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 3bny_1_C 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 AEGXXTPGLA 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 0.000 174.626 174.600 0.043 0.000 1.055 13 S CA 0.000 58.218 58.200 0.029 0.000 1.107 13 S CB 0.000 63.225 63.200 0.042 0.000 0.593 14 L N 0.235 121.472 121.223 0.024 0.000 2.932 14 L HA -0.111 4.228 4.340 -0.001 0.000 0.604 14 L C -0.524 176.368 176.870 0.037 0.000 1.002 14 L CA 1.220 56.080 54.840 0.034 0.000 1.316 14 L CB -0.707 41.379 42.059 0.044 0.000 1.668 14 L HN 0.791 nan 8.230 nan 0.000 0.803 15 E N 6.939 127.125 120.200 -0.024 0.000 2.055 15 E HA 0.413 4.763 4.350 -0.001 0.000 0.274 15 E C -2.092 174.385 176.600 -0.204 0.000 0.949 15 E CA -1.755 54.602 56.400 -0.071 0.000 0.775 15 E CB 0.662 30.320 29.700 -0.070 0.000 1.097 15 E HN 0.413 nan 8.360 nan 0.000 0.404 16 P HA 0.026 nan 4.420 nan 0.000 0.264 16 P C -2.266 174.712 177.300 -0.537 0.000 1.193 16 P CA -0.765 61.848 63.100 -0.811 0.000 0.763 16 P CB -0.053 31.300 31.700 -0.578 0.000 0.810 17 P HA 0.189 nan 4.420 nan 0.000 0.273 17 P C -2.518 174.652 177.300 -0.216 0.000 1.250 17 P CA -1.380 61.546 63.100 -0.291 0.000 0.793 17 P CB -0.727 30.834 31.700 -0.231 0.000 1.011 18 P HA 0.090 nan 4.420 nan 0.000 0.265 18 P C -0.231 177.023 177.300 -0.077 0.000 1.187 18 P CA 0.575 63.623 63.100 -0.087 0.000 0.766 18 P CB 0.263 31.925 31.700 -0.064 0.000 0.820 19 S N 0.396 116.068 115.700 -0.046 0.000 2.540 19 S HA 0.408 4.878 4.470 -0.001 0.000 0.275 19 S C 0.714 175.322 174.600 0.014 0.000 1.123 19 S CA -0.273 57.903 58.200 -0.040 0.000 0.907 19 S CB 0.787 63.982 63.200 -0.008 0.000 1.081 19 S HN 0.483 nan 8.310 nan 0.000 0.476 20 T N 1.243 115.810 114.554 0.022 0.000 3.107 20 T HA 0.338 4.688 4.350 -0.001 0.000 0.249 20 T C -0.003 174.878 174.700 0.302 0.000 1.096 20 T CA 0.103 62.279 62.100 0.126 0.000 1.012 20 T CB -0.463 68.479 68.868 0.124 0.000 0.977 20 T HN 0.367 nan 8.240 nan 0.000 0.527 21 F N 3.206 123.138 119.950 -0.030 0.000 2.411 21 F HA 0.480 5.006 4.527 -0.001 0.000 0.355 21 F C 0.521 176.293 175.800 -0.046 0.000 1.117 21 F CA -1.929 56.023 58.000 -0.079 0.000 1.139 21 F CB 0.684 39.626 39.000 -0.097 0.000 1.120 21 F HN 0.170 nan 8.300 nan 0.000 0.493 22 Q N 5.753 125.602 119.800 0.081 0.000 2.333 22 Q HA 0.360 4.699 4.340 -0.001 0.000 0.265 22 Q C -2.515 173.559 176.000 0.122 0.000 0.989 22 Q CA -1.931 53.926 55.803 0.091 0.000 0.842 22 Q CB 2.459 31.247 28.738 0.084 0.000 1.262 22 Q HN 0.322 nan 8.270 nan 0.000 0.451 23 P HA 0.336 nan 4.420 nan 0.000 0.274 23 P C -0.630 176.771 177.300 0.169 0.000 1.246 23 P CA -0.289 62.919 63.100 0.180 0.000 0.795 23 P CB 1.244 32.995 31.700 0.084 0.000 1.006 24 L N -0.262 121.021 121.223 0.101 0.000 2.359 24 L HA 0.511 4.851 4.340 -0.001 0.000 0.256 24 L C -0.502 176.320 176.870 -0.079 0.000 1.026 24 L CA -0.966 53.842 54.840 -0.053 0.000 0.828 24 L CB 2.479 44.387 42.059 -0.252 0.000 1.406 24 L HN 0.467 nan 8.230 nan 0.000 0.413 25 C N 0.757 120.015 119.300 -0.070 0.000 2.345 25 C HA 0.395 4.854 4.460 -0.001 0.000 0.323 25 C C 0.173 175.149 174.990 -0.025 0.000 1.276 25 C CA -0.625 58.375 59.018 -0.030 0.000 1.543 25 C CB 0.423 28.156 27.740 -0.012 0.000 2.211 25 C HN 0.788 nan 8.230 nan 0.000 0.493 26 H N 6.617 125.650 119.070 -0.061 0.000 3.125 26 H HA 0.082 4.638 4.556 -0.001 0.000 0.310 26 H C -1.466 173.840 175.328 -0.038 0.000 0.980 26 H CA -0.174 55.846 56.048 -0.048 0.000 1.422 26 H CB 1.197 30.954 29.762 -0.009 0.000 1.432 26 H HN 0.568 nan 8.280 nan 0.000 0.577 27 P HA -0.143 nan 4.420 nan 0.000 0.217 27 P C 1.320 178.693 177.300 0.121 0.000 1.148 27 P CA 1.198 64.292 63.100 -0.010 0.000 0.828 27 P CB 0.157 31.794 31.700 -0.106 0.000 0.783 28 L N -1.393 120.032 121.223 0.336 0.000 2.627 28 L HA 0.057 4.397 4.340 -0.001 0.000 0.232 28 L C 2.243 179.166 176.870 0.088 0.000 1.150 28 L CA -0.048 54.897 54.840 0.176 0.000 0.917 28 L CB -0.621 41.529 42.059 0.152 0.000 1.104 28 L HN -0.126 nan 8.230 nan 0.000 0.445 29 V N 1.020 120.995 119.914 0.101 0.000 2.277 29 V HA -0.359 3.760 4.120 -0.001 0.000 0.253 29 V C 2.530 178.628 176.094 0.007 0.000 1.067 29 V CA 2.704 65.026 62.300 0.036 0.000 1.047 29 V CB 0.081 31.925 31.823 0.035 0.000 0.649 29 V HN 0.631 nan 8.190 nan 0.000 0.447 30 E N -0.464 119.741 120.200 0.009 0.000 2.152 30 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 30 E C 2.104 178.705 176.600 0.001 0.000 0.983 30 E CA 1.346 57.744 56.400 -0.004 0.000 0.818 30 E CB -0.243 29.454 29.700 -0.006 0.000 0.758 30 E HN 0.711 nan 8.360 nan 0.000 0.467 31 E N -0.089 120.115 120.200 0.006 0.000 2.047 31 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 31 E C 2.237 178.837 176.600 -0.001 0.000 0.987 31 E CA 1.264 57.665 56.400 0.002 0.000 0.799 31 E CB -0.417 29.284 29.700 0.002 0.000 0.752 31 E HN 0.235 nan 8.360 nan 0.000 0.449 32 V N 1.289 121.198 119.914 -0.008 0.000 2.515 32 V HA -0.162 3.958 4.120 -0.001 0.000 0.250 32 V C 2.424 178.536 176.094 0.029 0.000 1.058 32 V CA 1.479 63.777 62.300 -0.003 0.000 1.064 32 V CB -0.511 31.294 31.823 -0.031 0.000 0.675 32 V HN 0.145 nan 8.190 nan 0.000 0.461 33 S N -0.380 115.328 115.700 0.013 0.000 2.356 33 S HA -0.223 4.247 4.470 -0.001 0.000 0.223 33 S C 2.071 176.698 174.600 0.046 0.000 1.032 33 S CA 1.665 59.871 58.200 0.011 0.000 1.005 33 S CB -0.231 62.951 63.200 -0.031 0.000 0.867 33 S HN 0.580 nan 8.310 nan 0.000 0.449 34 K N 0.801 121.223 120.400 0.037 0.000 2.057 34 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 34 K C 2.336 178.994 176.600 0.095 0.000 1.049 34 K CA 1.418 57.738 56.287 0.055 0.000 0.931 34 K CB -0.167 32.352 32.500 0.032 0.000 0.714 34 K HN 0.448 nan 8.250 nan 0.000 0.440 35 E N 0.612 120.861 120.200 0.082 0.000 2.017 35 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 35 E C 1.927 178.651 176.600 0.206 0.000 0.997 35 E CA 1.446 57.907 56.400 0.101 0.000 0.804 35 E CB 0.160 29.875 29.700 0.025 0.000 0.757 35 E HN 0.031 nan 8.360 nan 0.000 0.448 36 V N 1.668 121.718 119.914 0.227 0.000 2.323 36 V HA -0.190 3.930 4.120 -0.001 0.000 0.244 36 V C 1.961 178.410 176.094 0.591 0.000 1.041 36 V CA 1.938 64.474 62.300 0.394 0.000 1.025 36 V CB -0.568 31.442 31.823 0.312 0.000 0.656 36 V HN 0.246 nan 8.190 nan 0.000 0.451 37 D N 0.971 121.615 120.400 0.407 0.000 2.104 37 D HA -0.132 4.507 4.640 -0.001 0.000 0.194 37 D C 2.226 178.846 176.300 0.534 0.000 0.994 37 D CA 1.764 56.061 54.000 0.496 0.000 0.830 37 D CB -0.694 40.218 40.800 0.186 0.000 0.959 37 D HN 0.440 nan 8.370 nan 0.000 0.452 38 G N -0.373 108.635 108.800 0.346 0.000 2.440 38 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 38 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 38 G C 1.635 176.710 174.900 0.291 0.000 1.154 38 G CA 0.903 46.161 45.100 0.263 0.000 0.767 38 G HN 0.338 nan 8.290 nan 0.000 0.552 39 Y N 0.565 121.010 120.300 0.242 0.000 2.128 39 Y HA -0.123 4.427 4.550 -0.001 0.000 0.284 39 Y C 2.388 178.394 175.900 0.177 0.000 1.154 39 Y CA 1.800 60.021 58.100 0.201 0.000 1.149 39 Y CB -0.284 38.286 38.460 0.184 0.000 0.976 39 Y HN 0.168 nan 8.280 nan 0.000 0.505 40 F N -0.303 119.920 119.950 0.455 0.000 2.206 40 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 40 F C 2.136 178.120 175.800 0.307 0.000 1.090 40 F CA 1.232 59.437 58.000 0.342 0.000 1.323 40 F CB -0.576 38.614 39.000 0.317 0.000 1.028 40 F HN 0.006 nan 8.300 nan 0.000 0.492 41 L N -0.260 121.230 121.223 0.445 0.000 2.265 41 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 41 L C 2.420 179.393 176.870 0.170 0.000 1.117 41 L CA 1.257 56.283 54.840 0.309 0.000 0.782 41 L CB -0.512 41.668 42.059 0.201 0.000 0.914 41 L HN 0.281 nan 8.230 nan 0.000 0.441 42 Q N -1.130 118.669 119.800 -0.001 0.000 2.165 42 Q HA -0.123 4.217 4.340 -0.001 0.000 0.197 42 Q C 1.958 177.746 176.000 -0.353 0.000 0.952 42 Q CA 0.866 56.521 55.803 -0.247 0.000 0.848 42 Q CB 0.252 28.696 28.738 -0.489 0.000 0.931 42 Q HN 0.545 nan 8.270 nan 0.000 0.470 43 H N -1.518 117.473 119.070 -0.132 0.000 2.557 43 H HA 0.024 4.580 4.556 -0.001 0.000 0.281 43 H C 0.161 175.458 175.328 -0.053 0.000 0.990 43 H CA -0.034 55.937 56.048 -0.128 0.000 1.278 43 H CB -0.127 29.413 29.762 -0.370 0.000 1.451 43 H HN 0.317 nan 8.280 nan 0.000 0.516 44 W N 3.198 124.440 121.300 -0.096 0.000 2.216 44 W HA 0.069 4.729 4.660 -0.001 0.000 0.326 44 W C -0.381 175.981 176.519 -0.262 0.000 1.319 44 W CA -0.191 57.020 57.345 -0.223 0.000 1.213 44 W CB 0.192 29.450 29.460 -0.337 0.000 1.171 44 W HN 0.055 nan 8.180 nan 0.000 0.557 45 N N 5.689 123.911 118.700 -0.796 0.000 2.549 45 N HA 0.054 4.794 4.740 -0.001 0.000 0.267 45 N C -1.113 174.152 175.510 -0.409 0.000 1.182 45 N CA -0.229 52.518 53.050 -0.505 0.000 1.019 45 N CB -0.024 38.156 38.487 -0.512 0.000 1.380 45 N HN 0.099 nan 8.380 nan 0.000 0.505 46 F N 2.201 122.181 119.950 0.050 0.000 2.420 46 F HA 0.233 4.759 4.527 -0.001 0.000 0.352 46 F C -0.760 175.070 175.800 0.050 0.000 1.108 46 F CA -1.893 56.185 58.000 0.130 0.000 1.162 46 F CB 1.054 40.141 39.000 0.146 0.000 1.118 46 F HN 0.380 nan 8.300 nan 0.000 0.510 47 P HA -0.143 nan 4.420 nan 0.000 0.217 47 P C -0.873 176.494 177.300 0.110 0.000 1.148 