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 2e4o_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNFPNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDRTR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYTXX XXXXXXXXLC TSVQILAQEA DVTAEAAKRV DATA SEQUENCE LFVMCREWEL RHQLLVARLS AEGLETPGLA AYVEGLEYQM SGNELWSQTT DATA SEQUENCE LRYSV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.618 174.600 0.031 0.000 1.055 13 S CA 0.000 58.217 58.200 0.029 0.000 1.107 13 S CB 0.000 63.214 63.200 0.024 0.000 0.593 14 L N 4.854 126.111 121.223 0.056 0.000 2.261 14 L HA 0.515 4.865 4.340 0.017 0.000 0.289 14 L C -0.337 176.579 176.870 0.075 0.000 1.059 14 L CA -0.093 54.785 54.840 0.064 0.000 0.816 14 L CB 0.679 42.782 42.059 0.073 0.000 1.191 14 L HN 0.375 nan 8.230 nan 0.000 0.431 15 E N 5.896 126.102 120.200 0.011 0.000 2.109 15 E HA 0.418 4.778 4.350 0.017 0.000 0.278 15 E C -2.510 173.983 176.600 -0.179 0.000 0.954 15 E CA -2.096 54.277 56.400 -0.044 0.000 0.779 15 E CB 0.301 29.971 29.700 -0.049 0.000 1.093 15 E HN 0.425 nan 8.360 nan 0.000 0.401 16 P HA 0.083 nan 4.420 nan 0.000 0.267 16 P C -2.192 174.811 177.300 -0.495 0.000 1.205 16 P CA -0.705 61.952 63.100 -0.739 0.000 0.765 16 P CB 0.017 31.413 31.700 -0.505 0.000 0.828 17 P HA 0.181 nan 4.420 nan 0.000 0.274 17 P C -2.464 174.705 177.300 -0.219 0.000 1.246 17 P CA -1.542 61.387 63.100 -0.285 0.000 0.795 17 P CB -0.640 30.920 31.700 -0.234 0.000 1.006 18 P HA -0.005 nan 4.420 nan 0.000 0.266 18 P C -0.224 177.013 177.300 -0.104 0.000 1.193 18 P CA 0.462 63.500 63.100 -0.102 0.000 0.770 18 P CB 0.387 32.042 31.700 -0.075 0.000 0.836 19 S N 0.249 115.900 115.700 -0.083 0.000 2.546 19 S HA 0.422 4.902 4.470 0.017 0.000 0.274 19 S C 0.831 175.394 174.600 -0.062 0.000 1.121 19 S CA -0.175 57.965 58.200 -0.101 0.000 0.887 19 S CB 1.006 64.160 63.200 -0.075 0.000 1.094 19 S HN 0.530 nan 8.310 nan 0.000 0.474 20 T N 0.977 115.472 114.554 -0.097 0.000 3.107 20 T HA 0.373 4.733 4.350 0.017 0.000 0.249 20 T C 0.476 175.309 174.700 0.221 0.000 1.096 20 T CA -0.077 62.042 62.100 0.033 0.000 1.012 20 T CB -0.515 68.379 68.868 0.043 0.000 0.977 20 T HN 0.496 nan 8.240 nan 0.000 0.527 21 F N 2.270 122.186 119.950 -0.056 0.000 2.380 21 F HA 0.526 5.063 4.527 0.018 0.000 0.321 21 F C 0.551 176.302 175.800 -0.082 0.000 1.103 21 F CA -1.526 56.400 58.000 -0.124 0.000 1.067 21 F CB 1.068 39.970 39.000 -0.164 0.000 1.265 21 F HN 0.172 nan 8.300 nan 0.000 0.517 22 Q N 1.579 121.428 119.800 0.082 0.000 2.377 22 Q HA 0.475 4.825 4.340 0.017 0.000 0.279 22 Q C -3.190 172.874 176.000 0.107 0.000 1.049 22 Q CA -2.244 53.613 55.803 0.090 0.000 0.825 22 Q CB 2.549 31.345 28.738 0.096 0.000 1.401 22 Q HN 0.171 nan 8.270 nan 0.000 0.404 23 P HA 0.305 nan 4.420 nan 0.000 0.274 23 P C -1.249 176.147 177.300 0.159 0.000 1.237 23 P CA -0.401 62.775 63.100 0.126 0.000 0.793 23 P CB 1.063 32.801 31.700 0.062 0.000 0.977 24 L N 1.804 123.110 121.223 0.139 0.000 2.472 24 L HA 0.543 4.893 4.340 0.017 0.000 0.260 24 L C -1.484 175.372 176.870 -0.024 0.000 0.963 24 L CA -0.523 54.329 54.840 0.020 0.000 0.829 24 L CB 1.901 43.867 42.059 -0.154 0.000 1.348 24 L HN 0.508 nan 8.230 nan 0.000 0.408 25 C N 2.500 121.782 119.300 -0.029 0.000 2.529 25 C HA 0.512 4.982 4.460 0.017 0.000 0.329 25 C C -0.231 174.762 174.990 0.004 0.000 1.194 25 C CA -0.556 58.465 59.018 0.005 0.000 1.779 25 C CB 0.984 28.735 27.740 0.018 0.000 2.322 25 C HN 0.882 nan 8.230 nan 0.000 0.500 26 H N 3.738 122.794 119.070 -0.024 0.000 2.886 26 H HA 0.150 4.716 4.556 0.017 0.000 0.329 26 H C -1.541 173.777 175.328 -0.016 0.000 1.044 26 H CA -0.404 55.633 56.048 -0.018 0.000 1.456 26 H CB 1.412 31.185 29.762 0.018 0.000 1.464 26 H HN 0.493 nan 8.280 nan 0.000 0.573 27 P HA -0.183 nan 4.420 nan 0.000 0.216 27 P C 1.343 178.690 177.300 0.078 0.000 1.154 27 P CA 1.357 64.408 63.100 -0.081 0.000 0.865 27 P CB 0.177 31.765 31.700 -0.186 0.000 0.789 28 L N -1.445 119.945 121.223 0.278 0.000 2.627 28 L HA 0.017 4.367 4.340 0.017 0.000 0.233 28 L C 2.240 179.190 176.870 0.133 0.000 1.144 28 L CA -0.006 54.954 54.840 0.200 0.000 0.892 28 L CB -0.652 41.533 42.059 0.209 0.000 1.039 28 L HN -0.103 nan 8.230 nan 0.000 0.442 29 V N 0.609 120.606 119.914 0.139 0.000 2.277 29 V HA -0.340 3.790 4.120 0.017 0.000 0.253 29 V C 2.546 178.662 176.094 0.038 0.000 1.067 29 V CA 2.166 64.510 62.300 0.074 0.000 1.047 29 V CB -0.006 31.856 31.823 0.064 0.000 0.649 29 V HN 0.536 nan 8.190 nan 0.000 0.447 30 E N -0.302 119.917 120.200 0.032 0.000 2.077 30 E HA -0.223 4.138 4.350 0.017 0.000 0.193 30 E C 2.115 178.727 176.600 0.020 0.000 0.989 30 E CA 1.716 58.127 56.400 0.017 0.000 0.800 30 E CB -0.380 29.328 29.700 0.013 0.000 0.746 30 E HN 0.740 nan 8.360 nan 0.000 0.452 31 E N 0.413 120.628 120.200 0.025 0.000 2.028 31 E HA -0.096 4.264 4.350 0.017 0.000 0.191 31 E C 2.349 178.960 176.600 0.017 0.000 0.988 31 E CA 0.760 57.171 56.400 0.019 0.000 0.799 31 E CB -0.562 29.148 29.700 0.017 0.000 0.755 31 E HN 0.048 nan 8.360 nan 0.000 0.447 32 V N 0.769 120.694 119.914 0.017 0.000 2.343 32 V HA -0.267 3.863 4.120 0.017 0.000 0.247 32 V C 2.398 178.519 176.094 0.045 0.000 1.051 32 V CA 1.889 64.200 62.300 0.019 0.000 1.036 32 V CB -0.797 31.027 31.823 0.003 0.000 0.654 32 V HN 0.292 nan 8.190 nan 0.000 0.451 33 S N -0.244 115.477 115.700 0.034 0.000 2.359 33 S HA -0.311 4.169 4.470 0.017 0.000 0.222 33 S C 2.121 176.758 174.600 0.061 0.000 1.038 33 S CA 2.197 60.417 58.200 0.033 0.000 1.051 33 S CB -0.256 62.943 63.200 -0.001 0.000 0.944 33 S HN 0.495 nan 8.310 nan 0.000 0.433 34 K N 1.430 121.861 120.400 0.050 0.000 2.034 34 K HA -0.105 4.225 4.320 0.017 0.000 0.214 34 K C 2.242 178.906 176.600 0.108 0.000 1.051 34 K CA 1.977 58.303 56.287 0.066 0.000 0.931 34 K CB -0.710 31.817 32.500 0.045 0.000 0.715 34 K HN 0.613 nan 8.250 nan 0.000 0.446 35 E N 0.187 120.443 120.200 0.092 0.000 2.023 35 E HA -0.183 4.178 4.350 0.017 0.000 0.196 35 E C 1.853 178.578 176.600 0.209 0.000 1.003 35 E CA 1.796 58.263 56.400 0.111 0.000 0.809 35 E CB 0.032 29.752 29.700 0.033 0.000 0.755 35 E HN 0.049 nan 8.360 nan 0.000 0.449 36 V N 1.993 122.038 119.914 0.219 0.000 2.407 36 V HA -0.236 3.894 4.120 0.017 0.000 0.248 36 V C 2.037 178.467 176.094 0.560 0.000 1.055 36 V CA 1.996 64.519 62.300 0.370 0.000 1.049 36 V CB -0.567 31.427 31.823 0.284 0.000 0.662 36 V HN 0.288 nan 8.190 nan 0.000 0.455 37 D N 0.845 121.480 120.400 0.391 0.000 2.084 37 D HA -0.135 4.515 4.640 0.017 0.000 0.194 37 D C 2.248 178.856 176.300 0.513 0.000 0.990 37 D CA 1.848 56.127 54.000 0.464 0.000 0.826 37 D CB -0.534 40.400 40.800 0.222 0.000 0.971 37 D HN 0.475 nan 8.370 nan 0.000 0.453 38 G N 0.019 109.027 108.800 0.346 0.000 2.469 38 G HA2 -0.332 3.638 3.960 0.017 0.000 0.219 38 G HA3 -0.332 3.638 3.960 0.017 0.000 0.219 38 G C 1.605 176.693 174.900 0.314 0.000 1.150 38 G CA 0.959 46.225 45.100 0.278 0.000 0.763 38 G HN 0.308 nan 8.290 nan 0.000 0.561 39 Y N 0.651 121.107 120.300 0.259 0.000 2.097 39 Y HA -0.118 4.441 4.550 0.014 0.000 0.282 39 Y C 2.410 178.432 175.900 0.203 0.000 1.152 39 Y CA 1.855 60.085 58.100 0.217 0.000 1.136 39 Y CB -0.341 38.181 38.460 0.104 0.000 0.975 39 Y HN 0.172 nan 8.280 nan 0.000 0.498 40 F N -0.396 119.813 119.950 0.432 0.000 2.234 40 F HA -0.153 4.385 4.527 0.019 0.000 0.299 40 F C 2.122 178.109 175.800 0.313 0.000 1.087 40 F CA 1.105 59.296 58.000 0.319 0.000 1.340 40 F CB -0.540 38.646 39.000 0.310 0.000 1.031 40 F HN 0.038 nan 8.300 nan 0.000 0.500 41 L N -0.545 120.965 121.223 0.478 0.000 2.141 41 L HA -0.214 4.136 4.340 0.017 0.000 0.209 41 L C 2.547 179.538 176.870 0.202 0.000 1.094 41 L CA 1.280 56.356 54.840 0.395 0.000 0.763 41 L CB -0.583 41.647 42.059 0.285 0.000 0.908 41 L HN 0.212 nan 8.230 nan 0.000 0.437 42 Q N -0.921 118.901 119.800 0.037 0.000 2.049 42 Q HA -0.168 4.183 4.340 0.017 0.000 0.198 42 Q C 2.099 177.883 176.000 -0.361 0.000 0.971 42 Q CA 1.251 56.928 55.803 -0.210 0.000 0.833 42 Q CB 0.201 28.718 28.738 -0.368 0.000 0.896 42 Q HN 0.595 nan 8.270 nan 0.000 0.434 43 H N -1.764 117.201 119.070 -0.176 0.000 2.439 43 H HA -0.011 4.554 4.556 0.015 0.000 0.299 43 H C 0.336 175.588 175.328 -0.127 0.000 1.033 43 H CA -0.092 55.848 56.048 -0.180 0.000 1.348 43 H CB -0.267 29.236 29.762 -0.432 0.000 1.449 43 H HN 0.323 nan 8.280 nan 0.000 0.544 44 W N 3.667 124.844 121.300 -0.206 0.000 2.223 44 W HA -0.046 4.623 4.660 0.015 0.000 0.334 44 W C 0.532 176.783 176.519 -0.447 0.000 1.334 44 W CA 0.182 57.285 57.345 -0.403 0.000 1.246 44 W CB 0.147 29.191 29.460 -0.694 0.000 1.184 44 W HN 0.124 nan 8.180 nan 0.000 0.563 45 N N 5.760 123.981 118.700 -0.799 0.000 2.968 45 N HA 0.042 4.792 4.740 0.017 0.000 0.271 45 N C -0.950 174.324 175.510 -0.393 0.000 1.174 45 N CA -0.363 52.403 53.050 -0.474 0.000 1.096 45 N CB -0.320 37.919 38.487 -0.412 0.000 1.403 45 N HN 0.148 nan 8.380 nan 0.000 0.522 46 F N 2.969 122.937 119.950 0.031 0.000 2.538 46 F HA 0.158 4.695 4.527 0.016 0.000 0.371 46 F C -0.454 175.369 175.800 0.037 0.000 1.087 46 F CA -1.482 56.586 58.000 0.114 0.000 1.250 46 F CB 0.672 39.758 39.000 0.143 0.000 1.110 46 F HN 0.414 nan 8.300 nan 0.000 0.570 47 P HA -0.211 nan 4.420 nan 0.000 0.216 47 P C -0.493 176.866 177.300 0.098 0.000 1.167 47 P CA 1.794 64.953 63.100 0.099 0.000 0.914 47 P CB -0.032 31.717 31.700 0.083 0.000 0.793 48 N N -2.572 116.201 118.700 0.122 0.000 2.774 48 N HA 0.086 4.837 4.740 0.017 0.000 0.264 48 N C 0.588 176.151 175.510 0.088 0.000 1.415 48 N CA -0.830 52.272 53.050 0.086 0.000 0.815 48 N CB 0.219 38.741 38.487 0.057 0.000 1.514 48 N HN -0.256 nan 8.380 nan 0.000 0.523 49 E N -0.297 119.938 120.200 0.058 0.000 2.267 49 E HA -0.221 4.139 4.350 0.017 0.000 0.197 49 E C 0.934 177.548 176.600 0.024 0.000 0.998 49 E CA 1.048 57.471 56.400 0.039 0.000 0.830 49 E CB 0.134 29.852 29.700 0.029 0.000 0.751 49 E HN 0.580 nan 8.360 nan 0.000 0.491 50 K N 0.838 121.258 120.400 0.033 0.000 2.001 50 K HA -0.044 4.286 4.320 0.017 0.000 0.208 50 K C 1.865 178.482 176.600 0.028 0.000 1.048 50 K CA 1.732 58.035 56.287 0.028 0.000 0.932 50 K CB -0.698 31.824 32.500 0.036 0.000 0.715 50 K HN 