 M C 2.206 178.428 176.300 -0.130 0.000 1.070 63 M CA 1.045 56.225 55.300 -0.200 0.000 1.137 63 M CB -0.133 32.283 32.600 -0.307 0.000 1.378 63 M HN 0.035 nan 8.290 nan 0.000 0.426 64 V N -0.158 119.657 119.914 -0.164 0.000 2.453 64 V HA -0.195 3.926 4.120 0.002 0.000 0.247 64 V C 2.265 178.318 176.094 -0.069 0.000 1.048 64 V CA 2.023 64.258 62.300 -0.109 0.000 1.049 64 V CB -1.063 30.699 31.823 -0.102 0.000 0.672 64 V HN 0.473 nan 8.190 nan 0.000 0.457 65 T N 0.683 115.182 114.554 -0.091 0.000 2.720 65 T HA -0.162 4.190 4.350 0.002 0.000 0.268 65 T C 1.935 176.621 174.700 -0.024 0.000 1.037 65 T CA 1.696 63.745 62.100 -0.086 0.000 1.144 65 T CB -0.654 68.179 68.868 -0.057 0.000 0.864 65 T HN 0.623 nan 8.240 nan 0.000 0.444 66 G N 0.971 109.852 108.800 0.135 0.000 2.422 66 G HA2 -0.022 3.939 3.960 0.002 0.000 0.218 66 G HA3 -0.022 3.939 3.960 0.002 0.000 0.218 66 G C 1.819 176.949 174.900 0.385 0.000 1.146 66 G CA 0.830 46.165 45.100 0.392 0.000 0.769 66 G HN 0.589 nan 8.290 nan 0.000 0.547 67 A N 0.396 123.390 122.820 0.291 0.000 1.969 67 A HA -0.050 4.271 4.320 0.002 0.000 0.218 67 A C 2.288 179.861 177.584 -0.018 0.000 1.169 67 A CA 1.774 53.918 52.037 0.178 0.000 0.635 67 A CB -0.363 18.729 19.000 0.153 0.000 0.810 67 A HN 0.453 nan 8.150 nan 0.000 0.445 68 Q N -1.578 118.143 119.800 -0.132 0.000 2.291 68 Q HA -0.186 4.156 4.340 0.002 0.000 0.206 68 Q C 1.505 177.244 176.000 -0.434 0.000 0.976 68 Q CA 1.439 57.048 55.803 -0.324 0.000 0.875 68 Q CB -0.341 28.142 28.738 -0.425 0.000 0.927 68 Q HN 0.864 nan 8.270 nan 0.000 0.450 69 Y N 0.118 120.384 120.300 -0.058 0.000 2.333 69 Y HA -0.227 4.325 4.550 0.003 0.000 0.290 69 Y C 2.194 178.079 175.900 -0.026 0.000 1.144 69 Y CA 1.060 59.169 58.100 0.015 0.000 1.228 69 Y CB -0.345 38.131 38.460 0.027 0.000 0.985 69 Y HN 0.196 nan 8.280 nan 0.000 0.542 70 M N 0.113 119.734 119.600 0.036 0.000 2.108 70 M HA -0.273 4.208 4.480 0.002 0.000 0.261 70 M C 1.129 177.455 176.300 0.043 0.000 1.066 70 M CA 2.209 57.518 55.300 0.016 0.000 1.107 70 M CB -0.068 32.513 32.600 -0.032 0.000 1.356 70 M HN 0.128 nan 8.290 nan 0.000 0.406 71 D N -0.848 119.535 120.400 -0.029 0.000 2.103 71 D HA -0.115 4.526 4.640 0.002 0.000 0.199 71 D C 1.715 178.059 176.300 0.073 0.000 0.978 71 D CA 1.461 55.458 54.000 -0.004 0.000 0.829 71 D CB -0.670 40.078 40.800 -0.087 0.000 0.981 71 D HN 0.578 nan 8.370 nan 0.000 0.464 72 H N 0.052 119.163 119.070 0.069 0.000 2.353 72 H HA -0.046 4.511 4.556 0.002 0.000 0.298 72 H C 2.117 177.522 175.328 0.129 0.000 1.103 72 H CA 0.675 56.767 56.048 0.073 0.000 1.293 72 H CB 0.024 29.811 29.762 0.042 0.000 1.372 72 H HN 0.070 nan 8.280 nan 0.000 0.501 73 L N 0.046 121.437 121.223 0.281 0.000 2.056 73 L HA -0.161 4.180 4.340 0.002 0.000 0.207 73 L C 2.702 179.811 176.870 0.398 0.000 1.078 73 L CA 1.177 56.209 54.840 0.319 0.000 0.749 73 L CB -0.311 41.907 42.059 0.265 0.000 0.901 73 L HN 0.239 nan 8.230 nan 0.000 0.433 74 R N 0.712 121.377 120.500 0.275 0.000 2.062 74 R HA -0.155 4.186 4.340 0.002 0.000 0.229 74 R C 2.063 178.502 176.300 0.233 0.000 1.128 74 R CA 1.463 57.695 56.100 0.220 0.000 0.960 74 R CB -0.080 30.316 30.300 0.161 0.000 0.855 74 R HN 0.347 nan 8.270 nan 0.000 0.432 75 E N 0.426 120.781 120.200 0.258 0.000 2.204 75 E HA -0.164 4.187 4.350 0.002 0.000 0.195 75 E C 1.952 178.799 176.600 0.412 0.000 0.990 75 E CA 1.387 57.977 56.400 0.317 0.000 0.821 75 E CB 0.018 29.919 29.700 0.335 0.000 0.750 75 E HN 0.499 nan 8.360 nan 0.000 0.477 76 S N 1.175 117.099 115.700 0.373 0.000 2.383 76 S HA -0.205 4.266 4.470 0.002 0.000 0.229 76 S C 2.276 177.206 174.600 0.550 0.000 1.030 76 S CA 0.981 59.446 58.200 0.442 0.000 1.002 76 S CB -0.319 63.080 63.200 0.332 0.000 0.829 76 S HN 0.297 nan 8.310 nan 0.000 0.467 77 A N 2.116 125.151 122.820 0.359 0.000 1.917 77 A HA 0.077 4.398 4.320 0.002 0.000 0.219 77 A C 2.483 180.166 177.584 0.165 0.000 1.182 77 A CA 1.860 54.020 52.037 0.206 0.000 0.633 77 A CB -1.950 17.089 19.000 0.064 0.000 0.819 77 A HN 0.760 nan 8.150 nan 0.000 0.448 78 G N -1.834 107.058 108.800 0.154 0.000 2.485 78 G HA2 -0.152 3.809 3.960 0.002 0.000 0.221 78 G HA3 -0.152 3.809 3.960 0.002 0.000 0.221 78 G C 0.954 175.711 174.900 -0.238 0.000 1.115 78 G CA 1.012 46.076 45.100 -0.060 0.000 0.751 78 G HN 0.496 nan 8.290 nan 0.000 0.567 79 F N 0.244 120.290 119.950 0.161 0.000 2.639 79 F HA 0.405 4.932 4.527 0.001 0.000 0.300 79 F C 1.750 177.594 175.800 0.074 0.000 1.109 79 F CA 0.149 58.242 58.000 0.156 0.000 1.335 79 F CB 0.702 39.860 39.000 0.264 0.000 1.014 79 F HN 0.204 nan 8.300 nan 0.000 0.537 80 G N -0.853 108.026 108.800 0.133 0.000 2.141 80 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 80 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 80 G C -0.181 174.641 174.900 -0.131 0.000 0.982 80 G CA -0.659 44.417 45.100 -0.041 0.000 0.662 80 G HN 0.277 nan 8.290 nan 0.000 0.527 81 W N 1.168 122.556 121.300 0.146 0.000 2.266 81 W HA 0.614 5.274 4.660 0.001 0.000 0.317 81 W C 0.661 177.245 176.519 0.108 0.000 1.310 81 W CA -0.283 57.167 57.345 0.176 0.000 1.207 81 W CB 0.640 30.263 29.460 0.272 0.000 1.199 81 W HN 0.168 nan 8.180 nan 0.000 0.544 82 E N 3.603 123.972 120.200 0.281 0.000 2.210 82 E HA 0.600 4.951 4.350 0.002 0.000 0.266 82 E C -0.886 175.840 176.600 0.210 0.000 0.883 82 E CA -0.867 55.579 56.400 0.076 0.000 0.761 82 E CB 1.641 31.354 29.700 0.023 0.000 1.156 82 E HN 0.320 nan 8.360 nan 0.000 0.412 83 F N -1.175 118.849 119.950 0.124 0.000 2.817 83 F HA 0.367 4.895 4.527 0.002 0.000 0.317 83 F C -1.082 174.762 175.800 0.074 0.000 1.168 83 F CA -1.448 56.612 58.000 0.101 0.000 0.911 83 F CB 0.727 39.796 39.000 0.115 0.000 1.337 83 F HN 0.131 nan 8.300 nan 0.000 0.464 84 D N 1.067 121.657 120.400 0.317 0.000 2.402 84 D HA 0.257 4.898 4.640 0.002 0.000 0.235 84 D C 1.293 177.733 176.300 0.232 0.000 1.226 84 D CA 0.497 54.599 54.000 0.170 0.000 0.918 84 D CB 1.177 42.068 40.800 0.151 0.000 1.043 84 D HN 0.852 nan 8.370 nan 0.000 0.506 85 G N 2.454 111.285 108.800 0.051 0.000 2.462 85 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 85 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 85 G C 1.429 176.402 174.900 0.122 0.000 1.121 85 G CA 1.045 46.204 45.100 0.097 0.000 0.758 85 G HN 0.551 nan 8.290 nan 0.000 0.559 86 S N 0.670 116.421 115.700 0.084 0.000 2.522 86 S HA -0.017 4.454 4.470 0.002 0.000 0.227 86 S C 2.136 176.784 174.600 0.080 0.000 0.986 86 S CA 1.233 59.473 58.200 0.068 0.000 0.929 86 S CB -0.221 63.005 63.200 0.045 0.000 0.769 86 S HN 0.485 nan 8.310 nan 0.000 0.529 87 S N 0.531 116.295 115.700 0.107 0.000 2.593 87 S HA 0.286 4.757 4.470 0.002 0.000 0.217 87 S C 0.319 174.971 174.600 0.087 0.000 0.966 87 S CA -0.459 57.796 58.200 0.092 0.000 0.914 87 S CB -0.387 62.872 63.200 0.097 0.000 0.776 87 S HN 0.274 nan 8.310 nan 0.000 0.523 88 V N 2.541 122.520 119.914 0.108 0.000 2.488 88 V HA 0.412 4.533 4.120 0.002 0.000 0.277 88 V C 0.097 176.222 176.094 0.053 0.000 1.046 88 V CA -0.190 62.162 62.300 0.086 0.000 0.986 88 V CB 0.905 32.809 31.823 0.135 0.000 0.989 88 V HN 0.450 nan 8.190 nan 0.000 0.475 89 K N 3.815 124.234 120.400 0.032 0.000 2.464 89 K HA 0.758 5.080 4.320 0.002 0.000 0.253 89 K C -0.778 175.835 176.600 0.022 0.000 0.933 89 K CA -0.736 55.571 56.287 0.034 0.000 0.801 89 K CB 2.093 34.622 32.500 0.048 0.000 1.271 89 K HN 0.707 nan 8.250 nan 0.000 0.430 90 A N 3.629 126.460 122.820 0.018 0.000 2.316 90 A HA 0.202 4.523 4.320 0.002 0.000 0.311 90 A C -0.473 177.255 177.584 0.239 0.000 1.339 90 A CA -0.558 51.485 52.037 0.011 0.000 0.960 90 A CB -0.064 18.793 19.000 -0.238 0.000 1.152 90 A HN 0.683 nan 8.150 nan 0.000 0.547 91 N N 3.399 122.261 118.700 0.270 0.000 2.602 91 N HA -0.024 4.717 4.740 0.002 0.000 0.238 91 N C 0.885 176.627 175.510 0.387 0.000 1.084 91 N CA -0.575 52.643 53.050 0.280 0.000 0.952 91 N CB 0.096 38.676 38.487 0.155 0.000 1.244 91 N HN 0.885 nan 8.380 nan 0.000 0.512 92 W N 4.661 126.104 121.300 0.240 0.000 2.342 92 W HA -0.192 4.469 4.660 0.001 0.000 0.297 92 W C 0.733 177.253 176.519 0.002 0.000 1.213 92 W CA 1.140 58.520 57.345 0.060 0.000 1.251 92 W CB 0.301 29.815 29.460 0.090 0.000 1.136 92 W HN 0.489 nan 8.180 nan 0.000 0.526 93 K N 0.334 120.854 120.400 0.201 0.000 2.057 93 K HA -0.170 4.151 4.320 0.002 0.000 0.207 93 K C 2.126 178.702 176.600 -0.040 0.000 1.049 93 K CA 1.493 57.816 56.287 0.061 0.000 0.931 93 K CB -0.327 32.253 32.500 0.135 0.000 0.714 93 K HN 0.054 nan 8.250 nan 0.000 0.440 94 K N 0.843 121.245 120.400 0.003 0.000 2.063 94 K HA -0.171 4.150 4.320 0.002 0.000 0.208 94 K C 2.183 178.723 176.600 -0.100 0.000 1.048 94 K CA 1.121 57.391 56.287 -0.028 0.000 0.928 94 K CB -0.258 32.250 32.500 0.013 0.000 0.713 94 K HN 0.043 nan 8.250 nan 0.000 0.442 95 L N 1.423 122.552 121.223 -0.157 0.000 2.012 95 L HA -0.195 4.147 4.340 0.002 0.000 0.210 95 L C 1.963 178.609 176.870 -0.375 0.000 1.073 95 L CA 1.653 56.327 54.840 -0.277 0.000 0.748 95 L CB -0.298 41.473 42.059 -0.481 0.000 0.891 95 L HN 0.103 nan 8.230 nan 0.000 0.431 96 I N 0.008 120.272 120.570 -0.510 0.000 2.353 96 I HA -0.162 4.009 4.170 0.002 0.000 0.248 96 I C 2.657 178.629 176.117 -0.241 0.000 1.119 96 I CA 1.302 62.317 61.300 -0.475 0.000 1.417 96 I CB -1.876 35.777 38.000 -0.580 0.000 1.078 96 I HN 0.398 nan 8.210 nan 0.000 0.421 97 A N 1.006 123.728 122.820 -0.164 0.000 1.898 97 A HA -0.069 4.252 4.320 0.002 0.000 0.216 97 A C 2.601 180.132 177.584 -0.088 0.000 1.181 97 A CA 1.780 53.770 52.037 -0.078 0.000 0.620 97 A CB -0.707 18.268 19.000 -0.042 0.000 0.819 97 A HN 0.382 nan 8.150 nan 0.000 0.442 98 A N 0.054 122.807 122.820 -0.112 0.000 1.877 98 A HA -0.194 4.127 4.320 0.002 0.000 0.216 98 A C 2.193 179.698 177.584 -0.132 0.000 1.186 98 A CA 2.083 54.057 52.037 -0.105 0.000 0.620 98 A CB -0.472 18.471 19.000 -0.096 0.000 0.822 98 A HN 0.422 nan 8.150 nan 0.000 0.443 99 K N 0.047 120.337 120.400 -0.183 0.000 2.057 99 K HA -0.203 4.119 4.320 0.002 0.000 0.207 99 K C 1.568 178.018 176.600 -0.250 0.000 1.049 99 K CA 1.856 58.012 56.287 -0.218 0.000 0.931 99 K CB -0.533 31.808 32.500 -0.265 0.000 0.714 99 K HN 0.411 nan 8.250 nan 0.000 0.440 100 N N 1.552 120.121 118.700 -0.219 0.000 2.094 100 N HA -0.188 4.553 4.740 0.002 0.000 0.191 100 N C 1.741 177.210 175.510 -0.070 0.000 1.023 100 N CA 1.422 54.367 53.050 -0.175 0.000 0.857 100 N CB -0.352 38.175 38.487 0.068 0.000 1.013 100 N HN 0.327 nan 8.380 nan 0.000 0.426 101 E N 0.897 121.066 120.200 -0.051 0.000 2.047 101 E HA 0.034 4.385 4.350 0.002 0.000 0.191 101 E C 1.793 178.351 176.600 -0.069 0.000 0.987 101 E CA 1.271 57.652 56.400 -0.030 0.000 0.799 101 E CB -0.504 29.176 29.700 -0.034 0.000 0.752 101 E HN 0.282 nan 8.360 nan 0.000 0.449 102 A N 0.182 122.936 122.820 -0.110 0.000 1.865 102 A HA -0.191 4.130 4.320 0.002 0.000 0.217 102 A C 2.554 180.046 177.584 -0.153 0.000 1.191 102 A CA 2.072 54.034 52.037 -0.126 0.000 0.623 102 A CB -1.015 17.902 19.000 -0.139 0.000 0.826 102 A HN 0.193 nan 8.150 nan 0.000 0.444 103 V N -0.263 119.522 119.914 -0.214 0.000 2.295 103 V HA -0.233 3.888 4.120 0.002 0.000 0.246 103 V C 2.492 178.522 176.094 -0.106 0.000 1.049 103 V CA 1.914 64.069 62.300 -0.241 0.000 1.024 103 V CB -0.926 30.628 31.823 -0.449 0.000 0.648 103 V HN 0.585 nan 8.190 nan 0.000 0.447 104 L N 0.719 121.949 121.223 0.012 0.000 2.013 104 L HA -0.238 4.103 4.340 0.002 0.000 0.212 104 L C 2.057 178.917 176.870 -0.017 0.000 1.073 104 L CA 2.220 57.122 54.840 0.103 0.000 0.753 104 L CB -1.029 41.116 42.059 0.143 0.000 0.890 104 L HN 0.320 nan 8.230 nan 0.000 0.432 105 D N -0.379 119.989 120.400 -0.054 0.000 2.123 105 D HA -0.197 4.445 4.640 0.002 0.000 0.196 105 D C 2.279 178.501 176.300 -0.130 0.000 0.992 105 D CA 1.958 55.912 54.000 -0.076 0.000 0.833 105 D CB -0.214 40.543 40.800 -0.072 0.000 0.954 105 D HN 0.477 nan 8.370 nan 0.000 0.455 106 I N 1.007 121.457 120.570 -0.201 0.000 2.286 106 I HA -0.249 3.922 4.170 0.002 0.000 0.248 106 I C 2.010 177.865 176.117 -0.436 0.000 1.115 106 I CA 0.704 61.777 61.300 -0.380 0.000 1.392 106 I CB -0.294 37.414 38.000 -0.487 0.000 1.065 106 I HN -0.033 nan 8.210 nan 0.000 0.418 107 N N 1.441 120.000 118.700 -0.236 0.000 2.025 107 N HA -0.198 4.543 4.740 0.002 0.000 0.194 107 N C 1.859 177.325 175.510 -0.074 0.000 1.044 107 N CA 1.520 54.488 53.050 -0.136 0.000 0.851 107 N CB -0.356 38.106 38.487 -0.041 0.000 1.036 107 N HN 0.351 nan 8.380 nan 0.000 0.422 108 K N 0.590 120.955 120.400 -0.057 0.000 2.063 108 K HA -0.060 4.262 4.320 0.002 0.000 0.208 108 K C 2.233 178.838 176.600 0.008 0.000 1.048 108 K CA 1.286 57.559 56.287 -0.023 0.000 0.928 108 K CB -0.230 32.256 32.500 -0.022 0.000 0.713 108 K HN 0.103 nan 8.250 nan 0.000 0.442 109 S N -0.374 115.320 115.700 -0.009 0.000 2.402 109 S HA -0.125 4.346 4.470 0.002 0.000 0.229 109 S C 1.737 176.454 174.600 0.195 0.000 1.021 109 S CA 0.798 59.025 58.200 0.044 0.000 0.974 109 S CB -0.197 62.995 63.200 -0.013 0.000 0.800 109 S HN 0.266 nan 8.310 nan 0.000 0.484 110 Y N 1.690 121.972 120.300 -0.029 0.000 2.395 110 Y HA 0.239 4.790 4.550 0.002 0.000 0.293 110 Y C 2.446 178.399 175.900 0.089 0.000 1.123 110 Y CA 0.554 58.651 58.100 -0.007 0.000 1.227 110 Y CB -0.878 37.578 38.460 -0.006 0.000 1.012 110 Y HN 0.498 nan 8.280 nan 0.000 0.552 111 E N -0.359 119.956 120.200 0.191 0.000 2.106 111 E HA -0.105 4.246 4.350 0.002 0.000 0.192 111 E C 2.488 179.173 176.600 0.143 0.000 0.984 111 E CA 0.862 57.332 56.400 0.118 0.000 0.806 111 E CB -0.316 29.381 29.700 -0.005 0.000 0.750 111 E HN 0.436 nan 8.360 nan 0.000 0.458 112 G N 1.287 110.153 108.800 0.110 0.000 2.514 112 G HA2 -0.325 3.636 3.960 0.002 0.000 0.217 112 G HA3 -0.325 3.636 3.960 0.002 0.000 0.217 112 G C 1.532 176.498 174.900 0.110 0.000 1.198 112 G CA 1.300 46.456 45.100 0.092 0.000 0.780 112 G HN 0.229 nan 8.290 nan 0.000 0.565 113 M N -0.563 119.099 119.600 0.104 0.000 2.346 113 M HA 0.072 4.553 4.480 0.002 0.000 0.263 113 M C 2.196 178.525 176.300 0.049 0.000 1.064 113 M CA 0.870 56.218 55.300 0.079 0.000 1.083 113 M CB -0.237 32.352 32.600 -0.019 0.000 1.399 113 M HN 0.223 nan 8.290 nan 0.000 0.435 114 F N 0.703 120.699 119.950 0.077 0.000 2.149 114 F HA -0.106 4.422 4.527 0.002 0.000 0.294 114 F C 2.226 178.054 175.800 0.047 0.000 1.095 114 F CA 1.222 59.261 58.000 0.065 0.000 1.276 114 F CB -0.518 38.500 39.000 0.030 0.000 1.023 114 F HN 0.151 nan 8.300 nan 0.000 0.480 115 N N 0.099 118.933 118.700 0.223 0.000 2.289 115 N HA -0.144 4.597 4.740 0.002 0.000 0.184 115 N C 0.907 176.471 175.510 0.090 0.000 1.016 115 N CA 1.412 54.541 53.050 0.132 0.000 0.872 115 N CB -0.395 38.151 38.487 0.097 0.000 0.973 115 N HN 0.346 nan 8.380 nan 0.000 0.433 116 D N -0.890 