47 P CA 1.502 64.667 63.100 0.109 0.000 0.828 47 P CB -0.042 31.707 31.700 0.081 0.000 0.783 48 N N -4.036 114.755 118.700 0.151 0.000 3.356 48 N HA 0.074 4.813 4.740 -0.001 0.000 0.246 48 N C 0.415 175.978 175.510 0.088 0.000 1.480 48 N CA -0.646 52.464 53.050 0.100 0.000 0.877 48 N CB 0.056 38.584 38.487 0.067 0.000 1.431 48 N HN -0.381 nan 8.380 nan 0.000 0.500 49 E N 0.630 120.860 120.200 0.050 0.000 2.038 49 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 49 E C 1.368 177.978 176.600 0.015 0.000 1.000 49 E CA 2.080 58.493 56.400 0.022 0.000 0.803 49 E CB -0.135 29.574 29.700 0.016 0.000 0.750 49 E HN 0.613 nan 8.360 nan 0.000 0.448 50 K N -0.449 119.970 120.400 0.032 0.000 2.089 50 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 50 K C 1.964 178.595 176.600 0.051 0.000 1.048 50 K CA 1.693 58.002 56.287 0.035 0.000 0.926 50 K CB -0.376 32.149 32.500 0.043 0.000 0.714 50 K HN 0.197 nan 8.250 nan 0.000 0.448 51 A N 0.928 123.801 122.820 0.088 0.000 1.930 51 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 51 A C 2.046 179.642 177.584 0.019 0.000 1.175 51 A CA 1.361 53.492 52.037 0.157 0.000 0.627 51 A CB -0.399 18.787 19.000 0.310 0.000 0.815 51 A HN 0.331 nan 8.150 nan 0.000 0.443 52 R N -0.112 120.309 120.500 -0.132 0.000 2.073 52 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 52 R C 2.204 178.429 176.300 -0.124 0.000 1.134 52 R CA 1.763 57.660 56.100 -0.338 0.000 0.952 52 R CB -0.278 29.886 30.300 -0.226 0.000 0.850 52 R HN 0.495 nan 8.270 nan 0.000 0.433 53 K N 0.599 120.965 120.400 -0.057 0.000 2.057 53 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 53 K C 2.120 178.694 176.600 -0.044 0.000 1.049 53 K CA 1.184 57.445 56.287 -0.044 0.000 0.931 53 K CB -0.094 32.390 32.500 -0.028 0.000 0.714 53 K HN 0.078 nan 8.250 nan 0.000 0.440 54 K N 0.657 121.055 120.400 -0.003 0.000 2.057 54 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 54 K C 2.073 178.661 176.600 -0.020 0.000 1.049 54 K CA 1.272 57.562 56.287 0.005 0.000 0.931 54 K CB -0.186 32.360 32.500 0.077 0.000 0.714 54 K HN 0.036 nan 8.250 nan 0.000 0.440 55 F N 1.345 121.228 119.950 -0.111 0.000 2.095 55 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 55 F C 1.775 177.438 175.800 -0.228 0.000 1.104 55 F CA 1.433 59.369 58.000 -0.107 0.000 1.232 55 F CB -0.520 38.393 39.000 -0.145 0.000 0.987 55 F HN -0.193 nan 8.300 nan 0.000 0.475 56 V N 0.671 120.391 119.914 -0.323 0.000 2.407 56 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 56 V C 2.760 178.628 176.094 -0.376 0.000 1.055 56 V CA 1.756 63.824 62.300 -0.387 0.000 1.049 56 V CB -1.619 30.110 31.823 -0.158 0.000 0.662 56 V HN 0.511 nan 8.190 nan 0.000 0.455 57 A N -0.155 122.496 122.820 -0.282 0.000 2.015 57 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 57 A C 2.380 179.750 177.584 -0.357 0.000 1.163 57 A CA 1.690 53.577 52.037 -0.251 0.000 0.646 57 A CB -0.550 18.352 19.000 -0.163 0.000 0.806 57 A HN 0.548 nan 8.150 nan 0.000 0.448 58 A N -0.789 121.715 122.820 -0.527 0.000 1.930 58 A HA 0.331 4.651 4.320 -0.001 0.000 0.217 58 A C 1.918 178.971 177.584 -0.884 0.000 1.175 58 A CA 1.310 52.883 52.037 -0.772 0.000 0.627 58 A CB -1.312 16.962 19.000 -1.209 0.000 0.815 58 A HN 1.912 nan 8.150 nan 0.000 0.443 59 G N -1.099 107.176 108.800 -0.874 0.000 2.372 59 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.290 59 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.290 59 G C 0.326 174.912 174.900 -0.522 0.000 0.965 59 G CA 0.394 45.129 45.100 -0.609 0.000 1.263 59 G HN 0.444 nan 8.290 nan 0.000 0.498 60 F N 0.489 120.206 119.950 -0.388 0.000 2.202 60 F HA -0.126 4.400 4.527 -0.001 0.000 0.301 60 F C 2.758 178.447 175.800 -0.185 0.000 1.082 60 F CA 1.424 59.221 58.000 -0.339 0.000 1.313 60 F CB -0.073 38.732 39.000 -0.325 0.000 1.024 60 F HN 0.413 nan 8.300 nan 0.000 0.495 61 S N -0.238 115.455 115.700 -0.012 0.000 2.423 61 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 61 S C 1.922 176.513 174.600 -0.016 0.000 1.014 61 S CA 0.797 59.000 58.200 0.004 0.000 0.965 61 S CB -0.190 63.011 63.200 0.001 0.000 0.785 61 S HN 0.350 nan 8.310 nan 0.000 0.495 62 R N 0.361 120.827 120.500 -0.057 0.000 2.115 62 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 62 R C 2.089 178.393 176.300 0.006 0.000 1.100 62 R CA 0.865 56.944 56.100 -0.036 0.000 0.980 62 R CB -0.451 29.806 30.300 -0.072 0.000 0.875 62 R HN 0.238 nan 8.270 nan 0.000 0.445 63 V N 0.716 120.635 119.914 0.010 0.000 2.307 63 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 63 V C 2.102 178.227 176.094 0.051 0.000 1.045 63 V CA 2.190 64.529 62.300 0.066 0.000 1.024 63 V CB -0.518 31.297 31.823 -0.015 0.000 0.651 63 V HN 0.371 nan 8.190 nan 0.000 0.449 64 T N -1.186 113.364 114.554 -0.006 0.000 2.746 64 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 64 T C 1.856 176.536 174.700 -0.033 0.000 1.039 64 T CA 1.924 63.987 62.100 -0.061 0.000 1.142 64 T CB -0.523 68.377 68.868 0.053 0.000 0.866 64 T HN 0.523 nan 8.240 nan 0.000 0.444 65 C N 0.792 120.107 119.300 0.025 0.000 2.437 65 C HA 0.216 4.675 4.460 -0.001 0.000 0.283 65 C C 2.543 177.561 174.990 0.046 0.000 1.424 65 C CA -0.026 59.031 59.018 0.065 0.000 1.782 65 C CB -1.373 26.405 27.740 0.063 0.000 1.833 65 C HN 0.528 nan 8.230 nan 0.000 0.532 66 L N -1.133 120.091 121.223 0.002 0.000 2.162 66 L HA -0.033 4.306 4.340 -0.001 0.000 0.205 66 L C 2.153 178.909 176.870 -0.190 0.000 1.086 66 L CA 1.483 56.285 54.840 -0.063 0.000 0.778 66 L CB -0.283 41.747 42.059 -0.048 0.000 0.928 66 L HN 0.313 nan 8.230 nan 0.000 0.446 67 Y N -0.959 119.147 120.300 -0.323 0.000 2.337 67 Y HA -0.055 4.494 4.550 -0.001 0.000 0.293 67 Y C 0.761 176.427 175.900 -0.390 0.000 1.123 67 Y CA 0.966 58.764 58.100 -0.505 0.000 1.201 67 Y CB 0.085 37.950 38.460 -0.991 0.000 1.011 67 Y HN 0.027 nan 8.280 nan 0.000 0.545 68 F N 0.928 120.962 119.950 0.140 0.000 2.530 68 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 68 F C -1.799 174.045 175.800 0.074 0.000 1.356 68 F CA -2.001 56.051 58.000 0.087 0.000 1.135 68 F CB 0.690 39.738 39.000 0.081 0.000 1.315 68 F HN -0.102 nan 8.300 nan 0.000 0.549 69 P HA -0.160 nan 4.420 nan 0.000 0.225 69 P C 0.759 178.010 177.300 -0.081 0.000 1.148 69 P CA 1.177 64.266 63.100 -0.018 0.000 0.779 69 P CB 0.307 31.850 31.700 -0.263 0.000 0.780 70 K N -0.415 119.963 120.400 -0.037 0.000 2.437 70 K HA 0.333 4.652 4.320 -0.001 0.000 0.205 70 K C 0.913 177.553 176.600 0.067 0.000 1.026 70 K CA -0.492 55.766 56.287 -0.048 0.000 1.153 70 K CB 0.114 32.579 32.500 -0.058 0.000 0.863 70 K HN 0.049 nan 8.250 nan 0.000 0.502 71 A N 1.153 124.093 122.820 0.200 0.000 2.425 71 A HA 0.235 4.555 4.320 -0.001 0.000 0.242 71 A C 0.326 178.015 177.584 0.175 0.000 1.077 71 A CA -0.326 51.801 52.037 0.152 0.000 0.781 71 A CB 0.085 19.172 19.000 0.145 0.000 1.020 71 A HN 0.317 nan 8.150 nan 0.000 0.494 72 L N 1.344 122.609 121.223 0.070 0.000 2.456 72 L HA 0.033 4.373 4.340 -0.001 0.000 0.272 72 L C 0.807 177.740 176.870 0.106 0.000 1.189 72 L CA -0.399 54.481 54.840 0.068 0.000 0.846 72 L CB 0.158 42.223 42.059 0.011 0.000 1.111 72 L HN 0.770 nan 8.230 nan 0.000 0.475 73 D N 1.125 121.601 120.400 0.128 0.000 2.158 73 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 73 D C 1.193 177.506 176.300 0.023 0.000 0.995 73 D CA 1.539 55.608 54.000 0.116 0.000 0.846 73 D CB -0.035 40.819 40.800 0.091 0.000 0.941 73 D HN 0.663 nan 8.370 nan 0.000 0.456 74 D N -1.169 119.239 120.400 0.013 0.000 2.342 74 D HA 0.041 4.681 4.640 -0.001 0.000 0.221 74 D C 1.259 177.474 176.300 -0.142 0.000 1.101 74 D CA 0.005 53.989 54.000 -0.027 0.000 0.837 74 D CB 0.017 40.856 40.800 0.065 0.000 0.938 74 D HN 0.131 nan 8.370 nan 0.000 0.508 75 R N -0.694 119.737 120.500 -0.115 0.000 2.412 75 R HA 0.221 4.560 4.340 -0.001 0.000 0.212 75 R C 1.629 177.868 176.300 -0.102 0.000 0.878 75 R CA -0.302 55.733 56.100 -0.108 0.000 1.022 75 R CB 0.030 30.256 30.300 -0.123 0.000 1.265 75 R HN 0.019 nan 8.270 nan 0.000 0.620 76 I N 2.644 123.146 120.570 -0.113 0.000 2.315 76 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 76 I C 2.412 178.458 176.117 -0.119 0.000 1.125 76 I CA 1.806 63.022 61.300 -0.139 0.000 1.392 76 I CB -0.359 37.399 38.000 -0.404 0.000 1.065 76 I HN 0.270 nan 8.210 nan 0.000 0.424 77 H N -0.583 118.338 119.070 -0.249 0.000 2.457 77 H HA -0.164 4.391 4.556 -0.001 0.000 0.294 77 H C 2.062 177.298 175.328 -0.153 0.000 1.064 77 H CA 1.610 57.522 56.048 -0.227 0.000 1.330 77 H CB -1.285 28.289 29.762 -0.314 0.000 1.395 77 H HN 0.445 nan 8.280 nan 0.000 0.541 78 F N 1.679 121.192 119.950 -0.729 0.000 2.113 78 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 78 F C 3.147 178.765 175.800 -0.303 0.000 1.103 78 F CA 0.850 58.516 58.000 -0.555 0.000 1.248 78 F CB -0.179 38.604 39.000 -0.363 0.000 0.999 78 F HN 0.323 nan 8.300 nan 0.000 0.475 79 A N -0.786 122.045 122.820 0.018 0.000 1.933 79 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 79 A C 2.170 179.780 177.584 0.045 0.000 1.175 79 A CA 1.675 53.723 52.037 0.019 0.000 0.628 79 A CB -1.449 17.609 19.000 0.097 0.000 0.814 79 A HN 0.511 nan 8.150 nan 0.000 0.444 80 C N -1.052 118.275 119.300 0.044 0.000 2.429 80 