0.030 nan 8.250 nan 0.000 0.437 51 A N 0.981 123.836 122.820 0.059 0.000 2.070 51 A HA -0.118 4.212 4.320 0.017 0.000 0.220 51 A C 2.087 179.627 177.584 -0.074 0.000 1.159 51 A CA 1.398 53.483 52.037 0.081 0.000 0.656 51 A CB -0.454 18.675 19.000 0.215 0.000 0.800 51 A HN 0.364 nan 8.150 nan 0.000 0.453 52 R N -0.215 120.195 120.500 -0.151 0.000 2.075 52 R HA -0.079 4.271 4.340 0.017 0.000 0.232 52 R C 2.049 178.273 176.300 -0.126 0.000 1.126 52 R CA 1.516 57.423 56.100 -0.321 0.000 0.963 52 R CB -0.254 29.950 30.300 -0.160 0.000 0.858 52 R HN 0.520 nan 8.270 nan 0.000 0.435 53 K N 0.590 120.953 120.400 -0.061 0.000 2.025 53 K HA -0.150 4.180 4.320 0.017 0.000 0.207 53 K C 2.096 178.662 176.600 -0.057 0.000 1.049 53 K CA 1.129 57.389 56.287 -0.045 0.000 0.933 53 K CB -0.078 32.406 32.500 -0.028 0.000 0.714 53 K HN -0.126 nan 8.250 nan 0.000 0.438 54 K N 1.020 121.401 120.400 -0.032 0.000 2.063 54 K HA -0.172 4.158 4.320 0.017 0.000 0.208 54 K C 1.805 178.368 176.600 -0.062 0.000 1.048 54 K CA 1.252 57.521 56.287 -0.030 0.000 0.928 54 K CB -0.462 32.057 32.500 0.032 0.000 0.713 54 K HN 0.055 nan 8.250 nan 0.000 0.442 55 F N 0.439 120.273 119.950 -0.193 0.000 2.026 55 F HA -0.221 4.316 4.527 0.016 0.000 0.296 55 F C 1.819 177.475 175.800 -0.240 0.000 1.133 55 F CA 1.797 59.669 58.000 -0.213 0.000 1.188 55 F CB -0.789 37.960 39.000 -0.418 0.000 0.968 55 F HN -0.143 nan 8.300 nan 0.000 0.476 56 V N 0.889 120.599 119.914 -0.339 0.000 2.453 56 V HA -0.342 3.788 4.120 0.017 0.000 0.252 56 V C 2.749 178.614 176.094 -0.382 0.000 1.068 56 V CA 1.783 63.849 62.300 -0.390 0.000 1.070 56 V CB -1.801 29.943 31.823 -0.132 0.000 0.664 56 V HN 0.567 nan 8.190 nan 0.000 0.461 57 A N 0.022 122.665 122.820 -0.294 0.000 1.933 57 A HA -0.111 4.219 4.320 0.017 0.000 0.218 57 A C 2.452 179.815 177.584 -0.368 0.000 1.175 57 A CA 1.992 53.874 52.037 -0.258 0.000 0.628 57 A CB -0.728 18.167 19.000 -0.175 0.000 0.814 57 A HN 0.587 nan 8.150 nan 0.000 0.444 58 A N -1.170 121.324 122.820 -0.543 0.000 1.933 58 A HA 0.275 4.605 4.320 0.017 0.000 0.218 58 A C 2.095 179.184 177.584 -0.824 0.000 1.175 58 A CA 1.696 53.256 52.037 -0.795 0.000 0.628 58 A CB -1.362 16.838 19.000 -1.334 0.000 0.814 58 A HN 2.035 nan 8.150 nan 0.000 0.444 59 G N -1.693 106.641 108.800 -0.777 0.000 2.338 59 G HA2 -0.298 3.672 3.960 0.017 0.000 0.296 59 G HA3 -0.298 3.672 3.960 0.017 0.000 0.296 59 G C 0.406 175.042 174.900 -0.440 0.000 1.040 59 G CA 0.387 45.180 45.100 -0.512 0.000 1.004 59 G HN 0.471 nan 8.290 nan 0.000 0.509 60 F N 0.539 120.249 119.950 -0.401 0.000 2.192 60 F HA -0.176 4.361 4.527 0.016 0.000 0.301 60 F C 2.785 178.463 175.800 -0.203 0.000 1.079 60 F CA 1.599 59.379 58.000 -0.367 0.000 1.303 60 F CB -0.166 38.614 39.000 -0.366 0.000 1.024 60 F HN 0.379 nan 8.300 nan 0.000 0.494 61 S N -0.300 115.397 115.700 -0.005 0.000 2.387 61 S HA -0.114 4.366 4.470 0.017 0.000 0.226 61 S C 1.938 176.539 174.600 0.001 0.000 1.026 61 S CA 0.789 58.998 58.200 0.014 0.000 0.972 61 S CB -0.176 63.035 63.200 0.018 0.000 0.814 61 S HN 0.348 nan 8.310 nan 0.000 0.477 62 R N 0.550 121.029 120.500 -0.036 0.000 2.092 62 R HA -0.010 4.340 4.340 0.017 0.000 0.231 62 R C 2.130 178.441 176.300 0.019 0.000 1.119 62 R CA 1.103 57.193 56.100 -0.017 0.000 0.970 62 R CB -0.630 29.639 30.300 -0.052 0.000 0.864 62 R HN 0.253 nan 8.270 nan 0.000 0.440 63 V N 0.855 120.776 119.914 0.012 0.000 2.295 63 V HA -0.232 3.898 4.120 0.017 0.000 0.246 63 V C 2.159 178.282 176.094 0.049 0.000 1.049 63 V CA 2.212 64.548 62.300 0.060 0.000 1.024 63 V CB -0.607 31.194 31.823 -0.037 0.000 0.648 63 V HN 0.383 nan 8.190 nan 0.000 0.447 64 T N -1.095 113.454 114.554 -0.008 0.000 2.759 64 T HA -0.240 4.120 4.350 0.017 0.000 0.269 64 T C 1.818 176.521 174.700 0.004 0.000 1.042 64 T CA 1.950 64.025 62.100 -0.041 0.000 1.140 64 T CB -0.523 68.388 68.868 0.072 0.000 0.864 64 T HN 0.544 nan 8.240 nan 0.000 0.455 65 C N 0.754 120.086 119.300 0.054 0.000 2.472 65 C HA 0.258 4.728 4.460 0.017 0.000 0.278 65 C C 2.514 177.552 174.990 0.080 0.000 1.447 65 C CA -0.159 58.916 59.018 0.095 0.000 1.773 65 C CB -1.381 26.416 27.740 0.095 0.000 1.793 65 C HN 0.529 nan 8.230 nan 0.000 0.544 66 L N -1.010 120.244 121.223 0.051 0.000 2.162 66 L HA -0.024 4.326 4.340 0.017 0.000 0.205 66 L C 2.086 178.896 176.870 -0.100 0.000 1.086 66 L CA 1.548 56.390 54.840 0.003 0.000 0.778 66 L CB -0.256 41.817 42.059 0.024 0.000 0.928 66 L HN 0.315 nan 8.230 nan 0.000 0.446 67 Y N -1.235 118.877 120.300 -0.314 0.000 2.420 67 Y HA -0.012 4.548 4.550 0.017 0.000 0.292 67 Y C 0.787 176.406 175.900 -0.468 0.000 1.119 67 Y CA 0.729 58.512 58.100 -0.528 0.000 1.229 67 Y CB 0.115 37.969 38.460 -1.009 0.000 1.026 67 Y HN 0.014 nan 8.280 nan 0.000 0.554 68 F N 1.135 121.183 119.950 0.164 0.000 2.627 68 F HA 0.323 4.860 4.527 0.017 0.000 0.329 68 F C -1.780 174.088 175.800 0.113 0.000 1.378 68 F CA -1.957 56.105 58.000 0.103 0.000 1.134 68 F CB 0.685 39.730 39.000 0.074 0.000 1.229 68 F HN -0.094 nan 8.300 nan 0.000 0.537 69 P HA -0.152 nan 4.420 nan 0.000 0.226 69 P C 0.759 178.080 177.300 0.033 0.000 1.153 69 P CA 1.144 64.292 63.100 0.079 0.000 0.777 69 P CB 0.295 31.909 31.700 -0.143 0.000 0.794 70 K N -0.433 120.001 120.400 0.057 0.000 2.397 70 K HA 0.313 4.643 4.320 0.017 0.000 0.202 70 K C 0.933 177.603 176.600 0.116 0.000 1.022 70 K CA -0.373 55.924 56.287 0.016 0.000 1.141 70 K CB 0.270 32.760 32.500 -0.017 0.000 0.857 70 K HN 0.043 nan 8.250 nan 0.000 0.514 71 A N 1.328 124.301 122.820 0.254 0.000 2.483 71 A HA 0.213 4.543 4.320 0.017 0.000 0.238 71 A C 0.358 178.076 177.584 0.223 0.000 1.070 71 A CA -0.287 51.852 52.037 0.170 0.000 0.770 71 A CB 0.085 19.146 19.000 0.101 0.000 1.008 71 A HN 0.301 nan 8.150 nan 0.000 0.497 72 L N 1.505 122.782 121.223 0.089 0.000 2.461 72 L HA 0.046 4.396 4.340 0.017 0.000 0.272 72 L C 0.836 177.786 176.870 0.133 0.000 1.197 72 L CA -0.504 54.391 54.840 0.093 0.000 0.836 72 L CB 0.269 42.344 42.059 0.026 0.000 1.105 72 L HN 0.769 nan 8.230 nan 0.000 0.477 73 D N 1.071 121.565 120.400 0.157 0.000 2.158 73 D HA -0.197 4.453 4.640 0.017 0.000 0.197 73 D C 1.309 177.652 176.300 0.072 0.000 0.995 73 D CA 1.610 55.701 54.000 0.152 0.000 0.846 73 D CB -0.078 40.795 40.800 0.121 0.000 0.941 73 D HN 0.666 nan 8.370 nan 0.000 0.456 74 D N -0.408 120.035 120.400 0.072 0.000 2.340 74 D HA -0.042 4.608 4.640 0.017 0.000 0.220 74 D C 1.380 177.712 176.300 0.053 0.000 1.039 74 D CA 0.124 54.165 54.000 0.068 0.000 0.866 74 D CB 0.019 40.898 40.800 0.133 0.000 0.913 74 D HN 0.178 nan 8.370 nan 0.000 0.523 75 R N -0.679 119.845 120.500 0.041 0.000 2.435 75 R HA 0.205 4.555 4.340 0.017 0.000 0.221 75 R C 1.867 178.178 176.300 0.019 0.000 0.885 75 R CA -0.288 55.857 56.100 0.075 0.000 1.018 75 R CB 0.011 30.253 30.300 -0.096 0.000 1.259 75 R HN 0.016 nan 8.270 nan 0.000 0.597 76 I N 2.617 123.151 120.570 -0.061 0.000 2.248 76 I HA -0.334 3.846 4.170 0.017 0.000 0.248 76 I C 2.461 178.524 176.117 -0.089 0.000 1.107 76 I CA 1.855 63.076 61.300 -0.133 0.000 1.373 76 I CB -0.321 37.422 38.000 -0.428 0.000 1.055 76 I HN 0.272 nan 8.210 nan 0.000 0.418 77 H N -0.551 118.406 119.070 -0.188 0.000 2.457 77 H HA -0.166 4.401 4.556 0.017 0.000 0.294 77 H C 2.020 177.219 175.328 -0.216 0.000 1.064 77 H CA 1.643 57.559 56.048 -0.220 0.000 1.330 77 H CB -1.191 28.383 29.762 -0.312 0.000 1.395 77 H HN 0.432 nan 8.280 nan 0.000 0.541 78 F N 1.744 121.236 119.950 -0.764 0.000 2.146 78 F HA -0.051 4.484 4.527 0.013 0.000 0.298 78 F C 3.123 178.738 175.800 -0.308 0.000 1.096 78 F CA 1.147 58.800 58.000 -0.578 0.000 1.275 78 F CB -0.260 38.527 39.000 -0.355 0.000 1.008 78 F HN 0.333 nan 8.300 nan 0.000 0.480 79 A N -0.890 121.929 122.820 -0.002 0.000 1.902 79 A HA -0.193 4.137 4.320 0.017 0.000 0.217 79 A C 2.219 179.821 177.584 0.030 0.000 1.181 79 A CA 1.723 53.762 52.037 0.003 0.000 0.623 79 A CB -1.474 17.557 19.000 0.051 0.000 0.818 79 A HN 0.495 nan 8.150 nan 0.000 0.443 80 C N -0.900 118.417 119.300 0.029 0.000 2.429 80 C HA -0.072 4.398 4.460 0.017 0.000 0.277 80 C C 2.899 177.912 174.990 0.038 0.000 1.262 80 C CA 1.143 60.189 59.018 0.046 0.000 1.733 80 C CB -1.325 26.448 27.740 0.055 0.000 2.010 80 C HN 0.615 nan 8.230 nan 0.000 0.483 81 R N 0.213 120.741 120.500 0.045 0.000 2.073 81 R HA -0.018 4.333 4.340 0.017 0.000 0.229 81 R C 2.279 178.627 176.300 0.080 0.000 1.120 81 R CA 0.903 57.102 56.100 0.164 0.000 0.967 81 R CB -0.466 29.897 30.300 0.106 0.000 0.862 81 R HN 0.474 nan 8.270 nan 0.000 0.436 82 L N 0.910 122.109 121.223 -0.040 0.000 2.017 82 L HA -0.156 4.194 4.340 0.017 0.000 0.208 82 L C 2.147 178.970 176.870 -0.078 0.000 1.073 82 L CA 1.487 56.277 54.840 -0.085 0.000 0.745 82 L CB -0.162 41.775 42.059 -0.204 0.000 0.894 82 L HN 0.288 nan 8.230 nan 0.000 0.432 83 L N -1.158 120.016 121.223 -0.081 0.000 2.109 83 L HA -0.185 4.165 4.340 0.017 0.000 0.207 83 L C 2.482 179.291 176.870 -0.101 0.000 1.086 83 L CA 1.283 56.056 54.840 -0.111 0.000 0.760 83 L CB -0.751 41.293 42.059 -0.024 0.000 0.910 83 L HN 0.278 nan 8.230 nan 0.000 0.437 84 T N -0.503 113.956 114.554 -0.159 0.000 2.708 84 T HA -0.204 4.156 4.350 0.017 0.000 0.266 84 T C 1.894 176.275 174.700 -0.531 0.000 1.037 84 T CA 1.541 63.392 62.100 -0.414 0.000 1.146 84 T CB -0.240 68.250 68.868 -0.630 0.000 0.865 84 T HN 0.131 nan 8.240 nan 0.000 0.435 85 V N 1.075 120.779 119.914 -0.350 0.000 2.515 85 V HA -0.048 4.082 4.120 0.017 0.000 0.250 85 V C 2.229 178.250 176.094 -0.122 0.000 1.058 85 V CA 1.409 63.598 62.300 -0.185 0.000 1.064 85 V CB -0.474 31.461 31.823 0.187 0.000 0.675 85 V HN 0.466 nan 8.190 nan 0.000 0.461 86 L N -1.449 119.712 121.223 -0.103 0.000 2.056 86 L HA -0.124 4.226 4.340 0.017 0.000 0.207 86 L C 2.366 179.143 176.870 -0.156 0.000 1.078 86 L CA 1.868 56.671 54.840 -0.062 0.000 0.749 86 L CB -0.572 41.425 42.059 -0.102 0.000 0.901 86 L HN 0.297 nan 8.230 nan 0.000 0.433 87 F N -0.063 119.675 119.950 -0.354 0.000 2.134 87 F HA -0.245 4.292 4.527 0.016 0.000 0.299 87 F C 2.350 177.933 175.800 -0.361 0.000 1.097 87 F CA 1.166 58.881 58.000 -0.474 0.000 1.264 87 F CB -0.171 38.089 39.000 -1.233 0.000 1.001 87 