119.560 120.400 0.084 0.000 2.379 116 D HA 0.057 4.698 4.640 0.002 0.000 0.208 116 D C -0.068 176.249 176.300 0.028 0.000 1.065 116 D CA 0.350 54.383 54.000 0.054 0.000 0.848 116 D CB 0.354 41.189 40.800 0.058 0.000 0.949 116 D HN 0.005 nan 8.370 nan 0.000 0.509 117 T N 1.667 116.233 114.554 0.021 0.000 2.767 117 T HA 0.268 4.619 4.350 0.002 0.000 0.284 117 T C 0.220 174.907 174.700 -0.022 0.000 0.973 117 T CA -0.527 61.540 62.100 -0.054 0.000 0.996 117 T CB 1.964 70.746 68.868 -0.143 0.000 0.927 117 T HN -0.077 nan 8.240 nan 0.000 0.456 118 E N 1.201 121.376 120.200 -0.041 0.000 2.331 118 E HA 0.461 4.812 4.350 0.002 0.000 0.272 118 E C 1.077 177.663 176.600 -0.023 0.000 1.036 118 E CA -0.250 56.142 56.400 -0.014 0.000 0.864 118 E CB 0.766 30.453 29.700 -0.021 0.000 1.035 118 E HN 0.931 nan 8.360 nan 0.000 0.408 119 G N 2.276 111.095 108.800 0.032 0.000 2.136 119 G HA2 -0.244 3.717 3.960 0.002 0.000 0.242 119 G HA3 -0.244 3.717 3.960 0.002 0.000 0.242 119 G C -0.375 174.580 174.900 0.092 0.000 0.989 119 G CA 0.164 45.298 45.100 0.056 0.000 0.682 119 G HN 0.349 nan 8.290 nan 0.000 0.522 120 L N 0.772 122.065 121.223 0.116 0.000 2.573 120 L HA 0.650 4.991 4.340 0.002 0.000 0.260 120 L C -1.388 175.671 176.870 0.315 0.000 0.997 120 L CA -0.825 54.110 54.840 0.159 0.000 0.890 120 L CB 1.354 43.408 42.059 -0.009 0.000 1.179 120 L HN 0.106 nan 8.230 nan 0.000 0.439 121 D N 4.004 124.574 120.400 0.283 0.000 2.362 121 D HA 0.439 5.080 4.640 0.002 0.000 0.247 121 D C -1.275 174.930 176.300 -0.158 0.000 1.050 121 D CA -0.021 54.026 54.000 0.078 0.000 0.839 121 D CB 1.848 42.604 40.800 -0.072 0.000 1.283 121 D HN 0.316 nan 8.370 nan 0.000 0.477 122 F N 2.530 122.100 119.950 -0.632 0.000 2.421 122 F HA 0.609 5.137 4.527 0.002 0.000 0.337 122 F C -1.451 173.875 175.800 -0.789 0.000 1.105 122 F CA -0.774 56.685 58.000 -0.902 0.000 1.049 122 F CB 0.519 38.632 39.000 -1.478 0.000 1.139 122 F HN 0.185 nan 8.300 nan 0.000 0.479 123 F N 6.523 125.793 119.950 -1.135 0.000 2.518 123 F HA 0.404 4.932 4.527 0.002 0.000 0.323 123 F C -0.833 174.321 175.800 -1.077 0.000 1.129 123 F CA -1.024 56.492 58.000 -0.806 0.000 0.920 123 F CB 1.644 40.373 39.000 -0.453 0.000 1.160 123 F HN 0.304 nan 8.300 nan 0.000 0.440 124 L N 3.953 124.935 121.223 -0.401 0.000 2.369 124 L HA 0.721 5.062 4.340 0.002 0.000 0.279 124 L C 0.196 176.999 176.870 -0.111 0.000 1.108 124 L CA 0.729 55.453 54.840 -0.194 0.000 0.852 124 L CB -0.347 41.746 42.059 0.056 0.000 1.169 124 L HN 0.766 nan 8.230 nan 0.000 0.452 125 G N 3.216 111.907 108.800 -0.181 0.000 2.350 125 G HA2 -0.018 3.944 3.960 0.002 0.000 0.282 125 G HA3 -0.018 3.944 3.960 0.002 0.000 0.282 125 G C -2.061 172.670 174.900 -0.282 0.000 1.314 125 G CA -0.838 44.189 45.100 -0.121 0.000 0.915 125 G HN 0.434 nan 8.290 nan 0.000 0.499 126 W N 1.074 122.296 121.300 -0.130 0.000 2.316 126 W HA 0.585 5.247 4.660 0.002 0.000 0.308 126 W C 0.739 177.187 176.519 -0.118 0.000 1.106 126 W CA 0.408 57.665 57.345 -0.146 0.000 1.262 126 W CB 1.721 31.078 29.460 -0.172 0.000 1.233 126 W HN 0.859 nan 8.180 nan 0.000 0.447 127 G N 2.233 111.049 108.800 0.026 0.000 2.356 127 G HA2 0.576 4.537 3.960 0.002 0.000 0.298 127 G HA3 0.576 4.537 3.960 0.002 0.000 0.298 127 G C -0.616 174.307 174.900 0.038 0.000 1.145 127 G CA -0.474 44.626 45.100 -0.000 0.000 0.850 127 G HN 0.396 nan 8.290 nan 0.000 0.487 128 S N 0.933 116.644 115.700 0.018 0.000 2.618 128 S HA 0.564 5.035 4.470 0.002 0.000 0.277 128 S C -1.092 173.508 174.600 0.000 0.000 1.138 128 S CA -0.975 57.234 58.200 0.015 0.000 0.844 128 S CB 1.708 64.916 63.200 0.013 0.000 1.127 128 S HN 0.308 nan 8.310 nan 0.000 0.474 129 L N 2.390 123.613 121.223 0.001 0.000 2.363 129 L HA 0.405 4.746 4.340 0.002 0.000 0.286 129 L C 1.537 178.401 176.870 -0.009 0.000 1.106 129 L CA 0.190 55.027 54.840 -0.004 0.000 0.859 129 L CB -0.134 41.923 42.059 -0.004 0.000 1.223 129 L HN 1.070 nan 8.230 nan 0.000 0.446 130 E N 2.599 122.792 120.200 -0.013 0.000 2.016 130 E HA -0.045 4.307 4.350 0.002 0.000 0.190 130 E C 0.269 176.861 176.600 -0.014 0.000 0.985 130 E CA 1.012 57.403 56.400 -0.015 0.000 0.802 130 E CB 0.440 30.130 29.700 -0.018 0.000 0.762 130 E HN 0.624 nan 8.360 nan 0.000 0.448 131 S N -1.637 114.055 115.700 -0.013 0.000 2.596 131 S HA 0.255 4.726 4.470 0.002 0.000 0.270 131 S C 0.242 174.832 174.600 -0.016 0.000 1.155 131 S CA -0.341 57.851 58.200 -0.014 0.000 0.827 131 S CB 1.394 64.586 63.200 -0.014 0.000 1.130 131 S HN 0.191 nan 8.310 nan 0.000 0.467 132 K N 1.391 121.779 120.400 -0.020 0.000 2.296 132 K HA -0.238 4.083 4.320 0.002 0.000 0.206 132 K C 0.376 176.959 176.600 -0.028 0.000 1.042 132 K CA 2.779 59.049 56.287 -0.028 0.000 0.934 132 K CB -0.674 31.809 32.500 -0.029 0.000 0.727 132 K HN 0.711 nan 8.250 nan 0.000 0.480 133 N N -1.374 117.316 118.700 -0.017 0.000 2.381 133 N HA 0.193 4.934 4.740 0.002 0.000 0.257 133 N C -2.070 173.444 175.510 0.006 0.000 1.409 133 N CA -0.238 52.808 53.050 -0.008 0.000 0.836 133 N CB 1.789 40.267 38.487 -0.015 0.000 1.384 133 N HN -0.084 nan 8.380 nan 0.000 0.490 134 V N 0.853 120.768 119.914 0.001 0.000 2.623 134 V HA 0.483 4.604 4.120 0.002 0.000 0.304 134 V C -0.691 175.399 176.094 -0.006 0.000 1.054 134 V CA -0.802 61.499 62.300 0.000 0.000 0.882 134 V CB 2.278 34.097 31.823 -0.007 0.000 1.002 134 V HN -0.240 nan 8.190 nan 0.000 0.424 135 V N 5.498 125.405 119.914 -0.012 0.000 2.350 135 V HA 0.431 4.552 4.120 0.002 0.000 0.285 135 V C -0.107 175.957 176.094 -0.050 0.000 1.014 135 V CA -0.505 61.780 62.300 -0.025 0.000 0.831 135 V CB 2.038 33.847 31.823 -0.023 0.000 1.000 135 V HN 0.679 nan 8.190 nan 0.000 0.433 136 V N 5.632 125.521 119.914 -0.041 0.000 2.686 136 V HA 0.474 4.595 4.120 0.002 0.000 0.295 136 V C 0.020 176.080 176.094 -0.056 0.000 1.057 136 V CA -0.571 61.699 62.300 -0.051 0.000 1.012 136 V CB 1.596 33.400 31.823 -0.032 0.000 1.006 136 V HN 0.524 nan 8.190 nan 0.000 0.477 137 V N 5.254 125.122 119.914 -0.077 0.000 2.376 137 V HA 0.495 4.617 4.120 0.002 0.000 0.287 137 V C 0.163 176.245 176.094 -0.020 0.000 1.015 137 V CA -0.631 61.631 62.300 -0.064 0.000 0.834 137 V CB 1.187 32.925 31.823 -0.141 0.000 1.001 137 V HN 0.892 nan 8.190 nan 0.000 0.428 138 R N 2.368 122.892 120.500 0.040 0.000 2.782 138 R HA 0.478 4.819 4.340 0.002 0.000 0.258 138 R C 0.699 177.064 176.300 0.109 0.000 1.055 138 R CA -0.840 55.289 56.100 0.048 0.000 1.065 138 R CB 1.530 31.841 30.300 0.019 0.000 1.172 138 R HN 0.595 nan 8.270 nan 0.000 0.510 139 E N 0.218 120.461 120.200 0.070 0.000 2.153 139 E HA -0.114 4.237 4.350 0.002 0.000 0.194 139 E C 0.282 176.967 176.600 0.142 0.000 0.988 139 E CA 1.494 57.953 56.400 0.099 0.000 0.811 139 E CB 0.317 30.046 29.700 0.049 0.000 0.746 139 E HN 0.651 nan 8.360 nan 0.000 0.466 140 T N -5.739 108.804 114.554 -0.018 0.000 2.787 140 T HA 0.595 4.946 4.350 0.002 0.000 0.297 140 T C 0.753 174.943 174.700 -0.849 0.000 1.221 140 T CA -0.380 61.489 62.100 -0.386 0.000 1.006 140 T CB 0.967 69.675 68.868 -0.266 0.000 1.328 140 T HN -0.137 nan 8.240 nan 0.000 0.509 141 A N 0.079 121.886 122.820 -1.688 0.000 2.186 141 A HA 0.100 4.422 4.320 0.002 0.000 0.219 141 A C 0.950 178.193 177.584 -0.569 0.000 1.159 141 A CA 1.045 52.269 52.037 -1.355 0.000 0.680 141 A CB -0.990 16.991 19.000 -1.697 0.000 0.787 141 A HN 0.825 nan 8.150 nan 0.000 0.467 142 D N -0.340 119.810 120.400 -0.418 0.000 2.371 142 D HA 0.203 4.844 4.640 0.002 0.000 0.256 142 D C -1.718 174.485 176.300 -0.161 0.000 1.193 142 D CA -2.072 51.787 54.000 -0.234 0.000 0.881 142 D CB 1.214 41.908 40.800 -0.176 0.000 1.143 142 D HN 0.052 nan 8.370 nan 0.000 0.473 143 P HA -0.046 nan 4.420 nan 0.000 0.226 143 P C 0.646 177.909 177.300 -0.062 0.000 1.153 143 P CA 0.823 63.875 63.100 -0.080 0.000 0.777 143 P CB 0.256 31.918 31.700 -0.063 0.000 0.794 144 K N -0.051 120.309 120.400 -0.066 0.000 2.487 144 K HA 0.084 4.406 4.320 0.002 0.000 0.192 144 K C 0.912 177.484 176.600 -0.047 0.000 1.027 144 K CA 0.109 56.367 56.287 -0.050 0.000 1.054 144 K CB -0.023 32.448 32.500 -0.047 0.000 0.824 144 K HN 0.279 nan 8.250 nan 0.000 0.510 145 S N 0.056 115.723 115.700 -0.056 0.000 2.707 145 S HA 0.516 4.987 4.470 0.002 0.000 0.276 145 S C 0.172 174.755 174.600 -0.029 0.000 1.179 145 S CA -1.074 57.097 58.200 -0.047 0.000 0.992 145 S CB 1.486 64.646 63.200 -0.067 0.000 1.030 145 S HN 0.132 nan 8.310 nan 0.000 0.554 146 A N 0.980 123.789 122.820 -0.017 0.000 2.477 146 A HA 0.477 4.798 4.320 0.002 0.000 0.246 146 A C 0.169 177.749 177.584 -0.007 0.000 1.078 146 A CA -0.564 51.467 52.037 -0.009 0.000 0.770 146 A CB -0.377 18.622 19.000 -0.001 0.000 1.011 146 A HN 0.816 nan 8.150 nan 0.000 0.494 147 V N 3.506 123.412 119.914 -0.013 0.000 2.637 147 V HA 0.074 4.196 4.120 0.002 0.000 0.296 147 V C 1.086 177.167 176.094 -0.021 0.000 1.046 147 V CA 0.445 62.733 62.300 -0.021 0.000 1.066 147 V CB 1.132 32.938 31.823 -0.028 0.000 0.968 147 V HN 1.058 nan 8.190 nan 0.000 0.483 148 K N 2.295 122.675 120.400 -0.034 0.000 2.365 148 K HA 0.314 4.635 4.320 0.002 0.000 0.195 148 K C -0.094 176.452 176.600 -0.088 0.000 1.079 148 K CA 0.177 56.440 56.287 -0.039 0.000 0.979 148 K CB 0.677 33.162 32.500 -0.025 0.000 0.929 148 K HN 0.646 nan 8.250 nan 0.000 0.523 149 E N 0.811 120.937 120.200 -0.123 0.000 2.388 149 E HA 0.220 4.571 4.350 0.002 0.000 0.282 149 E C -1.322 175.192 176.600 -0.143 0.000 1.026 149 E CA -0.534 55.755 56.400 -0.184 0.000 0.820 149 E CB 1.965 31.430 29.700 -0.390 0.000 1.226 149 E HN 0.087 nan 8.360 nan 0.000 0.432 150 R N 1.589 122.019 120.500 -0.116 0.000 2.494 150 R HA 0.696 5.037 4.340 0.002 0.000 0.305 150 R C -0.286 175.971 176.300 -0.072 0.000 0.959 150 R CA -0.750 55.301 56.100 -0.081 0.000 0.864 150 R CB 1.455 31.727 30.300 -0.046 0.000 1.159 150 R HN 0.276 nan 8.270 nan 0.000 0.446 151 L N 2.471 123.663 121.223 -0.052 0.000 2.362 151 L HA 0.438 4.779 4.340 0.002 0.000 0.275 151 L C -0.244 176.667 176.870 0.070 0.000 0.998 151 L CA -0.991 53.863 54.840 0.023 0.000 0.820 151 L CB 2.067 44.099 42.059 -0.046 0.000 1.270 151 L HN 0.476 nan 8.230 nan 0.000 0.415 152 Q N 1.699 121.573 119.800 0.123 0.000 2.230 152 Q HA 0.774 5.115 4.340 0.002 0.000 0.248 152 Q C -0.736 175.359 176.000 0.160 0.000 0.915 152 Q CA -0.314 55.547 55.803 0.096 0.000 0.900 152 Q CB 2.222 30.994 28.738 0.056 0.000 1.229 152 Q HN 0.749 nan 8.270 nan 0.000 0.439 153 A N 2.606 125.492 122.820 0.112 0.000 2.488 153 A HA 0.287 4.608 4.320 0.002 0.000 0.295 153 A C -0.811 176.817 177.584 0.073 0.000 1.045 153 A CA -0.674 51.449 52.037 0.143 0.000 0.703 153 A CB 1.284 20.371 19.000 0.146 0.000 1.271 153 A HN 0.844 nan 8.150 nan 0.000 0.400 154 D N 0.691 121.131 120.400 0.068 0.000 2.088 154 D HA -0.051 4.590 4.640 0.002 0.000 0.191 154 D C 0.333 176.502 176.300 -0.219 0.000 0.992 154 D CA 1.919 55.849 54.000 -0.116 0.000 0.831 154 D CB -0.000 40.729 40.800 -0.118 0.000 0.973 154 D HN 0.692 nan 8.370 nan 0.000 0.447 155 H N -0.707 118.515 119.070 0.254 0.000 2.492 155 H HA 0.522 5.079 4.556 0.002 0.000 0.345 155 H C -0.444 175.045 175.328 0.268 0.000 1.136 155 H CA -0.609 55.632 56.048 0.323 0.000 1.202 155 H CB 1.735 31.844 29.762 0.579 0.000 1.524 155 H HN -0.002 nan 8.280 nan 0.000 0.506 156 I N 3.121 123.875 120.570 0.307 0.000 2.436 156 I HA 0.071 4.242 4.170 0.002 0.000 0.289 156 I C -0.763 175.521 176.117 0.279 0.000 1.010 156 I CA -0.847 60.579 61.300 0.209 0.000 1.098 156 I CB 2.095 40.143 38.000 0.080 0.000 1.266 156 I HN 0.137 nan 8.210 nan 0.000 0.434 157 L N 7.852 129.231 121.223 0.261 0.000 2.272 157 L HA 0.497 4.839 4.340 0.002 0.000 0.289 157 L C -0.779 176.188 176.870 0.160 0.000 1.032 157 L CA -0.296 54.697 54.840 0.255 0.000 0.810 157 L CB 1.060 43.255 42.059 0.226 0.000 1.205 157 L HN 0.416 nan 8.230 nan 0.000 0.422 158 L N 6.221 127.531 121.223 0.146 0.000 2.283 158 L HA 0.596 4.937 4.340 0.002 0.000 0.287 158 L C 0.480 177.416 176.870 0.109 0.000 1.073 158 L CA -0.161 54.742 54.840 0.104 0.000 0.822 158 L CB 0.901 43.011 42.059 0.085 0.000 1.186 158 L HN 0.849 nan 8.230 nan 0.000 0.436 159 A N 1.237 124.116 122.820 0.098 0.000 3.106 159 A HA 0.267 4.589 4.320 0.002 0.000 0.227 159 A C 0.793 178.434 177.584 0.095 0.000 0.920 159 A CA -0.259 51.840 52.037 0.103 0.000 1.088 159 A CB -0.073 18.994 19.000 0.112 0.000 1.233 159 A HN 0.693 nan 8.150 nan 0.000 0.503 160 T N -3.103 111.504 114.554 0.088 0.000 3.107 160 T HA 0.467 4.818 4.350 0.002 0.000 0.249 160 T C 1.331 176.101 174.700 0.118 0.000 1.096 160 T CA 0.940 63.087 62.100 0.079 0.000 1.012 160 T CB -0.008 68.894 68.868 0.057 0.000 0.977 160 T HN 2.021 nan 8.240 nan 0.000 0.527 161 G N 1.917 110.796 108.800 0.132 0.000 2.525 161 G HA2 -0.105 3.856 3.960 0.002 0.000 0.248 161 G HA3 -0.105 3.856 3.960 0.002 0.000 0.248 161 G C -0.002 175.011 174.900 0.187 0.000 1.238 161 G CA 0.034 45.232 45.100 0.163 0.000 0.926 161 G HN 1.425 nan 8.290 nan 0.000 0.574 162 S N -1.666 114.177 115.700 0.238 0.000 2.900 162 S HA 0.848 5.319 4.470 0.002 0.000 0.320 162 S C -0.866 173.993 174.600 0.432 0.000 1.130 162 S CA 0.192 58.556 58.200 0.273 0.000 0.863 162 S CB 2.641 65.968 63.200 0.211 0.000 1.295 162 S HN 1.881 nan 8.310 nan 0.000 0.596 163 W N 0.523 121.884 121.300 0.102 0.000 3.419 163 W HA 0.380 5.042 4.660 0.003 0.000 0.298 163 W C -3.461 173.103 176.519 0.076 0.000 1.260 163 W CA -1.819 55.586 57.345 0.099 0.000 1.199 163 W CB 1.507 31.030 29.460 0.106 0.000 1.349 163 W HN 0.477 nan 8.180 nan 0.000 0.557 164 P HA -0.039 nan 4.420 nan 0.000 0.268 164 P C -0.824 176.473 177.300 -0.005 0.000 1.205 164 P CA 0.592 63.576 63.100 -0.192 0.000 0.771 164 P CB 0.556 32.050 31.700 -0.343 0.000 0.858 165 Q N 2.765 122.581 119.800 0.027 0.000 2.279 165 Q HA 0.317 4.658 4.340 0.002 0.000 0.256 165 Q C -0.952 175.069 176.000 0.035 0.000 0.937 165 Q CA -0.315 55.528 55.803 0.066 0.000 0.933 165 Q CB 0.372 29.149 28.738 0.066 0.000 1.189 165 Q HN 0.310 nan 8.270 nan 0.000 0.417 166 M N 6.693 126.324 119.600 0.052 0.000 2.044 166 M HA 0.357 4.838 4.480 0.002 0.000 0.333 166 M C -2.277 174.040 176.300 0.028 0.000 1.004 166 M CA -2.373 52.944 55.300 0.028 0.000 0.954 166 M CB 0.757 33.379 32.600 0.036 0.000 1.468 166 M HN 0.491 nan 8.290 nan 0.000 0.414 167 P HA 0.131 nan 4.420 nan 0.000 0.268 167 P C -0.127 177.179 177.300 0.010 0.000 1.205 167 P CA -0.171 62.940 63.100 0.018 0.000 0.771 167 P CB 0.590 32.298 31.700 0.014 0.000 0.858 168 A N 4.586 127.413 122.820 0.012 0.000 2.958 168 A HA 0.236 4.557 4.320 0.002 0.000 0.247 168 A C 1.069 178.653 177.584 -0.001 0.000 1.679 168 A CA -0.606 51.435 52.037 0.006 0.000 1.345 168 A CB -1.667 17.339 19.000 0.010 0.000 1.013 168 A HN 0.616 nan 8.150 nan 0.000 0.641 169 I N -2.409 118.157 