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 80 C C 2.854 177.880 174.990 0.061 0.000 1.262 80 C CA 1.019 60.073 59.018 0.060 0.000 1.733 80 C CB -1.309 26.467 27.740 0.060 0.000 2.010 80 C HN 0.605 nan 8.230 nan 0.000 0.483 81 R N 0.278 120.825 120.500 0.077 0.000 2.073 81 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 81 R C 2.326 178.679 176.300 0.089 0.000 1.134 81 R CA 1.098 57.306 56.100 0.181 0.000 0.952 81 R CB -0.537 29.833 30.300 0.117 0.000 0.850 81 R HN 0.494 nan 8.270 nan 0.000 0.433 82 L N 0.998 122.192 121.223 -0.048 0.000 2.017 82 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 82 L C 2.112 178.921 176.870 -0.101 0.000 1.073 82 L CA 1.580 56.349 54.840 -0.118 0.000 0.745 82 L CB -0.213 41.687 42.059 -0.264 0.000 0.894 82 L HN 0.298 nan 8.230 nan 0.000 0.432 83 L N -1.019 120.147 121.223 -0.095 0.000 2.156 83 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 83 L C 2.469 179.278 176.870 -0.101 0.000 1.095 83 L CA 1.264 56.025 54.840 -0.131 0.000 0.770 83 L CB -0.790 41.237 42.059 -0.053 0.000 0.914 83 L HN 0.278 nan 8.230 nan 0.000 0.439 84 T N -0.515 113.963 114.554 -0.126 0.000 2.708 84 T HA -0.200 4.149 4.350 -0.001 0.000 0.266 84 T C 1.925 176.335 174.700 -0.483 0.000 1.037 84 T CA 1.468 63.356 62.100 -0.354 0.000 1.146 84 T CB -0.272 68.237 68.868 -0.599 0.000 0.865 84 T HN 0.126 nan 8.240 nan 0.000 0.435 85 V N 1.194 120.944 119.914 -0.274 0.000 2.490 85 V HA -0.059 4.061 4.120 -0.001 0.000 0.250 85 V C 2.212 178.238 176.094 -0.114 0.000 1.061 85 V CA 1.449 63.678 62.300 -0.119 0.000 1.064 85 V CB -0.475 31.476 31.823 0.212 0.000 0.670 85 V HN 0.471 nan 8.190 nan 0.000 0.461 86 L N -1.636 119.516 121.223 -0.118 0.000 2.109 86 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 86 L C 2.333 179.082 176.870 -0.201 0.000 1.086 86 L CA 1.575 56.357 54.840 -0.098 0.000 0.760 86 L CB -0.556 41.414 42.059 -0.149 0.000 0.910 86 L HN 0.292 nan 8.230 nan 0.000 0.437 87 F N 0.071 119.797 119.950 -0.373 0.000 2.146 87 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 87 F C 2.323 177.891 175.800 -0.387 0.000 1.096 87 F CA 1.171 58.869 58.000 -0.503 0.000 1.275 87 F CB -0.150 38.111 39.000 -1.233 0.000 1.008 87 F HN -0.071 nan 8.300 nan 0.000 0.480 88 L N -0.326 120.730 121.223 -0.278 0.000 2.017 88 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 88 L C 2.307 179.180 176.870 0.005 0.000 1.073 88 L CA 1.317 56.017 54.840 -0.234 0.000 0.745 88 L CB -0.632 40.932 42.059 -0.824 0.000 0.894 88 L HN 0.147 nan 8.230 nan 0.000 0.432 89 I N -0.128 120.464 120.570 0.038 0.000 2.226 89 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 89 I C 2.100 178.259 176.117 0.071 0.000 1.100 89 I CA 1.575 62.975 61.300 0.167 0.000 1.374 89 I CB -0.321 37.833 38.000 0.257 0.000 1.057 89 I HN 0.284 nan 8.210 nan 0.000 0.413 90 D N 0.697 121.124 120.400 0.046 0.000 2.182 90 D HA -0.273 4.367 4.640 -0.001 0.000 0.201 90 D C 1.752 178.091 176.300 0.065 0.000 0.986 90 D CA 1.449 55.468 54.000 0.032 0.000 0.847 90 D CB 0.024 40.844 40.800 0.033 0.000 0.942 90 D HN 0.344 nan 8.370 nan 0.000 0.467 91 D N -1.158 119.316 120.400 0.123 0.000 2.149 91 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 91 D C 2.065 178.495 176.300 0.215 0.000 0.972 91 D CA 0.664 54.778 54.000 0.190 0.000 0.835 91 D CB 0.039 40.989 40.800 0.250 0.000 0.966 91 D HN 0.222 nan 8.370 nan 0.000 0.476 92 L N 0.087 121.402 121.223 0.153 0.000 2.017 92 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 92 L C 2.500 179.379 176.870 0.014 0.000 1.073 92 L CA 0.705 55.605 54.840 0.100 0.000 0.745 92 L CB -0.496 41.551 42.059 -0.021 0.000 0.894 92 L HN 0.198 nan 8.230 nan 0.000 0.432 93 L N -0.238 120.925 121.223 -0.099 0.000 2.189 93 L HA -0.255 4.085 4.340 -0.001 0.000 0.214 93 L C 2.528 179.315 176.870 -0.138 0.000 1.097 93 L CA 1.124 55.869 54.840 -0.159 0.000 0.764 93 L CB -0.568 41.392 42.059 -0.166 0.000 0.900 93 L HN 0.384 nan 8.230 nan 0.000 0.436 94 E N 0.085 120.224 120.200 -0.103 0.000 2.118 94 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 94 E C 1.566 177.958 176.600 -0.347 0.000 0.992 94 E CA 1.549 57.797 56.400 -0.253 0.000 0.804 94 E CB -0.018 29.481 29.700 -0.335 0.000 0.741 94 E HN 0.562 nan 8.360 nan 0.000 0.458 95 Y N -0.520 119.748 120.300 -0.054 0.000 2.466 95 Y HA 0.215 4.765 4.550 -0.001 0.000 0.272 95 Y C 0.601 176.470 175.900 -0.051 0.000 1.169 95 Y CA -0.063 58.015 58.100 -0.037 0.000 1.285 95 Y CB 0.165 38.614 38.460 -0.017 0.000 1.078 95 Y HN -0.036 nan 8.280 nan 0.000 0.523 96 M N -0.712 118.895 119.600 0.013 0.000 2.706 96 M HA 0.365 4.845 4.480 -0.001 0.000 0.304 96 M C 0.439 176.715 176.300 -0.041 0.000 1.217 96 M CA -0.938 54.353 55.300 -0.015 0.000 0.922 96 M CB 1.419 33.977 32.600 -0.068 0.000 1.637 96 M HN 0.000 nan 8.290 nan 0.000 0.492 97 S N -0.369 115.341 115.700 0.017 0.000 2.652 97 S HA 0.377 4.847 4.470 -0.001 0.000 0.270 97 S C 0.514 175.167 174.600 0.088 0.000 1.243 97 S CA -0.630 57.630 58.200 0.100 0.000 0.999 97 S CB 0.436 63.720 63.200 0.141 0.000 0.973 97 S HN 0.535 nan 8.310 nan 0.000 0.544 98 F N 1.158 121.108 119.950 -0.001 0.000 2.202 98 F HA -0.048 4.478 4.527 -0.001 0.000 0.301 98 F C 2.516 178.320 175.800 0.006 0.000 1.082 98 F CA 1.315 59.314 58.000 -0.001 0.000 1.313 98 F CB -0.622 38.377 39.000 -0.002 0.000 1.024 98 F HN 0.588 nan 8.300 nan 0.000 0.495 99 E N 0.462 120.785 120.200 0.205 0.000 2.072 99 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 99 E C 1.993 178.646 176.600 0.088 0.000 0.982 99 E CA 1.062 57.533 56.400 0.118 0.000 0.803 99 E CB -0.635 29.119 29.700 0.090 0.000 0.755 99 E HN 0.531 nan 8.360 nan 0.000 0.453 100 E N 0.821 121.069 120.200 0.080 0.000 2.051 100 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 100 E C 2.232 178.879 176.600 0.078 0.000 0.991 100 E CA 1.086 57.527 56.400 0.068 0.000 0.799 100 E CB -0.310 29.420 29.700 0.049 0.000 0.748 100 E HN 0.327 nan 8.360 nan 0.000 0.449 101 G N 0.685 109.502 108.800 0.029 0.000 2.421 101 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 101 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 101 G C 1.678 176.627 174.900 0.081 0.000 1.171 101 G CA 0.920 46.023 45.100 0.004 0.000 0.775 101 G HN 0.255 nan 8.290 nan 0.000 0.543 102 S N 0.718 116.456 115.700 0.063 0.000 2.355 102 S HA 0.065 4.535 4.470 -0.001 0.000 0.222 102 S C 2.672 177.312 174.600 0.067 0.000 1.031 102 S CA 1.537 59.772 58.200 0.060 0.000 0.993 102 S CB -0.454 62.778 63.200 0.054 0.000 0.859 102 S HN 0.521 nan 8.310 nan 0.000 0.453 103 A N -0.446 122.418 122.820 0.074 0.000 2.121 103 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 103 A C 1.855 179.486 177.584 0.078 0.000 1.154 103 A CA 1.256 53.327 52.037 0.056 0.000 0.679 103 A CB -0.810 18.220 19.000 0.049 0.000 0.795 103 A HN 0.785 nan 8.150 nan 0.000 0.458 104 Y N 0.757 121.055 120.300 -0.003 0.000 2.153 104 Y HA -0.138 4.412 4.550 -0.001 0.000 0.289 104 Y C 2.240 178.143 175.900 0.005 0.000 1.127 104 Y CA 2.002 60.104 58.100 0.004 0.000 1.131 104 Y CB -0.110 38.358 38.460 0.014 0.000 0.995 104 Y HN 0.291 nan 8.280 nan 0.000 0.505 105 N N 0.426 119.249 118.700 0.205 0.000 2.171 105 N HA -0.148 4.592 4.740 -0.001 0.000 0.184 105 N C 1.725 177.225 175.510 -0.017 0.000 1.021 105 N CA 1.370 54.484 53.050 0.107 0.000 0.854 105 N CB -0.375 38.188 38.487 0.128 0.000 0.994 105 N HN 0.360 nan 8.380 nan 0.000 0.426 106 E N 1.422 121.607 120.200 -0.025 0.000 2.118 106 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 106 E C 1.765 178.295 176.600 -0.117 0.000 0.992 106 E CA 1.144 57.495 56.400 -0.082 0.000 0.804 106 E CB -0.095 29.573 29.700 -0.052 0.000 0.741 106 E HN 0.346 nan 8.360 nan 0.000 0.458 107 K N -0.193 120.145 120.400 -0.103 0.000 2.097 107 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 107 K C 1.854 178.373 176.600 -0.134 0.000 1.049 107 K CA 1.262 57.476 56.287 -0.122 0.000 0.933 107 K CB -0.140 32.277 32.500 -0.138 0.000 0.717 107 K HN 0.184 nan 8.250 nan 0.000 0.442 108 L N 0.628 121.770 121.223 -0.135 0.000 2.313 108 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 108 L C 2.210 179.016 176.870 -0.106 0.000 1.119 108 L CA 0.387 55.176 54.840 -0.085 0.000 0.809 108 L CB -0.288 41.753 42.059 -0.031 0.000 0.933 108 L HN 0.187 nan 8.230 nan 0.000 0.449 109 I N 0.499 120.932 120.570 -0.228 0.000 2.163 109 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 109 I C -0.214 175.644 176.117 -0.431 0.000 1.085 109 I CA 1.609 62.595 61.300 -0.524 0.000 1.347 109 I CB -1.404 36.142 38.000 -0.755 0.000 1.044 109 I HN 0.197 nan 8.210 nan 0.000 0.408 110 P HA -0.131 nan 4.420 nan 0.000 0.217 110 P C 1.901 179.150 177.300 -0.085 0.000 1.150 110 P CA 1.459 64.454 63.100 -0.175 0.000 0.832 110 P CB 0.006 31.629 31.700 -0.129 0.000 0.787 111 I N -0.966 119.576 120.570 -0.047 0.000 2.208 111 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 111 I C 2.123 178.322 176.117 0.135 0.000 1.097 111 I CA 1.585 62.929 61.300 0.074 0.000 1.363 111 I CB -0.819 37.228 38.000 0.078 0.000 1.051 111 I HN -0.039 nan 8.210 nan 0.000 0.413 112 S N 0.485 116.180 115.700 -0.008 0.000 2.383 112 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 112 S C 1.967 176.381 