F HN -0.048 nan 8.300 nan 0.000 0.479 88 L N -0.343 120.724 121.223 -0.261 0.000 2.017 88 L HA -0.250 4.100 4.340 0.017 0.000 0.208 88 L C 2.316 179.207 176.870 0.034 0.000 1.073 88 L CA 1.384 56.101 54.840 -0.204 0.000 0.745 88 L CB -0.655 40.944 42.059 -0.768 0.000 0.894 88 L HN 0.154 nan 8.230 nan 0.000 0.432 89 I N -0.156 120.452 120.570 0.064 0.000 2.226 89 I HA -0.308 3.872 4.170 0.017 0.000 0.245 89 I C 2.188 178.352 176.117 0.078 0.000 1.100 89 I CA 1.408 62.810 61.300 0.170 0.000 1.374 89 I CB -0.334 37.813 38.000 0.246 0.000 1.057 89 I HN 0.294 nan 8.210 nan 0.000 0.413 90 D N 1.175 121.610 120.400 0.059 0.000 2.116 90 D HA -0.249 4.401 4.640 0.017 0.000 0.193 90 D C 1.752 178.090 176.300 0.064 0.000 0.998 90 D CA 1.682 55.708 54.000 0.042 0.000 0.836 90 D CB 0.002 40.833 40.800 0.053 0.000 0.951 90 D HN 0.245 nan 8.370 nan 0.000 0.449 91 D N -0.402 120.075 120.400 0.128 0.000 2.144 91 D HA -0.097 4.553 4.640 0.017 0.000 0.200 91 D C 2.340 178.745 176.300 0.175 0.000 0.978 91 D CA 0.439 54.540 54.000 0.169 0.000 0.833 91 D CB -0.231 40.723 40.800 0.257 0.000 0.961 91 D HN 0.339 nan 8.370 nan 0.000 0.470 92 L N 0.483 121.808 121.223 0.169 0.000 2.046 92 L HA -0.137 4.213 4.340 0.017 0.000 0.208 92 L C 2.560 179.449 176.870 0.031 0.000 1.077 92 L CA 0.648 55.578 54.840 0.151 0.000 0.747 92 L CB -0.497 41.580 42.059 0.030 0.000 0.896 92 L HN 0.026 nan 8.230 nan 0.000 0.432 93 L N -0.050 121.123 121.223 -0.083 0.000 2.263 93 L HA -0.224 4.126 4.340 0.017 0.000 0.216 93 L C 2.471 179.249 176.870 -0.153 0.000 1.111 93 L CA 0.735 55.489 54.840 -0.143 0.000 0.773 93 L CB -0.421 41.562 42.059 -0.128 0.000 0.906 93 L HN 0.278 nan 8.230 nan 0.000 0.439 94 E N 0.006 120.109 120.200 -0.161 0.000 2.268 94 E HA -0.193 4.167 4.350 0.017 0.000 0.195 94 E C 0.883 177.187 176.600 -0.494 0.000 0.995 94 E CA 1.279 57.476 56.400 -0.339 0.000 0.836 94 E CB -0.063 29.390 29.700 -0.413 0.000 0.763 94 E HN 0.561 nan 8.360 nan 0.000 0.491 95 Y N -0.712 119.546 120.300 -0.071 0.000 2.683 95 Y HA 0.390 4.950 4.550 0.017 0.000 0.297 95 Y C 0.045 175.899 175.900 -0.076 0.000 1.147 95 Y CA -0.326 57.739 58.100 -0.060 0.000 1.274 95 Y CB 0.111 38.549 38.460 -0.036 0.000 1.143 95 Y HN -0.089 nan 8.280 nan 0.000 0.527 96 M N -0.795 118.781 119.600 -0.039 0.000 2.658 96 M HA 0.411 4.901 4.480 0.017 0.000 0.295 96 M C 0.006 176.241 176.300 -0.108 0.000 1.248 96 M CA -1.030 54.240 55.300 -0.049 0.000 0.843 96 M CB 2.125 34.685 32.600 -0.066 0.000 1.749 96 M HN 0.030 nan 8.290 nan 0.000 0.464 97 S N -0.210 115.461 115.700 -0.049 0.000 2.645 97 S HA 0.393 4.873 4.470 0.017 0.000 0.266 97 S C 0.583 175.158 174.600 -0.041 0.000 1.258 97 S CA -0.471 57.714 58.200 -0.025 0.000 0.990 97 S CB 0.377 63.625 63.200 0.079 0.000 0.967 97 S HN 0.553 nan 8.310 nan 0.000 0.556 98 F N 0.991 120.942 119.950 0.003 0.000 2.126 98 F HA -0.042 4.495 4.527 0.017 0.000 0.299 98 F C 2.494 178.299 175.800 0.009 0.000 1.096 98 F CA 1.818 59.820 58.000 0.002 0.000 1.255 98 F CB -0.902 38.100 39.000 0.002 0.000 0.997 98 F HN 0.575 nan 8.300 nan 0.000 0.479 99 E N 0.028 120.357 120.200 0.215 0.000 2.077 99 E HA -0.212 4.149 4.350 0.017 0.000 0.193 99 E C 2.074 178.728 176.600 0.089 0.000 0.989 99 E CA 1.377 57.851 56.400 0.124 0.000 0.800 99 E CB -0.347 29.411 29.700 0.097 0.000 0.746 99 E HN 0.506 nan 8.360 nan 0.000 0.452 100 E N 0.113 120.359 120.200 0.076 0.000 2.028 100 E HA -0.142 4.218 4.350 0.017 0.000 0.191 100 E C 2.218 178.868 176.600 0.084 0.000 0.988 100 E CA 1.182 57.623 56.400 0.069 0.000 0.799 100 E CB -0.338 29.391 29.700 0.047 0.000 0.755 100 E HN 0.285 nan 8.360 nan 0.000 0.447 101 G N 0.424 109.248 108.800 0.040 0.000 2.476 101 G HA2 -0.365 3.605 3.960 0.017 0.000 0.218 101 G HA3 -0.365 3.605 3.960 0.017 0.000 0.218 101 G C 1.704 176.664 174.900 0.101 0.000 1.164 101 G CA 1.141 46.260 45.100 0.031 0.000 0.768 101 G HN 0.389 nan 8.290 nan 0.000 0.560 102 S N 0.857 116.608 115.700 0.085 0.000 2.370 102 S HA -0.012 4.468 4.470 0.017 0.000 0.226 102 S C 2.701 177.345 174.600 0.073 0.000 1.033 102 S CA 1.820 60.066 58.200 0.076 0.000 1.011 102 S CB -0.490 62.754 63.200 0.073 0.000 0.852 102 S HN 0.610 nan 8.310 nan 0.000 0.457 103 A N 0.001 122.870 122.820 0.081 0.000 1.898 103 A HA -0.005 4.325 4.320 0.017 0.000 0.216 103 A C 1.984 179.612 177.584 0.074 0.000 1.181 103 A CA 1.546 53.618 52.037 0.058 0.000 0.620 103 A CB -1.267 17.766 19.000 0.055 0.000 0.819 103 A HN 0.751 nan 8.150 nan 0.000 0.442 104 Y N 1.420 121.720 120.300 -0.001 0.000 2.030 104 Y HA -0.314 4.246 4.550 0.017 0.000 0.274 104 Y C 2.357 178.257 175.900 -0.000 0.000 1.153 104 Y CA 2.485 60.588 58.100 0.004 0.000 1.115 104 Y CB -0.294 38.177 38.460 0.018 0.000 0.969 104 Y HN 0.323 nan 8.280 nan 0.000 0.488 105 N N 0.327 119.155 118.700 0.213 0.000 2.166 105 N HA -0.182 4.568 4.740 0.017 0.000 0.186 105 N C 1.748 177.228 175.510 -0.050 0.000 1.019 105 N CA 1.523 54.626 53.050 0.088 0.000 0.856 105 N CB -0.500 38.053 38.487 0.110 0.000 0.993 105 N HN 0.407 nan 8.380 nan 0.000 0.426 106 E N 1.119 121.289 120.200 -0.050 0.000 2.265 106 E HA -0.144 4.217 4.350 0.017 0.000 0.196 106 E C 1.678 178.196 176.600 -0.137 0.000 0.996 106 E CA 0.964 57.302 56.400 -0.104 0.000 0.832 106 E CB -0.015 29.646 29.700 -0.066 0.000 0.756 106 E HN 0.167 nan 8.360 nan 0.000 0.491 107 K N -0.273 120.047 120.400 -0.133 0.000 2.103 107 K HA 0.040 4.371 4.320 0.017 0.000 0.204 107 K C 1.653 178.158 176.600 -0.158 0.000 1.052 107 K CA 0.930 57.128 56.287 -0.148 0.000 0.945 107 K CB -0.117 32.276 32.500 -0.177 0.000 0.722 107 K HN 0.187 nan 8.250 nan 0.000 0.443 108 L N 0.513 121.633 121.223 -0.171 0.000 2.552 108 L HA 0.059 4.409 4.340 0.017 0.000 0.227 108 L C 1.821 178.600 176.870 -0.153 0.000 1.146 108 L CA 0.245 55.014 54.840 -0.119 0.000 0.858 108 L CB -0.188 41.829 42.059 -0.069 0.000 0.969 108 L HN 0.162 nan 8.230 nan 0.000 0.451 109 I N 0.291 120.686 120.570 -0.292 0.000 2.339 109 I HA -0.092 4.088 4.170 0.017 0.000 0.245 109 I C -0.321 175.530 176.117 -0.445 0.000 1.096 109 I CA 0.841 61.777 61.300 -0.607 0.000 1.408 109 I CB -0.944 36.501 38.000 -0.925 0.000 1.092 109 I HN 0.164 nan 8.210 nan 0.000 0.423 110 P HA -0.096 nan 4.420 nan 0.000 0.220 110 P C 1.759 179.027 177.300 -0.054 0.000 1.148 110 P CA 1.402 64.412 63.100 -0.149 0.000 0.803 110 P CB 0.045 31.678 31.700 -0.111 0.000 0.782 111 I N -1.352 119.201 120.570 -0.028 0.000 2.353 111 I HA -0.176 4.004 4.170 0.017 0.000 0.248 111 I C 2.046 178.243 176.117 0.135 0.000 1.119 111 I CA 1.225 62.593 61.300 0.113 0.000 1.417 111 I CB -0.548 37.521 38.000 0.115 0.000 1.078 111 I HN -0.073 nan 8.210 nan 0.000 0.421 112 S N 0.648 116.333 115.700 -0.025 0.000 2.382 112 S HA -0.132 4.348 4.470 0.017 0.000 0.228 112 S C 2.028 176.459 174.600 -0.283 0.000 1.027 112 S CA 1.187 59.238 58.200 -0.249 0.000 0.991 112 S CB -0.246 62.717 63.200 -0.394 0.000 0.823 112 S HN 0.384 nan 8.310 nan 0.000 0.469 113 R N 0.253 120.691 120.500 -0.104 0.000 2.189 113 R HA 0.043 4.394 4.340 0.017 0.000 0.223 113 R C 1.646 177.938 176.300 -0.013 0.000 1.092 113 R CA 0.690 56.757 56.100 -0.055 0.000 0.989 113 R CB -0.239 30.063 30.300 0.005 0.000 0.876 113 R HN 0.518 nan 8.270 nan 0.000 0.457 114 G N 0.687 109.515 108.800 0.047 0.000 2.141 114 G HA2 -0.219 3.751 3.960 0.017 0.000 0.231 114 G HA3 -0.219 3.751 3.960 0.017 0.000 0.231 114 G C 0.274 175.274 174.900 0.166 0.000 0.984 114 G CA 0.353 45.531 45.100 0.131 0.000 0.660 114 G HN 0.298 nan 8.290 nan 0.000 0.525 115 D N -0.532 119.924 120.400 0.094 0.000 2.234 115 D HA 0.158 4.808 4.640 0.017 0.000 0.205 115 D C 1.086 177.418 176.300 0.053 0.000 0.962 115 D CA 1.103 55.137 54.000 0.057 0.000 0.855 115 D CB 0.641 41.449 40.800 0.012 0.000 0.951 115 D HN 0.376 nan 8.370 nan 0.000 0.500 116 V N 1.379 121.332 119.914 0.064 0.000 2.709 116 V HA 0.263 4.393 4.120 0.017 0.000 0.308 116 V C 0.117 176.195 176.094 -0.025 0.000 1.062 116 V CA -0.871 61.436 62.300 0.011 0.000 0.901 116 V CB 2.750 34.560 31.823 -0.021 0.000 1.003 116 V HN -0.092 nan 8.190 nan 0.000 0.425 117 L N 6.131 127.282 121.223 -0.120 0.000 2.452 117 L HA 0.354 4.704 4.340 0.017 0.000 0.267 117 L C -1.823 174.881 176.870 -0.275 0.000 1.188 117 L CA -1.327 53.320 54.840 -0.321 0.000 0.821 117 L CB 0.746 42.664 42.059 -0.236 0.000 1.102 117 L HN 0.458 nan 8.230 nan 0.000 0.470 118 P HA 0.018 nan 4.420 nan 0.000 0.274 118 P C -1.218 176.023 177.300 -0.099 0.000 1.231 118 P CA -0.359 62.637 63.100 -0.174 0.000 0.790 118 P CB 0.753 32.383 31.700 -0.117 0.000 0.951 119 D N 1.804 122.183 120.400 -0.035 0.000 2.380 119 D HA 0.084 4.734 4.640 0.017 0.000 0.230 119 D C 1.074 177.400 176.300 0.043 0.000 1.154 119 D CA -0.490 53.497 54.000 -0.021 0.000 0.859 119 D CB 0.412 41.197 40.800 -0.025 0.000 1.045 119 D HN 0.006 nan 8.370 nan 0.000 0.495 120 R N 1.692 122.199 120.500 0.012 0.000 2.316 120 R HA -0.123 4.227 4.340 0.017 0.000 0.232 120 R C 1.671 178.018 176.300 0.077 0.000 1.137 120 R CA 1.418 57.519 56.100 0.002 0.000 1.012 120 R CB -0.204 30.031 30.300 -0.109 0.000 0.859 120 R HN 0.422 nan 8.270 nan 0.000 0.474 121 S N -1.641 114.098 115.700 0.066 0.000 2.556 121 S HA 0.230 4.710 4.470 0.017 0.000 0.216 121 S C 0.545 175.182 174.600 0.061 0.000 0.970 121 S CA -0.381 57.855 58.200 0.058 0.000 0.912 121 S CB 0.239 63.443 63.200 0.008 0.000 0.790 121 S HN 0.110 nan 8.310 nan 0.000 0.504 122 I N 2.391 123.008 120.570 0.078 0.000 2.405 122 I HA 0.332 4.512 4.170 0.017 0.000 0.280 122 I C -2.082 174.000 176.117 -0.059 0.000 1.027 122 I CA -2.564 58.726 61.300 -0.017 0.000 1.161 122 I CB 2.054 40.029 38.000 -0.042 0.000 1.300 122 I HN -0.080 nan 8.210 nan 0.000 0.463 123 P HA -0.253 nan 4.420 nan 0.000 0.217 123 P C 1.843 178.837 177.300 -0.511 0.000 1.162 123 P CA 1.155 63.910 63.100 -0.576 0.000 0.901 123 P CB 0.359 31.760 31.700 -0.497 0.000 0.793 124 V N 0.025 119.771 119.914 -0.280 0.000 2.332 124 V HA -0.302 3.828 4.120 0.017 0.000 0.248 124 V C 2.115 178.218 176.094 0.015 0.000 1.055 124 V CA 2.071 64.393 62.300 0.037 0.000 1.038 124 V CB -0.967 30.949 31.823 0.154 0.000 0.651 124 V HN 0.120 nan 8.190 nan 0.000 0.450 125 E N -0.665 