120.570 -0.008 0.000 2.662 169 I HA 0.451 4.622 4.170 0.002 0.000 0.291 169 I C -2.268 173.840 176.117 -0.015 0.000 1.046 169 I CA -2.488 58.804 61.300 -0.013 0.000 1.361 169 I CB 0.745 38.730 38.000 -0.025 0.000 1.429 169 I HN 0.063 nan 8.210 nan 0.000 0.558 170 P HA 0.092 nan 4.420 nan 0.000 0.267 170 P C 0.687 177.992 177.300 0.009 0.000 1.209 170 P CA 0.816 63.916 63.100 -0.001 0.000 0.763 170 P CB 0.867 32.571 31.700 0.006 0.000 0.816 171 G N 3.366 112.172 108.800 0.010 0.000 2.176 171 G HA2 -0.352 3.609 3.960 0.002 0.000 0.253 171 G HA3 -0.352 3.609 3.960 0.002 0.000 0.253 171 G C 0.782 175.659 174.900 -0.039 0.000 0.979 171 G CA 0.175 45.309 45.100 0.057 0.000 0.641 171 G HN 0.521 nan 8.290 nan 0.000 0.530 172 I N 1.978 122.515 120.570 -0.055 0.000 2.227 172 I HA -0.250 3.921 4.170 0.002 0.000 0.250 172 I C 2.593 178.648 176.117 -0.103 0.000 1.087 172 I CA 2.837 64.100 61.300 -0.060 0.000 1.352 172 I CB 0.008 37.985 38.000 -0.038 0.000 1.043 172 I HN 0.557 nan 8.210 nan 0.000 0.425 173 E N -0.656 119.422 120.200 -0.202 0.000 2.478 173 E HA -0.233 4.118 4.350 0.002 0.000 0.198 173 E C 1.139 177.553 176.600 -0.309 0.000 1.046 173 E CA 1.141 57.396 56.400 -0.242 0.000 0.870 173 E CB -0.853 28.691 29.700 -0.261 0.000 0.818 173 E HN 0.650 nan 8.360 nan 0.000 0.527 174 H N -0.149 118.913 119.070 -0.014 0.000 2.533 174 H HA 0.212 4.769 4.556 0.002 0.000 0.271 174 H C 0.229 175.536 175.328 -0.036 0.000 1.000 174 H CA -0.160 55.875 56.048 -0.022 0.000 1.149 174 H CB -0.120 29.627 29.762 -0.026 0.000 1.375 174 H HN 0.131 nan 8.280 nan 0.000 0.582 175 C N 1.597 120.904 119.300 0.012 0.000 2.399 175 C HA 0.555 5.016 4.460 0.002 0.000 0.348 175 C C 1.172 176.140 174.990 -0.036 0.000 1.183 175 C CA -0.894 58.112 59.018 -0.019 0.000 2.023 175 C CB 1.264 28.982 27.740 -0.036 0.000 2.361 175 C HN 0.416 nan 8.230 nan 0.000 0.521 176 I N 0.524 121.056 120.570 -0.063 0.000 3.217 176 I HA 0.864 5.036 4.170 0.002 0.000 0.308 176 I C 0.138 176.172 176.117 -0.137 0.000 1.091 176 I CA -0.155 61.092 61.300 -0.088 0.000 1.013 176 I CB 1.759 39.708 38.000 -0.084 0.000 1.250 176 I HN 0.691 nan 8.210 nan 0.000 0.496 177 S N 0.160 115.741 115.700 -0.200 0.000 2.801 177 S HA 0.352 4.823 4.470 0.002 0.000 0.312 177 S C 0.947 175.336 174.600 -0.351 0.000 1.112 177 S CA 0.024 58.065 58.200 -0.265 0.000 0.943 177 S CB 0.996 64.009 63.200 -0.313 0.000 1.269 177 S HN 0.878 nan 8.310 nan 0.000 0.558 178 S N 1.102 116.554 115.700 -0.413 0.000 2.419 178 S HA -0.166 4.305 4.470 0.002 0.000 0.233 178 S C 1.402 175.834 174.600 -0.279 0.000 1.016 178 S CA 1.213 59.069 58.200 -0.573 0.000 0.974 178 S CB -1.045 61.909 63.200 -0.409 0.000 0.786 178 S HN 0.657 nan 8.310 nan 0.000 0.492 179 N N 2.240 120.779 118.700 -0.268 0.000 2.069 179 N HA -0.099 4.643 4.740 0.002 0.000 0.191 179 N C 1.662 177.068 175.510 -0.173 0.000 1.031 179 N CA 1.886 54.755 53.050 -0.301 0.000 0.852 179 N CB -0.553 37.344 38.487 -0.984 0.000 1.018 179 N HN 0.579 nan 8.380 nan 0.000 0.423 180 E N 0.732 120.781 120.200 -0.251 0.000 2.152 180 E HA 0.087 4.438 4.350 0.002 0.000 0.192 180 E C 1.950 178.644 176.600 0.156 0.000 0.983 180 E CA 0.842 57.267 56.400 0.042 0.000 0.818 180 E CB -0.376 29.324 29.700 0.001 0.000 0.758 180 E HN 0.342 nan 8.360 nan 0.000 0.467 181 A N 0.509 123.300 122.820 -0.048 0.000 1.917 181 A HA -0.218 4.103 4.320 0.002 0.000 0.219 181 A C 1.808 179.467 177.584 0.126 0.000 1.182 181 A CA 1.427 53.443 52.037 -0.036 0.000 0.633 181 A CB -0.970 17.627 19.000 -0.671 0.000 0.819 181 A HN 0.273 nan 8.150 nan 0.000 0.448 182 F N -2.252 117.767 119.950 0.116 0.000 2.408 182 F HA -0.099 4.429 4.527 0.003 0.000 0.300 182 F C 1.334 176.866 175.800 -0.447 0.000 1.090 182 F CA 1.138 59.053 58.000 -0.141 0.000 1.427 182 F CB -0.319 38.505 39.000 -0.292 0.000 1.070 182 F HN 0.345 nan 8.300 nan 0.000 0.549 183 Y N -1.133 119.395 120.300 0.380 0.000 2.588 183 Y HA 0.316 4.868 4.550 0.002 0.000 0.247 183 Y C 0.530 176.624 175.900 0.323 0.000 1.157 183 Y CA -0.912 57.375 58.100 0.312 0.000 1.215 183 Y CB -0.269 38.383 38.460 0.320 0.000 1.245 183 Y HN -0.265 nan 8.280 nan 0.000 0.534 184 L N 4.052 125.568 121.223 0.488 0.000 2.559 184 L HA -0.044 4.297 4.340 0.002 0.000 0.282 184 L C -1.183 176.009 176.870 0.537 0.000 1.232 184 L CA -0.737 54.369 54.840 0.443 0.000 0.885 184 L CB 0.566 42.847 42.059 0.370 0.000 1.131 184 L HN 0.014 nan 8.230 nan 0.000 0.498 185 P HA 0.016 nan 4.420 nan 0.000 0.230 185 P C -0.079 177.419 177.300 0.329 0.000 1.168 185 P CA 0.911 64.196 63.100 0.308 0.000 0.793 185 P CB 0.591 32.406 31.700 0.191 0.000 0.851 186 E N 0.573 120.893 120.200 0.201 0.000 2.288 186 E HA 0.390 4.741 4.350 0.002 0.000 0.268 186 E C -2.671 173.704 176.600 -0.375 0.000 0.885 186 E CA -2.650 53.774 56.400 0.040 0.000 0.767 186 E CB 1.877 31.576 29.700 -0.001 0.000 1.220 186 E HN 0.081 nan 8.360 nan 0.000 0.427 187 P HA 0.261 nan 4.420 nan 0.000 0.279 187 P C -2.541 174.459 177.300 -0.500 0.000 1.239 187 P CA -1.568 60.940 63.100 -0.986 0.000 0.789 187 P CB 0.260 31.546 31.700 -0.689 0.000 0.933 188 P HA 0.230 nan 4.420 nan 0.000 0.275 188 P C 0.798 177.938 177.300 -0.267 0.000 1.227 188 P CA -0.246 62.623 63.100 -0.386 0.000 0.781 188 P CB 1.351 32.733 31.700 -0.529 0.000 0.906 189 R N 2.751 123.145 120.500 -0.176 0.000 2.062 189 R HA 0.002 4.344 4.340 0.002 0.000 0.229 189 R C 0.458 176.694 176.300 -0.105 0.000 1.128 189 R CA 0.985 57.017 56.100 -0.114 0.000 0.960 189 R CB 0.210 30.463 30.300 -0.078 0.000 0.855 189 R HN 0.453 nan 8.270 nan 0.000 0.432 190 R N 0.336 120.766 120.500 -0.117 0.000 2.387 190 R HA 0.365 4.706 4.340 0.002 0.000 0.314 190 R C -1.448 174.758 176.300 -0.157 0.000 0.958 190 R CA -0.447 55.591 56.100 -0.103 0.000 0.846 190 R CB 2.565 32.825 30.300 -0.067 0.000 1.147 190 R HN 0.005 nan 8.270 nan 0.000 0.447 191 V N 4.765 124.583 119.914 -0.159 0.000 2.789 191 V HA 0.531 4.652 4.120 0.002 0.000 0.311 191 V C -1.626 174.416 176.094 -0.086 0.000 1.073 191 V CA -1.054 61.121 62.300 -0.208 0.000 0.921 191 V CB 2.059 33.610 31.823 -0.453 0.000 1.009 191 V HN 0.602 nan 8.190 nan 0.000 0.426 192 L N 6.165 127.349 121.223 -0.065 0.000 2.287 192 L HA 0.785 5.127 4.340 0.002 0.000 0.287 192 L C 0.176 177.056 176.870 0.016 0.000 1.022 192 L CA 0.339 55.185 54.840 0.010 0.000 0.814 192 L CB 1.806 43.888 42.059 0.038 0.000 1.217 192 L HN 0.926 nan 8.230 nan 0.000 0.420 193 T N 2.341 116.934 114.554 0.064 0.000 2.767 193 T HA 0.651 5.003 4.350 0.002 0.000 0.284 193 T C -0.364 174.380 174.700 0.074 0.000 0.973 193 T CA -0.716 61.429 62.100 0.074 0.000 0.996 193 T CB 1.146 70.092 68.868 0.130 0.000 0.927 193 T HN 0.316 nan 8.240 nan 0.000 0.456 194 V N 3.192 123.140 119.914 0.056 0.000 2.328 194 V HA 0.842 4.963 4.120 0.002 0.000 0.278 194 V C 0.749 176.893 176.094 0.083 0.000 1.021 194 V CA 0.053 62.404 62.300 0.086 0.000 0.838 194 V CB 0.355 32.215 31.823 0.061 0.000 0.999 194 V HN 1.486 nan 8.190 nan 0.000 0.447 195 G N 3.246 112.126 108.800 0.133 0.000 2.307 195 G HA2 0.366 4.327 3.960 0.002 0.000 0.348 195 G HA3 0.366 4.327 3.960 0.002 0.000 0.348 195 G C 0.149 175.074 174.900 0.043 0.000 1.603 195 G CA -0.259 44.916 45.100 0.125 0.000 0.961 195 G HN 0.941 nan 8.290 nan 0.000 0.686 196 G N -0.431 108.282 108.800 -0.145 0.000 3.126 196 G HA2 0.576 4.537 3.960 0.002 0.000 0.224 196 G HA3 0.576 4.537 3.960 0.002 0.000 0.224 196 G C 0.913 175.604 174.900 -0.348 0.000 1.142 196 G CA 1.159 45.911 45.100 -0.579 0.000 0.759 196 G HN 1.254 nan 8.290 nan 0.000 0.550 197 G N 0.039 108.750 108.800 -0.149 0.000 2.525 197 G HA2 0.391 4.353 3.960 0.002 0.000 0.287 197 G HA3 0.391 4.353 3.960 0.002 0.000 0.287 197 G C 0.847 175.754 174.900 0.012 0.000 1.350 197 G CA -0.281 44.820 45.100 0.001 0.000 1.039 197 G HN 0.225 nan 8.290 nan 0.000 0.513 198 F N -0.943 119.018 119.950 0.018 0.000 2.171 198 F HA 0.004 4.532 4.527 0.001 0.000 0.300 198 F C 2.085 177.906 175.800 0.036 0.000 1.090 198 F CA 1.114 59.108 58.000 -0.009 0.000 1.293 198 F CB -0.447 38.579 39.000 0.043 0.000 1.013 198 F HN 0.177 nan 8.300 nan 0.000 0.486 199 I N -0.036 120.090 120.570 -0.741 0.000 2.286 199 I HA -0.221 3.950 4.170 0.002 0.000 0.245 199 I C 2.819 178.901 176.117 -0.059 0.000 1.104 199 I CA 1.326 62.359 61.300 -0.444 0.000 1.397 199 I CB -0.664 37.019 38.000 -0.529 0.000 1.072 199 I HN 0.383 nan 8.210 nan 0.000 0.417 200 S N 0.706 116.355 115.700 -0.086 0.000 2.343 200 S HA -0.150 4.321 4.470 0.002 0.000 0.219 200 S C 2.154 176.772 174.600 0.030 0.000 1.033 200 S CA 1.561 59.762 58.200 0.002 0.000 1.014 200 S CB -0.306 62.884 63.200 -0.016 0.000 0.915 200 S HN 0.207 nan 8.310 nan 0.000 0.435 201 V N 1.829 121.731 119.914 -0.019 0.000 2.324 201 V HA -0.212 3.909 4.120 0.002 0.000 0.250 201 V C 2.501 178.580 176.094 -0.025 0.000 1.060 201 V CA 2.380 64.663 62.300 -0.027 0.000 1.042 201 V CB -0.883 30.898 31.823 -0.070 0.000 0.650 201 V HN 0.542 nan 8.190 nan 0.000 0.450 202 E N -0.822 119.361 120.200 -0.028 0.000 2.047 202 E HA -0.165 4.186 4.350 0.002 0.000 0.191 202 E C 2.099 178.550 176.600 -0.248 0.000 0.987 202 E CA 1.317 57.659 56.400 -0.096 0.000 0.799 202 E CB -0.211 29.449 29.700 -0.067 0.000 0.752 202 E HN 0.569 nan 8.360 nan 0.000 0.449 203 F N 1.043 120.879 119.950 -0.189 0.000 2.126 203 F HA -0.210 4.318 4.527 0.002 0.000 0.299 203 F C 2.404 178.059 175.800 -0.242 0.000 1.096 203 F CA 1.209 58.997 58.000 -0.353 0.000 1.255 203 F CB -0.613 38.186 39.000 -0.336 0.000 0.997 203 F HN 0.014 nan 8.300 nan 0.000 0.479 204 A N 0.168 123.060 122.820 0.121 0.000 1.917 204 A HA -0.196 4.125 4.320 0.002 0.000 0.219 204 A C 2.554 180.178 177.584 0.066 0.000 1.182 204 A CA 2.074 54.196 52.037 0.142 0.000 0.633 204 A CB -1.661 17.394 19.000 0.091 0.000 0.819 204 A HN 0.434 nan 8.150 nan 0.000 0.448 205 G N -0.492 108.299 108.800 -0.014 0.000 2.408 205 G HA2 -0.095 3.867 3.960 0.002 0.000 0.217 205 G HA3 -0.095 3.867 3.960 0.002 0.000 0.217 205 G C 1.515 176.409 174.900 -0.010 0.000 1.150 205 G CA 1.011 46.101 45.100 -0.018 0.000 0.776 205 G HN 0.488 nan 8.290 nan 0.000 0.542 206 I N -0.154 120.348 120.570 -0.114 0.000 2.202 206 I HA -0.070 4.101 4.170 0.002 0.000 0.242 206 I C 2.352 178.538 176.117 0.115 0.000 1.091 206 I CA 0.770 62.023 61.300 -0.078 0.000 1.368 206 I CB -0.207 37.564 38.000 -0.382 0.000 1.058 206 I HN 0.034 nan 8.210 nan 0.000 0.410 207 F N 0.892 120.929 119.950 0.144 0.000 2.171 207 F HA -0.195 4.332 4.527 0.001 0.000 0.300 207 F C 2.340 178.177 175.800 0.062 0.000 1.090 207 F CA 1.351 59.391 58.000 0.066 0.000 1.293 207 F CB -1.299 37.700 39.000 -0.001 0.000 1.013 207 F HN 0.139 nan 8.300 nan 0.000 0.486 208 N N 0.472 119.308 118.700 0.227 0.000 2.149 208 N HA -0.172 4.569 4.740 0.002 0.000 0.188 208 N C 1.756 177.322 175.510 0.094 0.000 1.019 208 N CA 1.491 54.615 53.050 0.123 0.000 0.857 208 N CB -0.258 38.271 38.487 0.069 0.000 0.997 208 N HN 0.187 nan 8.380 nan 0.000 0.426 209 A N -1.483 121.407 122.820 0.117 0.000 2.021 209 A HA 0.033 4.354 4.320 0.002 0.000 0.216 209 A C 1.193 178.724 177.584 -0.088 0.000 1.163 209 A CA 0.699 52.739 52.037 0.004 0.000 0.676 209 A CB -0.505 18.483 19.000 -0.020 0.000 0.818 209 A HN 0.470 nan 8.150 nan 0.000 0.453 210 Y N 0.894 121.280 120.300 0.142 0.000 2.485 210 Y HA 0.136 4.687 4.550 0.002 0.000 0.260 210 Y C 0.902 176.840 175.900 0.062 0.000 1.173 210 Y CA -0.202 57.998 58.100 0.167 0.000 1.252 210 Y CB 0.208 38.887 38.460 0.364 0.000 1.123 210 Y HN 0.294 nan 8.280 nan 0.000 0.524 211 K N 0.905 121.377 120.400 0.121 0.000 2.295 211 K HA 0.267 4.588 4.320 0.002 0.000 0.270 211 K C -2.826 173.787 176.600 0.022 0.000 1.011 211 K CA -1.668 54.640 56.287 0.035 0.000 0.953 211 K CB 0.264 32.774 32.500 0.018 0.000 0.956 211 K HN -0.103 nan 8.250 nan 0.000 0.477 212 P HA 0.183 nan 4.420 nan 0.000 0.273 212 P C -2.520 174.783 177.300 0.004 0.000 1.250 212 P CA -1.313 61.791 63.100 0.007 0.000 0.793 212 P CB -0.367 31.328 31.700 -0.008 0.000 1.011 213 P HA 0.011 nan 4.420 nan 0.000 0.263 213 P C 0.938 178.238 177.300 0.001 0.000 1.175 213 P CA 1.595 64.700 63.100 0.008 0.000 0.761 213 P CB -0.133 31.574 31.700 0.012 0.000 0.794 214 G N 1.772 110.572 108.800 -0.000 0.000 2.184 214 G HA2 -0.192 3.769 3.960 0.002 0.000 0.264 214 G HA3 -0.192 3.769 3.960 0.002 0.000 0.264 214 G C 0.685 175.579 174.900 -0.011 0.000 0.975 214 G CA -0.068 45.029 45.100 -0.005 0.000 0.642 214 G HN 0.902 nan 8.290 nan 0.000 0.536 215 G N -0.666 108.126 108.800 -0.012 0.000 2.634 215 G HA2 0.552 4.514 3.960 0.002 0.000 0.255 215 G HA3 0.552 4.514 3.960 0.002 0.000 0.255 215 G C -0.187 174.703 174.900 -0.017 0.000 1.205 215 G CA 0.597 45.684 45.100 -0.021 0.000 0.884 215 G HN 0.853 nan 8.290 nan 0.000 0.549 216 K N -0.366 120.021 120.400 -0.023 0.000 2.589 216 K HA 0.396 4.717 4.320 0.002 0.000 0.253 216 K C -1.064 175.529 176.600 -0.013 0.000 0.974 216 K CA -0.519 55.760 56.287 -0.014 0.000 0.835 216 K CB 1.732 34.223 32.500 -0.014 0.000 1.272 216 K HN 0.317 nan 8.250 nan 0.000 0.444 217 V N 3.690 123.609 119.914 0.008 0.000 2.432 217 V HA 0.506 4.627 4.120 0.002 0.000 0.275 217 V C -0.272 175.835 176.094 0.022 0.000 1.043 217 V CA -0.375 61.942 62.300 0.029 0.000 0.925 217 V CB 1.483 33.356 31.823 0.082 0.000 0.985 217 V HN 0.837 nan 8.190 nan 0.000 0.466 218 T N 6.422 120.992 114.554 0.027 0.000 2.812 218 T HA 0.576 4.927 4.350 0.002 0.000 0.282 218 T C -0.591 174.140 174.700 0.052 0.000 0.990 218 T CA -0.300 61.818 62.100 0.030 0.000 0.960 218 T CB 1.452 70.342 68.868 0.036 0.000 0.948 218 T HN 0.545 nan 8.240 nan 0.000 0.438 219 L N 4.252 125.502 121.223 0.046 0.000 2.317 219 L HA 0.789 5.131 4.340 0.002 0.000 0.281 219 L C -0.237 176.675 176.870 0.070 0.000 1.024 219 L CA -0.595 54.283 54.840 0.063 0.000 0.810 219 L CB 0.485 42.571 42.059 0.046 0.000 1.240 219 L HN 0.959 nan 8.230 nan 0.000 0.427 220 C N 2.640 122.007 119.300 0.113 0.000 2.667 220 C HA 0.758 5.220 4.460 0.002 0.000 0.323 220 C C -0.879 174.240 174.990 0.215 0.000 1.214 220 C CA -0.985 58.107 59.018 0.123 0.000 1.721 220 C CB 1.148 28.982 27.740 0.156 0.000 2.275 220 C HN 0.832 nan 8.230 nan 0.000 0.491 221 Y N 1.951 122.260 120.300 0.015 0.000 2.442 221 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 221 Y C 1.190 177.099 175.900 0.016 0.000 1.100 221 Y CA -1.092 57.021 58.100 0.023 0.000 1.034 221 Y CB 1.276 39.744 38.460 0.014 0.000 1.285 221 Y HN 0.939 nan 8.280 nan 0.000 0.440 222 R N 2.270 122.480 120.500 -0.483 0.000 2.148 222 R HA -0.041 4.300 4.340 0.002 0.000 0.227 222 R C -0.755 175.214 176.300 -0.553 0.000 1.103 222 R CA 1.356 57.204 56.100 -0.421 0.000 0.983 222 R CB -0.367 29.765 30.300 -0.279 0.000 0.874 222 R HN 0.673 nan 8.270 nan 0.000 0.451 223 N N 0.238 