174.600 -0.310 0.000 1.030 112 S CA 1.288 59.337 58.200 -0.251 0.000 1.002 112 S CB -0.286 62.682 63.200 -0.387 0.000 0.829 112 S HN 0.416 nan 8.310 nan 0.000 0.467 113 R N 0.228 120.653 120.500 -0.126 0.000 2.280 113 R HA 0.099 4.438 4.340 -0.001 0.000 0.207 113 R C 1.659 177.959 176.300 0.000 0.000 1.043 113 R CA 0.608 56.662 56.100 -0.077 0.000 1.006 113 R CB -0.202 30.078 30.300 -0.033 0.000 0.885 113 R HN 0.496 nan 8.270 nan 0.000 0.467 114 G N 1.017 109.870 108.800 0.088 0.000 2.157 114 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 114 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 114 G C 0.182 175.192 174.900 0.183 0.000 0.979 114 G CA 0.344 45.580 45.100 0.228 0.000 0.650 114 G HN 0.291 nan 8.290 nan 0.000 0.529 115 D N -0.261 120.187 120.400 0.081 0.000 2.349 115 D HA 0.316 4.956 4.640 -0.001 0.000 0.224 115 D C 0.670 176.974 176.300 0.006 0.000 1.029 115 D CA 0.774 54.793 54.000 0.031 0.000 0.879 115 D CB 0.777 41.573 40.800 -0.007 0.000 0.906 115 D HN 0.380 nan 8.370 nan 0.000 0.528 116 V N 1.448 121.364 119.914 0.003 0.000 2.697 116 V HA 0.170 4.289 4.120 -0.001 0.000 0.300 116 V C -0.041 175.959 176.094 -0.156 0.000 1.115 116 V CA -0.883 61.380 62.300 -0.061 0.000 0.912 116 V CB 2.398 34.182 31.823 -0.065 0.000 1.024 116 V HN -0.080 nan 8.190 nan 0.000 0.431 117 L N 6.611 127.690 121.223 -0.240 0.000 2.483 117 L HA 0.310 4.650 4.340 -0.001 0.000 0.275 117 L C -1.777 174.872 176.870 -0.368 0.000 1.220 117 L CA -1.072 53.477 54.840 -0.485 0.000 0.833 117 L CB 0.576 42.437 42.059 -0.331 0.000 1.102 117 L HN 0.422 nan 8.230 nan 0.000 0.490 118 P HA 0.070 nan 4.420 nan 0.000 0.284 118 P C -1.196 176.055 177.300 -0.082 0.000 1.258 118 P CA -0.527 62.480 63.100 -0.155 0.000 0.824 118 P CB 1.142 32.832 31.700 -0.017 0.000 1.038 119 D N 2.498 122.884 120.400 -0.025 0.000 2.359 119 D HA 0.023 4.662 4.640 -0.001 0.000 0.250 119 D C 1.233 177.568 176.300 0.059 0.000 1.264 119 D CA -0.175 53.819 54.000 -0.010 0.000 0.911 119 D CB 0.305 41.095 40.800 -0.016 0.000 1.056 119 D HN 0.080 nan 8.370 nan 0.000 0.499 120 R N 1.897 122.406 120.500 0.016 0.000 2.371 120 R HA -0.099 4.240 4.340 -0.001 0.000 0.226 120 R C 1.540 177.862 176.300 0.037 0.000 1.132 120 R CA 0.632 56.720 56.100 -0.019 0.000 1.027 120 R CB -0.419 29.795 30.300 -0.142 0.000 0.848 120 R HN 0.452 nan 8.270 nan 0.000 0.479 121 S N -0.754 114.985 115.700 0.064 0.000 2.524 121 S HA 0.153 4.623 4.470 -0.001 0.000 0.216 121 S C 0.973 175.626 174.600 0.089 0.000 0.987 121 S CA -0.220 58.016 58.200 0.060 0.000 0.909 121 S CB 0.201 63.408 63.200 0.011 0.000 0.781 121 S HN 0.104 nan 8.310 nan 0.000 0.521 122 I N 2.557 123.191 120.570 0.107 0.000 2.330 122 I HA 0.328 4.498 4.170 -0.001 0.000 0.286 122 I C -1.969 174.116 176.117 -0.053 0.000 1.025 122 I CA -2.564 58.739 61.300 0.005 0.000 1.197 122 I CB 1.659 39.636 38.000 -0.039 0.000 1.358 122 I HN -0.084 nan 8.210 nan 0.000 0.467 123 P HA -0.240 nan 4.420 nan 0.000 0.214 123 P C 1.881 178.873 177.300 -0.514 0.000 1.172 123 P CA 1.194 63.970 63.100 -0.540 0.000 0.925 123 P CB 0.311 31.740 31.700 -0.451 0.000 0.793 124 V N -0.067 119.676 119.914 -0.285 0.000 2.453 124 V HA -0.291 3.828 4.120 -0.001 0.000 0.252 124 V C 2.098 178.176 176.094 -0.027 0.000 1.068 124 V CA 2.022 64.318 62.300 -0.007 0.000 1.070 124 V CB -0.885 30.968 31.823 0.050 0.000 0.664 124 V HN 0.161 nan 8.190 nan 0.000 0.461 125 E N -0.697 119.451 120.200 -0.086 0.000 2.051 125 E HA -0.184 4.165 4.350 -0.001 0.000 0.189 125 E C 2.117 178.786 176.600 0.114 0.000 0.979 125 E CA 1.675 58.078 56.400 0.005 0.000 0.803 125 E CB -0.332 29.364 29.700 -0.006 0.000 0.761 125 E HN 0.972 nan 8.360 nan 0.000 0.451 126 Y N -0.013 120.336 120.300 0.082 0.000 2.395 126 Y HA 0.074 4.623 4.550 -0.001 0.000 0.293 126 Y C 1.875 177.882 175.900 0.177 0.000 1.123 126 Y CA 0.365 58.545 58.100 0.133 0.000 1.227 126 Y CB -0.558 37.937 38.460 0.057 0.000 1.012 126 Y HN -0.097 nan 8.280 nan 0.000 0.552 127 I N 0.378 120.854 120.570 -0.157 0.000 2.179 127 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 127 I C 2.281 178.499 176.117 0.169 0.000 1.088 127 I CA 1.134 62.447 61.300 0.021 0.000 1.357 127 I CB -0.327 37.659 38.000 -0.023 0.000 1.051 127 I HN 0.248 nan 8.210 nan 0.000 0.409 128 I N -0.015 120.681 120.570 0.209 0.000 2.202 128 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 128 I C 2.612 178.961 176.117 0.388 0.000 1.091 128 I CA 1.799 63.287 61.300 0.313 0.000 1.368 128 I CB -1.134 37.053 38.000 0.311 0.000 1.058 128 I HN 0.255 nan 8.210 nan 0.000 0.410 129 Y N 2.371 122.804 120.300 0.222 0.000 2.128 129 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 129 Y C 2.314 178.339 175.900 0.209 0.000 1.154 129 Y CA 1.900 60.124 58.100 0.207 0.000 1.149 129 Y CB -0.357 38.196 38.460 0.154 0.000 0.976 129 Y HN 0.222 nan 8.280 nan 0.000 0.505 130 D N -0.110 120.396 120.400 0.178 0.000 2.117 130 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 130 D C 2.204 178.509 176.300 0.008 0.000 0.982 130 D CA 1.292 55.334 54.000 0.071 0.000 0.828 130 D CB -0.603 40.317 40.800 0.201 0.000 0.967 130 D HN 0.394 nan 8.370 nan 0.000 0.464 131 L N -0.383 120.853 121.223 0.020 0.000 1.989 131 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 131 L C 1.990 178.733 176.870 -0.213 0.000 1.071 131 L CA 1.742 56.524 54.840 -0.097 0.000 0.749 131 L CB -0.937 41.037 42.059 -0.141 0.000 0.890 131 L HN 0.095 nan 8.230 nan 0.000 0.431 132 W N 0.030 121.257 121.300 -0.121 0.000 2.402 132 W HA -0.095 4.564 4.660 -0.000 0.000 0.286 132 W C 2.546 178.940 176.519 -0.208 0.000 1.221 132 W CA 0.932 58.170 57.345 -0.179 0.000 1.257 132 W CB -0.068 29.318 29.460 -0.124 0.000 1.120 132 W HN 0.171 nan 8.180 nan 0.000 0.551 133 E N 0.080 120.245 120.200 -0.059 0.000 2.047 133 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 133 E C 2.291 178.862 176.600 -0.049 0.000 0.987 133 E CA 1.875 58.196 56.400 -0.133 0.000 0.799 133 E CB -0.960 28.557 29.700 -0.306 0.000 0.752 133 E HN 0.321 nan 8.360 nan 0.000 0.449 134 S N 0.878 116.566 115.700 -0.020 0.000 2.370 134 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 134 S C 2.197 176.768 174.600 -0.047 0.000 1.033 134 S CA 1.326 59.577 58.200 0.084 0.000 1.011 134 S CB -0.421 62.927 63.200 0.246 0.000 0.852 134 S HN 0.143 nan 8.310 nan 0.000 0.457 135 M N 0.768 120.162 119.600 -0.344 0.000 2.117 135 M HA -0.036 4.444 4.480 -0.001 0.000 0.262 135 M C 2.765 178.954 176.300 -0.185 0.000 1.065 135 M CA 1.695 56.613 55.300 -0.638 0.000 1.114 135 M CB -0.342 31.767 32.600 -0.819 0.000 1.361 135 M HN 0.272 nan 8.290 nan 0.000 0.408 136 R N 0.170 120.635 120.500 -0.059 0.000 2.096 136 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 136 R C 2.249 178.568 176.300 0.032 0.000 1.127 136 R CA 1.560 57.673 56.100 0.021 0.000 0.968 136 R CB -0.358 29.963 30.300 0.035 0.000 0.861 136 R HN 0.405 nan 8.270 nan 0.000 0.440 137 A N -0.742 122.100 122.820 0.037 0.000 1.933 137 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 137 A C 1.859 179.495 177.584 0.087 0.000 1.175 137 A CA 1.809 53.884 52.037 0.064 0.000 0.628 137 A CB -0.601 18.451 19.000 0.088 0.000 0.814 137 A HN 0.486 nan 8.150 nan 0.000 0.444 138 H N -1.376 117.713 119.070 0.032 0.000 2.317 138 H HA 0.051 4.607 4.556 -0.001 0.000 0.304 138 H C -0.167 175.167 175.328 0.010 0.000 1.067 138 H CA 1.542 57.628 56.048 0.064 0.000 1.352 138 H CB 0.326 30.174 29.762 0.142 0.000 1.398 138 H HN 0.346 nan 8.280 nan 0.000 0.510 139 D N -0.979 119.486 120.400 0.108 0.000 2.472 139 D HA 0.076 4.716 4.640 -0.001 0.000 0.248 139 D C 0.703 177.054 176.300 0.087 0.000 1.271 139 D CA -0.263 53.767 54.000 0.051 0.000 0.888 139 D CB 0.418 41.240 40.800 0.036 0.000 1.337 139 D HN 0.149 nan 8.370 nan 0.000 0.526 140 R N 2.254 122.782 120.500 0.047 0.000 2.113 140 R HA -0.176 4.163 4.340 -0.001 0.000 0.244 140 R C 1.599 177.932 176.300 0.055 0.000 1.142 140 R CA 2.274 58.403 56.100 0.048 0.000 0.953 140 R CB -0.108 30.207 30.300 0.025 0.000 0.860 140 R HN 0.464 nan 8.270 nan 0.000 0.438 141 E N -0.670 119.555 120.200 0.041 0.000 2.047 141 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 141 E C 1.933 178.571 176.600 0.063 0.000 0.987 141 E CA 1.664 58.085 56.400 0.036 0.000 0.799 141 E CB -0.055 29.655 29.700 0.016 0.000 0.752 141 E HN 0.396 nan 8.360 nan 0.000 0.449 142 M N -0.245 119.414 119.600 0.098 0.000 2.319 142 M HA -0.056 4.424 4.480 -0.001 0.000 0.265 142 M C 2.287 178.765 176.300 0.297 0.000 1.068 142 M CA 0.993 56.402 55.300 0.181 0.000 1.118 142 M CB 0.064 32.748 32.600 0.139 0.000 1.395 142 M HN 0.166 nan 8.290 nan 0.000 0.435 143 A N 0.333 123.308 122.820 0.258 0.000 1.929 143 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 143 A C 1.678 179.328 177.584 0.111 0.000 1.176 143 A CA 1.547 53.645 52.037 0.101 0.000 0.628 143 A CB -0.471 18.575 19.000 0.077 0.000 0.816 143 A HN 0.318 nan 8.150 nan 0.000 0.444 144 D N -0.396 120.048 120.400 0.074 0.000 2.178 144 D HA -0.125 4.515 4.640 -0.001 0.000 0.202 144 D C 1.857 178.144 176.300 -0.022 0.000 0.974 144 D CA 1.046 55.052 54.000 0.011 0.000 0.841 144 D CB -0.187 40.617 40.800 0.007 0.000 0.953 144 D HN 0.433 nan 8.370 nan 0.000 