119.504 120.200 -0.052 0.000 2.058 125 E HA -0.255 4.106 4.350 0.017 0.000 0.194 125 E C 2.101 178.776 176.600 0.126 0.000 0.997 125 E CA 2.071 58.482 56.400 0.017 0.000 0.801 125 E CB -0.369 29.326 29.700 -0.009 0.000 0.746 125 E HN 1.007 nan 8.360 nan 0.000 0.450 126 Y N -0.589 119.759 120.300 0.080 0.000 2.420 126 Y HA 0.123 4.684 4.550 0.018 0.000 0.292 126 Y C 1.825 177.833 175.900 0.179 0.000 1.119 126 Y CA 0.267 58.438 58.100 0.120 0.000 1.229 126 Y CB -0.490 38.000 38.460 0.050 0.000 1.026 126 Y HN -0.090 nan 8.280 nan 0.000 0.554 127 I N 0.293 120.795 120.570 -0.114 0.000 2.315 127 I HA -0.243 3.938 4.170 0.017 0.000 0.248 127 I C 2.116 178.357 176.117 0.206 0.000 1.117 127 I CA 0.898 62.224 61.300 0.044 0.000 1.404 127 I CB -0.255 37.745 38.000 0.001 0.000 1.071 127 I HN 0.237 nan 8.210 nan 0.000 0.419 128 I N -0.113 120.606 120.570 0.247 0.000 2.202 128 I HA -0.302 3.878 4.170 0.017 0.000 0.242 128 I C 2.539 178.908 176.117 0.420 0.000 1.091 128 I CA 1.753 63.260 61.300 0.345 0.000 1.368 128 I CB -1.182 37.009 38.000 0.317 0.000 1.058 128 I HN 0.250 nan 8.210 nan 0.000 0.410 129 Y N 2.373 122.817 120.300 0.240 0.000 2.128 129 Y HA -0.288 4.271 4.550 0.015 0.000 0.284 129 Y C 2.287 178.322 175.900 0.224 0.000 1.154 129 Y CA 1.981 60.215 58.100 0.223 0.000 1.149 129 Y CB -0.257 38.304 38.460 0.168 0.000 0.976 129 Y HN 0.209 nan 8.280 nan 0.000 0.505 130 D N -0.081 120.501 120.400 0.303 0.000 2.144 130 D HA -0.158 4.492 4.640 0.017 0.000 0.200 130 D C 2.129 178.465 176.300 0.060 0.000 0.978 130 D CA 1.208 55.308 54.000 0.166 0.000 0.833 130 D CB -0.535 40.411 40.800 0.242 0.000 0.961 130 D HN 0.393 nan 8.370 nan 0.000 0.470 131 L N -0.580 120.676 121.223 0.055 0.000 1.994 131 L HA -0.096 4.254 4.340 0.017 0.000 0.208 131 L C 1.945 178.716 176.870 -0.164 0.000 1.071 131 L CA 1.682 56.477 54.840 -0.076 0.000 0.745 131 L CB -0.796 41.178 42.059 -0.142 0.000 0.892 131 L HN 0.066 nan 8.230 nan 0.000 0.431 132 W N 0.150 121.414 121.300 -0.061 0.000 2.358 132 W HA -0.130 4.540 4.660 0.016 0.000 0.303 132 W C 2.596 179.021 176.519 -0.157 0.000 1.208 132 W CA 1.142 58.411 57.345 -0.127 0.000 1.274 132 W CB -0.269 29.126 29.460 -0.109 0.000 1.138 132 W HN 0.127 nan 8.180 nan 0.000 0.515 133 E N 0.075 120.263 120.200 -0.021 0.000 2.097 133 E HA -0.232 4.128 4.350 0.017 0.000 0.196 133 E C 2.247 178.843 176.600 -0.008 0.000 1.000 133 E CA 2.016 58.353 56.400 -0.104 0.000 0.804 133 E CB -0.901 28.646 29.700 -0.255 0.000 0.740 133 E HN 0.352 nan 8.360 nan 0.000 0.454 134 S N -0.247 115.474 115.700 0.035 0.000 2.428 134 S HA -0.045 4.435 4.470 0.017 0.000 0.230 134 S C 2.070 176.735 174.600 0.107 0.000 1.014 134 S CA 0.615 58.900 58.200 0.142 0.000 0.957 134 S CB -0.129 63.215 63.200 0.240 0.000 0.784 134 S HN 0.131 nan 8.310 nan 0.000 0.499 135 M N 0.776 120.301 119.600 -0.125 0.000 2.156 135 M HA 0.113 4.603 4.480 0.017 0.000 0.264 135 M C 2.629 178.822 176.300 -0.178 0.000 1.067 135 M CA 1.106 56.111 55.300 -0.491 0.000 1.131 135 M CB -0.230 31.939 32.600 -0.719 0.000 1.368 135 M HN 0.270 nan 8.290 nan 0.000 0.416 136 R N 0.066 120.535 120.500 -0.053 0.000 2.189 136 R HA -0.008 4.342 4.340 0.017 0.000 0.223 136 R C 2.109 178.422 176.300 0.021 0.000 1.092 136 R CA 1.176 57.282 56.100 0.010 0.000 0.989 136 R CB -0.277 30.042 30.300 0.031 0.000 0.876 136 R HN 0.330 nan 8.270 nan 0.000 0.457 137 A N -0.343 122.500 122.820 0.039 0.000 2.067 137 A HA -0.136 4.194 4.320 0.017 0.000 0.217 137 A C 1.681 179.319 177.584 0.091 0.000 1.156 137 A CA 1.100 53.176 52.037 0.065 0.000 0.683 137 A CB -0.281 18.773 19.000 0.091 0.000 0.808 137 A HN 0.321 nan 8.150 nan 0.000 0.455 138 H N -1.390 117.675 119.070 -0.010 0.000 2.418 138 H HA 0.148 4.712 4.556 0.014 0.000 0.300 138 H C -0.356 174.945 175.328 -0.045 0.000 1.041 138 H CA 1.253 57.298 56.048 -0.005 0.000 1.364 138 H CB 0.513 30.255 29.762 -0.033 0.000 1.439 138 H HN 0.291 nan 8.280 nan 0.000 0.540 139 D N -0.537 119.875 120.400 0.020 0.000 2.752 139 D HA 0.070 4.720 4.640 0.017 0.000 0.242 139 D C 0.757 177.086 176.300 0.047 0.000 1.295 139 D CA -0.199 53.796 54.000 -0.010 0.000 0.846 139 D CB 0.342 41.134 40.800 -0.013 0.000 1.454 139 D HN 0.126 nan 8.370 nan 0.000 0.535 140 R N 2.044 122.553 120.500 0.014 0.000 2.168 140 R HA -0.228 4.122 4.340 0.017 0.000 0.242 140 R C 1.648 177.964 176.300 0.026 0.000 1.123 140 R CA 2.662 58.774 56.100 0.019 0.000 0.928 140 R CB -0.344 29.958 30.300 0.004 0.000 0.873 140 R HN 0.493 nan 8.270 nan 0.000 0.434 141 E N -0.741 119.468 120.200 0.015 0.000 2.051 141 E HA -0.201 4.159 4.350 0.017 0.000 0.192 141 E C 2.046 178.666 176.600 0.033 0.000 0.991 141 E CA 1.798 58.205 56.400 0.012 0.000 0.799 141 E CB -0.104 29.595 29.700 -0.002 0.000 0.748 141 E HN 0.446 nan 8.360 nan 0.000 0.449 142 M N -0.074 119.567 119.600 0.068 0.000 2.229 142 M HA -0.089 4.402 4.480 0.017 0.000 0.264 142 M C 2.418 178.826 176.300 0.180 0.000 1.063 142 M CA 1.150 56.532 55.300 0.138 0.000 1.114 142 M CB -0.105 32.598 32.600 0.171 0.000 1.387 142 M HN 0.209 nan 8.290 nan 0.000 0.420 143 A N 0.572 123.484 122.820 0.153 0.000 1.902 143 A HA -0.179 4.151 4.320 0.017 0.000 0.217 143 A C 1.658 179.270 177.584 0.047 0.000 1.181 143 A CA 1.884 53.914 52.037 -0.012 0.000 0.623 143 A CB -0.650 18.342 19.000 -0.012 0.000 0.818 143 A HN 0.371 nan 8.150 nan 0.000 0.443 144 D N -0.699 119.717 120.400 0.026 0.000 2.218 144 D HA -0.111 4.540 4.640 0.017 0.000 0.204 144 D C 1.811 178.073 176.300 -0.064 0.000 0.976 144 D CA 1.440 55.423 54.000 -0.028 0.000 0.853 144 D CB -0.214 40.572 40.800 -0.023 0.000 0.939 144 D HN 0.556 nan 8.370 nan 0.000 0.481 145 E N 0.870 121.051 120.200 -0.030 0.000 2.204 145 E HA -0.091 4.269 4.350 0.017 0.000 0.194 145 E C 1.993 178.549 176.600 -0.073 0.000 0.989 145 E CA 0.484 56.858 56.400 -0.043 0.000 0.824 145 E CB -0.257 29.436 29.700 -0.011 0.000 0.756 145 E HN 0.526 nan 8.360 nan 0.000 0.477 146 I N -2.626 117.902 120.570 -0.071 0.000 3.793 146 I HA 0.076 4.256 4.170 0.017 0.000 0.315 146 I C 1.676 177.686 176.117 -0.179 0.000 1.275 146 I CA -0.011 61.236 61.300 -0.088 0.000 1.214 146 I CB -0.132 37.808 38.000 -0.099 0.000 1.018 146 I HN -0.026 nan 8.210 nan 0.000 0.439 147 L N 1.224 122.239 121.223 -0.348 0.000 1.970 147 L HA -0.217 4.133 4.340 0.017 0.000 0.212 147 L C 2.728 178.980 176.870 -1.030 0.000 1.071 147 L CA 1.803 56.098 54.840 -0.908 0.000 0.751 147 L CB -0.508 41.073 42.059 -0.797 0.000 0.889 147 L HN 0.226 nan 8.230 nan 0.000 0.432 148 E N -0.394 119.492 120.200 -0.523 0.000 2.070 148 E HA -0.208 4.153 4.350 0.017 0.000 0.197 148 E C -0.383 176.115 176.600 -0.170 0.000 1.004 148 E CA 1.636 57.873 56.400 -0.272 0.000 0.805 148 E CB -1.599 28.032 29.700 -0.116 0.000 0.744 148 E HN 0.424 nan 8.360 nan 0.000 0.451 149 P HA -0.128 nan 4.420 nan 0.000 0.216 149 P C 1.332 178.630 177.300 -0.003 0.000 1.150 149 P CA 0.938 64.007 63.100 -0.052 0.000 0.837 149 P CB 0.112 31.777 31.700 -0.059 0.000 0.786 150 V N -1.315 118.551 119.914 -0.080 0.000 2.379 150 V HA -0.203 3.927 4.120 0.017 0.000 0.245 150 V C 2.124 178.370 176.094 0.252 0.000 1.044 150 V CA 1.650 63.990 62.300 0.067 0.000 1.036 150 V CB -1.289 30.575 31.823 0.068 0.000 0.664 150 V HN -0.031 nan 8.190 nan 0.000 0.453 151 F N -0.287 119.680 119.950 0.029 0.000 2.186 151 F HA -0.062 4.474 4.527 0.016 0.000 0.299 151 F C 2.185 178.004 175.800 0.032 0.000 1.090 151 F CA 0.596 58.599 58.000 0.005 0.000 1.307 151 F CB -1.229 37.738 39.000 -0.055 0.000 1.019 151 F HN 0.076 nan 8.300 nan 0.000 0.489 152 L N -1.370 119.987 121.223 0.224 0.000 2.017 152 L HA -0.264 4.087 4.340 0.017 0.000 0.208 152 L C 2.543 179.501 176.870 0.146 0.000 1.073 152 L CA 1.466 56.392 54.840 0.143 0.000 0.745 152 L CB -0.712 41.407 42.059 0.100 0.000 0.894 152 L HN 0.092 nan 8.230 nan 0.000 0.432 153 F N 0.431 120.408 119.950 0.044 0.000 2.134 153 F HA -0.253 4.284 4.527 0.017 0.000 0.299 153 F C 2.458 178.283 175.800 0.042 0.000 1.097 153 F CA 1.556 59.569 58.000 0.022 0.000 1.264 153 F CB -0.163 38.835 39.000 -0.003 0.000 1.001 153 F HN -0.043 nan 8.300 nan 0.000 0.479 154 M N -0.202 119.447 119.600 0.082 0.000 2.117 154 M HA -0.198 4.292 4.480 0.017 0.000 0.262 154 M C 2.284 178.538 176.300 -0.077 0.000 1.065 154 M CA 1.776 57.070 55.300 -0.009 0.000 1.114 154 M CB -0.460 32.237 32.600 0.163 0.000 1.361 154 M HN 0.054 nan 8.290 nan 0.000 0.408 155 R N 0.050 120.537 120.500 -0.020 0.000 2.090 155 R HA 0.004 4.354 4.340 0.017 0.000 0.228 155 R C 2.330 178.602 176.300 -0.048 0.000 1.110 155 R CA 1.250 57.339 56.100 -0.020 0.000 0.973 155 R CB -0.402 29.905 30.300 0.011 0.000 0.869 155 R HN 0.355 nan 8.270 nan 0.000 0.440 156 A N 0.971 123.735 122.820 -0.093 0.000 2.015 156 A HA -0.173 4.157 4.320 0.017 0.000 0.219 156 A C 1.836 179.338 177.584 -0.136 0.000 1.163 156 A CA 0.978 52.960 52.037 -0.092 0.000 0.646 156 A CB -0.272 18.670 19.000 -0.096 0.000 0.806 156 A HN 0.317 nan 8.150 nan 0.000 0.448 157 Q N -0.626 119.011 119.800 -0.272 0.000 2.443 157 Q HA -0.118 4.233 4.340 0.017 0.000 0.213 157 Q C 1.382 177.324 176.000 -0.097 0.000 0.982 157 Q CA 1.555 57.203 55.803 -0.259 0.000 0.894 157 Q CB -0.182 28.351 28.738 -0.341 0.000 0.947 157 Q HN 0.882 nan 8.270 nan 0.000 0.480 158 T N -3.741 110.804 114.554 -0.016 0.000 3.087 158 T HA 0.052 4.412 4.350 0.017 0.000 0.283 158 T C -0.098 174.770 174.700 0.279 0.000 0.956 158 T CA -0.126 62.024 62.100 0.083 0.000 0.894 158 T CB 0.097 69.000 68.868 0.058 0.000 1.160 158 T HN 0.183 nan 8.240 nan 0.000 0.532 159 D N 1.041 121.551 120.400 0.184 0.000 2.387 159 D HA 0.482 5.132 4.640 0.017 0.000 0.251 159 D C 0.003 176.396 176.300 0.156 0.000 1.141 159 D CA -0.792 53.302 54.000 0.156 0.000 0.987 159 D CB 0.741 41.581 40.800 0.067 0.000 1.116 159 D HN -0.068 nan 8.370 nan 0.000 0.491 160 R N -0.945 119.525 120.500 -0.050 0.000 2.539 160 R HA 0.293 4.644 4.340 0.017 0.000 0.275 160 R C 1.380 177.676 176.300 -0.006 0.000 1.077 160 R CA 0.432 56.446 56.100 -0.144 0.000 1.097 160 R CB 0.704 30.824 30.300 -0.300 0.000 1.018 160 R HN 0.775 nan 8.270 nan 0.000 0.483 161 T N -0.070 114.498 114.554 0.024 0.000 2.852 161 T HA 0.012 4.372 4.350 0.017 