118.284 118.700 -1.089 0.000 2.593 223 N HA 0.047 4.788 4.740 0.002 0.000 0.304 223 N C 0.121 175.516 175.510 -0.191 0.000 1.296 223 N CA -0.517 52.214 53.050 -0.532 0.000 0.950 223 N CB 0.259 38.547 38.487 -0.332 0.000 1.127 223 N HN -0.041 nan 8.380 nan 0.000 0.587 224 N N -0.778 117.923 118.700 0.002 0.000 2.424 224 N HA 0.153 4.894 4.740 0.002 0.000 0.178 224 N C -1.219 174.372 175.510 0.135 0.000 1.060 224 N CA 0.295 53.376 53.050 0.051 0.000 0.901 224 N CB 0.231 38.732 38.487 0.023 0.000 0.979 224 N HN 0.353 nan 8.380 nan 0.000 0.451 225 L N 0.908 122.287 121.223 0.260 0.000 2.543 225 L HA 0.431 4.772 4.340 0.002 0.000 0.265 225 L C -0.625 176.344 176.870 0.166 0.000 0.945 225 L CA -0.948 54.001 54.840 0.182 0.000 0.869 225 L CB 1.184 43.303 42.059 0.099 0.000 1.294 225 L HN 0.122 nan 8.230 nan 0.000 0.405 226 I N 2.036 122.597 120.570 -0.016 0.000 3.138 226 I HA 0.339 4.510 4.170 0.002 0.000 0.288 226 I C 0.286 176.275 176.117 -0.213 0.000 1.148 226 I CA -0.681 60.427 61.300 -0.321 0.000 1.315 226 I CB 0.308 38.175 38.000 -0.222 0.000 1.426 226 I HN 0.759 nan 8.210 nan 0.000 0.615 227 L N 0.341 121.413 121.223 -0.252 0.000 3.601 227 L HA -0.185 4.156 4.340 0.002 0.000 0.469 227 L C 0.546 177.516 176.870 0.165 0.000 1.294 227 L CA 0.341 55.171 54.840 -0.018 0.000 0.829 227 L CB -1.456 40.517 42.059 -0.143 0.000 1.628 227 L HN 0.727 nan 8.230 nan 0.000 0.868 228 R N 0.594 121.134 120.500 0.067 0.000 2.585 228 R HA 0.292 4.633 4.340 0.002 0.000 0.275 228 R C 1.416 177.789 176.300 0.122 0.000 1.018 228 R CA 1.488 57.655 56.100 0.110 0.000 1.072 228 R CB 0.374 30.755 30.300 0.134 0.000 0.953 228 R HN 0.496 nan 8.270 nan 0.000 0.419 229 G N 2.786 111.607 108.800 0.035 0.000 2.238 229 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 229 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 229 G C -0.209 174.495 174.900 -0.327 0.000 0.996 229 G CA -0.395 44.625 45.100 -0.133 0.000 0.632 229 G HN 0.482 nan 8.290 nan 0.000 0.503 230 F N 1.361 121.275 119.950 -0.059 0.000 2.408 230 F HA 0.575 5.102 4.527 0.001 0.000 0.325 230 F C 0.830 176.534 175.800 -0.160 0.000 1.082 230 F CA -0.265 57.676 58.000 -0.100 0.000 1.032 230 F CB 0.754 39.708 39.000 -0.076 0.000 1.259 230 F HN 0.083 nan 8.300 nan 0.000 0.503 231 D N 0.922 121.274 120.400 -0.081 0.000 2.525 231 D HA -0.090 4.551 4.640 0.002 0.000 0.235 231 D C 0.991 177.268 176.300 -0.039 0.000 1.137 231 D CA 0.556 54.437 54.000 -0.198 0.000 0.868 231 D CB 0.688 41.322 40.800 -0.276 0.000 1.180 231 D HN 0.678 nan 8.370 nan 0.000 0.465 232 E N 1.408 121.593 120.200 -0.024 0.000 2.112 232 E HA -0.151 4.200 4.350 0.002 0.000 0.190 232 E C 1.430 178.037 176.600 0.013 0.000 0.979 232 E CA 1.006 57.414 56.400 0.012 0.000 0.814 232 E CB 0.185 29.902 29.700 0.029 0.000 0.762 232 E HN 0.645 nan 8.360 nan 0.000 0.460 233 T N 1.408 115.974 114.554 0.021 0.000 2.720 233 T HA -0.167 4.184 4.350 0.002 0.000 0.268 233 T C 1.870 176.562 174.700 -0.014 0.000 1.037 233 T CA 1.320 63.429 62.100 0.015 0.000 1.144 233 T CB -0.173 68.720 68.868 0.042 0.000 0.864 233 T HN 0.191 nan 8.240 nan 0.000 0.444 234 I N 0.552 121.107 120.570 -0.024 0.000 2.252 234 I HA -0.151 4.020 4.170 0.002 0.000 0.245 234 I C 2.770 178.849 176.117 -0.063 0.000 1.102 234 I CA 1.196 62.462 61.300 -0.056 0.000 1.385 234 I CB -0.274 37.697 38.000 -0.049 0.000 1.064 234 I HN 0.150 nan 8.210 nan 0.000 0.414 235 R N 0.743 121.224 120.500 -0.032 0.000 2.091 235 R HA -0.185 4.156 4.340 0.002 0.000 0.238 235 R C 2.121 178.398 176.300 -0.039 0.000 1.136 235 R CA 1.561 57.639 56.100 -0.038 0.000 0.959 235 R CB -0.330 29.972 30.300 0.003 0.000 0.856 235 R HN 0.476 nan 8.270 nan 0.000 0.437 236 E N 0.109 120.295 120.200 -0.024 0.000 2.107 236 E HA -0.188 4.163 4.350 0.002 0.000 0.191 236 E C 1.835 178.415 176.600 -0.033 0.000 0.982 236 E CA 0.844 57.231 56.400 -0.022 0.000 0.809 236 E CB 0.045 29.739 29.700 -0.011 0.000 0.756 236 E HN 0.226 nan 8.360 nan 0.000 0.459 237 E N 1.156 121.331 120.200 -0.042 0.000 2.112 237 E HA -0.094 4.258 4.350 0.002 0.000 0.190 237 E C 1.979 178.544 176.600 -0.058 0.000 0.979 237 E CA 0.361 56.732 56.400 -0.048 0.000 0.814 237 E CB -0.168 29.496 29.700 -0.060 0.000 0.762 237 E HN 0.029 nan 8.360 nan 0.000 0.460 238 V N 0.119 119.984 119.914 -0.081 0.000 2.407 238 V HA -0.259 3.862 4.120 0.002 0.000 0.248 238 V C 1.922 177.972 176.094 -0.073 0.000 1.055 238 V CA 2.452 64.697 62.300 -0.091 0.000 1.049 238 V CB -0.621 31.122 31.823 -0.133 0.000 0.662 238 V HN 0.407 nan 8.190 nan 0.000 0.455 239 T N -0.083 114.432 114.554 -0.065 0.000 2.684 239 T HA -0.255 4.096 4.350 0.002 0.000 0.267 239 T C 1.844 176.511 174.700 -0.055 0.000 1.036 239 T CA 2.067 64.134 62.100 -0.054 0.000 1.148 239 T CB -0.258 68.587 68.868 -0.038 0.000 0.863 239 T HN 0.518 nan 8.240 nan 0.000 0.436 240 K N 0.745 121.116 120.400 -0.048 0.000 2.097 240 K HA -0.061 4.260 4.320 0.002 0.000 0.206 240 K C 2.604 179.160 176.600 -0.073 0.000 1.049 240 K CA 1.139 57.396 56.287 -0.050 0.000 0.933 240 K CB -0.102 32.383 32.500 -0.025 0.000 0.717 240 K HN 0.429 nan 8.250 nan 0.000 0.442 241 Q N 0.382 120.155 119.800 -0.045 0.000 2.245 241 Q HA 0.005 4.346 4.340 0.002 0.000 0.201 241 Q C 2.081 178.012 176.000 -0.114 0.000 0.955 241 Q CA 0.647 56.434 55.803 -0.026 0.000 0.870 241 Q CB 0.119 28.907 28.738 0.083 0.000 0.945 241 Q HN 0.275 nan 8.270 nan 0.000 0.461 242 L N -0.166 121.003 121.223 -0.090 0.000 2.056 242 L HA -0.147 4.194 4.340 0.002 0.000 0.207 242 L C 2.322 179.121 176.870 -0.118 0.000 1.078 242 L CA 1.152 55.939 54.840 -0.088 0.000 0.749 242 L CB -0.507 41.514 42.059 -0.064 0.000 0.901 242 L HN 0.194 nan 8.230 nan 0.000 0.433 243 T N -0.026 114.456 114.554 -0.120 0.000 2.746 243 T HA -0.172 4.179 4.350 0.002 0.000 0.267 243 T C 1.995 176.579 174.700 -0.193 0.000 1.039 243 T CA 1.328 63.354 62.100 -0.124 0.000 1.142 243 T CB -0.243 68.568 68.868 -0.096 0.000 0.866 243 T HN 0.436 nan 8.240 nan 0.000 0.444 244 A N 1.783 124.416 122.820 -0.312 0.000 1.972 244 A HA -0.066 4.255 4.320 0.002 0.000 0.219 244 A C 2.013 179.268 177.584 -0.548 0.000 1.169 244 A CA 1.332 53.050 52.037 -0.531 0.000 0.635 244 A CB -0.524 17.869 19.000 -1.013 0.000 0.810 244 A HN 0.400 nan 8.150 nan 0.000 0.446 245 N N -0.773 117.674 118.700 -0.422 0.000 2.362 245 N HA 0.215 4.956 4.740 0.002 0.000 0.211 245 N C 0.917 176.353 175.510 -0.123 0.000 1.170 245 N CA 0.916 53.830 53.050 -0.227 0.000 0.828 245 N CB -0.087 38.329 38.487 -0.119 0.000 1.034 245 N HN 0.556 nan 8.380 nan 0.000 0.475 246 G N -0.121 108.603 108.800 -0.126 0.000 2.175 246 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 246 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 246 G C 0.076 174.946 174.900 -0.050 0.000 0.982 246 G CA 0.046 45.102 45.100 -0.074 0.000 0.641 246 G HN 0.329 nan 8.290 nan 0.000 0.527 247 I N 1.293 121.832 120.570 -0.052 0.000 2.395 247 I HA 0.413 4.584 4.170 0.002 0.000 0.289 247 I C 0.565 176.662 176.117 -0.033 0.000 1.023 247 I CA -0.534 60.750 61.300 -0.026 0.000 1.350 247 I CB 1.376 39.367 38.000 -0.017 0.000 1.409 247 I HN 0.296 nan 8.210 nan 0.000 0.507 248 E N 7.158 127.346 120.200 -0.020 0.000 2.200 248 E HA 0.449 4.800 4.350 0.002 0.000 0.283 248 E C -1.219 175.368 176.600 -0.021 0.000 1.015 248 E CA -0.387 55.997 56.400 -0.027 0.000 0.819 248 E CB 0.937 30.622 29.700 -0.025 0.000 1.081 248 E HN 0.434 nan 8.360 nan 0.000 0.397 249 I N 5.171 125.725 120.570 -0.028 0.000 2.330 249 I HA 0.242 4.413 4.170 0.002 0.000 0.289 249 I C -0.107 175.994 176.117 -0.028 0.000 1.001 249 I CA -0.267 61.023 61.300 -0.016 0.000 1.193 249 I CB 1.237 39.229 38.000 -0.015 0.000 1.345 249 I HN 0.574 nan 8.210 nan 0.000 0.461 250 M N 6.719 126.298 119.600 -0.034 0.000 2.208 250 M HA 0.268 4.749 4.480 0.002 0.000 0.352 250 M C -0.221 176.044 176.300 -0.059 0.000 1.137 250 M CA -0.478 54.767 55.300 -0.092 0.000 1.091 250 M CB 0.735 33.221 32.600 -0.190 0.000 1.309 250 M HN 0.628 nan 8.290 nan 0.000 0.408 251 T N -0.956 113.578 114.554 -0.034 0.000 2.902 251 T HA 0.390 4.741 4.350 0.002 0.000 0.280 251 T C 0.722 175.380 174.700 -0.068 0.000 0.992 251 T CA -0.727 61.377 62.100 0.007 0.000 1.015 251 T CB 0.902 69.805 68.868 0.058 0.000 1.044 251 T HN 0.701 nan 8.240 nan 0.000 0.520 252 N N 0.594 119.234 118.700 -0.100 0.000 2.747 252 N HA -0.134 4.607 4.740 0.002 0.000 0.249 252 N C -0.801 174.635 175.510 -0.124 0.000 1.107 252 N CA 0.906 53.884 53.050 -0.120 0.000 0.707 252 N CB -0.757 37.679 38.487 -0.085 0.000 1.054 252 N HN 0.741 nan 8.380 nan 0.000 0.555 253 E N 0.283 120.406 120.200 -0.129 0.000 2.314 253 E HA 0.516 4.867 4.350 0.002 0.000 0.272 253 E C -0.757 175.869 176.600 0.043 0.000 0.884 253 E CA -0.595 55.728 56.400 -0.129 0.000 0.753 253 E CB 2.205 31.653 29.700 -0.420 0.000 1.213 253 E HN 0.203 nan 8.360 nan 0.000 0.432 254 N N 1.617 120.454 118.700 0.230 0.000 2.369 254 N HA 0.382 5.123 4.740 0.002 0.000 0.287 254 N C -3.036 172.653 175.510 0.299 0.000 1.067 254 N CA -1.702 51.491 53.050 0.238 0.000 0.888 254 N CB 2.166 40.699 38.487 0.077 0.000 1.616 254 N HN -0.011 nan 8.380 nan 0.000 0.482 255 P HA 0.180 nan 4.420 nan 0.000 0.267 255 P C -0.522 176.724 177.300 -0.089 0.000 1.205 255 P CA 0.047 63.031 63.100 -0.192 0.000 0.765 255 P CB 1.054 32.618 31.700 -0.226 0.000 0.828 256 A N 3.989 126.743 122.820 -0.109 0.000 2.140 256 A HA 0.143 4.464 4.320 0.002 0.000 0.209 256 A C 0.704 178.245 177.584 -0.072 0.000 1.181 256 A CA 1.017 53.019 52.037 -0.058 0.000 0.824 256 A CB -0.036 18.950 19.000 -0.024 0.000 0.879 256 A HN 0.475 nan 8.150 nan 0.000 0.480 257 K N -0.615 119.713 120.400 -0.120 0.000 2.562 257 K HA 0.548 4.870 4.320 0.002 0.000 0.267 257 K C -2.219 174.306 176.600 -0.124 0.000 0.938 257 K CA -0.426 55.810 56.287 -0.085 0.000 0.840 257 K CB 2.294 34.765 32.500 -0.047 0.000 1.390 257 K HN -0.070 nan 8.250 nan 0.000 0.428 258 V N 2.358 122.240 119.914 -0.054 0.000 2.487 258 V HA 0.416 4.538 4.120 0.002 0.000 0.298 258 V C -0.704 175.418 176.094 0.046 0.000 1.028 258 V CA -0.662 61.615 62.300 -0.039 0.000 0.860 258 V CB 1.748 33.565 31.823 -0.010 0.000 0.991 258 V HN 0.781 nan 8.190 nan 0.000 0.427 259 S N 4.805 120.512 115.700 0.012 0.000 2.501 259 S HA 0.620 5.091 4.470 0.002 0.000 0.301 259 S C -0.526 173.977 174.600 -0.161 0.000 1.096 259 S CA -0.537 57.649 58.200 -0.023 0.000 1.063 259 S CB 1.738 64.959 63.200 0.034 0.000 1.042 259 S HN 0.634 nan 8.310 nan 0.000 0.494 260 L N 3.407 124.391 121.223 -0.397 0.000 2.290 260 L HA 0.345 4.686 4.340 0.002 0.000 0.284 260 L C -0.343 176.405 176.870 -0.203 0.000 1.078 260 L CA -0.569 54.011 54.840 -0.433 0.000 0.815 260 L CB 0.520 42.179 42.059 -0.666 0.000 1.162 260 L HN 0.595 nan 8.230 nan 0.000 0.435 261 N N 1.682 120.302 118.700 -0.133 0.000 2.467 261 N HA 0.017 4.758 4.740 0.002 0.000 0.262 261 N C 1.068 176.528 175.510 -0.083 0.000 1.234 261 N CA 0.175 53.169 53.050 -0.093 0.000 0.952 261 N CB 1.564 40.011 38.487 -0.067 0.000 1.158 261 N HN 0.639 nan 8.380 nan 0.000 0.463 262 T N -0.874 113.641 114.554 -0.067 0.000 2.803 262 T HA -0.195 4.156 4.350 0.002 0.000 0.269 262 T C 0.824 175.499 174.700 -0.042 0.000 1.052 262 T CA 1.618 63.688 62.100 -0.050 0.000 1.136 262 T CB -0.250 68.595 68.868 -0.039 0.000 0.864 262 T HN 0.630 nan 8.240 nan 0.000 0.467 263 D N -0.175 120.200 120.400 -0.042 0.000 2.336 263 D HA 0.245 4.886 4.640 0.002 0.000 0.229 263 D C 1.607 177.886 176.300 -0.035 0.000 1.061 263 D CA 0.785 54.765 54.000 -0.034 0.000 0.875 263 D CB -0.809 39.972 40.800 -0.031 0.000 0.904 263 D HN 0.644 nan 8.370 nan 0.000 0.525 264 G N -0.024 108.750 108.800 -0.044 0.000 2.217 264 G HA2 -0.304 3.657 3.960 0.002 0.000 0.246 264 G HA3 -0.304 3.657 3.960 0.002 0.000 0.246 264 G C 0.522 175.391 174.900 -0.051 0.000 0.990 264 G CA 0.435 45.509 45.100 -0.043 0.000 0.627 264 G HN 0.861 nan 8.290 nan 0.000 0.522 265 S N -0.450 115.219 115.700 -0.051 0.000 2.617 265 S HA 0.696 5.167 4.470 0.002 0.000 0.259 265 S C -0.063 174.503 174.600 -0.057 0.000 1.301 265 S CA 0.369 58.538 58.200 -0.050 0.000 0.984 265 S CB 1.723 64.900 63.200 -0.038 0.000 0.954 265 S HN 0.362 nan 8.310 nan 0.000 0.572 266 K N 0.450 120.824 120.400 -0.045 0.000 2.292 266 K HA 0.403 4.725 4.320 0.002 0.000 0.257 266 K C -1.361 175.240 176.600 0.001 0.000 0.940 266 K CA -0.444 55.818 56.287 -0.043 0.000 0.811 266 K CB 1.235 33.703 32.500 -0.054 0.000 1.120 266 K HN 0.773 nan 8.250 nan 0.000 0.428 267 H N 2.080 121.092 119.070 -0.097 0.000 2.623 267 H HA 0.423 4.981 4.556 0.002 0.000 0.299 267 H C -1.115 174.143 175.328 -0.115 0.000 1.052 267 H CA -0.611 55.386 56.048 -0.085 0.000 1.231 267 H CB 0.411 30.128 29.762 -0.074 0.000 1.389 267 H HN 0.224 nan 8.280 nan 0.000 0.469 268 V N 5.716 125.365 119.914 -0.442 0.000 2.432 268 V HA 0.249 4.370 4.120 0.002 0.000 0.275 268 V C 0.302 175.995 176.094 -0.668 0.000 1.043 268 V CA -0.437 61.552 62.300 -0.518 0.000 0.925 268 V CB 1.448 32.933 31.823 -0.564 0.000 0.985 268 V HN 0.859 nan 8.190 nan 0.000 0.466 269 T N 6.072 120.310 114.554 -0.525 0.000 2.771 269 T HA 0.597 4.948 4.350 0.002 0.000 0.281 269 T C -0.346 174.126 174.700 -0.379 0.000 0.982 269 T CA -0.048 61.838 62.100 -0.358 0.000 0.978 269 T CB 0.483 69.256 68.868 -0.159 0.000 0.930 269 T HN 0.273 nan 8.240 nan 0.000 0.447 270 F N 1.025 120.927 119.950 -0.080 0.000 2.368 270 F HA 0.316 4.846 4.527 0.005 0.000 0.315 270 F C 1.964 177.741 175.800 -0.038 0.000 1.145 270 F CA -0.760 57.208 58.000 -0.053 0.000 1.095 270 F CB 0.641 39.611 39.000 -0.051 0.000 1.286 270 F HN 0.633 nan 8.300 nan 0.000 0.530 271 E N 0.028 120.336 120.200 0.181 0.000 2.153 271 E HA -0.167 4.184 4.350 0.002 0.000 0.194 271 E C 2.007 178.651 176.600 0.073 0.000 0.988 271 E CA 1.539 57.990 56.400 0.084 0.000 0.811 271 E CB -0.150 29.584 29.700 0.056 0.000 0.746 271 E HN 0.620 nan 8.360 nan 0.000 0.466 272 S N -0.513 115.240 115.700 0.089 0.000 2.547 272 S HA 0.000 4.472 4.470 0.002 0.000 0.235 272 S C 1.746 176.379 174.600 0.055 0.000 0.980 272 S CA 0.607 58.835 58.200 0.047 0.000 0.941 272 S CB -0.065 63.142 63.200 0.011 0.000 0.763 272 S HN 0.425 nan 8.310 nan 0.000 0.532 273 G N 1.237 110.087 108.800 0.085 0.000 2.184 273 G HA2 -0.372 3.589 3.960 0.002 0.000 0.264 273 G HA3 -0.372 3.589 3.960 0.002 0.000 0.264 273 G C 0.074 175.031 174.900 0.095 0.000 0.975 273 G CA 0.523 45.668 45.100 0.074 0.000 0.642 273 G HN 0.878 nan 8.290 nan 0.000 0.536 274 K N 1.139 121.613 120.400 0.124 0.000 2.336 274 K HA 0.484 4.805 4.320 0.002 0.000 0.262 274 K C 0.691 177.450 176.600 0.266 0.000 0.992 274 K CA 0.688 57.058 56.287 0.139 0.000 0.927 274 K CB 0.278 32.796 32.500 0.031 0.000 0.956 274 K HN 0.496 nan 8.250 nan 0.000 0.495 275 T N 0.849 115.513 