0.478 145 E N 1.067 121.273 120.200 0.010 0.000 2.204 145 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 145 E C 2.007 178.582 176.600 -0.040 0.000 0.989 145 E CA 0.416 56.810 56.400 -0.010 0.000 0.824 145 E CB 0.015 29.725 29.700 0.017 0.000 0.756 145 E HN 0.496 nan 8.360 nan 0.000 0.477 146 I N -2.460 118.087 120.570 -0.037 0.000 3.793 146 I HA 0.055 4.225 4.170 -0.001 0.000 0.315 146 I C 1.952 177.988 176.117 -0.135 0.000 1.275 146 I CA -0.093 61.164 61.300 -0.071 0.000 1.214 146 I CB -0.212 37.712 38.000 -0.126 0.000 1.018 146 I HN -0.098 nan 8.210 nan 0.000 0.439 147 L N 1.063 122.111 121.223 -0.291 0.000 1.989 147 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 147 L C 2.803 179.052 176.870 -1.035 0.000 1.071 147 L CA 1.535 55.849 54.840 -0.877 0.000 0.749 147 L CB -0.530 41.096 42.059 -0.721 0.000 0.890 147 L HN 0.243 nan 8.230 nan 0.000 0.431 148 E N -0.486 119.450 120.200 -0.440 0.000 2.106 148 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 148 E C -0.191 176.334 176.600 -0.125 0.000 0.984 148 E CA 1.158 57.445 56.400 -0.188 0.000 0.806 148 E CB -1.412 28.261 29.700 -0.044 0.000 0.750 148 E HN 0.407 nan 8.360 nan 0.000 0.458 149 P HA -0.090 nan 4.420 nan 0.000 0.217 149 P C 1.800 179.087 177.300 -0.022 0.000 1.150 149 P CA 0.842 63.910 63.100 -0.052 0.000 0.832 149 P CB 0.063 31.727 31.700 -0.060 0.000 0.787 150 V N -1.223 118.624 119.914 -0.111 0.000 2.307 150 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 150 V C 2.184 178.385 176.094 0.178 0.000 1.045 150 V CA 1.717 64.017 62.300 0.001 0.000 1.024 150 V CB -1.331 30.485 31.823 -0.011 0.000 0.651 150 V HN -0.042 nan 8.190 nan 0.000 0.449 151 F N -0.625 119.354 119.950 0.050 0.000 2.171 151 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 151 F C 2.227 178.050 175.800 0.038 0.000 1.090 151 F CA 0.609 58.620 58.000 0.019 0.000 1.293 151 F CB -1.129 37.844 39.000 -0.044 0.000 1.013 151 F HN 0.042 nan 8.300 nan 0.000 0.486 152 L N -1.149 120.210 121.223 0.227 0.000 2.042 152 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 152 L C 2.527 179.481 176.870 0.141 0.000 1.076 152 L CA 1.684 56.610 54.840 0.142 0.000 0.749 152 L CB -0.536 41.582 42.059 0.099 0.000 0.893 152 L HN 0.154 nan 8.230 nan 0.000 0.432 153 F N 0.398 120.370 119.950 0.035 0.000 2.146 153 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 153 F C 2.383 178.201 175.800 0.030 0.000 1.096 153 F CA 1.576 59.581 58.000 0.010 0.000 1.275 153 F CB -0.159 38.828 39.000 -0.021 0.000 1.008 153 F HN -0.010 nan 8.300 nan 0.000 0.480 154 M N -0.293 119.375 119.600 0.112 0.000 2.159 154 M HA -0.180 4.300 4.480 -0.001 0.000 0.263 154 M C 2.288 178.545 176.300 -0.072 0.000 1.063 154 M CA 1.668 56.975 55.300 0.013 0.000 1.110 154 M CB -0.423 32.292 32.600 0.192 0.000 1.374 154 M HN 0.031 nan 8.290 nan 0.000 0.411 155 R N 0.236 120.725 120.500 -0.018 0.000 2.066 155 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 155 R C 2.388 178.644 176.300 -0.072 0.000 1.131 155 R CA 1.456 57.539 56.100 -0.027 0.000 0.955 155 R CB -0.528 29.777 30.300 0.008 0.000 0.851 155 R HN 0.375 nan 8.270 nan 0.000 0.432 156 A N 1.687 124.440 122.820 -0.112 0.000 1.986 156 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 156 A C 1.793 179.265 177.584 -0.187 0.000 1.171 156 A CA 1.701 53.660 52.037 -0.129 0.000 0.640 156 A CB -0.590 18.324 19.000 -0.142 0.000 0.811 156 A HN 0.557 nan 8.150 nan 0.000 0.451 157 Q N -0.292 119.312 119.800 -0.327 0.000 2.431 157 Q HA 0.018 4.357 4.340 -0.001 0.000 0.210 157 Q C 0.340 176.228 176.000 -0.185 0.000 0.958 157 Q CA 1.124 56.744 55.803 -0.304 0.000 0.957 157 Q CB -0.643 27.832 28.738 -0.438 0.000 1.007 157 Q HN 0.578 nan 8.270 nan 0.000 0.511 158 T N -3.785 110.706 114.554 -0.105 0.000 3.541 158 T HA 0.238 4.587 4.350 -0.001 0.000 0.309 158 T C -0.894 173.879 174.700 0.121 0.000 0.973 158 T CA -0.664 61.404 62.100 -0.054 0.000 0.993 158 T CB 0.133 68.978 68.868 -0.039 0.000 1.206 158 T HN 0.035 nan 8.240 nan 0.000 0.489 159 D N 2.190 122.659 120.400 0.116 0.000 2.217 159 D HA 0.549 5.189 4.640 -0.001 0.000 0.248 159 D C 0.328 176.771 176.300 0.239 0.000 1.008 159 D CA -0.810 53.284 54.000 0.157 0.000 0.914 159 D CB 1.255 42.107 40.800 0.085 0.000 1.182 159 D HN 0.495 nan 8.370 nan 0.000 0.451 160 R N -0.860 119.744 120.500 0.173 0.000 2.573 160 R HA 0.609 4.949 4.340 -0.001 0.000 0.272 160 R C -0.328 176.016 176.300 0.075 0.000 1.009 160 R CA -0.863 55.311 56.100 0.123 0.000 1.059 160 R CB 0.502 30.743 30.300 -0.098 0.000 1.112 160 R HN 0.426 nan 8.270 nan 0.000 0.517 161 T N -0.549 114.046 114.554 0.068 0.000 2.919 161 T HA 0.142 4.492 4.350 -0.001 0.000 0.302 161 T C 0.210 174.914 174.700 0.006 0.000 1.031 161 T CA -0.802 61.324 62.100 0.043 0.000 1.127 161 T CB 0.779 69.674 68.868 0.045 0.000 0.952 161 T HN 0.789 nan 8.240 nan 0.000 0.540 162 R N 2.305 122.799 120.500 -0.009 0.000 2.587 162 R HA 0.576 4.916 4.340 -0.001 0.000 0.283 162 R C 0.119 176.397 176.300 -0.036 0.000 1.472 162 R CA -0.540 55.548 56.100 -0.020 0.000 1.578 162 R CB -0.194 30.099 30.300 -0.012 0.000 1.130 162 R HN 0.896 nan 8.270 nan 0.000 0.602 163 A N 3.289 126.091 122.820 -0.029 0.000 2.561 163 A HA 0.230 4.550 4.320 -0.001 0.000 0.234 163 A C -0.042 177.525 177.584 -0.027 0.000 1.055 163 A CA 0.328 52.348 52.037 -0.029 0.000 0.756 163 A CB 0.155 19.146 19.000 -0.015 0.000 0.986 163 A HN 0.909 nan 8.150 nan 0.000 0.505 164 R N 1.935 122.418 120.500 -0.029 0.000 2.741 164 R HA 0.439 4.779 4.340 -0.001 0.000 0.276 164 R C -3.342 172.947 176.300 -0.017 0.000 1.028 164 R CA -1.209 54.877 56.100 -0.022 0.000 0.865 164 R CB 0.097 30.381 30.300 -0.026 0.000 1.268 164 R HN 0.445 nan 8.270 nan 0.000 0.475 165 P HA 0.197 nan 4.420 nan 0.000 0.266 165 P C -0.964 176.337 177.300 0.002 0.000 1.215 165 P CA 0.071 63.170 63.100 -0.002 0.000 0.763 165 P CB 0.345 32.046 31.700 0.002 0.000 0.806 166 M N 2.809 122.416 119.600 0.012 0.000 2.142 166 M HA 0.529 5.009 4.480 -0.001 0.000 0.299 166 M C 0.167 176.498 176.300 0.051 0.000 0.960 166 M CA -0.233 55.086 55.300 0.033 0.000 0.920 166 M CB 1.518 34.142 32.600 0.041 0.000 1.541 166 M HN 0.474 nan 8.290 nan 0.000 0.429 167 G N 2.195 111.030 108.800 0.057 0.000 2.525 167 G HA2 0.337 4.296 3.960 -0.001 0.000 0.287 167 G HA3 0.337 4.296 3.960 -0.001 0.000 0.287 167 G C 0.293 175.252 174.900 0.099 0.000 1.350 167 G CA -0.708 44.425 45.100 0.056 0.000 1.039 167 G HN 0.752 nan 8.290 nan 0.000 0.513 168 L N 0.609 121.882 121.223 0.083 0.000 1.989 168 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 168 L C 2.836 179.814 176.870 0.180 0.000 1.071 168 L CA 2.941 57.855 54.840 0.123 0.000 0.749 168 L CB -1.019 41.090 42.059 0.084 0.000 0.890 168 L HN 0.592 nan 8.230 nan 0.000 0.431 169 G N -1.258 107.622 108.800 0.133 0.000 2.446 169 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 169 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 169 G C 1.524 176.502 174.900 0.129 0.000 1.168 169 G CA 0.678 45.855 45.100 0.128 0.000 0.771 169 G HN 0.611 nan 8.290 nan 0.000 0.551 170 G N -0.279 108.592 108.800 0.118 0.000 2.418 170 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 170 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 170 G C 1.655 176.635 174.900 0.134 0.000 1.158 170 G CA 1.131 46.292 45.100 0.102 0.000 0.771 170 G HN 0.461 nan 8.290 nan 0.000 0.545 171 Y N 1.095 121.437 120.300 0.070 0.000 2.181 171 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 171 Y C 2.572 178.561 175.900 0.148 0.000 1.146 171 Y CA 1.436 59.599 58.100 0.104 0.000 1.164 171 Y CB -0.159 38.348 38.460 0.078 0.000 0.982 171 Y HN 0.112 nan 8.280 nan 0.000 0.515 172 L N -0.017 121.324 121.223 0.195 0.000 2.056 172 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 172 L C 2.626 179.481 176.870 -0.025 0.000 1.078 172 L CA 1.558 56.447 54.840 0.082 0.000 0.749 172 L CB -0.685 41.479 42.059 0.175 0.000 0.901 172 L HN 0.234 nan 8.230 nan 0.000 0.433 173 E N 0.176 120.395 120.200 0.032 0.000 2.085 173 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 173 E C 2.112 178.722 176.600 0.016 0.000 0.994 173 E CA 1.629 58.041 56.400 0.021 0.000 0.801 173 E CB -0.242 29.490 29.700 0.054 0.000 0.743 173 E HN 0.537 nan 8.360 nan 0.000 0.453 174 Y N 0.983 121.206 120.300 -0.129 0.000 2.145 174 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 174 Y C 2.259 178.046 175.900 -0.190 0.000 1.145 174 Y CA 1.699 59.707 58.100 -0.155 0.000 1.148 174 Y CB 0.083 38.423 38.460 -0.198 0.000 0.981 174 Y HN -0.041 nan 8.280 nan 0.000 0.507 175 R N 0.942 121.277 120.500 -0.274 0.000 2.189 175 R HA -0.123 4.217 4.340 -0.001 0.000 0.223 175 R C 1.803 177.969 176.300 -0.223 0.000 1.092 175 R CA 1.234 57.149 56.100 -0.310 0.000 0.989 175 R CB -0.611 29.523 30.300 -0.277 0.000 0.876 175 R HN 0.609 nan 8.270 nan 0.000 0.457 176 E N 0.358 120.449 120.200 -0.181 0.000 2.204 176 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 176 E C 1.138 177.664 176.600 -0.124 0.000 0.990 176 E CA 0.838 57.153 56.400 -0.141 0.000 0.821 176 E CB 0.044 29.680 29.700 -0.107 0.000 0.750 176 E HN 0.260 nan 8.360 nan 0.000 0.477 177 R N 0.908 121.307 120.500 -0.169 0.000 2.468 177 R HA 0.084 4.423 4.340 -0.001 0.000 0.280 177 R C -0.329 175.851 176.300 -0.201 0.000 0.963 177 R CA -0.227 55.779 56.100 -0.156 0.000 1.083 177 R CB 0.155 30.372 30.300 -0.138 0.000 1.200 177 R HN 0.038 nan 8.270 nan 0.000 0.541 178 D N 0.842 121.106 120.400 -0.227 0.000 2.531 178 D HA -0.083 4.557 4.640 -0.001 0.000 0.239 178 D C 1.597 177.850 176.300 -0.079 0.000 1.144 178 D CA 0.084 53.968 54.000 -0.193 0.000 0.869 178 D CB 1.229 41.950 40.800 -0.132 0.000 1.160 178 D HN 0.003 nan 8.370 nan 0.000 0.484 179 V N 2.205 122.097 119.914 -0.035 0.000 2.809 179 V HA 0.085 4.205 4.120 -0.001 0.000 0.256 179 V C 1.888 178.063 176.094 0.134 0.000 1.080 179 V CA 1.518 63.851 62.300 0.054 0.000 1.102 179 V CB -0.701 31.172 31.823 0.084 0.000 0.705 179 V HN 0.598 nan 8.190 nan 0.000 0.475 180 G N 0.691 109.584 108.800 0.155 0.000 2.404 180 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.215 180 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.215 180 G C 1.576 176.438 174.900 -0.063 0.000 1.174 180 G CA 0.728 45.879 45.100 0.085 0.000 0.780 180 G HN 0.459 nan 8.290 nan 0.000 0.537 181 K N 0.791 121.178 120.400 -0.021 0.000 2.211 181 K HA 0.019 4.339 4.320 -0.001 0.000 0.203 181 K C 2.148 178.748 176.600 0.000 0.000 1.050 181 K CA 0.747 57.026 56.287 -0.013 0.000 0.945 181 K CB -0.286 32.218 32.500 0.007 0.000 0.732 181 K HN 0.460 nan 8.250 nan 0.000 0.451 182 E N 0.616 120.815 120.200 -0.001 0.000 2.072 182 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 182 E C 1.863 178.461 176.600 -0.003 0.000 0.985 182 E CA 0.474 56.882 56.400 0.012 0.000 0.801 182 E CB -0.077 29.629 29.700 0.010 0.000 0.750 182 E HN 0.032 nan 8.360 nan 0.000 0.452 183 L N 1.081 122.277 121.223 -0.045 0.000 2.012 183 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 183 L C 1.963 178.785 176.870 -0.079 0.000 1.073 183 L CA 1.675 56.450 54.840 -0.108 0.000 0.748 183 L CB -0.510 41.381 42.059 -0.280 0.000 0.891 183 L HN 0.159 nan 8.230 nan 0.000 0.431 184 L N -0.653 120.539 121.223 -0.052 0.000 2.012 184 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 184 L C 2.680 179.652 176.870 0.169 0.000 1.073 184 L CA 1.342 56.244 54.840 0.103 0.000 0.748 184 L CB -1.006 41.090 42.059 0.062 0.000 0.891 184 L HN 0.424 nan 8.230 nan 0.000 0.431 185 A N -0.082 122.811 122.820 0.122 0.000 1.933 185 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 185 A C 2.506 180.174 177.584 0.140 0.000 1.175 185 A CA 1.710 53.847 52.037 0.166 0.000 0.628 185 A CB -0.623 18.500 19.000 0.204 0.000 0.814 185 A HN 0.419 nan 8.150 nan 0.000 0.444 186 A N -0.738 122.118 122.820 0.060 0.000 1.930 186 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 186 A C 2.076 179.639 177.584 -0.035 0.000 1.175 186 A CA 1.635 53.682 52.037 0.016 0.000 0.627 186 A CB -0.491 18.499 19.000 -0.017 0.000 0.815 186 A HN 0.651 nan 8.150 nan 0.000 0.443 187 L N -0.908 120.248 121.223 -0.112 0.000 2.217 187 L HA 0.014 4.354 4.340 -0.001 0.000 0.211 187 L C 2.304 178.897 176.870 -0.461 0.000 1.107 187 L CA 1.913 56.609 54.840 -0.240 0.000 0.783 187 L CB -0.458 41.454 42.059 -0.245 0.000 0.919 187 L HN 0.515 nan 8.230 nan 0.000 0.442 188 M N -1.073 118.218 119.600 -0.514 0.000 2.132 188 M HA -0.216 4.264 4.480 -0.001 0.000 0.263 188 M C 2.382 178.576 176.300 -0.176 0.000 1.065 188 M CA 1.597 56.559 55.300 -0.563 0.000 1.122 188 M CB -0.148 32.385 32.600 -0.112 0.000 1.365 188 M HN 0.217 nan 8.290 nan 0.000 0.411 189 R N -0.713 119.786 120.500 -0.003 0.000 2.081 189 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 189 R C 2.110 178.412 176.300 0.003 0.000 1.131 189 R CA 1.953 58.087 56.100 0.056 0.000 0.960 189 R CB -0.663 29.684 30.300 0.078 0.000 0.856 189 R HN 0.423 nan 8.270 nan 0.000 0.436 190 F N 1.427 121.294 119.950 -0.138 0.000 2.102 190 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 190 F C 2.191 177.907 175.800 -0.140 0.000 1.105 190 F CA 1.602 59.517 58.000 -0.141 0.000 1.239 190 F CB -0.186 38.699 39.000 -0.190 0.000 0.991 190 F HN -0.143 nan 8.300 nan 0.000 0.474 191 S N 0.369 116.014 115.700 -0.091 0.000 2.419 191 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 191 S C 1.763 176.266 174.600 -0.161 0.000 1.016 191 S CA 1.558 59.662 58.200 -0.159 0.000 0.974 191 S CB -0.345 62.724 63.200 -0.218 0.000 0.786 191 S HN 0.436 nan 8.310 nan 0.000 0.492 192 M N 0.220 119.743 119.600 -0.128 0.000 2.428 192 M HA 0.217 4.696 4.480 -0.001 0.000 0.239 192 M C 1.353 177.608 176.300 -0.076 0.000 1.121 192 M CA 0.217 55.480 55.300 -0.062 0.000 1.019 192 M CB 0.245 32.841 32.600 -0.006 0.000 1.485 192 M HN 0.399 nan 8.290 nan 0.000 0.484 193 G N 1.977 110.686 108.800 -0.152 0.000 2.203 193 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.263 193 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.263 193 G C -0.024 174.833 174.900 -0.072 0.000 1.012 193 G CA -0.079 44.939 45.100 -0.137 0.000 0.749 193 G HN 0.455 nan 8.290 nan 0.000 0.512 194 L N 0.423 121.620 121.223 -0.044 0.000 2.295 194 L HA 0.272 4.612 4.340 -0.001 0.000 0.288 194 L C 0.683 177.536 176.870 -0.028 0.000 1.079 194 L CA -0.059 54.773 54.840 -0.012 0.000 0.830 194 L CB 0.648 42.731 42.059 0.041 0.000 1.200 194 L HN 0.081 nan 8.230 nan 0.000 0.438 195 K N 5.154 125.534 120.400 -0.033 0.000 2.244 195 K HA 0.382 4.701 4.320 -0.001 0.000 0.263 195 K C -0.846 175.726 176.600 -0.047 0.000 1.103 195 K CA -0.704 55.561 56.287 -0.037 0.000 0.966 195 K CB 0.722 33.203 32.500 -0.031 0.000 1.429 195 K HN 0.318 nan 8.250 nan 0.000 0.434 196 L N 1.512 122.690 121.223 -0.075 0.000 2.375 196 L HA 0.156 4.496 4.340 -0.001 0.000 0.271 196 L C 0.842 177.665 176.870 -0.079 0.000 1.107 196 L CA -0.136 54.648 54.840 -0.093 0.000 0.806 196 L CB 1.045 42.998 42.059 -0.177 0.000 1.146 196 L HN 0.463 nan 8.230 nan 0.000 0.447 197 S N 1.077 116.739 115.700 -0.064 0.000 2.565 197 S HA 0.351 4.820 4.470 -0.001 0.000 0.276 197 S C -1.887 172.678 174.600 -0.058 0.000 1.326 197 S CA -0.999 57.170 58.200 -0.050 0.000 1.045 197 S CB 0.935 64.114 63.200 -0.036 0.000 0.918 197 S HN 0.486 nan 8.310 nan 0.000 0.505 198 P HA -0.146 nan 4.420 nan 0.000 0.217 198 P C 1.481 178.755 177.300 -0.043 0.000 1.151 198 P CA 1.566 64.638 63.100 -0.046 0.000 0.849 198 P CB -0.111 31.570 31.700 -0.033 0.000 0.787 199 S N -0.254 115.425 115.700 -0.034 0.000 2.365 199 S HA -0.174 4.296 4.470 -0.001 0.000 0.221 199 S C 1.409 175.990 174.600 -0.031 0.000 1.037 199 S CA 1.312 59.495 58.200 -0.027 0.000 1.060 199 S CB -0.976 62.212 63.200 -0.021 0.000 0.974 199 S HN 0.245 nan 8.310 nan 0.000 0.427 200 E N 0.540 120.717 120.200 -0.038 0.000 2.359 200 E HA 0.226 4.575 4.350 -0.001 0.000 0.187 200 E C 0.979 177.540 176.600 -0.066 0.000 1.081 200 E CA -0.039 56.338 56.400 -0.039 0.000 0.929 200 E CB 0.177 29.859 29.700 -0.031 0.000 1.086 200 E HN 0.281 nan 8.360 nan 0.000 0.462 201 L N -0.206 120.968 121.223 -0.081 0.000 2.435 201 L HA 0.064 4.403 4.340 -0.001 0.000 0.195 201 L C 2.133 178.966 176.870 -0.062 0.000 1.072 201 L CA 0.943 55.711 54.840 -0.121 0.000 0.833 201 L CB -0.214 41.758 42.059 -0.144 0.000 1.081 201 L HN -0.081 nan 8.230 nan 0.000 0.485 202 Q N 0.032 119.805 119.800 -0.046 0.000 2.268 202 Q HA -0.268 4.071 4.340 -0.001 0.000 0.210 202 Q C 2.113 178.106 176.000 -0.011 0.000 0.988 202 Q CA 1.702 57.491 55.803 -0.024 0.000 0.883 202 Q CB -0.221 28.505 28.738 -0.020 0.000 0.911 202 Q HN 0.247 nan 8.270 nan 0.000 0.430 203 R N -0.541 119.951 120.500 -0.014 0.000 2.275 203 R HA 0.014 4.353 4.340 -0.001 0.000 0.199 203 R C 0.735 177.045 176.300 0.016 0.000 0.989 203 R CA 1.048 57.148 56.100 -0.001 0.000 1.016 203 R CB 0.099 30.397 30.300 -0.004 0.000 0.918 203 R HN 0.221 nan 8.270 nan 0.000 0.473 204 V N -2.061 117.867 119.914 0.024 0.000 3.043 204 V HA 0.398 4.518 4.120 -0.001 0.000 0.357 204 V C 1.301 177.443 176.094 0.080 0.000 1.372 204 V CA -0.474 61.868 62.300 0.070 0.000 1.214 204 V CB 0.155 32.061 31.823 0.138 0.000 1.224 204 V HN 0.039 nan 8.190 nan 0.000 0.507 205 R N 0.791 121.318 120.500 0.045 0.000 2.073 205 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 205 R C 2.120 178.447 176.300 0.046 0.000 1.134 205 R CA 2.279 58.403 56.100 0.041 0.000 0.952 205 R CB -0.070 30.243 30.300 0.022 0.000 0.850 205 R HN 0.640 nan 8.270 nan 0.000 0.433 206 E N 0.407 120.633 120.200 0.043 0.000 2.110 206 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 206 E C 2.038 178.674 176.600 0.060 0.000 0.988 206 E CA 1.010 57.435 56.400 0.042 0.000 0.804 206 E CB -0.045 29.680 29.700 0.042 0.000 0.745 206 E HN 0.331 nan 8.360 nan 0.000 0.458 207 I N 1.383 122.003 120.570 0.083 0.000 2.179 207 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 207 I C 1.868 178.065 176.117 0.134 0.000 1.088 207 I CA 1.019 62.396 61.300 0.128 0.000 1.357 207 I CB -0.299 37.782 38.000 0.136 0.000 1.051 207 I HN 0.063 nan 8.210 nan 0.000 0.409 208 D N 1.106 121.582 120.400 0.128 0.000 2.123 208 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 208 D C 2.228 178.554 176.300 0.043 0.000 0.992 208 D CA 1.633 55.699 54.000 0.111 0.000 0.833 208 D CB -0.106 40.767 40.800 0.123 0.000 0.954 208 D HN 0.343 nan 8.370 nan 0.000 0.455 209 A N 0.948 123.778 122.820 0.017 0.000 1.898 209 