0.000 0.256 161 T C 0.229 174.926 174.700 -0.005 0.000 1.038 161 T CA 0.098 62.228 62.100 0.049 0.000 1.141 161 T CB -0.024 68.889 68.868 0.076 0.000 0.869 161 T HN 0.568 nan 8.240 nan 0.000 0.439 162 R N 1.177 121.661 120.500 -0.026 0.000 1.688 162 R HA -0.057 4.293 4.340 0.017 0.000 0.399 162 R C -0.576 175.701 176.300 -0.039 0.000 1.219 162 R CA 0.395 56.472 56.100 -0.038 0.000 0.891 162 R CB -1.412 28.864 30.300 -0.040 0.000 2.839 162 R HN 0.820 nan 8.270 nan 0.000 0.493 163 A N 5.009 127.813 122.820 -0.026 0.000 2.440 163 A HA 0.507 4.837 4.320 0.017 0.000 0.251 163 A C 0.527 178.095 177.584 -0.027 0.000 1.089 163 A CA 0.637 52.661 52.037 -0.021 0.000 0.779 163 A CB 0.405 19.401 19.000 -0.007 0.000 1.022 163 A HN 0.719 nan 8.150 nan 0.000 0.492 164 R N 2.214 122.695 120.500 -0.031 0.000 2.594 164 R HA 0.575 4.926 4.340 0.017 0.000 0.265 164 R C -3.278 173.011 176.300 -0.019 0.000 1.070 164 R CA -1.357 54.727 56.100 -0.027 0.000 0.909 164 R CB 0.357 30.634 30.300 -0.038 0.000 1.243 164 R HN 0.408 nan 8.270 nan 0.000 0.455 165 P HA 0.014 nan 4.420 nan 0.000 0.261 165 P C -1.157 176.143 177.300 0.000 0.000 1.173 165 P CA 0.179 63.276 63.100 -0.004 0.000 0.760 165 P CB 0.422 32.121 31.700 -0.002 0.000 0.783 166 M N 2.177 121.783 119.600 0.010 0.000 2.277 166 M HA 0.508 4.998 4.480 0.017 0.000 0.282 166 M C -0.087 176.238 176.300 0.042 0.000 1.074 166 M CA -0.296 55.022 55.300 0.030 0.000 0.954 166 M CB 1.964 34.590 32.600 0.043 0.000 1.672 166 M HN 0.484 nan 8.290 nan 0.000 0.471 167 G N 2.617 111.448 108.800 0.053 0.000 2.557 167 G HA2 0.349 4.319 3.960 0.017 0.000 0.292 167 G HA3 0.349 4.319 3.960 0.017 0.000 0.292 167 G C 0.560 175.517 174.900 0.095 0.000 1.237 167 G CA -0.700 44.431 45.100 0.052 0.000 0.978 167 G HN 0.830 nan 8.290 nan 0.000 0.498 168 L N 0.244 121.517 121.223 0.083 0.000 2.042 168 L HA -0.097 4.254 4.340 0.017 0.000 0.210 168 L C 2.890 179.876 176.870 0.193 0.000 1.076 168 L CA 2.249 57.169 54.840 0.132 0.000 0.749 168 L CB -0.783 41.332 42.059 0.093 0.000 0.893 168 L HN 0.718 nan 8.230 nan 0.000 0.432 169 G N -0.977 107.907 108.800 0.139 0.000 2.446 169 G HA2 -0.246 3.724 3.960 0.017 0.000 0.217 169 G HA3 -0.246 3.724 3.960 0.017 0.000 0.217 169 G C 1.473 176.451 174.900 0.131 0.000 1.168 169 G CA 0.739 45.918 45.100 0.132 0.000 0.771 169 G HN 0.532 nan 8.290 nan 0.000 0.551 170 G N -0.396 108.476 108.800 0.121 0.000 2.408 170 G HA2 -0.211 3.759 3.960 0.017 0.000 0.217 170 G HA3 -0.211 3.759 3.960 0.017 0.000 0.217 170 G C 1.642 176.625 174.900 0.138 0.000 1.150 170 G CA 1.039 46.201 45.100 0.104 0.000 0.776 170 G HN 0.459 nan 8.290 nan 0.000 0.542 171 Y N 1.109 121.449 120.300 0.068 0.000 2.181 171 Y HA -0.026 4.535 4.550 0.017 0.000 0.288 171 Y C 2.487 178.481 175.900 0.156 0.000 1.146 171 Y CA 1.349 59.509 58.100 0.100 0.000 1.164 171 Y CB -0.123 38.382 38.460 0.075 0.000 0.982 171 Y HN 0.101 nan 8.280 nan 0.000 0.515 172 L N 0.119 121.442 121.223 0.166 0.000 2.093 172 L HA -0.150 4.200 4.340 0.017 0.000 0.208 172 L C 2.588 179.445 176.870 -0.021 0.000 1.085 172 L CA 1.431 56.307 54.840 0.060 0.000 0.755 172 L CB -0.600 41.568 42.059 0.183 0.000 0.904 172 L HN 0.256 nan 8.230 nan 0.000 0.435 173 E N 0.117 120.340 120.200 0.037 0.000 2.150 173 E HA -0.261 4.099 4.350 0.017 0.000 0.193 173 E C 2.056 178.672 176.600 0.027 0.000 0.985 173 E CA 1.332 57.750 56.400 0.029 0.000 0.814 173 E CB -0.113 29.622 29.700 0.059 0.000 0.752 173 E HN 0.535 nan 8.360 nan 0.000 0.466 174 Y N 1.123 121.348 120.300 -0.125 0.000 2.089 174 Y HA -0.182 4.379 4.550 0.017 0.000 0.282 174 Y C 2.345 178.138 175.900 -0.179 0.000 1.139 174 Y CA 1.667 59.680 58.100 -0.146 0.000 1.123 174 Y CB 0.034 38.382 38.460 -0.186 0.000 0.980 174 Y HN -0.055 nan 8.280 nan 0.000 0.493 175 R N 1.011 121.356 120.500 -0.259 0.000 2.159 175 R HA -0.165 4.186 4.340 0.017 0.000 0.237 175 R C 1.872 178.046 176.300 -0.210 0.000 1.131 175 R CA 1.449 57.373 56.100 -0.294 0.000 0.982 175 R CB -0.696 29.437 30.300 -0.279 0.000 0.868 175 R HN 0.620 nan 8.270 nan 0.000 0.453 176 E N 0.303 120.402 120.200 -0.168 0.000 2.209 176 E HA -0.158 4.202 4.350 0.017 0.000 0.196 176 E C 1.071 177.604 176.600 -0.112 0.000 0.993 176 E CA 0.974 57.298 56.400 -0.128 0.000 0.819 176 E CB -0.002 29.642 29.700 -0.092 0.000 0.745 176 E HN 0.242 nan 8.360 nan 0.000 0.477 177 R N 0.979 121.389 120.500 -0.150 0.000 2.515 177 R HA 0.078 4.428 4.340 0.017 0.000 0.294 177 R C -0.431 175.761 176.300 -0.180 0.000 1.021 177 R CA -0.205 55.814 56.100 -0.136 0.000 1.081 177 R CB 0.195 30.422 30.300 -0.122 0.000 1.263 177 R HN 0.013 nan 8.270 nan 0.000 0.557 178 D N 0.482 120.764 120.400 -0.196 0.000 2.434 178 D HA -0.066 4.584 4.640 0.017 0.000 0.252 178 D C 1.613 177.877 176.300 -0.060 0.000 1.185 178 D CA -0.034 53.862 54.000 -0.173 0.000 0.886 178 D CB 1.256 41.979 40.800 -0.130 0.000 1.148 178 D HN 0.004 nan 8.370 nan 0.000 0.483 179 V N 2.573 122.475 119.914 -0.020 0.000 2.594 179 V HA -0.010 4.120 4.120 0.017 0.000 0.253 179 V C 1.989 178.171 176.094 0.146 0.000 1.069 179 V CA 1.696 64.038 62.300 0.070 0.000 1.082 179 V CB -1.127 30.759 31.823 0.104 0.000 0.680 179 V HN 0.596 nan 8.190 nan 0.000 0.469 180 G N 0.716 109.628 108.800 0.185 0.000 2.433 180 G HA2 -0.193 3.777 3.960 0.017 0.000 0.216 180 G HA3 -0.193 3.777 3.960 0.017 0.000 0.216 180 G C 1.592 176.468 174.900 -0.039 0.000 1.186 180 G CA 0.926 46.095 45.100 0.114 0.000 0.779 180 G HN 0.470 nan 8.290 nan 0.000 0.543 181 K N 0.892 121.293 120.400 0.002 0.000 2.097 181 K HA -0.046 4.284 4.320 0.017 0.000 0.206 181 K C 2.229 178.838 176.600 0.015 0.000 1.049 181 K CA 1.055 57.347 56.287 0.008 0.000 0.933 181 K CB -0.468 32.042 32.500 0.017 0.000 0.717 181 K HN 0.492 nan 8.250 nan 0.000 0.442 182 E N 0.598 120.806 120.200 0.012 0.000 2.110 182 E HA -0.162 4.198 4.350 0.017 0.000 0.193 182 E C 1.906 178.510 176.600 0.006 0.000 0.988 182 E CA 0.610 57.023 56.400 0.022 0.000 0.804 182 E CB -0.115 29.595 29.700 0.017 0.000 0.745 182 E HN 0.055 nan 8.360 nan 0.000 0.458 183 L N 0.865 122.065 121.223 -0.038 0.000 2.056 183 L HA -0.146 4.204 4.340 0.017 0.000 0.207 183 L C 1.943 178.769 176.870 -0.074 0.000 1.078 183 L CA 1.548 56.327 54.840 -0.103 0.000 0.749 183 L CB -0.327 41.558 42.059 -0.290 0.000 0.901 183 L HN 0.102 nan 8.230 nan 0.000 0.433 184 L N -0.492 120.707 121.223 -0.040 0.000 2.093 184 L HA -0.140 4.210 4.340 0.017 0.000 0.208 184 L C 2.678 179.659 176.870 0.185 0.000 1.085 184 L CA 1.112 56.023 54.840 0.119 0.000 0.755 184 L CB -1.011 41.102 42.059 0.090 0.000 0.904 184 L HN 0.384 nan 8.230 nan 0.000 0.435 185 A N 0.050 122.950 122.820 0.133 0.000 1.930 185 A HA -0.094 4.236 4.320 0.017 0.000 0.217 185 A C 2.527 180.215 177.584 0.175 0.000 1.175 185 A CA 1.589 53.738 52.037 0.186 0.000 0.627 185 A CB -0.574 18.562 19.000 0.227 0.000 0.815 185 A HN 0.383 nan 8.150 nan 0.000 0.443 186 A N -0.594 122.275 122.820 0.080 0.000 1.898 186 A HA 0.036 4.366 4.320 0.017 0.000 0.216 186 A C 2.084 179.658 177.584 -0.017 0.000 1.181 186 A CA 1.603 53.660 52.037 0.032 0.000 0.620 186 A CB -0.564 18.430 19.000 -0.009 0.000 0.819 186 A HN 0.627 nan 8.150 nan 0.000 0.442 187 L N -0.625 120.543 121.223 -0.091 0.000 2.141 187 L HA -0.078 4.273 4.340 0.017 0.000 0.209 187 L C 2.396 179.010 176.870 -0.426 0.000 1.094 187 L CA 2.292 56.998 54.840 -0.224 0.000 0.763 187 L CB -0.489 41.417 42.059 -0.255 0.000 0.908 187 L HN 0.541 nan 8.230 nan 0.000 0.437 188 M N -1.181 118.158 119.600 -0.435 0.000 2.117 188 M HA -0.222 4.268 4.480 0.017 0.000 0.262 188 M C 2.347 178.569 176.300 -0.131 0.000 1.065 188 M CA 1.592 56.625 55.300 -0.446 0.000 1.114 188 M CB -0.146 32.452 32.600 -0.004 0.000 1.361 188 M HN 0.213 nan 8.290 nan 0.000 0.408 189 R N -0.695 119.818 120.500 0.021 0.000 2.081 189 R HA -0.163 4.187 4.340 0.017 0.000 0.235 189 R C 2.106 178.407 176.300 0.002 0.000 1.131 189 R CA 1.824 57.961 56.100 0.060 0.000 0.960 189 R CB -0.651 29.691 30.300 0.071 0.000 0.856 189 R HN 0.441 nan 8.270 nan 0.000 0.436 190 F N 1.471 121.337 119.950 -0.140 0.000 2.186 190 F HA -0.138 4.397 4.527 0.014 0.000 0.299 190 F C 2.060 177.766 175.800 -0.156 0.000 1.090 190 F CA 1.396 59.304 58.000 -0.153 0.000 1.307 190 F CB -0.039 38.843 39.000 -0.197 0.000 1.019 190 F HN -0.153 nan 8.300 nan 0.000 0.489 191 S N 0.261 115.861 115.700 -0.168 0.000 2.428 191 S HA -0.098 4.382 4.470 0.017 0.000 0.230 191 S C 1.700 176.190 174.600 -0.182 0.000 1.014 191 S CA 1.358 59.424 58.200 -0.223 0.000 0.957 191 S CB -0.272 62.776 63.200 -0.253 0.000 0.784 191 S HN 0.427 nan 8.310 nan 0.000 0.499 192 M N 0.378 119.897 119.600 -0.134 0.000 2.383 192 M HA 0.243 4.733 4.480 0.017 0.000 0.247 192 M C 1.217 177.467 176.300 -0.082 0.000 1.117 192 M CA 0.066 55.328 55.300 -0.064 0.000 0.995 192 M CB 0.417 33.017 32.600 -0.001 0.000 1.480 192 M HN 0.377 nan 8.290 nan 0.000 0.485 193 G N 1.990 110.694 108.800 -0.161 0.000 2.225 193 G HA2 -0.250 3.720 3.960 0.017 0.000 0.267 193 G HA3 -0.250 3.720 3.960 0.017 0.000 0.267 193 G C -0.084 174.768 174.900 -0.079 0.000 1.024 193 G CA -0.056 44.956 45.100 -0.148 0.000 0.784 193 G HN 0.467 nan 8.290 nan 0.000 0.507 194 L N 0.299 121.493 121.223 -0.049 0.000 2.312 194 L HA 0.297 4.647 4.340 0.017 0.000 0.287 194 L C 0.724 177.572 176.870 -0.037 0.000 1.091 194 L CA -0.245 54.583 54.840 -0.020 0.000 0.846 194 L CB 0.665 42.741 42.059 0.029 0.000 1.219 194 L HN 0.079 nan 8.230 nan 0.000 0.439 195 K N 4.247 124.622 120.400 -0.042 0.000 2.284 195 K HA 0.425 4.755 4.320 0.017 0.000 0.287 195 K C -0.951 175.616 176.600 -0.055 0.000 1.081 195 K CA -0.594 55.666 56.287 -0.045 0.000 0.910 195 K CB 0.972 33.448 32.500 -0.039 0.000 1.088 195 K HN 0.272 nan 8.250 nan 0.000 0.478 196 L N 2.783 123.960 121.223 -0.078 0.000 2.287 196 L HA 0.191 4.541 4.340 0.017 0.000 0.287 196 L C 0.576 177.396 176.870 -0.084 0.000 1.022 196 L CA -0.145 54.635 54.840 -0.100 0.000 0.814 196 L CB 1.395 43.346 42.059 -0.180 0.000 1.217 196 L HN 0.649 nan 8.230 nan 0.000 0.420 197 S N 3.662 119.323 115.700 -0.066 0.000 2.592 197 S HA 0.224 4.704 4.470 0.017 0.000 0.256 197 S C -1.774 172.791 174.600 -0.058 0.000 1.369 197 S