114.554 0.183 0.000 2.906 275 T HA 0.606 4.957 4.350 0.002 0.000 0.295 275 T C -1.286 173.481 174.700 0.113 0.000 1.061 275 T CA -1.075 61.063 62.100 0.063 0.000 1.000 275 T CB 1.429 70.233 68.868 -0.107 0.000 1.103 275 T HN 0.439 nan 8.240 nan 0.000 0.486 276 L N 1.051 122.288 121.223 0.023 0.000 2.472 276 L HA 0.602 4.943 4.340 0.002 0.000 0.260 276 L C -1.744 175.120 176.870 -0.010 0.000 0.963 276 L CA -0.381 54.508 54.840 0.082 0.000 0.829 276 L CB 2.345 44.541 42.059 0.228 0.000 1.348 276 L HN 0.787 nan 8.230 nan 0.000 0.408 277 D N 3.725 124.153 120.400 0.046 0.000 2.193 277 D HA 0.644 5.285 4.640 0.002 0.000 0.244 277 D C -0.592 175.711 176.300 0.006 0.000 1.064 277 D CA 0.165 54.192 54.000 0.045 0.000 0.845 277 D CB 2.165 43.011 40.800 0.076 0.000 1.148 277 D HN 0.445 nan 8.370 nan 0.000 0.464 278 V N -0.820 119.082 119.914 -0.021 0.000 3.181 278 V HA 0.395 4.517 4.120 0.002 0.000 0.308 278 V C 0.306 176.359 176.094 -0.068 0.000 1.214 278 V CA -0.790 61.481 62.300 -0.048 0.000 1.053 278 V CB 2.407 34.196 31.823 -0.058 0.000 1.069 278 V HN 0.279 nan 8.190 nan 0.000 0.441 279 D N 0.137 120.478 120.400 -0.098 0.000 2.213 279 D HA 0.159 4.800 4.640 0.002 0.000 0.205 279 D C 0.254 176.477 176.300 -0.128 0.000 0.961 279 D CA 1.433 55.367 54.000 -0.109 0.000 0.853 279 D CB 1.136 41.858 40.800 -0.130 0.000 0.967 279 D HN 0.364 nan 8.370 nan 0.000 0.496 280 V N 1.228 121.042 119.914 -0.166 0.000 2.733 280 V HA 0.194 4.315 4.120 0.002 0.000 0.306 280 V C -0.483 175.514 176.094 -0.160 0.000 1.084 280 V CA -0.819 61.372 62.300 -0.181 0.000 0.905 280 V CB 2.967 34.612 31.823 -0.297 0.000 1.010 280 V HN -0.265 nan 8.190 nan 0.000 0.424 281 V N 5.384 125.230 119.914 -0.112 0.000 2.328 281 V HA 0.458 4.579 4.120 0.002 0.000 0.278 281 V C 0.031 176.071 176.094 -0.090 0.000 1.021 281 V CA -0.268 61.978 62.300 -0.089 0.000 0.838 281 V CB 1.402 33.182 31.823 -0.072 0.000 0.999 281 V HN 0.892 nan 8.190 nan 0.000 0.447 282 M N 6.128 125.676 119.600 -0.086 0.000 2.088 282 M HA 0.482 4.963 4.480 0.002 0.000 0.346 282 M C -0.659 175.596 176.300 -0.074 0.000 1.111 282 M CA -0.436 54.807 55.300 -0.096 0.000 1.017 282 M CB 0.932 33.484 32.600 -0.079 0.000 1.568 282 M HN 0.470 nan 8.290 nan 0.000 0.445 283 M N 4.199 123.747 119.600 -0.087 0.000 2.105 283 M HA 0.319 4.800 4.480 0.002 0.000 0.350 283 M C -0.166 176.082 176.300 -0.086 0.000 1.308 283 M CA 0.087 55.349 55.300 -0.063 0.000 1.108 283 M CB 0.648 33.215 32.600 -0.056 0.000 1.622 283 M HN 0.791 nan 8.290 nan 0.000 0.468 284 A N 4.827 127.612 122.820 -0.058 0.000 2.992 284 A HA 0.363 4.684 4.320 0.002 0.000 0.263 284 A C 0.784 178.351 177.584 -0.029 0.000 0.928 284 A CA -0.413 51.577 52.037 -0.079 0.000 1.061 284 A CB -0.437 18.504 19.000 -0.099 0.000 1.173 284 A HN 0.925 nan 8.150 nan 0.000 0.482 285 I N -3.798 116.775 120.570 0.006 0.000 3.578 285 I HA 0.568 4.739 4.170 0.002 0.000 0.295 285 I C 0.690 176.842 176.117 0.058 0.000 1.280 285 I CA 0.485 61.818 61.300 0.055 0.000 1.347 285 I CB 0.357 38.398 38.000 0.068 0.000 1.051 285 I HN 0.376 nan 8.210 nan 0.000 0.460 286 G N 0.852 109.671 108.800 0.032 0.000 2.320 286 G HA2 0.397 4.358 3.960 0.002 0.000 0.297 286 G HA3 0.397 4.358 3.960 0.002 0.000 0.297 286 G C -1.614 173.314 174.900 0.047 0.000 1.344 286 G CA -1.114 44.019 45.100 0.054 0.000 0.851 286 G HN 0.163 nan 8.290 nan 0.000 0.567 287 R N -0.600 119.949 120.500 0.082 0.000 2.686 287 R HA 0.695 5.036 4.340 0.002 0.000 0.283 287 R C -0.231 176.145 176.300 0.128 0.000 0.978 287 R CA -0.855 55.305 56.100 0.100 0.000 0.897 287 R CB 2.265 32.633 30.300 0.115 0.000 1.192 287 R HN 0.759 nan 8.270 nan 0.000 0.457 288 I N -1.070 119.595 120.570 0.159 0.000 2.646 288 I HA 0.637 4.808 4.170 0.002 0.000 0.299 288 I C -2.617 173.604 176.117 0.173 0.000 1.036 288 I CA -3.242 58.150 61.300 0.152 0.000 1.074 288 I CB 2.233 40.317 38.000 0.139 0.000 1.258 288 I HN 0.265 nan 8.210 nan 0.000 0.430 289 P HA 0.105 nan 4.420 nan 0.000 0.266 289 P C -0.865 176.512 177.300 0.128 0.000 1.195 289 P CA -0.104 63.071 63.100 0.126 0.000 0.768 289 P CB 0.411 32.166 31.700 0.093 0.000 0.838 290 R N 2.101 122.679 120.500 0.130 0.000 3.570 290 R HA 0.137 4.479 4.340 0.002 0.000 0.233 290 R C 0.674 177.011 176.300 0.062 0.000 1.492 290 R CA 0.131 56.293 56.100 0.102 0.000 1.504 290 R CB -0.431 29.945 30.300 0.127 0.000 1.314 290 R HN 0.545 nan 8.270 nan 0.000 0.687 291 T N -2.587 111.997 114.554 0.050 0.000 3.022 291 T HA 0.064 4.415 4.350 0.002 0.000 0.250 291 T C 1.241 175.953 174.700 0.019 0.000 1.060 291 T CA -0.084 62.039 62.100 0.038 0.000 1.013 291 T CB 0.180 69.072 68.868 0.039 0.000 0.982 291 T HN 0.274 nan 8.240 nan 0.000 0.508 292 N N 2.366 121.069 118.700 0.005 0.000 2.166 292 N HA -0.088 4.654 4.740 0.002 0.000 0.186 292 N C 0.708 176.202 175.510 -0.027 0.000 1.019 292 N CA 1.493 54.533 53.050 -0.017 0.000 0.856 292 N CB -0.106 38.357 38.487 -0.039 0.000 0.993 292 N HN 0.530 nan 8.380 nan 0.000 0.426 293 D N 0.353 120.743 120.400 -0.017 0.000 2.349 293 D HA 0.101 4.742 4.640 0.002 0.000 0.214 293 D C 1.652 177.964 176.300 0.020 0.000 1.063 293 D CA -0.015 53.974 54.000 -0.017 0.000 0.847 293 D CB 0.328 41.137 40.800 0.016 0.000 0.933 293 D HN 0.231 nan 8.370 nan 0.000 0.513 294 L N 0.313 121.549 121.223 0.022 0.000 2.492 294 L HA -0.028 4.313 4.340 0.002 0.000 0.223 294 L C 0.212 177.088 176.870 0.010 0.000 1.132 294 L CA 0.266 55.121 54.840 0.025 0.000 0.850 294 L CB -0.039 42.037 42.059 0.028 0.000 0.966 294 L HN -0.134 nan 8.230 nan 0.000 0.454 295 Q N -0.186 119.613 119.800 -0.001 0.000 2.463 295 Q HA -0.219 4.122 4.340 0.002 0.000 0.299 295 Q C 0.901 176.898 176.000 -0.004 0.000 1.353 295 Q CA 0.640 56.439 55.803 -0.008 0.000 0.828 295 Q CB -2.235 26.496 28.738 -0.012 0.000 1.157 295 Q HN 0.511 nan 8.270 nan 0.000 0.436 296 L N -1.687 119.536 121.223 -0.000 0.000 2.456 296 L HA -0.085 4.256 4.340 0.002 0.000 0.224 296 L C 2.197 179.066 176.870 -0.003 0.000 1.148 296 L CA 1.129 55.969 54.840 0.001 0.000 0.825 296 L CB -0.373 41.691 42.059 0.007 0.000 0.937 296 L HN 0.479 nan 8.230 nan 0.000 0.450 297 G N 0.483 109.280 108.800 -0.005 0.000 2.421 297 G HA2 -0.261 3.700 3.960 0.002 0.000 0.216 297 G HA3 -0.261 3.700 3.960 0.002 0.000 0.216 297 G C 1.233 176.128 174.900 -0.008 0.000 1.171 297 G CA 0.448 45.544 45.100 -0.006 0.000 0.775 297 G HN 0.359 nan 8.290 nan 0.000 0.543 298 N N 0.146 118.840 118.700 -0.010 0.000 2.586 298 N HA -0.085 4.656 4.740 0.002 0.000 0.191 298 N C 1.538 177.040 175.510 -0.012 0.000 1.085 298 N CA 1.371 54.414 53.050 -0.011 0.000 0.921 298 N CB 0.163 38.643 38.487 -0.012 0.000 0.954 298 N HN 0.510 nan 8.380 nan 0.000 0.448 299 V N -6.581 113.326 119.914 -0.012 0.000 3.544 299 V HA 0.496 4.617 4.120 0.002 0.000 0.298 299 V C 0.922 177.008 176.094 -0.014 0.000 1.580 299 V CA 0.083 62.374 62.300 -0.015 0.000 1.122 299 V CB 0.063 31.874 31.823 -0.019 0.000 0.951 299 V HN 0.053 nan 8.190 nan 0.000 0.448 300 G N 1.314 110.108 108.800 -0.010 0.000 2.258 300 G HA2 -0.220 3.741 3.960 0.002 0.000 0.274 300 G HA3 -0.220 3.741 3.960 0.002 0.000 0.274 300 G C 0.189 175.085 174.900 -0.006 0.000 1.021 300 G CA 0.449 45.545 45.100 -0.007 0.000 0.798 300 G HN 1.112 nan 8.290 nan 0.000 0.507 301 V N 1.161 121.071 119.914 -0.007 0.000 2.493 301 V HA 0.112 4.233 4.120 0.002 0.000 0.292 301 V C 1.177 177.274 176.094 0.004 0.000 1.016 301 V CA 0.390 62.688 62.300 -0.003 0.000 1.097 301 V CB 0.631 32.453 31.823 -0.002 0.000 0.947 301 V HN 0.395 nan 8.190 nan 0.000 0.479 302 K N 6.005 126.410 120.400 0.007 0.000 2.154 302 K HA 0.604 4.925 4.320 0.002 0.000 0.264 302 K C -0.682 175.928 176.600 0.017 0.000 1.008 302 K CA -0.455 55.839 56.287 0.011 0.000 0.937 302 K CB 1.182 33.688 32.500 0.011 0.000 1.002 302 K HN 0.457 nan 8.250 nan 0.000 0.469 303 L N 0.877 122.111 121.223 0.017 0.000 2.341 303 L HA 0.362 4.703 4.340 0.002 0.000 0.267 303 L C 0.691 177.573 176.870 0.020 0.000 1.009 303 L CA -1.057 53.796 54.840 0.022 0.000 0.819 303 L CB 1.897 43.969 42.059 0.023 0.000 1.323 303 L HN 0.767 nan 8.230 nan 0.000 0.425 304 T N -2.782 111.785 114.554 0.022 0.000 2.788 304 T HA 0.266 4.617 4.350 0.002 0.000 0.280 304 T C -1.809 172.903 174.700 0.020 0.000 0.984 304 T CA -1.508 60.603 62.100 0.019 0.000 0.972 304 T CB 0.765 69.644 68.868 0.018 0.000 1.039 304 T HN 0.390 nan 8.240 nan 0.000 0.530 305 P HA -0.102 nan 4.420 nan 0.000 0.217 305 P C 1.009 178.323 177.300 0.024 0.000 1.151 305 P CA 1.175 64.286 63.100 0.019 0.000 0.849 305 P CB -0.014 31.696 31.700 0.017 0.000 0.787 306 K N -1.998 118.418 120.400 0.026 0.000 2.486 306 K HA 0.216 4.537 4.320 0.002 0.000 0.194 306 K C 1.443 178.067 176.600 0.039 0.000 1.033 306 K CA 0.896 57.203 56.287 0.033 0.000 1.004 306 K CB -0.711 31.809 32.500 0.033 0.000 0.798 306 K HN 0.243 nan 8.250 nan 0.000 0.495 307 G N -0.679 108.142 108.800 0.036 0.000 2.195 307 G HA2 -0.212 3.749 3.960 0.002 0.000 0.246 307 G HA3 -0.212 3.749 3.960 0.002 0.000 0.246 307 G C 0.427 175.354 174.900 0.044 0.000 0.984 307 G CA -0.206 44.918 45.100 0.040 0.000 0.633 307 G HN 0.535 nan 8.290 nan 0.000 0.525 308 G N -0.215 108.611 108.800 0.043 0.000 2.444 308 G HA2 0.586 4.547 3.960 0.002 0.000 0.268 308 G HA3 0.586 4.547 3.960 0.002 0.000 0.268 308 G C 0.481 175.405 174.900 0.040 0.000 1.203 308 G CA 0.176 45.303 45.100 0.046 0.000 0.835 308 G HN 0.986 nan 8.290 nan 0.000 0.543 309 V N 2.184 122.125 119.914 0.045 0.000 2.539 309 V HA -0.061 4.061 4.120 0.002 0.000 0.300 309 V C 0.975 177.092 176.094 0.038 0.000 1.019 309 V CA 0.486 62.811 62.300 0.042 0.000 1.160 309 V CB 0.452 32.306 31.823 0.051 0.000 0.901 309 V HN 0.809 nan 8.190 nan 0.000 0.481 310 Q N 4.022 123.841 119.800 0.032 0.000 2.304 310 Q HA 0.497 4.838 4.340 0.002 0.000 0.260 310 Q C -0.574 175.450 176.000 0.040 0.000 0.965 310 Q CA -0.313 55.508 55.803 0.029 0.000 0.898 310 Q CB 1.383 30.135 28.738 0.024 0.000 1.196 310 Q HN 0.807 nan 8.270 nan 0.000 0.402 311 V N 0.471 120.410 119.914 0.042 0.000 3.114 311 V HA 0.543 4.665 4.120 0.002 0.000 0.308 311 V C -0.926 175.204 176.094 0.061 0.000 1.168 311 V CA -1.137 61.203 62.300 0.065 0.000 1.015 311 V CB 1.923 33.794 31.823 0.080 0.000 1.050 311 V HN 0.912 nan 8.190 nan 0.000 0.433 312 D N 0.255 120.711 120.400 0.094 0.000 2.506 312 D HA 0.274 4.915 4.640 0.002 0.000 0.272 312 D C 0.741 177.079 176.300 0.065 0.000 1.214 312 D CA -0.439 53.618 54.000 0.095 0.000 1.067 312 D CB 0.536 41.431 40.800 0.159 0.000 1.117 312 D HN 0.678 nan 8.370 nan 0.000 0.578 313 E N -1.320 118.880 120.200 -0.001 0.000 2.393 313 E HA -0.135 4.216 4.350 0.002 0.000 0.201 313 E C 0.411 176.773 176.600 -0.397 0.000 1.025 313 E CA 0.823 57.095 56.400 -0.214 0.000 0.856 313 E CB -0.284 29.178 29.700 -0.396 0.000 0.771 313 E HN 0.431 nan 8.360 nan 0.000 0.526 314 F N -0.992 118.994 119.950 0.061 0.000 2.683 314 F HA 0.198 4.727 4.527 0.003 0.000 0.306 314 F C 0.778 176.612 175.800 0.057 0.000 1.102 314 F CA -0.187 57.838 58.000 0.042 0.000 1.244 314 F CB 0.822 39.835 39.000 0.022 0.000 1.029 314 F HN -0.262 nan 8.300 nan 0.000 0.545 315 S N -0.058 115.754 115.700 0.187 0.000 3.315 315 S HA -0.200 4.271 4.470 0.002 0.000 0.283 315 S C 0.385 175.148 174.600 0.272 0.000 1.279 315 S CA 0.172 58.481 58.200 0.182 0.000 0.984 315 S CB -1.342 61.944 63.200 0.144 0.000 1.184 315 S HN 0.427 nan 8.310 nan 0.000 0.653 316 R N 2.256 122.923 120.500 0.280 0.000 2.297 316 R HA 0.439 4.780 4.340 0.002 0.000 0.308 316 R C 1.021 177.399 176.300 0.131 0.000 1.029 316 R CA 0.229 56.495 56.100 0.275 0.000 0.929 316 R CB 0.726 31.184 30.300 0.265 0.000 1.046 316 R HN 0.474 nan 8.270 nan 0.000 0.461 317 T N -1.296 113.290 114.554 0.054 0.000 2.770 317 T HA 0.012 4.363 4.350 0.002 0.000 0.281 317 T C 1.167 175.871 174.700 0.005 0.000 0.981 317 T CA -0.497 61.616 62.100 0.021 0.000 0.955 317 T CB 0.563 69.423 68.868 -0.013 0.000 1.060 317 T HN 0.748 nan 8.240 nan 0.000 0.531 318 N N -0.787 117.915 118.700 0.003 0.000 2.453 318 N HA -0.038 4.704 4.740 0.002 0.000 0.183 318 N C 0.045 175.543 175.510 -0.020 0.000 1.041 318 N CA 0.107 53.156 53.050 -0.001 0.000 0.900 318 N CB -0.230 38.259 38.487 0.003 0.000 0.961 318 N HN 0.334 nan 8.380 nan 0.000 0.443 319 V N 2.166 122.056 119.914 -0.041 0.000 2.408 319 V HA 0.259 4.380 4.120 0.002 0.000 0.267 319 V C -2.042 173.991 176.094 -0.101 0.000 1.047 319 V CA -1.791 60.472 62.300 -0.061 0.000 0.937 319 V CB 0.907 32.692 31.823 -0.063 0.000 0.999 319 V HN 0.111 nan 8.190 nan 0.000 0.472 320 P HA 0.038 nan 4.420 nan 0.000 0.264 320 P C 0.739 177.952 177.300 -0.146 0.000 1.183 320 P CA 0.507 63.557 63.100 -0.084 0.000 0.763 320 P CB 0.134 31.809 31.700 -0.043 0.000 0.807 321 N N 0.989 119.569 118.700 -0.201 0.000 2.878 321 N HA -0.198 4.543 4.740 0.002 0.000 0.247 321 N C -1.141 174.060 175.510 -0.516 0.000 1.021 321 N CA 0.737 53.640 53.050 -0.245 0.000 0.873 321 N CB -1.915 36.481 38.487 -0.152 0.000 1.128 321 N HN 0.365 nan 8.380 nan 0.000 0.571 322 I N 1.250 121.380 120.570 -0.733 0.000 2.478 322 I HA 0.440 4.611 4.170 0.002 0.000 0.287 322 I C -0.707 175.029 176.117 -0.635 0.000 1.042 322 I CA -0.892 60.083 61.300 -0.541 0.000 1.067 322 I CB 1.110 38.986 38.000 -0.207 0.000 1.233 322 I HN 0.015 nan 8.210 nan 0.000 0.431 323 Y N 4.205 124.554 120.300 0.082 0.000 2.630 323 Y HA 0.877 5.428 4.550 0.002 0.000 0.337 323 Y C 0.040 175.982 175.900 0.069 0.000 1.051 323 Y CA -1.321 56.822 58.100 0.073 0.000 1.121 323 Y CB 1.722 40.222 38.460 0.067 0.000 1.299 323 Y HN 0.510 nan 8.280 nan 0.000 0.498 324 A N 1.897 124.855 122.820 0.229 0.000 2.408 324 A HA 0.811 5.132 4.320 0.002 0.000 0.295 324 A C -1.135 176.534 177.584 0.142 0.000 1.040 324 A CA -0.617 51.514 52.037 0.156 0.000 0.707 324 A CB 0.668 19.733 19.000 0.109 0.000 1.235 324 A HN 0.799 nan 8.150 nan 0.000 0.418 325 I N -0.408 120.238 120.570 0.127 0.000 3.002 325 I HA 0.984 5.156 4.170 0.002 0.000 0.310 325 I C 0.504 176.684 176.117 0.106 0.000 1.087 325 I CA -0.286 61.081 61.300 0.111 0.000 1.017 325 I CB 2.139 40.201 38.000 0.102 0.000 1.226 325 I HN 1.818 nan 8.210 nan 0.000 0.443 326 G N 2.870 111.733 108.800 0.105 0.000 2.545 326 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 326 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 326 G C -0.159 174.804 174.900 0.105 0.000 1.314 326 G CA 0.298 45.462 45.100 0.107 0.000 0.906 326 G HN 0.770 nan 8.290 nan 0.000 0.563 327 D N -0.215 120.254 120.400 0.115 0.000 2.310 327 D HA -0.013 4.628 4.640 0.002 0.000 0.212 327 D C 2.334 178.700 176.300 0.110 0.000 0.965 327 D CA 0.837 54.908 54.000 0.118 0.000 0.879 327 D CB 0.013 40.898 40.800 0.143 0.000 0.921 327 D HN 0.452 nan 8.370 nan 0.000 0.510 328 I N 1.296 121.931 120.570 0.108 0.000 