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 209 A C 2.011 179.538 177.584 -0.096 0.000 1.181 209 A CA 1.470 53.483 52.037 -0.039 0.000 0.620 209 A CB -0.715 18.265 19.000 -0.035 0.000 0.819 209 A HN 0.241 nan 8.150 nan 0.000 0.442 210 N N -0.257 118.403 118.700 -0.066 0.000 2.149 210 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 210 N C 1.936 177.385 175.510 -0.102 0.000 1.019 210 N CA 1.775 54.748 53.050 -0.128 0.000 0.857 210 N CB -0.353 38.154 38.487 0.034 0.000 0.997 210 N HN 0.548 nan 8.380 nan 0.000 0.426 211 C N 0.018 119.315 119.300 -0.005 0.000 2.476 211 C HA 0.032 4.491 4.460 -0.001 0.000 0.278 211 C C 3.213 178.214 174.990 0.018 0.000 1.274 211 C CA 1.365 60.391 59.018 0.013 0.000 1.713 211 C CB -1.382 26.360 27.740 0.004 0.000 2.039 211 C HN 0.552 nan 8.230 nan 0.000 0.484 212 S N 0.032 115.721 115.700 -0.018 0.000 2.370 212 S HA -0.257 4.212 4.470 -0.001 0.000 0.226 212 S C 2.084 176.649 174.600 -0.059 0.000 1.033 212 S CA 2.224 60.410 58.200 -0.024 0.000 1.011 212 S CB -0.550 62.620 63.200 -0.050 0.000 0.852 212 S HN 0.756 nan 8.310 nan 0.000 0.457 213 K N -0.093 120.201 120.400 -0.177 0.000 2.026 213 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 213 K C 2.353 178.813 176.600 -0.233 0.000 1.048 213 K CA 1.626 57.715 56.287 -0.329 0.000 0.929 213 K CB -0.459 31.622 32.500 -0.698 0.000 0.713 213 K HN 0.540 nan 8.250 nan 0.000 0.439 214 H N 1.004 119.939 119.070 -0.224 0.000 2.321 214 H HA -0.116 4.440 4.556 -0.001 0.000 0.300 214 H C 2.013 177.431 175.328 0.150 0.000 1.087 214 H CA 2.000 58.116 56.048 0.115 0.000 1.319 214 H CB -0.144 29.730 29.762 0.187 0.000 1.379 214 H HN 0.185 nan 8.280 nan 0.000 0.501 215 L N 0.033 121.449 121.223 0.322 0.000 2.017 215 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 215 L C 2.908 179.909 176.870 0.219 0.000 1.073 215 L CA 1.425 56.439 54.840 0.290 0.000 0.745 215 L CB -0.518 41.673 42.059 0.221 0.000 0.894 215 L HN 0.160 nan 8.230 nan 0.000 0.432 216 S N -0.510 115.278 115.700 0.147 0.000 2.368 216 S HA -0.136 4.334 4.470 -0.001 0.000 0.225 216 S C 2.031 176.737 174.600 0.178 0.000 1.030 216 S CA 1.238 59.527 58.200 0.149 0.000 0.999 216 S CB -0.264 62.981 63.200 0.075 0.000 0.844 216 S HN 0.163 nan 8.310 nan 0.000 0.459 217 V N 1.369 121.379 119.914 0.160 0.000 2.427 217 V HA -0.085 4.035 4.120 -0.001 0.000 0.248 217 V C 2.260 178.375 176.094 0.034 0.000 1.051 217 V CA 1.116 63.510 62.300 0.155 0.000 1.048 217 V CB -0.581 31.415 31.823 0.288 0.000 0.666 217 V HN 0.319 nan 8.190 nan 0.000 0.456 218 V N 0.695 120.622 119.914 0.022 0.000 2.358 218 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 218 V C 2.346 178.545 176.094 0.175 0.000 1.047 218 V CA 1.960 64.256 62.300 -0.007 0.000 1.035 218 V CB -0.784 31.084 31.823 0.075 0.000 0.658 218 V HN 0.573 nan 8.190 nan 0.000 0.452 219 N N 0.436 119.291 118.700 0.258 0.000 2.069 219 N HA -0.171 4.568 4.740 -0.001 0.000 0.191 219 N C 1.554 177.110 175.510 0.077 0.000 1.031 219 N CA 1.717 54.967 53.050 0.332 0.000 0.852 219 N CB -0.595 38.135 38.487 0.406 0.000 1.018 219 N HN 0.443 nan 8.380 nan 0.000 0.423 220 D N 0.963 121.401 120.400 0.063 0.000 2.116 220 D HA -0.116 4.523 4.640 -0.001 0.000 0.193 220 D C 2.119 178.362 176.300 -0.096 0.000 0.998 220 D CA 0.640 54.636 54.000 -0.006 0.000 0.836 220 D CB -0.439 40.381 40.800 0.033 0.000 0.951 220 D HN 0.281 nan 8.370 nan 0.000 0.449 221 I N -0.393 120.079 120.570 -0.163 0.000 2.194 221 I HA -0.312 3.858 4.170 -0.001 0.000 0.246 221 I C 1.839 177.723 176.117 -0.388 0.000 1.093 221 I CA 1.281 62.377 61.300 -0.340 0.000 1.355 221 I CB -0.209 37.438 38.000 -0.588 0.000 1.046 221 I HN 0.073 nan 8.210 nan 0.000 0.413 222 Y N -0.326 119.892 120.300 -0.136 0.000 2.500 222 Y HA -0.036 4.514 4.550 -0.001 0.000 0.270 222 Y C 2.583 178.293 175.900 -0.316 0.000 1.134 222 Y CA 0.692 58.729 58.100 -0.106 0.000 1.293 222 Y CB -0.021 38.469 38.460 0.050 0.000 1.063 222 Y HN 0.171 nan 8.280 nan 0.000 0.534 223 S N -1.872 113.531 115.700 -0.495 0.000 2.556 223 S HA -0.089 4.381 4.470 -0.001 0.000 0.216 223 S C 1.640 176.067 174.600 -0.289 0.000 0.970 223 S CA -0.256 57.503 58.200 -0.735 0.000 0.912 223 S CB -0.692 61.866 63.200 -1.071 0.000 0.790 223 S HN 0.464 nan 8.310 nan 0.000 0.504 224 Y N 3.221 123.360 120.300 -0.269 0.000 2.097 224 Y HA -0.171 4.378 4.550 -0.001 0.000 0.282 224 Y C 2.289 178.082 175.900 -0.179 0.000 1.152 224 Y CA 2.295 60.272 58.100 -0.205 0.000 1.136 224 Y CB -0.356 37.996 38.460 -0.181 0.000 0.975 224 Y HN 0.182 nan 8.280 nan 0.000 0.498 225 E N 0.570 120.686 120.200 -0.139 0.000 2.070 225 E HA -0.266 4.084 4.350 -0.001 0.000 0.197 225 E C 2.172 178.616 176.600 -0.261 0.000 1.004 225 E CA 1.676 57.965 56.400 -0.184 0.000 0.805 225 E CB -0.474 29.212 29.700 -0.023 0.000 0.744 225 E HN 0.523 nan 8.360 nan 0.000 0.451 226 K N 0.841 121.117 120.400 -0.206 0.000 2.057 226 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 226 K C 2.126 178.378 176.600 -0.580 0.000 1.050 226 K CA 1.220 57.383 56.287 -0.207 0.000 0.935 226 K CB 0.022 32.500 32.500 -0.037 0.000 0.715 226 K HN 0.031 nan 8.250 nan 0.000 0.439 227 E N 0.289 120.148 120.200 -0.569 0.000 2.085 227 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 227 E C 0.047 176.083 176.600 -0.940 0.000 0.994 227 E CA 0.400 56.374 56.400 -0.711 0.000 0.801 227 E CB 0.012 29.470 29.700 -0.403 0.000 0.743 227 E HN 0.103 nan 8.360 nan 0.000 0.453 228 L N 1.056 121.804 121.223 -0.791 0.000 2.433 228 L HA -0.046 4.294 4.340 -0.001 0.000 0.275 228 L C -0.089 176.588 176.870 -0.322 0.000 1.128 228 L CA 0.787 55.277 54.840 -0.583 0.000 0.875 228 L CB -0.394 41.244 42.059 -0.701 0.000 1.171 228 L HN 0.298 nan 8.230 nan 0.000 0.463 229 Y N 0.590 120.818 120.300 -0.120 0.000 2.919 229 Y HA 0.002 4.552 4.550 -0.001 0.000 0.339 229 Y C 0.616 176.490 175.900 -0.043 0.000 0.897 229 Y CA -0.066 57.993 58.100 -0.068 0.000 0.902 229 Y CB -0.734 37.695 38.460 -0.053 0.000 1.387 229 Y HN 0.491 nan 8.280 nan 0.000 0.528 242 C N 2.708 122.043 119.300 0.058 0.000 2.298 242 C HA 0.582 5.042 4.460 -0.001 0.000 0.451 242 C C 0.712 175.770 174.990 0.113 0.000 1.028 242 C CA 0.249 59.331 59.018 0.108 0.000 1.324 242 C CB -0.990 26.860 27.740 0.184 0.000 1.534 242 C HN 0.737 nan 8.230 nan 0.000 0.528 243 T N 0.964 115.439 114.554 -0.131 0.000 2.916 243 T HA 0.333 4.683 4.350 -0.001 0.000 0.305 243 T C 1.077 175.417 174.700 -0.601 0.000 1.119 243 T CA 0.214 62.158 62.100 -0.260 0.000 1.008 243 T CB 1.549 70.407 68.868 -0.016 0.000 1.129 243 T HN 0.598 nan 8.240 nan 0.000 0.480 244 S N 2.517 117.774 115.700 -0.738 0.000 2.419 244 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 244 S C 1.950 176.377 174.600 -0.289 0.000 1.019 244 S CA 1.554 59.435 58.200 -0.531 0.000 0.982 244 S CB -0.804 62.297 63.200 -0.166 0.000 0.789 244 S HN 0.565 nan 8.310 nan 0.000 0.490 245 V N 2.342 122.102 119.914 -0.257 0.000 2.261 245 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 245 V C 2.971 178.875 176.094 -0.317 0.000 1.047 245 V CA 2.263 64.367 62.300 -0.327 0.000 1.015 245 V CB -0.991 30.526 31.823 -0.510 0.000 0.642 245 V HN 0.638 nan 8.190 nan 0.000 0.446 246 Q N -0.313 119.362 119.800 -0.209 0.000 2.079 246 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 246 Q C 2.219 178.151 176.000 -0.113 0.000 0.974 246 Q CA 1.913 57.656 55.803 -0.100 0.000 0.840 246 Q CB -0.171 28.596 28.738 0.049 0.000 0.898 246 Q HN 0.645 nan 8.270 nan 0.000 0.430 247 I N 0.483 120.961 120.570 -0.154 0.000 2.179 247 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 247 I C 2.316 178.373 176.117 -0.100 0.000 1.088 247 I CA 0.679 61.903 61.300 -0.127 0.000 1.357 247 I CB -0.253 37.640 38.000 -0.179 0.000 1.051 247 I HN 0.317 nan 8.210 nan 0.000 0.409 248 L N 1.159 122.309 121.223 -0.121 0.000 2.056 248 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 248 L C 2.553 179.367 176.870 -0.093 0.000 1.078 248 L CA 2.046 56.830 54.840 -0.093 0.000 0.749 248 L CB -0.794 41.206 42.059 -0.100 0.000 0.901 248 L HN 0.182 nan 8.230 nan 0.000 0.433 249 A N -1.111 121.635 122.820 -0.123 0.000 1.940 249 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 249 A C 2.187 179.728 177.584 -0.071 0.000 1.176 249 A CA 1.994 53.964 52.037 -0.111 0.000 0.631 249 A CB -0.519 18.391 19.000 -0.150 0.000 0.814 249 A HN 0.684 nan 8.150 nan 0.000 0.446 250 Q N -0.944 118.819 119.800 -0.061 0.000 2.137 250 Q HA -0.097 4.243 4.340 -0.001 0.000 0.198 250 Q C 1.910 177.891 176.000 -0.032 0.000 0.960 250 Q CA 1.208 56.988 55.803 -0.038 0.000 0.847 250 Q CB -0.107 28.613 28.738 -0.030 0.000 0.915 250 Q HN 0.743 nan 8.270 nan 0.000 0.448 251 E N 0.403 120.582 120.200 -0.036 0.000 2.150 251 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 251 E C 1.473 178.058 176.600 -0.025 0.000 0.985 251 E CA 0.920 57.305 56.400 -0.024 0.000 0.814 251 E CB 0.096 29.785 29.700 -0.018 0.000 0.752 251 E HN 0.270 nan 8.360 nan 0.000 0.466 252 A N 0.780 123.579 122.820 -0.035 0.000 2.267 252 A HA 0.006 4.325 4.320 -0.001 0.000 0.213 252 A C 0.318 177.882 177.584 -0.033 0.000 1.192 252 A CA 0.178 52.194 52.037 -0.034 0.000 0.851 252 A CB 0.402 19.377 19.000 -0.042 0.000 0.881 252 A HN 0.161 nan 8.150 nan 0.000 