CA -0.598 57.570 58.200 -0.052 0.000 0.984 197 S CB 0.188 63.364 63.200 -0.040 0.000 0.919 197 S HN 0.542 nan 8.310 nan 0.000 0.576 198 P HA 0.038 nan 4.420 nan 0.000 0.221 198 P C 1.597 178.872 177.300 -0.041 0.000 1.150 198 P CA 0.923 63.997 63.100 -0.044 0.000 0.800 198 P CB -0.021 31.660 31.700 -0.033 0.000 0.787 199 S N -0.623 115.055 115.700 -0.037 0.000 2.395 199 S HA -0.095 4.385 4.470 0.017 0.000 0.225 199 S C 1.756 176.334 174.600 -0.037 0.000 1.027 199 S CA 0.891 59.072 58.200 -0.031 0.000 0.965 199 S CB -0.597 62.589 63.200 -0.024 0.000 0.812 199 S HN 0.122 nan 8.310 nan 0.000 0.482 200 E N 0.845 121.015 120.200 -0.049 0.000 2.077 200 E HA -0.082 4.278 4.350 0.017 0.000 0.193 200 E C 2.044 178.595 176.600 -0.082 0.000 0.989 200 E CA 1.125 57.489 56.400 -0.060 0.000 0.800 200 E CB -0.258 29.398 29.700 -0.073 0.000 0.746 200 E HN 0.465 nan 8.360 nan 0.000 0.452 201 L N 1.006 122.168 121.223 -0.103 0.000 2.131 201 L HA -0.215 4.136 4.340 0.017 0.000 0.210 201 L C 2.480 179.312 176.870 -0.062 0.000 1.092 201 L CA 1.119 55.887 54.840 -0.120 0.000 0.759 201 L CB -0.273 41.714 42.059 -0.120 0.000 0.903 201 L HN 0.170 nan 8.230 nan 0.000 0.435 202 Q N -0.307 119.469 119.800 -0.041 0.000 2.230 202 Q HA -0.134 4.216 4.340 0.017 0.000 0.202 202 Q C 2.140 178.135 176.000 -0.008 0.000 0.963 202 Q CA 0.838 56.629 55.803 -0.020 0.000 0.866 202 Q CB -0.020 28.708 28.738 -0.017 0.000 0.931 202 Q HN 0.531 nan 8.270 nan 0.000 0.452 203 R N 0.101 120.594 120.500 -0.011 0.000 2.189 203 R HA -0.017 4.333 4.340 0.017 0.000 0.218 203 R C 1.808 178.118 176.300 0.017 0.000 1.074 203 R CA 0.678 56.779 56.100 0.001 0.000 0.991 203 R CB 0.001 30.300 30.300 -0.002 0.000 0.883 203 R HN 0.014 nan 8.270 nan 0.000 0.457 204 V N 0.959 120.885 119.914 0.021 0.000 3.444 204 V HA 0.080 4.211 4.120 0.017 0.000 0.308 204 V C 1.484 177.625 176.094 0.078 0.000 1.371 204 V CA 0.189 62.530 62.300 0.070 0.000 1.141 204 V CB -0.322 31.571 31.823 0.117 0.000 1.037 204 V HN 0.178 nan 8.190 nan 0.000 0.433 205 R N 0.150 120.676 120.500 0.042 0.000 2.083 205 R HA -0.174 4.176 4.340 0.017 0.000 0.237 205 R C 2.063 178.388 176.300 0.042 0.000 1.137 205 R CA 2.243 58.365 56.100 0.038 0.000 0.951 205 R CB -0.170 30.141 30.300 0.019 0.000 0.851 205 R HN 0.626 nan 8.270 nan 0.000 0.434 206 E N 0.479 120.703 120.200 0.040 0.000 2.077 206 E HA -0.180 4.180 4.350 0.017 0.000 0.193 206 E C 2.095 178.727 176.600 0.053 0.000 0.989 206 E CA 1.134 57.557 56.400 0.038 0.000 0.800 206 E CB -0.155 29.568 29.700 0.039 0.000 0.746 206 E HN 0.362 nan 8.360 nan 0.000 0.452 207 I N 1.526 122.141 120.570 0.076 0.000 2.226 207 I HA -0.255 3.925 4.170 0.017 0.000 0.245 207 I C 2.002 178.197 176.117 0.130 0.000 1.100 207 I CA 1.004 62.374 61.300 0.118 0.000 1.374 207 I CB -0.252 37.819 38.000 0.117 0.000 1.057 207 I HN 0.004 nan 8.210 nan 0.000 0.413 208 D N 1.040 121.516 120.400 0.126 0.000 2.104 208 D HA -0.155 4.495 4.640 0.017 0.000 0.194 208 D C 2.254 178.578 176.300 0.039 0.000 0.994 208 D CA 1.662 55.729 54.000 0.112 0.000 0.830 208 D CB -0.127 40.751 40.800 0.129 0.000 0.959 208 D HN 0.338 nan 8.370 nan 0.000 0.452 209 A N 0.656 123.484 122.820 0.013 0.000 1.902 209 A HA -0.227 4.103 4.320 0.017 0.000 0.217 209 A C 2.049 179.567 177.584 -0.109 0.000 1.181 209 A CA 1.926 53.937 52.037 -0.043 0.000 0.623 209 A CB -0.810 18.169 19.000 -0.035 0.000 0.818 209 A HN 0.244 nan 8.150 nan 0.000 0.443 210 N N -0.433 118.219 118.700 -0.080 0.000 2.069 210 N HA -0.191 4.559 4.740 0.017 0.000 0.191 210 N C 1.762 177.179 175.510 -0.155 0.000 1.031 210 N CA 1.888 54.842 53.050 -0.159 0.000 0.852 210 N CB -0.744 37.754 38.487 0.019 0.000 1.018 210 N HN 0.488 nan 8.380 nan 0.000 0.423 211 C N -0.507 118.778 119.300 -0.025 0.000 2.429 211 C HA -0.006 4.464 4.460 0.017 0.000 0.277 211 C C 2.815 177.802 174.990 -0.005 0.000 1.262 211 C CA 1.341 60.354 59.018 -0.008 0.000 1.733 211 C CB -1.543 26.191 27.740 -0.011 0.000 2.010 211 C HN 0.488 nan 8.230 nan 0.000 0.483 212 S N 0.423 116.098 115.700 -0.041 0.000 2.365 212 S HA -0.200 4.280 4.470 0.017 0.000 0.225 212 S C 1.861 176.412 174.600 -0.082 0.000 1.039 212 S CA 1.769 59.942 58.200 -0.044 0.000 1.033 212 S CB -0.314 62.844 63.200 -0.069 0.000 0.887 212 S HN 0.703 nan 8.310 nan 0.000 0.447 213 K N 0.201 120.457 120.400 -0.240 0.000 2.057 213 K HA -0.159 4.171 4.320 0.017 0.000 0.207 213 K C 2.163 178.630 176.600 -0.220 0.000 1.049 213 K CA 1.248 57.300 56.287 -0.391 0.000 0.931 213 K CB -0.431 31.493 32.500 -0.961 0.000 0.714 213 K HN 0.451 nan 8.250 nan 0.000 0.440 214 H N 1.694 120.636 119.070 -0.214 0.000 2.290 214 H HA -0.092 4.474 4.556 0.017 0.000 0.298 214 H C 2.100 177.526 175.328 0.162 0.000 1.087 214 H CA 1.657 57.790 56.048 0.143 0.000 1.291 214 H CB -0.170 29.700 29.762 0.180 0.000 1.369 214 H HN 0.080 nan 8.280 nan 0.000 0.492 215 L N -0.011 121.405 121.223 0.321 0.000 2.012 215 L HA -0.179 4.171 4.340 0.017 0.000 0.210 215 L C 2.913 179.923 176.870 0.234 0.000 1.073 215 L CA 1.435 56.450 54.840 0.292 0.000 0.748 215 L CB -0.501 41.696 42.059 0.229 0.000 0.891 215 L HN 0.168 nan 8.230 nan 0.000 0.431 216 S N -0.497 115.303 115.700 0.167 0.000 2.356 216 S HA -0.135 4.345 4.470 0.017 0.000 0.223 216 S C 2.059 176.775 174.600 0.194 0.000 1.032 216 S CA 1.257 59.562 58.200 0.174 0.000 1.005 216 S CB -0.283 62.981 63.200 0.106 0.000 0.867 216 S HN 0.158 nan 8.310 nan 0.000 0.449 217 V N 1.593 121.613 119.914 0.176 0.000 2.295 217 V HA -0.131 3.999 4.120 0.017 0.000 0.246 217 V C 2.335 178.443 176.094 0.022 0.000 1.049 217 V CA 1.377 63.769 62.300 0.152 0.000 1.024 217 V CB -0.780 31.204 31.823 0.268 0.000 0.648 217 V HN 0.329 nan 8.190 nan 0.000 0.447 218 V N 0.778 120.698 119.914 0.010 0.000 2.392 218 V HA -0.249 3.881 4.120 0.017 0.000 0.249 218 V C 2.340 178.539 176.094 0.175 0.000 1.059 218 V CA 2.093 64.390 62.300 -0.006 0.000 1.051 218 V CB -0.871 31.013 31.823 0.101 0.000 0.658 218 V HN 0.577 nan 8.190 nan 0.000 0.455 219 N N 0.238 119.093 118.700 0.258 0.000 2.142 219 N HA -0.146 4.604 4.740 0.017 0.000 0.186 219 N C 1.553 177.116 175.510 0.088 0.000 1.023 219 N CA 1.539 54.795 53.050 0.343 0.000 0.852 219 N CB -0.463 38.284 38.487 0.434 0.000 0.998 219 N HN 0.461 nan 8.380 nan 0.000 0.424 220 D N 0.989 121.427 120.400 0.063 0.000 2.123 220 D HA -0.065 4.585 4.640 0.017 0.000 0.196 220 D C 2.113 178.345 176.300 -0.114 0.000 0.992 220 D CA 0.486 54.478 54.000 -0.013 0.000 0.833 220 D CB -0.316 40.499 40.800 0.025 0.000 0.954 220 D HN 0.266 nan 8.370 nan 0.000 0.455 221 I N -0.264 120.188 120.570 -0.197 0.000 2.151 221 I HA -0.320 3.860 4.170 0.017 0.000 0.243 221 I C 1.906 177.763 176.117 -0.433 0.000 1.080 221 I CA 1.329 62.392 61.300 -0.396 0.000 1.339 221 I CB -0.247 37.346 38.000 -0.679 0.000 1.039 221 I HN 0.071 nan 8.210 nan 0.000 0.409 222 Y N -0.070 120.146 120.300 -0.139 0.000 2.517 222 Y HA -0.074 4.487 4.550 0.017 0.000 0.281 222 Y C 2.697 178.396 175.900 -0.335 0.000 1.125 222 Y CA 0.837 58.869 58.100 -0.113 0.000 1.283 222 Y CB -0.080 38.412 38.460 0.053 0.000 1.042 222 Y HN 0.192 nan 8.280 nan 0.000 0.547 223 S N -1.621 113.759 115.700 -0.534 0.000 2.548 223 S HA -0.120 4.360 4.470 0.017 0.000 0.215 223 S C 1.698 176.107 174.600 -0.318 0.000 0.976 223 S CA -0.169 57.560 58.200 -0.785 0.000 0.908 223 S CB -0.749 61.795 63.200 -1.092 0.000 0.781 223 S HN 0.481 nan 8.310 nan 0.000 0.519 224 Y N 3.151 123.281 120.300 -0.285 0.000 2.081 224 Y HA -0.237 4.323 4.550 0.017 0.000 0.280 224 Y C 1.994 177.786 175.900 -0.180 0.000 1.163 224 Y CA 2.434 60.407 58.100 -0.212 0.000 1.135 224 Y CB -0.665 37.683 38.460 -0.187 0.000 0.970 224 Y HN 0.291 nan 8.280 nan 0.000 0.498 225 E N 0.160 120.258 120.200 -0.169 0.000 2.085 225 E HA -0.236 4.124 4.350 0.017 0.000 0.194 225 E C 2.070 178.512 176.600 -0.264 0.000 0.994 225 E CA 1.671 57.945 56.400 -0.211 0.000 0.801 225 E CB -0.308 29.372 29.700 -0.034 0.000 0.743 225 E HN 0.248 nan 8.360 nan 0.000 0.453 226 K N 1.346 121.614 120.400 -0.219 0.000 2.097 226 K HA -0.135 4.195 4.320 0.017 0.000 0.206 226 K C 1.590 177.873 176.600 -0.528 0.000 1.049 226 K CA 1.412 57.571 56.287 -0.214 0.000 0.933 226 K CB -0.016 32.431 32.500 -0.089 0.000 0.717 226 K HN 0.170 nan 8.250 nan 0.000 0.442 227 E N -0.224 119.626 120.200 -0.584 0.000 2.274 227 E HA -0.067 4.293 4.350 0.017 0.000 0.194 227 E C -0.001 176.148 176.600 -0.751 0.000 0.996 227 E CA 0.282 56.227 56.400 -0.758 0.000 0.840 227 E CB 0.020 29.450 29.700 -0.449 0.000 0.772 227 E HN 0.241 nan 8.360 nan 0.000 0.491 228 L N 2.333 123.201 121.223 -0.592 0.000 2.399 228 L HA 0.093 4.443 4.340 0.017 0.000 0.257 228 L C 0.070 176.870 176.870 -0.116 0.000 1.236 228 L CA 0.020 54.645 54.840 -0.358 0.000 1.144 228 L CB -0.292 41.524 42.059 -0.404 0.000 1.379 228 L HN 0.279 nan 8.230 nan 0.000 0.414 229 Y N -1.213 119.031 120.300 -0.093 0.000 2.809 229 Y HA 0.325 4.885 4.550 0.017 0.000 0.251 229 Y C 0.420 176.299 175.900 -0.034 0.000 1.136 229 Y CA -0.925 57.143 58.100 -0.053 0.000 1.185 229 Y CB 0.004 38.441 38.460 -0.038 0.000 1.260 229 Y HN 0.113 nan 8.280 nan 0.000 0.576 242 C N 1.840 121.168 119.300 0.046 0.000 2.357 242 C HA 0.822 5.293 4.460 0.017 0.000 0.300 242 C C -0.112 174.922 174.990 0.074 0.000 1.074 242 C CA 0.451 59.515 59.018 0.076 0.000 1.566 242 C CB -1.390 26.439 27.740 0.149 0.000 1.791 242 C HN 0.566 nan 8.230 nan 0.000 0.415 243 T N 1.649 116.123 114.554 -0.135 0.000 2.923 243 T HA 0.348 4.708 4.350 0.017 0.000 0.311 243 T C 1.081 175.432 174.700 -0.582 0.000 1.183 243 T CA 0.328 62.271 62.100 -0.261 0.000 1.020 243 T CB 1.544 70.398 68.868 -0.024 0.000 1.165 243 T HN 0.753 nan 8.240 nan 0.000 0.482 244 S N 2.582 117.836 115.700 -0.743 0.000 2.400 244 S HA -0.110 4.370 4.470 0.017 0.000 0.232 244 S C 1.979 176.404 174.600 -0.293 0.000 1.025 244 S CA 1.635 59.517 58.200 -0.531 0.000 0.993 244 S CB -0.855 62.257 63.200 -0.147 0.000 0.808 244 S HN 0.580 nan 8.310 nan 0.000 0.478 245 V N 2.216 121.975 119.914 -0.258 0.000 2.261 245 V HA -0.238 3.892 4.120 0.017 0.000 0.246 245 V C 2.973 178.886 176.094 -0.301 0.000 1.047 245 V CA 2.318 64.422 62.300 -0.327 0.000 1.015 245 V CB -1.117 