2.335 328 I HA -0.270 3.901 4.170 0.002 0.000 0.251 328 I C 1.976 178.140 176.117 0.079 0.000 1.129 328 I CA 1.479 62.837 61.300 0.096 0.000 1.402 328 I CB 0.017 38.072 38.000 0.092 0.000 1.069 328 I HN 0.063 nan 8.210 nan 0.000 0.424 329 T N -3.556 111.042 114.554 0.073 0.000 3.113 329 T HA -0.037 4.315 4.350 0.002 0.000 0.256 329 T C 1.012 175.733 174.700 0.035 0.000 1.131 329 T CA 0.618 62.749 62.100 0.051 0.000 1.074 329 T CB -0.102 68.793 68.868 0.045 0.000 0.944 329 T HN 0.410 nan 8.240 nan 0.000 0.516 330 D N 0.576 121.006 120.400 0.050 0.000 2.945 330 D HA -0.157 4.484 4.640 0.002 0.000 0.225 330 D C 0.821 177.128 176.300 0.011 0.000 1.158 330 D CA 0.838 54.864 54.000 0.044 0.000 0.805 330 D CB -0.930 39.896 40.800 0.043 0.000 1.098 330 D HN 0.610 nan 8.370 nan 0.000 0.426 331 R N -0.570 119.920 120.500 -0.017 0.000 1.852 331 R HA 0.482 4.824 4.340 0.002 0.000 0.161 331 R C 0.539 176.832 176.300 -0.011 0.000 1.756 331 R CA 0.166 56.219 56.100 -0.078 0.000 1.480 331 R CB 0.045 30.191 30.300 -0.257 0.000 0.995 331 R HN 0.077 nan 8.270 nan 0.000 0.490 332 L N 2.368 123.610 121.223 0.031 0.000 2.276 332 L HA 0.408 4.749 4.340 0.002 0.000 0.286 332 L C -0.338 176.582 176.870 0.084 0.000 1.024 332 L CA -0.254 54.627 54.840 0.069 0.000 0.826 332 L CB 1.574 43.696 42.059 0.105 0.000 1.211 332 L HN 0.306 nan 8.230 nan 0.000 0.422 333 M N 6.074 125.726 119.600 0.086 0.000 3.436 333 M HA 0.317 4.798 4.480 0.002 0.000 0.240 333 M C -0.868 175.490 176.300 0.097 0.000 1.469 333 M CA 0.447 55.816 55.300 0.114 0.000 1.622 333 M CB -0.528 32.167 32.600 0.157 0.000 1.098 333 M HN 0.462 nan 8.290 nan 0.000 0.568 334 L N -0.291 120.978 121.223 0.077 0.000 2.401 334 L HA 0.372 4.713 4.340 0.002 0.000 0.266 334 L C 1.242 178.152 176.870 0.068 0.000 0.991 334 L CA -0.499 54.372 54.840 0.052 0.000 0.818 334 L CB 2.316 44.387 42.059 0.020 0.000 1.321 334 L HN 0.261 nan 8.230 nan 0.000 0.413 335 T N 1.345 115.940 114.554 0.068 0.000 2.720 335 T HA -0.061 4.290 4.350 0.002 0.000 0.268 335 T C -1.171 173.560 174.700 0.052 0.000 1.037 335 T CA 1.756 63.898 62.100 0.069 0.000 1.144 335 T CB -0.404 68.504 68.868 0.068 0.000 0.864 335 T HN 0.463 nan 8.240 nan 0.000 0.444 336 P HA 0.146 nan 4.420 nan 0.000 0.235 336 P C 1.458 178.770 177.300 0.020 0.000 1.177 336 P CA 0.240 63.355 63.100 0.025 0.000 0.785 336 P CB -0.053 31.658 31.700 0.018 0.000 0.885 337 V N 0.646 120.578 119.914 0.030 0.000 2.307 337 V HA -0.242 3.880 4.120 0.002 0.000 0.245 337 V C 2.508 178.633 176.094 0.052 0.000 1.045 337 V CA 2.328 64.648 62.300 0.034 0.000 1.024 337 V CB -1.682 30.181 31.823 0.067 0.000 0.651 337 V HN 0.101 nan 8.190 nan 0.000 0.449 338 A N 0.086 122.947 122.820 0.068 0.000 1.877 338 A HA -0.190 4.132 4.320 0.002 0.000 0.216 338 A C 2.189 179.808 177.584 0.058 0.000 1.186 338 A CA 2.037 54.119 52.037 0.075 0.000 0.620 338 A CB -0.603 18.449 19.000 0.086 0.000 0.822 338 A HN 0.497 nan 8.150 nan 0.000 0.443 339 I N 0.064 120.661 120.570 0.045 0.000 2.151 339 I HA -0.320 3.851 4.170 0.002 0.000 0.243 339 I C 2.583 178.714 176.117 0.024 0.000 1.080 339 I CA 1.664 62.983 61.300 0.031 0.000 1.339 339 I CB -0.540 37.470 38.000 0.016 0.000 1.039 339 I HN 0.500 nan 8.210 nan 0.000 0.409 340 N N 1.123 119.830 118.700 0.012 0.000 2.069 340 N HA -0.235 4.506 4.740 0.002 0.000 0.191 340 N C 1.766 177.277 175.510 0.000 0.000 1.031 340 N CA 1.814 54.861 53.050 -0.005 0.000 0.852 340 N CB -0.035 38.432 38.487 -0.034 0.000 1.018 340 N HN 0.432 nan 8.380 nan 0.000 0.423 341 E N -0.488 119.719 120.200 0.013 0.000 2.085 341 E HA -0.148 4.203 4.350 0.002 0.000 0.194 341 E C 1.941 178.561 176.600 0.033 0.000 0.994 341 E CA 1.235 57.654 56.400 0.031 0.000 0.801 341 E CB -0.354 29.390 29.700 0.072 0.000 0.743 341 E HN 0.501 nan 8.360 nan 0.000 0.453 342 G N 0.674 109.500 108.800 0.043 0.000 2.421 342 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 342 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 342 G C 1.616 176.543 174.900 0.044 0.000 1.143 342 G CA 0.701 45.830 45.100 0.048 0.000 0.784 342 G HN 0.333 nan 8.290 nan 0.000 0.541 343 A N 1.285 124.130 122.820 0.043 0.000 1.872 343 A HA 0.377 4.698 4.320 0.002 0.000 0.214 343 A C 2.805 180.415 177.584 0.043 0.000 1.187 343 A CA 1.992 54.060 52.037 0.052 0.000 0.614 343 A CB -0.832 18.193 19.000 0.041 0.000 0.826 343 A HN 0.706 nan 8.150 nan 0.000 0.442 344 A N -0.495 122.339 122.820 0.023 0.000 1.978 344 A HA -0.039 4.282 4.320 0.002 0.000 0.220 344 A C 2.130 179.711 177.584 -0.006 0.000 1.170 344 A CA 1.743 53.792 52.037 0.019 0.000 0.636 344 A CB -0.605 18.401 19.000 0.010 0.000 0.810 344 A HN 0.663 nan 8.150 nan 0.000 0.448 345 L N -0.123 121.076 121.223 -0.041 0.000 1.976 345 L HA -0.112 4.230 4.340 0.002 0.000 0.209 345 L C 2.379 179.089 176.870 -0.268 0.000 1.071 345 L CA 2.130 56.878 54.840 -0.153 0.000 0.746 345 L CB -0.691 41.262 42.059 -0.177 0.000 0.890 345 L HN 0.134 nan 8.230 nan 0.000 0.432 346 V N 0.306 120.118 119.914 -0.170 0.000 2.380 346 V HA -0.357 3.764 4.120 0.002 0.000 0.251 346 V C 2.304 178.366 176.094 -0.054 0.000 1.063 346 V CA 2.049 64.281 62.300 -0.112 0.000 1.055 346 V CB -0.929 31.000 31.823 0.177 0.000 0.657 346 V HN 0.520 nan 8.190 nan 0.000 0.455 347 D N -0.093 120.323 120.400 0.028 0.000 2.117 347 D HA -0.123 4.518 4.640 0.002 0.000 0.197 347 D C 2.150 178.393 176.300 -0.094 0.000 0.987 347 D CA 1.835 55.865 54.000 0.051 0.000 0.829 347 D CB -0.369 40.478 40.800 0.078 0.000 0.961 347 D HN 0.412 nan 8.370 nan 0.000 0.460 348 T N -0.447 114.024 114.554 -0.139 0.000 3.160 348 T HA 0.075 4.426 4.350 0.002 0.000 0.257 348 T C 1.623 176.129 174.700 -0.323 0.000 1.147 348 T CA 0.152 62.150 62.100 -0.171 0.000 1.064 348 T CB 0.480 69.303 68.868 -0.075 0.000 0.949 348 T HN -0.036 nan 8.240 nan 0.000 0.526 349 V N -0.838 118.760 119.914 -0.527 0.000 3.159 349 V HA 0.264 4.385 4.120 0.002 0.000 0.234 349 V C 0.470 176.069 176.094 -0.825 0.000 1.313 349 V CA 0.207 62.022 62.300 -0.809 0.000 1.271 349 V CB 0.220 31.248 31.823 -1.325 0.000 1.053 349 V HN 0.375 nan 8.190 nan 0.000 0.476 350 F N 0.928 120.649 119.950 -0.381 0.000 2.698 350 F HA 0.741 5.270 4.527 0.002 0.000 0.304 350 F C 0.896 176.108 175.800 -0.980 0.000 1.108 350 F CA -0.496 57.165 58.000 -0.564 0.000 1.263 350 F CB -0.003 38.672 39.000 -0.543 0.000 1.013 350 F HN 0.116 nan 8.300 nan 0.000 0.532 351 G N -0.294 108.210 108.800 -0.494 0.000 2.932 351 G HA2 0.232 4.193 3.960 0.002 0.000 0.283 351 G HA3 0.232 4.193 3.960 0.002 0.000 0.283 351 G C 0.279 175.093 174.900 -0.144 0.000 1.336 351 G CA -0.430 44.486 45.100 -0.306 0.000 1.056 351 G HN -0.059 nan 8.290 nan 0.000 0.522 352 N N -0.744 117.930 118.700 -0.043 0.000 2.368 352 N HA 0.031 4.772 4.740 0.002 0.000 0.178 352 N C 0.346 175.839 175.510 -0.028 0.000 1.021 352 N CA 0.589 53.619 53.050 -0.033 0.000 0.875 352 N CB 0.244 38.730 38.487 -0.001 0.000 1.020 352 N HN 0.319 nan 8.380 nan 0.000 0.433 353 K N 2.328 122.727 120.400 -0.002 0.000 2.284 353 K HA 0.282 4.603 4.320 0.002 0.000 0.287 353 K C -2.425 174.174 176.600 -0.002 0.000 1.081 353 K CA -1.586 54.704 56.287 0.005 0.000 0.910 353 K CB 0.985 33.503 32.500 0.029 0.000 1.088 353 K HN -0.017 nan 8.250 nan 0.000 0.478 354 P HA -0.061 nan 4.420 nan 0.000 0.264 354 P C -0.590 176.788 177.300 0.130 0.000 1.173 354 P CA 0.619 63.718 63.100 -0.000 0.000 0.761 354 P CB 0.517 32.150 31.700 -0.111 0.000 0.794 355 R N 2.124 122.759 120.500 0.225 0.000 2.566 355 R HA 0.308 4.649 4.340 0.002 0.000 0.271 355 R C -0.719 175.685 176.300 0.172 0.000 1.071 355 R CA -0.801 55.412 56.100 0.189 0.000 0.915 355 R CB 1.883 32.234 30.300 0.085 0.000 1.228 355 R HN 0.472 nan 8.270 nan 0.000 0.449 356 K N 0.845 121.242 120.400 -0.004 0.000 2.328 356 K HA 0.474 4.795 4.320 0.002 0.000 0.246 356 K C -0.776 175.728 176.600 -0.160 0.000 0.955 356 K CA -0.813 55.342 56.287 -0.220 0.000 0.817 356 K CB 2.055 34.188 32.500 -0.612 0.000 1.208 356 K HN 0.196 nan 8.250 nan 0.000 0.432 357 T N 1.853 116.300 114.554 -0.179 0.000 2.814 357 T HA 0.004 4.355 4.350 0.002 0.000 0.297 357 T C -0.631 173.841 174.700 -0.381 0.000 0.956 357 T CA 0.013 61.953 62.100 -0.265 0.000 1.123 357 T CB 0.541 69.235 68.868 -0.290 0.000 0.902 357 T HN 0.606 nan 8.240 nan 0.000 0.528 358 D N 1.185 121.402 120.400 -0.304 0.000 2.277 358 D HA 0.048 4.689 4.640 0.002 0.000 0.249 358 D C 0.687 176.774 176.300 -0.356 0.000 1.134 358 D CA -0.311 53.547 54.000 -0.237 0.000 0.863 358 D CB 0.557 41.288 40.800 -0.115 0.000 1.143 358 D HN 0.540 nan 8.370 nan 0.000 0.458 359 H N 2.254 121.306 119.070 -0.030 0.000 2.529 359 H HA 0.132 4.689 4.556 0.002 0.000 0.277 359 H C 0.383 175.701 175.328 -0.016 0.000 1.004 359 H CA 0.176 56.211 56.048 -0.022 0.000 1.167 359 H CB 0.187 29.935 29.762 -0.023 0.000 1.445 359 H HN 0.451 nan 8.280 nan 0.000 0.554 360 T N -1.988 112.589 114.554 0.039 0.000 2.945 360 T HA 0.366 4.717 4.350 0.002 0.000 0.286 360 T C 0.615 175.321 174.700 0.010 0.000 1.025 360 T CA -0.845 61.275 62.100 0.033 0.000 1.039 360 T CB 2.139 71.028 68.868 0.035 0.000 1.068 360 T HN 0.279 nan 8.240 nan 0.000 0.497 361 R N -0.570 119.937 120.500 0.010 0.000 3.641 361 R HA -0.101 4.240 4.340 0.002 0.000 0.286 361 R C -0.523 175.772 176.300 -0.009 0.000 1.153 361 R CA 0.414 56.513 56.100 -0.000 0.000 0.775 361 R CB -2.432 27.870 30.300 0.004 0.000 1.215 361 R HN 0.565 nan 8.270 nan 0.000 0.474 362 V N 1.119 121.028 119.914 -0.009 0.000 2.432 362 V HA 0.445 4.566 4.120 0.002 0.000 0.271 362 V C 1.065 177.150 176.094 -0.014 0.000 1.046 362 V CA 0.025 62.317 62.300 -0.012 0.000 0.945 362 V CB 1.430 33.249 31.823 -0.007 0.000 0.992 362 V HN 0.359 nan 8.190 nan 0.000 0.471 363 A N 4.992 127.806 122.820 -0.010 0.000 2.388 363 A HA 0.734 5.055 4.320 0.002 0.000 0.257 363 A C 0.468 178.049 177.584 -0.006 0.000 1.095 363 A CA 0.242 52.274 52.037 -0.008 0.000 0.791 363 A CB 0.469 19.469 19.000 0.000 0.000 1.029 363 A HN 1.169 nan 8.150 nan 0.000 0.489 364 S N 0.291 115.989 115.700 -0.003 0.000 2.705 364 S HA 0.908 5.379 4.470 0.002 0.000 0.280 364 S C -0.607 173.990 174.600 -0.004 0.000 1.174 364 S CA -0.144 58.052 58.200 -0.007 0.000 0.823 364 S CB 1.415 64.599 63.200 -0.027 0.000 1.162 364 S HN 2.322 nan 8.310 nan 0.000 0.487 365 A N 0.137 122.932 122.820 -0.042 0.000 2.572 365 A HA 0.786 5.107 4.320 0.002 0.000 0.295 365 A C -1.460 176.010 177.584 -0.190 0.000 1.072 365 A CA -0.745 51.193 52.037 -0.165 0.000 0.691 365 A CB 1.689 20.498 19.000 -0.318 0.000 1.291 365 A HN 1.236 nan 8.150 nan 0.000 0.404 366 V N 1.267 121.007 119.914 -0.291 0.000 2.448 366 V HA 0.363 4.484 4.120 0.002 0.000 0.295 366 V C -0.794 175.105 176.094 -0.324 0.000 1.025 366 V CA -0.092 62.083 62.300 -0.208 0.000 0.859 366 V CB 1.124 32.766 31.823 -0.301 0.000 0.988 366 V HN 0.764 nan 8.190 nan 0.000 0.431 367 F N 3.213 123.152 119.950 -0.019 0.000 2.833 367 F HA 0.193 4.722 4.527 0.004 0.000 0.327 367 F C 1.520 177.277 175.800 -0.072 0.000 1.184 367 F CA -0.214 57.760 58.000 -0.044 0.000 1.328 367 F CB -0.170 38.807 39.000 -0.038 0.000 1.440 367 F HN 0.574 nan 8.300 nan 0.000 0.569 368 S N -0.188 115.497 115.700 -0.026 0.000 2.626 368 S HA 0.552 5.023 4.470 0.002 0.000 0.257 368 S C -0.152 174.425 174.600 -0.039 0.000 1.288 368 S CA -0.642 57.529 58.200 -0.048 0.000 0.980 368 S CB 1.392 64.528 63.200 -0.107 0.000 0.975 368 S HN 0.249 nan 8.310 nan 0.000 0.577 369 I N 2.210 122.756 120.570 -0.041 0.000 2.466 369 I HA 0.336 4.507 4.170 0.002 0.000 0.279 369 I C -2.400 173.700 176.117 -0.028 0.000 1.033 369 I CA -2.106 59.174 61.300 -0.032 0.000 1.123 369 I CB 1.801 39.784 38.000 -0.029 0.000 1.237 369 I HN 0.487 nan 8.210 nan 0.000 0.460 370 P HA 0.418 nan 4.420 nan 0.000 0.279 370 P C -2.792 174.444 177.300 -0.106 0.000 1.252 370 P CA -1.851 61.212 63.100 -0.061 0.000 0.811 370 P CB 0.625 32.282 31.700 -0.071 0.000 1.035 371 P HA 0.431 nan 4.420 nan 0.000 0.280 371 P C -0.522 176.629 177.300 -0.248 0.000 1.272 371 P CA -0.394 62.581 63.100 -0.209 0.000 0.819 371 P CB 1.204 32.750 31.700 -0.255 0.000 1.122 372 I N -0.334 120.056 120.570 -0.299 0.000 2.569 372 I HA 0.623 4.794 4.170 0.002 0.000 0.296 372 I C 0.384 176.380 176.117 -0.202 0.000 1.028 372 I CA -0.653 60.502 61.300 -0.241 0.000 1.082 372 I CB 2.351 40.191 38.000 -0.267 0.000 1.264 372 I HN 0.393 nan 8.210 nan 0.000 0.429 373 G N 2.126 110.864 108.800 -0.103 0.000 2.732 373 G HA2 0.594 4.555 3.960 0.002 0.000 0.295 373 G HA3 0.594 4.555 3.960 0.002 0.000 0.295 373 G C -1.299 173.614 174.900 0.021 0.000 1.456 373 G CA -0.338 44.728 45.100 -0.057 0.000 1.050 373 G HN 0.497 nan 8.290 nan 0.000 0.525 374 T N -0.447 114.140 114.554 0.054 0.000 2.894 374 T HA 0.603 4.954 4.350 0.002 0.000 0.309 374 T C -1.470 173.227 174.700 -0.004 0.000 1.208 374 T CA -0.485 61.658 62.100 0.073 0.000 1.016 374 T CB 1.653 70.674 68.868 0.256 0.000 1.192 374 T HN 1.169 nan 8.240 nan 0.000 0.491 375 C N 3.048 122.293 119.300 -0.091 0.000 2.701 375 C HA 0.902 5.363 4.460 0.002 0.000 0.336 375 C C 0.658 175.580 174.990 -0.114 0.000 1.123 375 C CA 1.174 60.148 59.018 -0.075 0.000 1.326 375 C CB 0.131 27.838 27.740 -0.055 0.000 1.833 375 C HN 1.750 nan 8.230 nan 0.000 0.473 376 G N 4.228 113.002 108.800 -0.043 0.000 2.587 376 G HA2 -0.052 3.909 3.960 0.002 0.000 0.212 376 G HA3 -0.052 3.909 3.960 0.002 0.000 0.212 376 G C -1.148 173.783 174.900 0.050 0.000 1.327 376 G CA -0.314 44.772 45.100 -0.023 0.000 0.898 376 G HN 1.102 nan 8.290 nan 0.000 0.551 377 L N 1.233 122.496 121.223 0.067 0.000 2.350 377 L HA 0.570 4.911 4.340 0.002 0.000 0.275 377 L C 1.523 178.518 176.870 0.209 0.000 1.099 377 L CA -0.863 54.038 54.840 0.101 0.000 0.808 377 L CB 1.096 43.199 42.059 0.073 0.000 1.149 377 L HN 0.733 nan 8.230 nan 0.000 0.442 378 I N -0.650 119.959 120.570 0.064 0.000 2.823 378 I HA 0.105 4.276 4.170 0.002 0.000 0.290 378 I C 1.314 177.403 176.117 -0.047 0.000 1.091 378 I CA -0.562 60.687 61.300 -0.085 0.000 1.365 378 I CB 0.902 38.764 38.000 -0.229 0.000 1.427 378 I HN 0.856 nan 8.210 nan 0.000 0.583 379 E N 3.181 123.344 120.200 -0.061 0.000 2.118 379 E HA -0.266 4.085 4.350 0.002 0.000 0.195 379 E C 1.288 177.684 176.600 -0.341 0.000 0.992 379 E CA 1.637 57.961 56.400 -0.127 0.000 0.804 379 E CB -0.335 29.374 29.700 0.015 0.000 0.741 379 E HN 0.851 nan 8.360 nan 0.000 0.458 380 E N 1.551 121.600 120.200 -0.251 0.000 2.208 380 E HA -0.095 4.256 4.350 0.002 0.000 0.193 380 E C 2.289 178.799 176.600 -0.151 0.000 0.988 380 E CA 0.962 57.209 56.400 -0.256 0.000 0.828 380 E CB -0.349 29.282 29.700 -0.114 0.000 0.763 380 E HN 0.267 nan 8.360 nan 0.000 0.478 381 V N 2.009 121.871 119.914 -0.088 0.000 2.379 381 V HA -0.152 3.969 4.120 0.002 0.000 0.245 381 V C 2.677 