30.412 31.823 -0.490 0.000 0.642 245 V HN 0.573 nan 8.190 nan 0.000 0.446 246 Q N 0.156 119.844 119.800 -0.187 0.000 2.020 246 Q HA -0.188 4.162 4.340 0.017 0.000 0.202 246 Q C 2.021 177.951 176.000 -0.118 0.000 0.982 246 Q CA 2.256 58.006 55.803 -0.089 0.000 0.838 246 Q CB -0.398 28.340 28.738 -0.000 0.000 0.899 246 Q HN 0.639 nan 8.270 nan 0.000 0.423 247 I N 0.003 120.474 120.570 -0.164 0.000 2.163 247 I HA -0.262 3.918 4.170 0.017 0.000 0.243 247 I C 2.176 178.231 176.117 -0.103 0.000 1.085 247 I CA 0.893 62.113 61.300 -0.134 0.000 1.347 247 I CB -0.368 37.521 38.000 -0.185 0.000 1.044 247 I HN 0.331 nan 8.210 nan 0.000 0.408 248 L N 1.075 122.223 121.223 -0.124 0.000 2.056 248 L HA -0.071 4.279 4.340 0.017 0.000 0.207 248 L C 2.526 179.337 176.870 -0.098 0.000 1.078 248 L CA 2.008 56.789 54.840 -0.097 0.000 0.749 248 L CB -0.848 41.149 42.059 -0.104 0.000 0.901 248 L HN 0.177 nan 8.230 nan 0.000 0.433 249 A N -0.390 122.354 122.820 -0.126 0.000 1.940 249 A HA -0.256 4.074 4.320 0.017 0.000 0.219 249 A C 2.126 179.666 177.584 -0.073 0.000 1.176 249 A CA 1.822 53.792 52.037 -0.112 0.000 0.631 249 A CB -0.597 18.317 19.000 -0.143 0.000 0.814 249 A HN 0.764 nan 8.150 nan 0.000 0.446 250 Q N -1.096 118.666 119.800 -0.063 0.000 2.354 250 Q HA 0.028 4.378 4.340 0.017 0.000 0.203 250 Q C 1.429 177.409 176.000 -0.034 0.000 0.933 250 Q CA 0.937 56.715 55.803 -0.041 0.000 0.901 250 Q CB -0.215 28.505 28.738 -0.031 0.000 1.007 250 Q HN 0.713 nan 8.270 nan 0.000 0.495 251 E N 1.263 121.440 120.200 -0.037 0.000 2.112 251 E HA -0.045 4.315 4.350 0.017 0.000 0.190 251 E C 1.679 178.263 176.600 -0.026 0.000 0.979 251 E CA 0.994 57.379 56.400 -0.026 0.000 0.814 251 E CB 0.103 29.790 29.700 -0.021 0.000 0.762 251 E HN 0.483 nan 8.360 nan 0.000 0.460 252 A N 1.114 123.912 122.820 -0.036 0.000 2.195 252 A HA -0.031 4.299 4.320 0.017 0.000 0.210 252 A C 0.426 177.989 177.584 -0.034 0.000 1.165 252 A CA 0.461 52.477 52.037 -0.035 0.000 0.806 252 A CB 0.230 19.203 19.000 -0.044 0.000 0.847 252 A HN 0.198 nan 8.150 nan 0.000 0.482 253 D N -0.890 119.488 120.400 -0.036 0.000 2.760 253 D HA -0.121 4.529 4.640 0.017 0.000 0.244 253 D C -0.061 176.217 176.300 -0.036 0.000 1.123 253 D CA 0.998 54.979 54.000 -0.032 0.000 0.719 253 D CB -1.751 39.035 40.800 -0.023 0.000 1.045 253 D HN 0.995 nan 8.370 nan 0.000 0.426 254 V N -2.610 117.276 119.914 -0.047 0.000 3.156 254 V HA 0.892 5.022 4.120 0.017 0.000 0.311 254 V C 0.945 177.002 176.094 -0.062 0.000 1.208 254 V CA -0.178 62.092 62.300 -0.051 0.000 1.063 254 V CB 1.439 33.227 31.823 -0.058 0.000 1.098 254 V HN 0.371 nan 8.190 nan 0.000 0.452 255 T N -1.688 112.828 114.554 -0.064 0.000 2.849 255 T HA 0.622 4.982 4.350 0.017 0.000 0.284 255 T C 1.337 175.959 174.700 -0.129 0.000 1.004 255 T CA 0.229 62.285 62.100 -0.073 0.000 1.021 255 T CB 1.195 70.032 68.868 -0.052 0.000 1.013 255 T HN 1.649 nan 8.240 nan 0.000 0.527 256 A N 1.079 123.796 122.820 -0.171 0.000 1.883 256 A HA -0.120 4.210 4.320 0.017 0.000 0.217 256 A C 2.146 179.548 177.584 -0.304 0.000 1.186 256 A CA 1.998 53.817 52.037 -0.364 0.000 0.624 256 A CB -1.179 17.484 19.000 -0.562 0.000 0.822 256 A HN 0.952 nan 8.150 nan 0.000 0.444 257 E N 0.363 120.456 120.200 -0.178 0.000 2.085 257 E HA -0.097 4.263 4.350 0.017 0.000 0.194 257 E C 2.152 178.681 176.600 -0.118 0.000 0.994 257 E CA 1.495 57.817 56.400 -0.129 0.000 0.801 257 E CB -0.563 29.096 29.700 -0.068 0.000 0.743 257 E HN 0.610 nan 8.360 nan 0.000 0.453 258 A N 1.071 123.827 122.820 -0.106 0.000 1.898 258 A HA -0.011 4.319 4.320 0.017 0.000 0.216 258 A C 2.395 179.915 177.584 -0.107 0.000 1.181 258 A CA 1.720 53.705 52.037 -0.088 0.000 0.620 258 A CB -0.868 18.088 19.000 -0.073 0.000 0.819 258 A HN 0.289 nan 8.150 nan 0.000 0.442 259 A N -0.030 122.702 122.820 -0.147 0.000 1.908 259 A HA -0.191 4.139 4.320 0.017 0.000 0.218 259 A C 2.102 179.583 177.584 -0.172 0.000 1.181 259 A CA 1.909 53.848 52.037 -0.163 0.000 0.627 259 A CB -0.463 18.408 19.000 -0.215 0.000 0.818 259 A HN 0.548 nan 8.150 nan 0.000 0.445 260 K N -0.635 119.641 120.400 -0.207 0.000 2.032 260 K HA -0.153 4.177 4.320 0.017 0.000 0.209 260 K C 2.323 178.869 176.600 -0.091 0.000 1.048 260 K CA 1.610 57.773 56.287 -0.206 0.000 0.927 260 K CB -0.222 32.141 32.500 -0.229 0.000 0.712 260 K HN 0.401 nan 8.250 nan 0.000 0.441 261 R N 0.417 120.889 120.500 -0.047 0.000 2.096 261 R HA -0.111 4.239 4.340 0.017 0.000 0.235 261 R C 2.295 178.598 176.300 0.005 0.000 1.127 261 R CA 1.347 57.456 56.100 0.015 0.000 0.968 261 R CB -0.400 29.889 30.300 -0.019 0.000 0.861 261 R HN 0.051 nan 8.270 nan 0.000 0.440 262 V N 1.378 121.264 119.914 -0.048 0.000 2.379 262 V HA -0.180 3.950 4.120 0.017 0.000 0.245 262 V C 2.299 178.343 176.094 -0.084 0.000 1.044 262 V CA 1.437 63.697 62.300 -0.065 0.000 1.036 262 V CB -0.394 31.381 31.823 -0.080 0.000 0.664 262 V HN 0.260 nan 8.190 nan 0.000 0.453 263 L N -1.329 119.833 121.223 -0.101 0.000 2.131 263 L HA -0.155 4.195 4.340 0.017 0.000 0.210 263 L C 2.336 179.136 176.870 -0.116 0.000 1.092 263 L CA 1.681 56.438 54.840 -0.138 0.000 0.759 263 L CB -0.508 41.459 42.059 -0.152 0.000 0.903 263 L HN 0.268 nan 8.230 nan 0.000 0.435 264 F N -0.504 119.356 119.950 -0.150 0.000 2.186 264 F HA -0.226 4.311 4.527 0.017 0.000 0.299 264 F C 2.303 178.014 175.800 -0.149 0.000 1.090 264 F CA 0.720 58.642 58.000 -0.130 0.000 1.307 264 F CB 0.211 39.150 39.000 -0.102 0.000 1.019 264 F HN -0.204 nan 8.300 nan 0.000 0.489 265 V N 0.043 119.992 119.914 0.058 0.000 2.427 265 V HA -0.351 3.779 4.120 0.017 0.000 0.248 265 V C 2.203 178.200 176.094 -0.162 0.000 1.051 265 V CA 1.847 64.115 62.300 -0.053 0.000 1.048 265 V CB -0.441 31.338 31.823 -0.073 0.000 0.666 265 V HN 0.400 nan 8.190 nan 0.000 0.456 266 M N -0.747 118.689 119.600 -0.274 0.000 2.108 266 M HA -0.241 4.249 4.480 0.017 0.000 0.261 266 M C 2.261 178.094 176.300 -0.778 0.000 1.066 266 M CA 2.104 57.046 55.300 -0.597 0.000 1.107 266 M CB -0.391 31.786 32.600 -0.705 0.000 1.356 266 M HN 0.456 nan 8.290 nan 0.000 0.406 267 C N 0.299 119.360 119.300 -0.398 0.000 2.413 267 C HA -0.115 4.355 4.460 0.017 0.000 0.276 267 C C 2.660 177.726 174.990 0.127 0.000 1.248 267 C CA 0.729 59.720 59.018 -0.045 0.000 1.742 267 C CB -1.270 26.422 27.740 -0.080 0.000 2.017 267 C HN 0.532 nan 8.230 nan 0.000 0.481 268 R N 0.921 121.434 120.500 0.022 0.000 2.115 268 R HA -0.045 4.305 4.340 0.017 0.000 0.230 268 R C 1.908 178.182 176.300 -0.043 0.000 1.111 268 R CA 0.943 57.039 56.100 -0.007 0.000 0.976 268 R CB -0.720 29.549 30.300 -0.053 0.000 0.870 268 R HN 0.585 nan 8.270 nan 0.000 0.445 269 E N -0.630 119.493 120.200 -0.127 0.000 2.150 269 E HA -0.147 4.213 4.350 0.017 0.000 0.193 269 E C 1.771 178.387 176.600 0.027 0.000 0.985 269 E CA 0.589 56.917 56.400 -0.120 0.000 0.814 269 E CB -0.094 29.457 29.700 -0.248 0.000 0.752 269 E HN 0.372 nan 8.360 nan 0.000 0.466 270 W N 1.253 122.614 121.300 0.102 0.000 2.584 270 W HA 0.019 4.689 4.660 0.017 0.000 0.264 270 W C 1.774 178.376 176.519 0.138 0.000 1.264 270 W CA 0.267 57.701 57.345 0.148 0.000 1.306 270 W CB -0.407 29.184 29.460 0.220 0.000 1.110 270 W HN 0.240 nan 8.180 nan 0.000 0.606 271 E N 0.116 120.456 120.200 0.235 0.000 2.072 271 E HA -0.183 4.177 4.350 0.017 0.000 0.190 271 E C 2.124 178.758 176.600 0.057 0.000 0.982 271 E CA 0.973 57.342 56.400 -0.052 0.000 0.803 271 E CB -0.467 28.887 29.700 -0.576 0.000 0.755 271 E HN 0.029 nan 8.360 nan 0.000 0.453 272 L N 1.434 122.681 121.223 0.040 0.000 2.017 272 L HA -0.159 4.191 4.340 0.017 0.000 0.208 272 L C 2.362 179.310 176.870 0.130 0.000 1.073 272 L CA 1.759 56.637 54.840 0.063 0.000 0.745 272 L CB -0.312 41.762 42.059 0.025 0.000 0.894 272 L HN -0.088 nan 8.230 nan 0.000 0.432 273 R N -1.720 118.886 120.500 0.176 0.000 2.105 273 R HA -0.270 4.080 4.340 0.017 0.000 0.239 273 R C 2.437 178.850 176.300 0.189 0.000 1.135 273 R CA 1.770 57.983 56.100 0.187 0.000 0.967 273 R CB -0.474 29.985 30.300 0.264 0.000 0.861 273 R HN 0.666 nan 8.270 nan 0.000 0.442 274 H N 0.228 119.398 119.070 0.167 0.000 2.293 274 H HA -0.103 4.463 4.556 0.017 0.000 0.300 274 H C 1.975 177.385 175.328 0.136 0.000 1.082 274 H CA 2.389 58.531 56.048 0.156 0.000 1.308 274 H CB -0.031 29.862 29.762 0.220 0.000 1.375 274 H HN 0.324 nan 8.280 nan 0.000 0.495 275 Q N -0.107 119.800 119.800 0.178 0.000 2.084 275 Q HA -0.126 4.224 4.340 0.017 0.000 0.202 275 Q C 2.570 178.581 176.000 0.018 0.000 0.978 275 Q CA 1.643 57.504 55.803 0.097 0.000 0.844 275 Q CB -0.026 28.819 28.738 0.177 0.000 0.898 275 Q HN 0.500 nan 8.270 nan 0.000 0.426 276 L N 0.139 121.387 121.223 0.041 0.000 2.056 276 L HA -0.190 4.160 4.340 0.017 0.000 0.207 276 L C 2.290 179.162 176.870 0.002 0.000 1.078 276 L CA 0.895 55.751 54.840 0.028 0.000 0.749 276 L CB -0.380 41.707 42.059 0.046 0.000 0.901 276 L HN 0.265 nan 8.230 nan 0.000 0.433 277 L N -0.946 120.270 121.223 -0.011 0.000 2.131 277 L HA -0.189 4.161 4.340 0.017 0.000 0.210 277 L C 2.444 179.277 176.870 -0.062 0.000 1.092 277 L CA 0.747 55.571 54.840 -0.026 0.000 0.759 277 L CB -0.390 41.657 42.059 -0.021 0.000 0.903 277 L HN 0.075 nan 8.230 nan 0.000 0.435 278 V N -0.319 119.520 119.914 -0.126 0.000 2.453 278 V HA -0.209 3.921 4.120 0.017 0.000 0.247 278 V C 2.693 178.760 176.094 -0.046 0.000 1.048 278 V CA 1.575 63.806 62.300 -0.115 0.000 1.049 278 V CB -0.683 31.029 31.823 -0.184 0.000 0.672 278 V HN 0.456 nan 8.190 nan 0.000 0.457 279 A N 0.344 123.147 122.820 -0.029 0.000 1.877 279 A HA -0.235 4.095 4.320 0.017 0.000 0.216 279 A C 2.369 179.952 177.584 -0.002 0.000 1.186 279 A CA 1.941 53.974 52.037 -0.005 0.000 0.620 279 A CB -0.458 18.546 19.000 0.006 0.000 0.822 279 A HN 0.521 nan 8.150 nan 0.000 0.443 280 R N -1.152 119.347 120.500 -0.002 0.000 2.070 280 R HA -0.096 4.254 4.340 0.017 0.000 0.233 280 R C 2.146 178.447 176.300 0.002 0.000 1.137 280 R CA 1.395 57.497 56.100 0.003 0.000 0.945 280 R CB -0.754 29.550 30.300 0.007 0.000 0.845 280 R HN 0.453 nan 8.270 nan 0.000 0.430 281 L N 0.790 122.012 121.223 -0.003 0.000 2.051 281 L HA -0.276 4.074 4.340 0.017 0.000 0.214 281 L C 2.383 179.255 176.870 0.002 0.000 1.076 281 L CA 2.008 56.848 54.840 0.000 0.000 0.758 281 L CB -0.591 41.467 42.059 -0.003 0.000 0.890 281 L HN 0.118 nan 8.230 nan 0.000 0.433 282 S N -1.384 114.317 115.700 0.001 0.000 2.371 282 S HA -0.092 4.388 4.470 0.017 0.000 0.224 282 S C 2.133 176.735 174.600 0.005 0.000 1.029 282 S CA 0.990 59.192 58.200 0.004 0.000 0.978 282 S CB -0.414 62.788 63.200 0.004 0.000 0.833 282 S HN 0.660 nan 8.310 nan 0.000 0.466 283 A N 1.613 124.436 122.820 0.005 0.000 1.873 283 A HA -0.081 4.249 4.320 0.017 0.000 0.218 283 A C 1.154 178.741 177.584 0.006 0.000 1.193 283 A CA 1.174 53.215 52.037 0.006 0.000 0.629 283 A CB -0.753 18.251 19.000 0.007 0.000 0.826 283 A HN 0.735 nan 8.150 nan 0.000 0.447 284 E N -1.372 118.831 120.200 0.005 0.000 2.435 284 E HA 0.309 4.669 4.350 0.017 0.000 0.254 284 E C 0.687 177.290 176.600 0.004 0.000 1.289 284 E CA 0.063 56.466 56.400 0.005 0.000 0.983 284 E CB 0.087 29.791 29.700 0.005 0.000 1.010 284 E HN 0.290 nan 8.360 nan 0.000 0.509 285 G N 0.739 109.541 108.800 0.004 0.000 3.591 285 G HA2 0.259 4.229 3.960 0.017 0.000 0.282 285 G HA3 0.259 4.229 3.960 0.017 0.000 0.282 285 G C 0.215 175.117 174.900 0.002 0.000 1.238 285 G CA -0.199 44.903 45.100 0.003 0.000 0.993 285 G HN 0.277 nan 8.290 nan 0.000 0.542 286 L N -1.922 119.302 121.223 0.003 0.000 2.784 286 L HA 0.623 4.973 4.340 0.017 0.000 0.241 286 L C -0.424 176.449 176.870 0.004 0.000 1.352 286 L CA -0.509 54.333 54.840 0.002 0.000 0.911 286 L CB 0.712 42.772 42.059 0.001 0.000 1.227 286 L HN 0.025 nan 8.230 nan 0.000 0.501 287 E N 2.090 122.294 120.200 0.006 0.000 2.580 287 E HA 0.243 4.603 4.350 0.017 0.000 0.248 287 E C -0.218 176.389 176.600 0.012 0.000 1.018 287 E CA -0.287 56.120 56.400 0.011 0.000 0.775 287 E CB 1.375 31.083 29.700 0.013 0.000 1.378 287 E HN 0.560 nan 8.360 nan 0.000 0.401 288 T N 0.595 115.154 114.554 0.009 0.000 2.698 288 T HA 0.235 4.595 4.350 0.017 0.000 0.295 288 T C -1.729 172.981 174.700 0.016 0.000 1.007 288 T CA -1.070 61.034 62.100 0.007 0.000 0.980 288 T CB 0.809 69.676 68.868 -0.001 0.000 1.036 288 T HN 0.148 nan 8.240 nan 0.000 0.526 289 P HA 0.105 nan 4.420 nan 0.000 0.217 289 P C 1.807 179.125 177.300 0.029 0.000 1.151 289 P CA 1.000 64.112 63.100 0.019 0.000 0.828 289 P CB -0.445 31.262 31.700 0.011 0.000 0.788 290 G N -0.073 108.740 108.800 0.021 0.000 2.418 290 G HA2 -0.210 3.760 3.960 0.017 0.000 0.217 290 G HA3 -0.210 3.760 3.960 0.017 0.000 0.217 290 G C 1.514 176.453 174.900 0.065 0.000 1.158 290 G CA 0.400 45.518 45.100 0.029 0.000 0.771 290 G HN 0.199 nan 8.290 nan 0.000 0.545 291 L N 0.557 121.811 121.223 0.051 0.000 2.046 291 L HA -0.100 4.250 4.340 0.017 0.000 0.208 291 L C 3.419 180.371 176.870 0.136 0.000 1.077 291 L CA 1.095 55.990 54.840 0.091 0.000 0.747 291 L CB -0.416 41.672 42.059 0.049 0.000 0.896 291 L HN 0.347 nan 8.230 nan 0.000 0.432 292 A N -0.087 122.785 122.820 0.085 0.000 1.902 292 A HA -0.170 4.160 4.320 0.017 0.000 0.217 292 A C 2.469 180.106 177.584 0.090 0.000 1.181 292 A CA 1.733 53.814 52.037 0.074 0.000 0.623 292 A CB -0.606 18.422 19.000 0.047 0.000 0.818 292 A HN 0.423 nan 8.150 nan 0.000 0.443 293 A N -1.868 121.009 122.820 0.095 0.000 1.968 293 A HA -0.006 4.325 4.320 0.017 0.000 0.217 293 A C 2.076 179.738 177.584 0.130 0.000 1.169 293 A CA 1.494 53.587 52.037 0.093 0.000 0.638 293 A CB -0.681 18.363 19.000 0.074 0.000 0.812 293 A HN 0.693 nan 8.150 nan 0.000 0.446 294 Y N 1.165 121.488 120.300 0.037 0.000 2.114 294 Y HA -0.208 4.352 4.550 0.016 0.000 0.284 294 Y C 2.492 178.436 175.900 0.074 0.000 1.143 294 Y CA 2.406 60.535 58.100 0.047 0.000 1.135 294 Y CB -0.454 38.027 38.460 0.034 0.000 0.980 294 Y HN 0.201 nan 8.280 nan 0.000 0.499 295 V N -0.904 119.052 119.914 0.071 0.000 2.626 295 V HA -0.201 3.929 4.120 0.017 0.000 0.252 295 V C 2.032 178.149 176.094 0.038 0.000 1.067 295 V CA 2.206 64.527 62.300 0.035 0.000 1.081 295 V CB -0.949 30.939 31.823 0.108 0.000 0.686 295 V HN 0.560 nan 8.190 nan 0.000 0.468 296 E N 1.510 121.730 120.200 0.034 0.000 2.106 296 E HA -0.069 4.291 4.350 0.017 0.000 0.192 296 E C 2.208 178.819 176.600 0.018 0.000 0.984 296 E CA 1.277 57.691 56.400 0.022 0.000 0.806 296 E CB -0.637 29.110 29.700 0.079 0.000 0.750 296 E HN 0.648 nan 8.360 nan 0.000 0.458 297 G N 1.242 110.041 108.800 -0.002 0.000 2.432 297 G HA2 -0.226 3.744 3.960 0.017 0.000 0.219 297 G HA3 -0.226 3.744 3.960 0.017 0.000 0.219 297 G C 1.549 176.403 174.900 -0.078 0.000 1.135 297 G CA 0.609 45.714 45.100 0.009 0.000 0.767 297 G HN 0.216 nan 8.290 nan 0.000 0.550 298 L N -0.022 121.057 121.223 -0.240 0.000 2.156 298 L HA 0.021 4.371 4.340 0.017 0.000 0.208 298 L C 2.695 179.344 176.870 -0.368 0.000 1.095 298 L CA 1.148 55.821 54.840 -0.279 0.000 0.770 298 L CB -0.316 41.560 42.059 -0.305 0.000 0.914 298 L HN 0.359 nan 8.230 nan 0.000 0.439 299 E N 0.186 120.072 120.200 -0.523 0.000 2.077 299 E HA -0.250 4.111 4.350 0.017 0.000 0.193 299 E C 2.106 178.265 176.600 -0.735 0.000 0.989 299 E CA 1.553 57.395 56.400 -0.929 0.000 0.800 299 E CB -0.125 28.861 29.700 -1.191 0.000 0.746 299 E HN 0.484 nan 8.360 nan 0.000 0.452 300 Y N 0.794 120.890 120.300 -0.339 0.000 2.439 300 Y HA -0.082 4.479 4.550 0.018 0.000 0.292 300 Y C 2.491 178.268 175.900 -0.205 0.000 1.130 300 Y CA 1.002 58.970 58.100 -0.220 0.000 1.254 300 Y CB 0.091 38.466 38.460 -0.141 0.000 1.000 300 Y HN 0.114 nan 8.280 nan 0.000 0.554 301 Q N -0.443 119.314 119.800 -0.071 0.000 2.079 301 Q HA -0.196 4.154 4.340 0.017 0.000 0.200 301 Q C 2.219 178.127 176.000 -0.153 0.000 0.974 301 Q CA 1.454 57.195 55.803 -0.103 0.000 0.840 301 Q CB -0.154 28.594 28.738 0.017 0.000 0.898 301 Q HN 0.563 nan 8.270 nan 0.000 0.430 302 M N 0.258 119.774 119.600 -0.140 0.000 2.067 302 M HA -0.177 4.313 4.480 0.017 0.000 0.260 302 M C 2.511 178.840 176.300 0.047 0.000 1.069 302 M CA 1.862 57.119 55.300 -0.072 0.000 1.117 302 M CB -0.286 32.139 32.600 -0.292 0.000 1.334 302 M HN 0.207 nan 8.290 nan 0.000 0.407 303 S N -0.122 115.583 115.700 0.009 0.000 2.383 303 S HA -0.053 4.427 4.470 0.017 0.000 0.227 303 S C 2.026 176.629 174.600 0.005 0.000 1.026 303 S CA 1.116 59.362 58.200 0.076 0.000 0.981 303 S CB -1.338 61.886 63.200 0.039 0.000 0.818 303 S HN 0.542 nan 8.310 nan 0.000 0.472 304 G N 2.355 111.082 108.800 -0.122 0.000 2.421 304 G HA2 -0.275 3.695 3.960 0.017 0.000 0.216 304 G HA3 -0.275 3.695 3.960 0.017 0.000 0.216 304 G C 1.426 176.095 174.900 -0.385 0.000 1.171 304 G CA 0.964 45.896 45.100 -0.280 0.000 0.775 304 G HN 0.619 nan 8.290 nan 0.000 0.543 305 N N 0.503 118.921 118.700 -0.471 0.000 2.166 305 N HA -0.116 4.634 4.740 0.017 0.000 0.186 305 N C 2.004 177.647 175.510 0.222 0.000 1.019 305 N CA 1.784 54.773 53.050 -0.101 0.000 0.856 305 N CB -0.251 38.317 38.487 0.134 0.000 0.993 305 N HN 0.548 nan 8.380 nan 0.000 0.426 306 E N -0.614 119.690 120.200 0.173 0.000 2.031 306 E HA -0.183 4.177 4.350 0.017 0.000 0.193 306 E C 1.869 178.514 176.600 0.074 0.000 0.994 306 E CA 0.982 57.507 56.400 0.208 0.000 0.800 306 E CB -0.228 29.638 29.700 0.278 0.000 0.752 306 E HN 0.346 nan 8.360 nan 0.000 0.447 307 L N 0.273 121.528 121.223 0.053 0.000 2.017 307 L HA -0.135 4.215 4.340 0.017 0.000 0.208 307 L C 2.066 178.925 176.870 -0.019 0.000 1.073 307 L CA 2.113 56.952 54.840 -0.003 0.000 0.745 307 L CB -0.897 41.171 42.059 0.015 0.000 0.894 307 L HN 0.424 nan 8.230 nan 0.000 0.432 308 W N 0.119 121.365 121.300 -0.090 0.000 2.335 308 W HA -0.226 4.445 4.660 0.017 0.000 0.311 308 W C 2.569 179.042 176.519 -0.077 0.000 1.213 308 W CA 2.187 59.502 57.345 -0.050 0.000 1.274 308 W CB -0.560 28.946 29.460 0.077 0.000 1.148 308 W HN 0.142 nan 8.180 nan 0.000 0.498 309 S N 0.147 115.799 115.700 -0.081 0.000 2.399 309 S HA -0.268 4.212 4.470 0.017 0.000 0.231 309 S C 1.616 175.913 174.600 -0.506 0.000 1.022 309 S CA 1.723 59.805 58.200 -0.197 0.000 0.983 309 S CB -0.414 62.936 63.200 0.250 0.000 0.803 309 S HN 0.471 nan 8.310 nan 0.000 0.480 310 Q N -0.073 119.338 119.800 -0.648 0.000 2.311 310 Q HA -0.029 4.321 4.340 0.017 0.000 0.203 310 Q C 2.190 177.966 176.000 -0.374 0.000 0.954 310 Q CA 1.464 56.828 55.803 -0.732 0.000 0.885 310 Q CB 0.076 28.513 28.738 -0.501 0.000 0.963 310 Q HN 0.758 nan 8.270 nan 0.000 0.471 311 T N -4.770 109.561 114.554 -0.372 0.000 2.955 311 T HA 0.066 4.426 4.350 0.017 0.000 0.251 311 T C 1.000 175.480 174.700 -0.368 0.000 1.002 311 T CA 0.048 61.974 62.100 -0.290 0.000 0.970 311 T CB 0.072 68.817 68.868 -0.205 0.000 1.091 311 T HN -0.022 nan 8.240 nan 0.000 0.495 312 T N 2.255 116.411 114.554 -0.664 0.000 2.933 312 T HA 0.136 4.496 4.350 0.017 0.000 0.306 312 T C 0.919 175.363 174.700 -0.425 0.000 1.045 312 T CA -0.213 61.452 62.100 -0.724 0.000 1.143 312 T CB -0.034 67.933 68.868 -1.502 0.000 1.003 312 T HN 0.147 nan 8.240 nan 0.000 0.540 313 L N 4.289 125.350 121.223 -0.270 0.000 2.552 313 L HA 0.283 4.633 4.340 0.017 0.000 0.227 313 L C 2.509 179.330 176.870 -0.083 0.000 1.146 313 L CA 1.009 55.766 54.840 -0.139 0.000 0.858 313 L CB -0.686 41.311 42.059 -0.103 0.000 0.969 313 L HN 0.627 nan 8.230 nan 0.000 0.451 314 R N -1.222 119.186 120.500 -0.153 0.000 2.237 314 R HA -0.148 4.202 4.340 0.017 0.000 0.219 314 R C 0.987 177.378 176.300 0.151 0.000 1.080 314 R CA 1.193 57.281 56.100 -0.021 0.000 0.995 314 R CB 0.055 30.334 30.300 -0.036 0.000 0.875 314 R HN 0.255 nan 8.270 nan 0.000 0.462 315 Y N -0.997 119.265 120.300 -0.064 0.000 2.467 315 Y HA 0.377 4.938 4.550 0.017 0.000 0.250 315 Y C 0.499 176.388 175.900 -0.019 0.000 1.155 315 Y CA -0.842 57.236 58.100 -0.037 0.000 1.249 315 Y CB 0.164 38.585 38.460 -0.065 0.000 1.146 315 Y HN -0.122 nan 8.280 nan 0.000 0.524 316 S N -0.498 115.274 115.700 0.120 0.000 2.645 316 S HA 0.367 4.848 4.470 0.017 0.000 0.266 316 S C 0.620 175.264 174.600 0.074 0.000 1.258 316 S CA -0.588 57.655 58.200 0.073 0.000 0.990 316 S CB 1.424 64.642 63.200 0.029 0.000 0.967 316 S HN -0.017 nan 8.310 nan 0.000 0.556 317 V N 0.000 119.948 119.914 0.056 0.000 2.409 317 V HA 0.000 4.130 4.120 0.017 0.000 0.244 317 V CA 0.000 62.334 62.300 0.056 0.000 1.235 317 V CB 0.000 31.850 31.823 0.044 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556