178.783 176.094 0.020 0.000 1.044 381 V CA 1.662 63.946 62.300 -0.027 0.000 1.036 381 V CB -0.699 31.120 31.823 -0.007 0.000 0.664 381 V HN 0.401 nan 8.190 nan 0.000 0.453 382 A N 0.239 123.072 122.820 0.021 0.000 1.902 382 A HA -0.131 4.191 4.320 0.002 0.000 0.217 382 A C 2.381 180.052 177.584 0.145 0.000 1.181 382 A CA 2.010 54.127 52.037 0.132 0.000 0.623 382 A CB -0.776 18.235 19.000 0.018 0.000 0.818 382 A HN 0.574 nan 8.150 nan 0.000 0.443 383 A N -0.551 122.223 122.820 -0.076 0.000 2.070 383 A HA -0.109 4.212 4.320 0.002 0.000 0.220 383 A C 1.999 179.603 177.584 0.033 0.000 1.159 383 A CA 1.774 53.772 52.037 -0.065 0.000 0.656 383 A CB -0.319 18.456 19.000 -0.374 0.000 0.800 383 A HN 0.575 nan 8.150 nan 0.000 0.453 384 K N -0.742 119.669 120.400 0.017 0.000 2.314 384 K HA 0.045 4.366 4.320 0.002 0.000 0.198 384 K C 1.208 177.808 176.600 -0.000 0.000 1.045 384 K CA 1.068 57.363 56.287 0.014 0.000 0.988 384 K CB 0.149 32.647 32.500 -0.004 0.000 0.783 384 K HN 0.522 nan 8.250 nan 0.000 0.484 385 E N -0.696 119.509 120.200 0.009 0.000 2.498 385 E HA 0.149 4.500 4.350 0.002 0.000 0.203 385 E C -0.868 175.463 176.600 -0.449 0.000 1.013 385 E CA -0.045 56.247 56.400 -0.181 0.000 0.927 385 E CB 0.502 30.082 29.700 -0.200 0.000 1.012 385 E HN 0.010 nan 8.360 nan 0.000 0.482 386 F N -0.343 119.622 119.950 0.025 0.000 2.588 386 F HA 0.189 4.717 4.527 0.002 0.000 0.318 386 F C 1.022 176.859 175.800 0.062 0.000 1.155 386 F CA -0.886 57.141 58.000 0.045 0.000 0.967 386 F CB 1.874 40.907 39.000 0.055 0.000 1.236 386 F HN -0.224 nan 8.300 nan 0.000 0.455 387 E N 1.900 122.238 120.200 0.231 0.000 2.085 387 E HA -0.116 4.235 4.350 0.002 0.000 0.194 387 E C -0.065 176.654 176.600 0.200 0.000 0.994 387 E CA 1.508 58.010 56.400 0.171 0.000 0.801 387 E CB 0.304 30.081 29.700 0.129 0.000 0.743 387 E HN 0.427 nan 8.360 nan 0.000 0.453 388 K N -0.081 120.464 120.400 0.241 0.000 2.463 388 K HA 0.394 4.715 4.320 0.002 0.000 0.255 388 K C -1.828 174.934 176.600 0.270 0.000 0.942 388 K CA -0.606 55.830 56.287 0.249 0.000 0.814 388 K CB 2.423 35.072 32.500 0.248 0.000 1.122 388 K HN -0.146 nan 8.250 nan 0.000 0.425 389 V N 2.433 122.514 119.914 0.278 0.000 2.588 389 V HA 0.659 4.781 4.120 0.002 0.000 0.304 389 V C -0.597 175.603 176.094 0.177 0.000 1.042 389 V CA -0.878 61.549 62.300 0.211 0.000 0.877 389 V CB 1.673 33.615 31.823 0.199 0.000 0.996 389 V HN 0.891 nan 8.190 nan 0.000 0.425 390 A N 4.321 127.163 122.820 0.035 0.000 2.325 390 A HA 0.917 5.238 4.320 0.002 0.000 0.333 390 A C -0.899 176.444 177.584 -0.402 0.000 1.155 390 A CA -0.594 51.223 52.037 -0.366 0.000 0.814 390 A CB 1.709 20.406 19.000 -0.505 0.000 1.206 390 A HN 0.708 nan 8.150 nan 0.000 0.482 391 V N 2.263 121.723 119.914 -0.758 0.000 2.443 391 V HA 0.307 4.428 4.120 0.002 0.000 0.293 391 V C -1.466 174.165 176.094 -0.773 0.000 1.021 391 V CA -0.321 61.596 62.300 -0.638 0.000 0.848 391 V CB 0.833 32.131 31.823 -0.875 0.000 0.998 391 V HN 0.762 nan 8.190 nan 0.000 0.424 392 Y N 5.040 125.158 120.300 -0.303 0.000 2.341 392 Y HA 0.694 5.245 4.550 0.003 0.000 0.340 392 Y C 0.224 176.052 175.900 -0.120 0.000 0.997 392 Y CA -0.406 57.572 58.100 -0.203 0.000 1.149 392 Y CB 1.586 39.963 38.460 -0.139 0.000 1.171 392 Y HN 0.623 nan 8.280 nan 0.000 0.494 393 M N 3.330 122.951 119.600 0.035 0.000 2.327 393 M HA 0.591 5.072 4.480 0.002 0.000 0.298 393 M C -1.336 175.044 176.300 0.134 0.000 1.065 393 M CA -0.314 55.034 55.300 0.079 0.000 0.916 393 M CB 1.690 34.332 32.600 0.070 0.000 1.630 393 M HN 0.553 nan 8.290 nan 0.000 0.442 394 S N 2.401 118.215 115.700 0.191 0.000 2.538 394 S HA 0.758 5.229 4.470 0.002 0.000 0.288 394 S C -1.548 173.231 174.600 0.298 0.000 1.108 394 S CA -0.457 57.911 58.200 0.280 0.000 0.971 394 S CB 1.845 65.265 63.200 0.366 0.000 1.041 394 S HN 0.738 nan 8.310 nan 0.000 0.483 395 S N 4.091 119.971 115.700 0.300 0.000 2.673 395 S HA 0.641 5.113 4.470 0.002 0.000 0.256 395 S C -1.534 173.153 174.600 0.145 0.000 1.141 395 S CA -0.684 57.584 58.200 0.113 0.000 1.109 395 S CB -0.262 62.976 63.200 0.064 0.000 1.101 395 S HN 0.673 nan 8.310 nan 0.000 0.471 396 F N 0.550 120.585 119.950 0.142 0.000 2.561 396 F HA 0.589 5.116 4.527 0.001 0.000 0.313 396 F C 0.060 175.940 175.800 0.133 0.000 1.126 396 F CA -1.011 57.058 58.000 0.115 0.000 0.918 396 F CB 0.603 39.665 39.000 0.103 0.000 1.199 396 F HN 0.147 nan 8.300 nan 0.000 0.444 397 T N 5.136 119.744 114.554 0.090 0.000 2.751 397 T HA 0.166 4.517 4.350 0.002 0.000 0.279 397 T C -2.260 172.598 174.700 0.262 0.000 0.941 397 T CA -0.415 61.744 62.100 0.098 0.000 1.192 397 T CB -0.343 68.579 68.868 0.090 0.000 0.883 397 T HN 0.362 nan 8.240 nan 0.000 0.534 398 P HA 0.025 nan 4.420 nan 0.000 0.267 398 P C 1.061 178.493 177.300 0.220 0.000 1.201 398 P CA -0.550 62.781 63.100 0.384 0.000 0.775 398 P CB 0.520 32.401 31.700 0.303 0.000 0.854 399 L N 3.662 124.980 121.223 0.159 0.000 1.990 399 L HA -0.206 4.135 4.340 0.002 0.000 0.213 399 L C 2.418 179.340 176.870 0.085 0.000 1.072 399 L CA 2.259 57.159 54.840 0.100 0.000 0.755 399 L CB -1.504 40.596 42.059 0.069 0.000 0.889 399 L HN 0.528 nan 8.230 nan 0.000 0.432 400 M N -1.655 117.986 119.600 0.069 0.000 2.153 400 M HA -0.295 4.187 4.480 0.002 0.000 0.253 400 M C 1.693 178.012 176.300 0.031 0.000 1.081 400 M CA 2.251 57.606 55.300 0.091 0.000 1.076 400 M CB -0.889 31.694 32.600 -0.028 0.000 1.350 400 M HN 0.290 nan 8.290 nan 0.000 0.401 401 H N 0.336 119.481 119.070 0.125 0.000 2.548 401 H HA 0.180 4.738 4.556 0.003 0.000 0.265 401 H C 1.320 176.658 175.328 0.017 0.000 0.969 401 H CA 0.596 56.677 56.048 0.055 0.000 1.155 401 H CB -0.271 29.479 29.762 -0.020 0.000 1.394 401 H HN 0.589 nan 8.280 nan 0.000 0.570 402 N N 0.660 119.433 118.700 0.121 0.000 2.135 402 N HA -0.077 4.664 4.740 0.002 0.000 0.186 402 N C 1.922 177.435 175.510 0.005 0.000 1.027 402 N CA 0.560 53.645 53.050 0.059 0.000 0.849 402 N CB -0.008 38.507 38.487 0.047 0.000 1.002 402 N HN 0.230 nan 8.380 nan 0.000 0.425 403 I N 1.314 121.852 120.570 -0.054 0.000 2.315 403 I HA -0.212 3.959 4.170 0.002 0.000 0.248 403 I C 2.400 178.398 176.117 -0.198 0.000 1.117 403 I CA 0.925 62.090 61.300 -0.225 0.000 1.404 403 I CB -0.428 37.272 38.000 -0.500 0.000 1.071 403 I HN 0.143 nan 8.210 nan 0.000 0.419 404 S N 0.081 115.795 115.700 0.023 0.000 2.423 404 S HA 0.023 4.494 4.470 0.002 0.000 0.231 404 S C 1.938 176.624 174.600 0.144 0.000 1.014 404 S CA 0.908 59.241 58.200 0.222 0.000 0.965 404 S CB -0.398 63.079 63.200 0.462 0.000 0.785 404 S HN 0.628 nan 8.310 nan 0.000 0.495 405 G N 0.128 108.983 108.800 0.092 0.000 2.194 405 G HA2 -0.219 3.742 3.960 0.002 0.000 0.236 405 G HA3 -0.219 3.742 3.960 0.002 0.000 0.236 405 G C 0.368 175.300 174.900 0.053 0.000 0.987 405 G CA 0.114 45.257 45.100 0.070 0.000 0.635 405 G HN 0.727 nan 8.290 nan 0.000 0.520 406 S N 1.013 116.705 115.700 -0.012 0.000 3.812 406 S HA 0.323 4.794 4.470 0.002 0.000 0.195 406 S C 1.385 175.677 174.600 -0.514 0.000 1.460 406 S CA 0.104 58.067 58.200 -0.395 0.000 1.052 406 S CB 0.752 63.564 63.200 -0.647 0.000 1.385 406 S HN 0.510 nan 8.310 nan 0.000 0.490 407 K N 0.681 120.976 120.400 -0.174 0.000 2.283 407 K HA -0.129 4.192 4.320 0.002 0.000 0.202 407 K C 1.403 177.950 176.600 -0.088 0.000 1.048 407 K CA 1.154 57.402 56.287 -0.066 0.000 0.948 407 K CB -0.195 32.328 32.500 0.038 0.000 0.742 407 K HN 0.800 nan 8.250 nan 0.000 0.458 408 Y N -0.124 120.157 120.300 -0.032 0.000 2.616 408 Y HA 0.084 4.631 4.550 -0.006 0.000 0.296 408 Y C 0.027 175.878 175.900 -0.081 0.000 1.154 408 Y CA -0.011 58.060 58.100 -0.048 0.000 1.325 408 Y CB -0.310 38.119 38.460 -0.051 0.000 1.007 408 Y HN -0.270 nan 8.280 nan 0.000 0.542 409 K N 2.896 122.977 120.400 -0.532 0.000 2.155 409 K HA 0.105 4.426 4.320 0.002 0.000 0.240 409 K C -0.293 176.212 176.600 -0.158 0.000 1.193 409 K CA -0.060 55.992 56.287 -0.392 0.000 1.104 409 K CB 0.133 32.182 32.500 -0.752 0.000 1.558 409 K HN 0.204 nan 8.250 nan 0.000 0.313 410 K N 1.759 122.098 120.400 -0.101 0.000 2.322 410 K HA 0.078 4.399 4.320 0.002 0.000 0.283 410 K C -0.170 176.320 176.600 -0.183 0.000 1.042 410 K CA -0.243 55.970 56.287 -0.123 0.000 0.958 410 K CB 0.524 32.968 32.500 -0.094 0.000 0.984 410 K HN 0.234 nan 8.250 nan 0.000 0.473 411 F N 3.238 122.903 119.950 -0.475 0.000 2.438 411 F HA 0.127 4.654 4.527 0.001 0.000 0.356 411 F C -0.265 175.238 175.800 -0.496 0.000 1.099 411 F CA -0.438 57.255 58.000 -0.511 0.000 1.185 411 F CB 0.753 39.346 39.000 -0.678 0.000 1.115 411 F HN 0.073 nan 8.300 nan 0.000 0.526 412 V N 5.830 125.355 119.914 -0.648 0.000 2.448 412 V HA 0.736 4.858 4.120 0.002 0.000 0.295 412 V C -0.398 175.565 176.094 -0.217 0.000 1.025 412 V CA -0.732 61.400 62.300 -0.281 0.000 0.859 412 V CB 1.251 32.954 31.823 -0.199 0.000 0.988 412 V HN 0.926 nan 8.190 nan 0.000 0.431 413 A N 5.340 128.221 122.820 0.103 0.000 2.335 413 A HA 0.833 5.155 4.320 0.002 0.000 0.304 413 A C -0.558 177.103 177.584 0.128 0.000 1.118 413 A CA -0.722 51.422 52.037 0.180 0.000 0.757 413 A CB 1.025 20.261 19.000 0.395 0.000 1.188 413 A HN 0.775 nan 8.150 nan 0.000 0.460 414 K N 2.031 122.484 120.400 0.088 0.000 2.378 414 K HA 0.680 5.001 4.320 0.002 0.000 0.252 414 K C -1.365 175.250 176.600 0.026 0.000 0.931 414 K CA -0.304 56.034 56.287 0.085 0.000 0.794 414 K CB 2.430 35.005 32.500 0.125 0.000 1.181 414 K HN 0.667 nan 8.250 nan 0.000 0.425 415 I N 2.671 123.249 120.570 0.013 0.000 2.433 415 I HA 0.311 4.482 4.170 0.002 0.000 0.292 415 I C -0.631 175.510 176.117 0.040 0.000 1.001 415 I CA -1.236 60.018 61.300 -0.077 0.000 1.119 415 I CB 1.956 39.816 38.000 -0.233 0.000 1.289 415 I HN 0.176 nan 8.210 nan 0.000 0.438 416 V N 4.616 124.524 119.914 -0.009 0.000 2.398 416 V HA 0.514 4.635 4.120 0.002 0.000 0.286 416 V C 0.236 176.317 176.094 -0.023 0.000 1.026 416 V CA -0.398 61.910 62.300 0.014 0.000 0.868 416 V CB 1.677 33.525 31.823 0.041 0.000 0.982 416 V HN 0.886 nan 8.190 nan 0.000 0.443 417 T N 0.541 115.106 114.554 0.017 0.000 2.924 417 T HA 0.432 4.783 4.350 0.002 0.000 0.291 417 T C -0.297 174.346 174.700 -0.095 0.000 1.045 417 T CA -0.867 61.227 62.100 -0.011 0.000 1.015 417 T CB 1.663 70.625 68.868 0.157 0.000 1.103 417 T HN 0.455 nan 8.240 nan 0.000 0.496 418 N N 0.574 119.136 118.700 -0.230 0.000 2.402 418 N HA 0.047 4.789 4.740 0.002 0.000 0.259 418 N C 0.608 176.140 175.510 0.037 0.000 1.167 418 N CA -0.041 52.865 53.050 -0.240 0.000 0.949 418 N CB 0.184 38.435 38.487 -0.392 0.000 1.212 418 N HN 0.871 nan 8.380 nan 0.000 0.493 419 H N 2.025 121.121 119.070 0.043 0.000 2.545 419 H HA 0.094 4.653 4.556 0.004 0.000 0.282 419 H C 1.173 176.560 175.328 0.097 0.000 1.020 419 H CA 1.340 57.456 56.048 0.113 0.000 1.243 419 H CB 0.503 30.383 29.762 0.197 0.000 1.377 419 H HN 0.487 nan 8.280 nan 0.000 0.581 420 S N -0.359 115.370 115.700 0.048 0.000 2.387 420 S HA -0.089 4.382 4.470 0.002 0.000 0.226 420 S C 1.184 175.765 174.600 -0.031 0.000 1.026 420 S CA 1.266 59.467 58.200 0.002 0.000 0.972 420 S CB 0.111 63.360 63.200 0.083 0.000 0.814 420 S HN 0.838 nan 8.310 nan 0.000 0.477 421 D N -1.730 118.668 120.400 -0.005 0.000 2.520 421 D HA 0.258 4.899 4.640 0.002 0.000 0.223 421 D C 1.021 177.319 176.300 -0.003 0.000 1.186 421 D CA 0.714 54.711 54.000 -0.004 0.000 0.821 421 D CB -0.205 40.611 40.800 0.027 0.000 1.072 421 D HN 0.337 nan 8.370 nan 0.000 0.518 422 G N 0.277 109.078 108.800 0.002 0.000 2.157 422 G HA2 -0.257 3.704 3.960 0.002 0.000 0.239 422 G HA3 -0.257 3.704 3.960 0.002 0.000 0.239 422 G C 0.327 175.240 174.900 0.022 0.000 0.982 422 G CA 0.229 45.347 45.100 0.031 0.000 0.650 422 G HN 0.413 nan 8.290 nan 0.000 0.527 423 T N 1.351 115.904 114.554 -0.002 0.000 2.867 423 T HA 0.376 4.727 4.350 0.002 0.000 0.297 423 T C 0.908 175.580 174.700 -0.047 0.000 0.989 423 T CA 0.067 62.160 62.100 -0.012 0.000 1.159 423 T CB 1.959 70.816 68.868 -0.019 0.000 0.928 423 T HN 0.522 nan 8.240 nan 0.000 0.538 424 V N 6.079 125.982 119.914 -0.018 0.000 2.446 424 V HA 0.047 4.168 4.120 0.002 0.000 0.276 424 V C 1.380 177.426 176.094 -0.080 0.000 1.030 424 V CA 0.238 62.500 62.300 -0.063 0.000 1.033 424 V CB -0.016 31.775 31.823 -0.054 0.000 0.993 424 V HN 0.828 nan 8.190 nan 0.000 0.477 425 L N 4.174 125.324 121.223 -0.122 0.000 2.249 425 L HA 0.423 4.764 4.340 0.002 0.000 0.207 425 L C 1.110 177.934 176.870 -0.077 0.000 1.090 425 L CA 0.893 55.664 54.840 -0.114 0.000 0.802 425 L CB -0.005 41.936 42.059 -0.195 0.000 0.947 425 L HN 0.791 nan 8.230 nan 0.000 0.453 426 G N -0.909 107.818 108.800 -0.121 0.000 2.632 426 G HA2 0.532 4.493 3.960 0.002 0.000 0.292 426 G HA3 0.532 4.493 3.960 0.002 0.000 0.292 426 G C -1.993 172.651 174.900 -0.428 0.000 1.465 426 G CA -0.335 44.624 45.100 -0.234 0.000 0.824 426 G HN -0.289 nan 8.290 nan 0.000 0.509 427 V N 1.925 121.433 119.914 -0.677 0.000 2.760 427 V HA 0.674 4.796 4.120 0.002 0.000 0.309 427 V C -1.187 174.467 176.094 -0.733 0.000 1.077 427 V CA -0.896 61.072 62.300 -0.553 0.000 0.910 427 V CB 2.109 33.745 31.823 -0.311 0.000 1.008 427 V HN 0.851 nan 8.190 nan 0.000 0.424 428 H N 5.061 124.113 119.070 -0.030 0.000 2.877 428 H HA 0.646 5.203 4.556 0.002 0.000 0.347 428 H C -1.331 173.970 175.328 -0.045 0.000 1.042 428 H CA -0.487 55.550 56.048 -0.018 0.000 1.276 428 H CB 2.237 31.999 29.762 0.000 0.000 1.681 428 H HN 0.417 nan 8.280 nan 0.000 0.521 429 L N 3.282 124.512 121.223 0.012 0.000 2.401 429 L HA 0.488 4.829 4.340 0.002 0.000 0.266 429 L C -0.921 175.777 176.870 -0.287 0.000 0.991 429 L CA -1.047 53.702 54.840 -0.151 0.000 0.818 429 L CB 2.830 44.852 42.059 -0.061 0.000 1.321 429 L HN 0.270 nan 8.230 nan 0.000 0.413 430 L N 1.964 122.839 121.223 -0.579 0.000 2.438 430 L HA 1.003 5.344 4.340 0.002 0.000 0.270 430 L C -0.347 176.012 176.870 -0.853 0.000 0.972 430 L CA 0.328 54.850 54.840 -0.530 0.000 0.831 430 L CB 1.927 43.775 42.059 -0.351 0.000 1.273 430 L HN 0.739 nan 8.230 nan 0.000 0.405 431 G N 2.566 111.087 108.800 -0.466 0.000 2.326 431 G HA2 0.072 4.033 3.960 0.002 0.000 0.413 431 G HA3 0.072 4.033 3.960 0.002 0.000 0.413 431 G C -1.798 173.174 174.900 0.119 0.000 1.444 431 G CA -0.942 44.049 45.100 -0.181 0.000 1.002 431 G HN 0.622 nan 8.290 nan 0.000 0.649 432 D N 0.174 120.716 120.400 0.237 0.000 2.488 432 D HA 0.423 5.064 4.640 0.002 0.000 0.238 432 D C 1.536 177.971 176.300 0.225 0.000 1.138 432 D CA 2.149 56.259 54.000 0.184 0.000 0.873 432 D CB 1.027 41.937 40.800 0.184 0.000 1.183 432 D HN 1.897 nan 8.370 nan 0.000 0.458 433 G N 1.795 110.683 108.800 0.146 0.000 2.225 433 G HA2 -0.379 3.582 3.960 0.002 0.000 0.254 433 G HA3 -0.379 3.582 3.960 0.002 0.000 0.254 433 G C 1.265 176.246 174.900 0.135 0.000 0.988 433 G CA 0.893 46.074 45.100 0.134 0.000 0.625 433 G HN 0.710 nan 8.290 nan 0.000 0.527 434 A N 1.410 124.314 122.820 0.141 0.000 1.903 434 A HA 0.073 4.394 4.320 0.002 0.000 0.219 434 A C 0.612 178.187 177.584 -0.014 0.000 1.191 434 A CA 2.711 54.792 52.037 0.074 0.000 0.638 434 A CB -1.254 17.696 19.000 -0.083 0.000 0.823 434 A HN 0.490 nan 8.150 nan 0.000 0.451 435 P HA -0.114 nan 4.420 nan 0.000 0.220 435 P C 1.202 178.507 177.300 0.007 0.000 1.148 435 P CA 1.113 64.134 63.100 -0.132 0.000 0.803 435 P CB 0.042 31.546 31.700 -0.327 0.000 0.782 436 E N -0.662 119.567 120.200 0.049 0.000 2.086 436 E HA -0.001 4.351 4.350 0.002 0.000 0.190 436 E C 2.105 178.741 176.600 0.059 0.000 0.975 436 E CA 0.711 57.150 56.400 0.066 0.000 0.813 436 E CB -0.610 29.133 29.700 0.072 0.000 0.768 436 E HN 0.318 nan 8.360 nan 0.000 0.457 437 I N 0.869 121.484 120.570 0.074 0.000 2.264 437 I HA -0.248 3.923 4.170 0.002 0.000 0.248 437 I C 2.413 178.577 176.117 0.079 0.000 1.111 437 I CA 0.795 62.148 61.300 0.089 0.000 1.382 437 I CB -0.138 37.949 38.000 0.144 0.000 1.060 437 I HN 0.021 nan 8.210 nan 0.000 0.418 438 I N 0.458 121.063 120.570 0.059 0.000 2.928 438 I HA -0.215 3.956 4.170 0.002 0.000 0.266 438 I C 2.359 178.499 176.117 0.039 0.000 1.234 438 I CA 0.968 62.294 61.300 0.043 0.000 1.483 438 I CB -0.223 37.786 38.000 0.014 0.000 1.097 438 I HN 0.169 nan 8.210 nan 0.000 0.455 439 Q N 1.374 121.197 119.800 0.038 0.000 2.045 439 Q HA -0.218 4.123 4.340 0.002 0.000 0.206 439 Q C 2.089 178.107 176.000 0.030 0.000 0.991 439 Q CA 2.748 58.570 55.803 0.031 0.000 0.851 439 Q CB -0.507 28.250 28.738 0.031 0.000 0.911 439 Q HN 0.533 nan 8.270 nan 0.000 0.418 440 A N -0.948 121.893 122.820 0.035 0.000 2.169 440 A HA 0.082 4.403 4.320 0.002 0.000 0.212 440 A C 2.149 179.762 177.584 0.047 0.000 1.153 440 A CA 0.746 52.799 52.037 0.027 0.000 0.756 440 A CB -0.248 18.760 19.000 0.013 0.000 0.813 440 A HN 0.261 nan 8.150 nan 0.000 0.471 441 V N 0.162 120.126 119.914 0.084 0.000 2.332 441 V HA -0.246 3.875 4.120 0.002 0.000 0.248 441 V C 2.829 178.976 176.094 0.089 0.000 1.055 441 V CA 2.084 64.466 62.300 0.137 0.000 1.038 441 V CB -1.329 30.569 31.823 0.125 0.000 0.651 441 V HN 0.590 nan 8.190 nan 0.000 0.450 442 G N -0.185 108.641 108.800 0.044 0.000 2.469 442 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 442 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 442 G C 1.609 176.523 174.900 0.023 0.000 1.136 442 G CA 1.356 46.471 45.100 0.024 0.000 0.759 442 G HN 0.436 nan 8.290 nan 0.000 0.562 443 V N 0.484 120.410 119.914 0.020 0.000 2.358 443 V HA -0.194 3.928 4.120 0.002 0.000 0.246 443 V C 3.010 179.108 176.094 0.007 0.000 1.047 443 V CA 1.618 63.922 62.300 0.006 0.000 1.035 443 V CB -0.851 30.970 31.823 -0.005 0.000 0.658 443 V HN 0.490 nan 8.190 nan 0.000 0.452 444 C N -0.203 119.109 119.300 0.020 0.000 2.413 444 C HA -0.135 4.326 4.460 0.002 0.000 0.277 444 C C 2.549 177.574 174.990 0.059 0.000 1.265 444 C CA 0.719 59.748 59.018 0.018 0.000 1.752 444 C CB -1.136 26.646 27.740 0.071 0.000 1.998 444 C HN 0.476 nan 8.230 nan 0.000 0.489 445 L N 0.104 121.370 121.223 0.070 0.000 2.395 445 L HA 0.078 4.420 4.340 0.002 0.000 0.218 445 L C 2.470 179.360 176.870 0.033 0.000 1.130 445 L CA 1.343 56.218 54.840 0.058 0.000 0.826 445 L CB -0.717 41.365 42.059 0.039 0.000 0.941 445 L HN 0.209 nan 8.230 nan 0.000 0.451 446 R N -1.013 119.499 120.500 0.022 0.000 2.236 446 R HA 0.078 4.420 4.340 0.002 0.000 0.208 446 R C 1.226 177.532 176.300 0.010 0.000 1.036 446 R CA 0.647 56.754 56.100 0.011 0.000 1.001 446 R CB 0.056 30.358 30.300 0.003 0.000 0.896 446 R HN 0.256 nan 8.270 nan 0.000 0.464 447 L N 1.158 122.386 121.223 0.008 0.000 2.741 447 L HA 0.162 4.503 4.340 0.002 0.000 0.237 447 L C -0.251 176.625 176.870 0.009 0.000 1.178 447 L CA -0.170 54.671 54.840 0.001 0.000 0.973 447 L CB -0.430 41.618 42.059 -0.017 0.000 1.255 447 L HN 0.353 nan 8.230 nan 0.000 0.498 448 N N 0.000 118.714 118.700 0.024 0.000 2.698 448 N HA -0.252 4.489 4.740 0.002 0.000 0.258 448 N C 0.273 175.807 175.510 0.041 0.000 0.978 448 N CA 0.304 53.375 53.050 0.035 0.000 0.777 448 N CB -0.751 37.756 38.487 0.034 0.000 0.907 448 N HN 0.344 nan 8.380 nan 0.000 0.543 449 A N 0.538 123.392 122.820 0.058 0.000 2.587 449 A HA 0.119 4.441 4.320 0.002 0.000 0.233 449 A C 0.485 178.145 177.584 0.126 0.000 1.049 449 A CA 0.405 52.495 52.037 0.088 0.000 0.754 449 A CB 0.339 19.438 19.000 0.165 0.000 0.977 449 A HN 0.615 nan 8.150 nan 0.000 0.509 450 K N 1.165 121.636 120.400 0.119 0.000 2.238 450 K HA 0.398 4.720 4.320 0.002 0.000 0.239 450 K C 0.908 177.608 176.600 0.168 0.000 0.987 450 K CA -0.864 55.484 56.287 0.102 0.000 0.857 450 K CB 1.466 34.000 32.500 0.056 0.000 1.154 450 K HN 0.525 nan 8.250 nan 0.000 0.439 451 I N 1.728 122.334 120.570 0.059 0.000 2.315 451 I HA -0.310 3.861 4.170 0.002 0.000 0.251 451 I C 1.974 178.135 176.117 0.073 0.000 1.125 451 I CA 1.957 63.236 61.300 -0.034 0.000 1.392 451 I CB -0.210 37.612 38.000 -0.296 0.000 1.065 451 I HN 0.747 nan 8.210 nan 0.000 0.424 452 S N -0.647 115.100 115.700 0.079 0.000 2.428 452 S HA -0.136 4.335 4.470 0.002 0.000 0.230 452 S C 1.753 176.419 174.600 0.109 0.000 1.014 452 S CA 0.945 59.215 58.200 0.117 0.000 0.957 452 S CB -0.659 62.591 63.200 0.082 0.000 0.784 452 S HN 0.480 nan 8.310 nan 0.000 0.499 453 D N 1.409 121.850 120.400 0.070 0.000 2.117 453 D HA -0.044 4.598 4.640 0.002 0.000 0.197 453 D C 1.541 177.770 176.300 -0.117 0.000 0.987 453 D CA 1.063 55.041 54.000 -0.036 0.000 0.829 453 D CB -0.545 40.200 40.800 -0.092 0.000 0.961 453 D HN 0.448 nan 8.370 nan 0.000 0.460 454 F N 0.224 120.158 119.950 -0.026 0.000 2.069 454 F HA -0.229 4.300 4.527 0.004 0.000 0.298 454 F C 2.502 178.291 175.800 -0.019 0.000 1.113 454 F CA 1.234 59.216 58.000 -0.030 0.000 1.214 454 F CB -0.837 38.134 39.000 -0.047 0.000 0.978 454 F HN 0.004 nan 8.300 nan 0.000 0.474 455 Y N 0.851 121.207 120.300 0.093 0.000 2.293 455 Y HA -0.171 4.380 4.550 0.001 0.000 0.291 455 Y C 1.961 177.864 175.900 0.004 0.000 1.137 455 Y CA 1.331 59.448 58.100 0.028 0.000 1.202 455 Y CB -0.341 38.114 38.460 -0.008 0.000 0.990 455 Y HN -0.029 nan 8.280 nan 0.000 0.537 456 N N -0.503 118.135 118.700 -0.104 0.000 2.422 456 N HA -0.014 4.727 4.740 0.002 0.000 0.181 456 N C 0.076 175.484 175.510 -0.171 0.000 1.080 456 N CA 0.705 53.659 53.050 -0.160 0.000 0.893 456 N CB -0.198 38.272 38.487 -0.030 0.000 0.973 456 N HN 0.132 nan 8.380 nan 0.000 0.456 457 T N 1.704 116.163 114.554 -0.158 0.000 2.901 457 T HA 0.228 4.579 4.350 0.002 0.000 0.301 457 T C 0.873 175.482 174.700 -0.152 0.000 1.012 457 T CA -0.165 61.848 62.100 -0.145 0.000 1.135 457 T CB 1.068 69.844 68.868 -0.154 0.000 0.936 457 T HN -0.019 nan 8.240 nan 0.000 0.539 458 I N 2.675 123.171 120.570 -0.124 0.000 2.496 458 I HA 0.244 4.415 4.170 0.002 0.000 0.285 458 I C 1.475 177.541 176.117 -0.084 0.000 1.080 458 I CA -0.365 60.866 61.300 -0.115 0.000 1.404 458 I CB 0.579 38.524 38.000 -0.092 0.000 1.403 458 I HN 0.682 nan 8.210 nan 0.000 0.539 459 G N 5.604 114.355 108.800 -0.081 0.000 2.559 459 G HA2 0.297 4.259 3.960 0.002 0.000 0.235 459 G HA3 0.297 4.259 3.960 0.002 0.000 0.235 459 G C -0.291 174.601 174.900 -0.012 0.000 1.266 459 G CA -0.406 44.670 45.100 -0.040 0.000 0.847 459 G HN 0.418 nan 8.290 nan 0.000 0.583 460 V N 1.911 121.828 119.914 0.005 0.000 2.370 460 V HA 0.379 4.500 4.120 0.002 0.000 0.279 460 V C -0.164 175.962 176.094 0.053 0.000 1.029 460 V CA -0.616 61.693 62.300 0.016 0.000 0.870 460 V CB 1.008 32.827 31.823 -0.006 0.000 0.984 460 V HN 0.901 nan 8.190 nan 0.000 0.451 461 H N 5.492 124.532 119.070 -0.050 0.000 2.600 461 H HA 0.756 5.313 4.556 0.001 0.000 0.357 461 H C -2.719 172.582 175.328 -0.044 0.000 1.106 461 H CA -1.776 54.240 56.048 -0.054 0.000 1.193 461 H CB 2.244 31.972 29.762 -0.056 0.000 1.594 461 H HN 0.556 nan 8.280 nan 0.000 0.526 462 P HA 0.337 nan 4.420 nan 0.000 0.297 462 P C -1.283 175.877 177.300 -0.234 0.000 1.319 462 P CA -0.595 62.123 63.100 -0.637 0.000 0.810 462 P CB 1.486 32.791 31.700 -0.657 0.000 0.947 463 T N -2.132 112.343 114.554 -0.130 0.000 2.864 463 T HA 0.366 4.717 4.350 0.002 0.000 0.299 463 T C 0.782 175.401 174.700 -0.134 0.000 1.166 463 T CA -0.581 61.453 62.100 -0.110 0.000 1.007 463 T CB 1.188 70.012 68.868 -0.073 0.000 1.219 463 T HN -0.005 nan 8.240 nan 0.000 0.506 464 S N 0.434 116.004 115.700 -0.217 0.000 2.371 464 S HA 0.050 4.521 4.470 0.002 0.000 0.224 464 S C 2.557 176.964 174.600 -0.323 0.000 1.029 464 S CA 0.977 58.905 58.200 -0.454 0.000 0.978 464 S CB -0.927 61.593 63.200 -1.133 0.000 0.833 464 S HN 0.953 nan 8.310 nan 0.000 0.466 465 A N 2.444 125.164 122.820 -0.168 0.000 1.971 465 A HA -0.274 4.047 4.320 0.002 0.000 0.222 465 A C 1.992 179.591 177.584 0.024 0.000 1.182 465 A CA 2.010 54.040 52.037 -0.011 0.000 0.649 465 A CB -0.867 18.146 19.000 0.022 0.000 0.818 465 A HN 0.797 nan 8.150 nan 0.000 0.458 466 E N -0.565 119.630 120.200 -0.008 0.000 2.333 466 E HA -0.236 4.115 4.350 0.002 0.000 0.198 466 E C 1.553 178.167 176.600 0.023 0.000 1.007 466 E CA 1.249 57.654 56.400 0.010 0.000 0.845 466 E CB -0.249 29.453 29.700 0.004 0.000 0.766 466 E HN 0.589 nan 8.360 nan 0.000 0.507 467 E N 1.251 121.469 120.200 0.030 0.000 2.160 467 E HA -0.102 4.249 4.350 0.002 0.000 0.195 467 E C 1.845 178.518 176.600 0.122 0.000 0.991 467 E CA 0.878 57.325 56.400 0.079 0.000 0.810 467 E CB -0.164 29.660 29.700 0.206 0.000 0.742 467 E HN 0.406 nan 8.360 nan 0.000 0.466 468 L N -0.872 120.430 121.223 0.130 0.000 2.376 468 L HA -0.089 4.253 4.340 0.002 0.000 0.219 468 L C 1.160 178.137 176.870 0.180 0.000 1.133 468 L CA 0.356 55.271 54.840 0.126 0.000 0.816 468 L CB 0.087 42.240 42.059 0.157 0.000 0.933 468 L HN 0.265 nan 8.230 nan 0.000 0.449 469 C N -1.683 117.703 119.300 0.144 0.000 3.000 469 C HA 0.191 4.652 4.460 0.002 0.000 0.286 469 C C 1.825 176.844 174.990 0.049 0.000 1.343 469 C CA -0.279 58.803 59.018 0.106 0.000 1.742 469 C CB -0.393 27.360 27.740 0.023 0.000 2.200 469 C HN 0.298 nan 8.230 nan 0.000 0.621 470 S N 0.551 116.326 115.700 0.125 0.000 2.650 470 S HA 0.339 4.810 4.470 0.002 0.000 0.240 470 S C 0.190 174.977 174.600 0.313 0.000 1.007 470 S CA 0.030 58.340 58.200 0.184 0.000 0.984 470 S CB -0.036 63.211 63.200 0.078 0.000 0.910 470 S HN 0.543 nan 8.310 nan 0.000 0.509 471 M N 2.057 121.830 119.600 0.288 0.000 2.125 471 M HA 0.413 4.894 4.480 0.002 0.000 0.321 471 M C 0.638 176.927 176.300 -0.017 0.000 0.983 471 M CA -0.292 55.099 55.300 0.151 0.000 0.934 471 M CB 1.772 34.452 32.600 0.134 0.000 1.542 471 M HN 0.146 nan 8.290 nan 0.000 0.424 472 R N -0.311 120.092 120.500 -0.162 0.000 2.469 472 R HA 0.301 4.642 4.340 0.002 0.000 0.250 472 R C -0.450 175.881 176.300 0.052 0.000 0.909 472 R CA -0.138 55.749 56.100 -0.354 0.000 1.050 472 R CB 0.394 30.049 30.300 -1.075 0.000 1.256 472 R HN 0.406 nan 8.270 nan 0.000 0.550 473 T N 3.249 117.884 114.554 0.134 0.000 2.779 473 T HA 0.419 4.770 4.350 0.002 0.000 0.280 473 T C -2.648 171.990 174.700 -0.104 0.000 0.987 473 T CA -1.720 60.424 62.100 0.075 0.000 0.966 473 T CB 2.141 71.011 68.868 0.004 0.000 0.933 473 T HN -0.085 nan 8.240 nan 0.000 0.442 474 P HA 0.218 nan 4.420 nan 0.000 0.268 474 P C 0.415 177.343 177.300 -0.620 0.000 1.205 474 P CA -0.090 62.363 63.100 -1.078 0.000 0.771 474 P CB 0.578 31.428 31.700 -1.417 0.000 0.858 475 S N 1.231 116.584 115.700 -0.578 0.000 2.436 475 S HA 0.047 4.519 4.470 0.002 0.000 0.228 475 S C 0.173 174.685 174.600 -0.147 0.000 1.014 475 S CA 0.882 58.930 58.200 -0.254 0.000 0.950 475 S CB -0.577 62.562 63.200 -0.102 0.000 0.784 475 S HN 0.678 nan 8.310 nan 0.000 0.504 476 Y N -2.716 117.283 120.300 -0.501 0.000 2.851 476 Y HA 0.627 5.180 4.550 0.005 0.000 0.359 476 Y C -1.834 173.668 175.900 -0.663 0.000 1.231 476 Y CA -2.185 55.656 58.100 -0.431 0.000 1.106 476 Y CB 0.447 38.756 38.460 -0.251 0.000 1.409 476 Y HN -0.084 nan 8.280 nan 0.000 0.454 477 Y N -0.589 119.669 120.300 -0.071 0.000 2.581 477 Y HA 0.653 5.205 4.550 0.003 0.000 0.345 477 Y C -1.513 174.297 175.900 -0.149 0.000 1.036 477 Y CA -1.431 56.594 58.100 -0.126 0.000 1.042 477 Y CB 2.152 40.524 38.460 -0.147 0.000 1.289 477 Y HN 0.581 nan 8.280 nan 0.000 0.471 478 Y N 0.833 121.257 120.300 0.207 0.000 2.328 478 Y HA 0.594 5.146 4.550 0.002 0.000 0.337 478 Y C -0.652 175.332 175.900 0.141 0.000 0.966 478 Y CA -1.038 57.158 58.100 0.160 0.000 1.136 478 Y CB 1.572 40.113 38.460 0.134 0.000 1.170 478 Y HN 0.202 nan 8.280 nan 0.000 0.470 479 V N 4.520 124.558 119.914 0.208 0.000 2.357 479 V HA 0.241 4.362 4.120 0.002 0.000 0.284 479 V C -0.077 176.097 176.094 0.133 0.000 1.018 479 V CA -1.577 60.809 62.300 0.143 0.000 0.841 479 V CB 1.244 33.104 31.823 0.062 0.000 0.991 479 V HN 0.823 nan 8.190 nan 0.000 0.437 480 K N 3.864 124.343 120.400 0.132 0.000 3.035 480 K HA -0.255 4.066 4.320 0.002 0.000 0.262 480 K C 1.137 177.807 176.600 0.117 0.000 1.024 480 K CA 0.659 57.009 56.287 0.105 0.000 0.748 480 K CB -1.484 31.058 32.500 0.071 0.000 1.247 480 K HN 1.540 nan 8.250 nan 0.000 0.482 481 G N 0.540 109.441 108.800 0.168 0.000 2.199 481 G HA2 -0.367 3.594 3.960 0.002 0.000 0.254 481 G HA3 -0.367 3.594 3.960 0.002 0.000 0.254 481 G C -0.182 174.869 174.900 0.252 0.000 0.982 481 G CA 0.666 45.876 45.100 0.182 0.000 0.632 481 G HN 0.674 nan 8.290 nan 0.000 0.529 482 E N 0.920 121.242 120.200 0.202 0.000 2.109 482 E HA 0.557 4.908 4.350 0.002 0.000 0.278 482 E C 0.399 177.052 176.600 0.087 0.000 0.954 482 E CA -0.943 55.545 56.400 0.147 0.000 0.779 482 E CB 0.944 30.688 29.700 0.074 0.000 1.093 482 E HN 0.271 nan 8.360 nan 0.000 0.401 483 K N 5.840 126.230 120.400 -0.017 0.000 2.489 483 K HA 0.040 4.361 4.320 0.002 0.000 0.278 483 K C -0.370 176.102 176.600 -0.214 0.000 1.000 483 K CA 0.393 56.420 56.287 -0.434 0.000 1.012 483 K CB 0.355 32.555 32.500 -0.499 0.000 0.903 483 K HN 0.826 nan 8.250 nan 0.000 0.485 484 M N 1.582 121.080 119.600 -0.169 0.000 2.490 484 M HA 0.135 4.616 4.480 0.002 0.000 0.286 484 M C -0.041 176.295 176.300 0.061 0.000 1.185 484 M CA -0.829 54.439 55.300 -0.054 0.000 0.912 484 M CB 1.686 34.273 32.600 -0.021 0.000 1.744 484 M HN 0.522 nan 8.290 nan 0.000 0.494 485 E N 2.346 122.567 120.200 0.035 0.000 2.035 485 E HA -0.075 4.276 4.350 0.002 0.000 0.204 485 E C -0.204 176.509 176.600 0.190 0.000 1.025 485 E CA 2.251 58.701 56.400 0.084 0.000 0.835 485 E CB 0.372 30.085 29.700 0.023 0.000 0.764 485 E HN 0.633 nan 8.360 nan 0.000 0.457 486 K N 0.000 120.459 120.400 0.099 0.000 2.780 486 K HA 0.000 4.321 4.320 0.002 0.000 0.191 486 K CA 0.000 56.296 56.287 0.016 0.000 0.838 486 K CB 0.000 32.505 32.500 0.008 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543