0.494 253 D N -0.548 119.832 120.400 -0.034 0.000 2.705 253 D HA -0.124 4.515 4.640 -0.001 0.000 0.240 253 D C -0.062 176.217 176.300 -0.035 0.000 1.137 253 D CA 1.079 55.061 54.000 -0.030 0.000 0.677 253 D CB -1.697 39.090 40.800 -0.022 0.000 1.049 253 D HN 0.967 nan 8.370 nan 0.000 0.427 254 V N -2.569 117.317 119.914 -0.047 0.000 3.155 254 V HA 0.882 5.002 4.120 -0.001 0.000 0.313 254 V C 0.996 177.052 176.094 -0.063 0.000 1.162 254 V CA -0.158 62.111 62.300 -0.051 0.000 1.048 254 V CB 1.614 33.402 31.823 -0.058 0.000 1.092 254 V HN 0.306 nan 8.190 nan 0.000 0.447 255 T N -1.044 113.473 114.554 -0.062 0.000 2.813 255 T HA 0.522 4.872 4.350 -0.001 0.000 0.297 255 T C 1.346 175.972 174.700 -0.124 0.000 1.036 255 T CA 0.260 62.319 62.100 -0.070 0.000 1.044 255 T CB 1.028 69.864 68.868 -0.053 0.000 0.993 255 T HN 1.667 nan 8.240 nan 0.000 0.535 256 A N 0.532 123.256 122.820 -0.161 0.000 1.972 256 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 256 A C 2.341 179.751 177.584 -0.289 0.000 1.169 256 A CA 1.053 52.884 52.037 -0.343 0.000 0.635 256 A CB -0.739 17.927 19.000 -0.556 0.000 0.810 256 A HN 0.861 nan 8.150 nan 0.000 0.446 257 E N 0.014 120.116 120.200 -0.164 0.000 2.072 257 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 257 E C 2.380 178.912 176.600 -0.113 0.000 0.985 257 E CA 1.206 57.531 56.400 -0.124 0.000 0.801 257 E CB -0.650 29.010 29.700 -0.067 0.000 0.750 257 E HN 0.561 nan 8.360 nan 0.000 0.452 258 A N 1.543 124.303 122.820 -0.100 0.000 1.908 258 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 258 A C 2.436 179.959 177.584 -0.102 0.000 1.181 258 A CA 2.237 54.223 52.037 -0.084 0.000 0.627 258 A CB -0.663 18.294 19.000 -0.072 0.000 0.818 258 A HN 0.269 nan 8.150 nan 0.000 0.445 259 A N -0.068 122.667 122.820 -0.141 0.000 1.883 259 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 259 A C 2.107 179.593 177.584 -0.165 0.000 1.186 259 A CA 1.940 53.881 52.037 -0.161 0.000 0.624 259 A CB -0.495 18.373 19.000 -0.220 0.000 0.822 259 A HN 0.572 nan 8.150 nan 0.000 0.444 260 K N -0.633 119.650 120.400 -0.195 0.000 2.063 260 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 260 K C 2.308 178.871 176.600 -0.062 0.000 1.048 260 K CA 1.552 57.729 56.287 -0.182 0.000 0.928 260 K CB -0.233 32.141 32.500 -0.211 0.000 0.713 260 K HN 0.410 nan 8.250 nan 0.000 0.442 261 R N 0.539 121.021 120.500 -0.030 0.000 2.091 261 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 261 R C 2.347 178.654 176.300 0.012 0.000 1.136 261 R CA 1.367 57.481 56.100 0.024 0.000 0.959 261 R CB -0.503 29.786 30.300 -0.018 0.000 0.856 261 R HN 0.028 nan 8.270 nan 0.000 0.437 262 V N 1.477 121.366 119.914 -0.041 0.000 2.358 262 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 262 V C 2.291 178.337 176.094 -0.080 0.000 1.047 262 V CA 1.511 63.774 62.300 -0.062 0.000 1.035 262 V CB -0.373 31.405 31.823 -0.075 0.000 0.658 262 V HN 0.274 nan 8.190 nan 0.000 0.452 263 L N -1.500 119.670 121.223 -0.088 0.000 2.141 263 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 263 L C 2.292 179.099 176.870 -0.104 0.000 1.094 263 L CA 1.645 56.411 54.840 -0.124 0.000 0.763 263 L CB -0.464 41.516 42.059 -0.131 0.000 0.908 263 L HN 0.268 nan 8.230 nan 0.000 0.437 264 F N -0.684 119.178 119.950 -0.147 0.000 2.186 264 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 264 F C 2.306 178.012 175.800 -0.157 0.000 1.090 264 F CA 0.708 58.632 58.000 -0.127 0.000 1.307 264 F CB 0.184 39.129 39.000 -0.092 0.000 1.019 264 F HN -0.212 nan 8.300 nan 0.000 0.489 265 V N 0.020 119.961 119.914 0.045 0.000 2.427 265 V HA -0.365 3.755 4.120 -0.001 0.000 0.248 265 V C 2.227 178.211 176.094 -0.183 0.000 1.051 265 V CA 1.844 64.105 62.300 -0.066 0.000 1.048 265 V CB -0.486 31.288 31.823 -0.082 0.000 0.666 265 V HN 0.387 nan 8.190 nan 0.000 0.456 266 M N -0.840 118.579 119.600 -0.301 0.000 2.108 266 M HA -0.243 4.236 4.480 -0.001 0.000 0.261 266 M C 2.258 178.044 176.300 -0.856 0.000 1.066 266 M CA 2.081 56.989 55.300 -0.654 0.000 1.107 266 M CB -0.383 31.747 32.600 -0.783 0.000 1.356 266 M HN 0.463 nan 8.290 nan 0.000 0.406 267 C N -0.013 119.017 119.300 -0.449 0.000 2.425 267 C HA -0.101 4.359 4.460 -0.001 0.000 0.277 267 C C 2.571 177.596 174.990 0.057 0.000 1.280 267 C CA 0.651 59.605 59.018 -0.106 0.000 1.744 267 C CB -1.245 26.428 27.740 -0.112 0.000 1.989 267 C HN 0.501 nan 8.230 nan 0.000 0.491 268 R N 1.084 121.569 120.500 -0.025 0.000 2.148 268 R HA -0.034 4.306 4.340 -0.001 0.000 0.227 268 R C 1.861 178.114 176.300 -0.079 0.000 1.103 268 R CA 0.870 56.944 56.100 -0.044 0.000 0.983 268 R CB -0.660 29.600 30.300 -0.067 0.000 0.874 268 R HN 0.611 nan 8.270 nan 0.000 0.451 269 E N -0.711 119.391 120.200 -0.163 0.000 2.152 269 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 269 E C 1.792 178.395 176.600 0.007 0.000 0.983 269 E CA 0.503 56.819 56.400 -0.140 0.000 0.818 269 E CB -0.068 29.484 29.700 -0.247 0.000 0.758 269 E HN 0.355 nan 8.360 nan 0.000 0.467 270 W N 1.565 122.915 121.300 0.085 0.000 2.467 270 W HA -0.016 4.643 4.660 -0.000 0.000 0.275 270 W C 1.796 178.375 176.519 0.100 0.000 1.239 270 W CA 0.411 57.832 57.345 0.128 0.000 1.266 270 W CB -0.480 29.103 29.460 0.206 0.000 1.112 270 W HN 0.235 nan 8.180 nan 0.000 0.576 271 E N 0.061 120.365 120.200 0.173 0.000 2.072 271 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 271 E C 2.117 178.713 176.600 -0.006 0.000 0.982 271 E CA 0.994 57.283 56.400 -0.186 0.000 0.803 271 E CB -0.572 28.670 29.700 -0.763 0.000 0.755 271 E HN 0.022 nan 8.360 nan 0.000 0.453 272 L N 1.497 122.727 121.223 0.011 0.000 2.083 272 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 272 L C 2.324 179.269 176.870 0.125 0.000 1.083 272 L CA 1.706 56.580 54.840 0.058 0.000 0.752 272 L CB -0.301 41.772 42.059 0.023 0.000 0.899 272 L HN -0.083 nan 8.230 nan 0.000 0.433 273 R N -1.713 118.888 120.500 0.169 0.000 2.096 273 R HA -0.258 4.082 4.340 -0.001 0.000 0.235 273 R C 2.430 178.847 176.300 0.196 0.000 1.127 273 R CA 1.676 57.888 56.100 0.186 0.000 0.968 273 R CB -0.442 30.010 30.300 0.254 0.000 0.861 273 R HN 0.645 nan 8.270 nan 0.000 0.440 274 H N 0.303 119.472 119.070 0.165 0.000 2.319 274 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 274 H C 1.947 177.358 175.328 0.139 0.000 1.092 274 H CA 2.431 58.576 56.048 0.163 0.000 1.302 274 H CB -0.008 29.904 29.762 0.250 0.000 1.373 274 H HN 0.333 nan 8.280 nan 0.000 0.497 275 Q N -0.102 119.813 119.800 0.193 0.000 2.124 275 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 275 Q C 2.579 178.585 176.000 0.011 0.000 0.977 275 Q CA 1.577 57.433 55.803 0.088 0.000 0.850 275 Q CB -0.043 28.797 28.738 0.169 0.000 0.901 275 Q HN 0.490 nan 8.270 nan 0.000 0.429 276 L N 0.242 121.489 121.223 0.040 0.000 2.046 276 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 276 L C 2.265 179.134 176.870 -0.000 0.000 1.077 276 L CA 0.972 55.827 54.840 0.026 0.000 0.747 276 L CB -0.354 41.733 42.059 0.047 0.000 0.896 276 L HN 0.264 nan 8.230 nan 0.000 0.432 277 L N -1.184 120.029 121.223 -0.017 0.000 2.141 277 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 277 L C 2.418 179.243 176.870 -0.075 0.000 1.094 277 L CA 0.635 55.455 54.840 -0.034 0.000 0.763 277 L CB -0.367 41.676 42.059 -0.026 0.000 0.908 277 L HN 0.085 nan 8.230 nan 0.000 0.437 278 V N -0.208 119.618 119.914 -0.146 0.000 2.379 278 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 278 V C 2.713 178.772 176.094 -0.059 0.000 1.044 278 V CA 1.589 63.807 62.300 -0.137 0.000 1.036 278 V CB -0.665 31.026 31.823 -0.219 0.000 0.664 278 V HN 0.436 nan 8.190 nan 0.000 0.453 279 A N 0.276 123.072 122.820 -0.040 0.000 1.865 279 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 279 A C 2.375 179.954 177.584 -0.008 0.000 1.191 279 A CA 2.260 54.289 52.037 -0.013 0.000 0.623 279 A CB -0.657 18.342 19.000 -0.001 0.000 0.826 279 A HN 0.459 nan 8.150 nan 0.000 0.444 280 R N -1.038 119.458 120.500 -0.007 0.000 2.139 280 R HA -0.173 4.167 4.340 -0.001 0.000 0.243 280 R C 1.977 178.276 176.300 -0.002 0.000 1.145 280 R CA 1.605 57.705 56.100 -0.000 0.000 0.976 280 R CB -0.417 29.886 30.300 0.004 0.000 0.866 280 R HN 0.455 nan 8.270 nan 0.000 0.449 281 L N 0.271 121.489 121.223 -0.008 0.000 1.961 281 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 281 L C 2.084 178.954 176.870 -0.001 0.000 1.072 281 L CA 2.182 57.020 54.840 -0.004 0.000 0.749 281 L CB -0.710 41.344 42.059 -0.008 0.000 0.889 281 L HN 0.118 nan 8.230 nan 0.000 0.432 282 S N 0.059 115.757 115.700 -0.003 0.000 2.392 282 S HA -0.267 4.203 4.470 -0.001 0.000 0.232 282 S C 2.001 176.603 174.600 0.002 0.000 1.041 282 S CA 1.229 59.429 58.200 0.001 0.000 1.026 282 S CB -0.915 62.285 63.200 -0.000 0.000 0.845 282 S HN 0.623 nan 8.310 nan 0.000 0.465 283 A N 1.461 124.282 122.820 0.002 0.000 2.121 283 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 283 A C 1.899 179.486 177.584 0.004 0.000 1.154 283 A CA 1.215 53.254 52.037 0.003 0.000 0.679 283 A CB -0.234 18.769 19.000 0.004 0.000 0.795 283 A HN 0.802 nan 8.150 nan 0.000 0.458 284 E N -1.292 118.910 120.200 0.004 0.000 2.720 284 E HA 0.456 4.805 4.350 -0.001 0.000 0.260 284 E C 1.059 177.661 176.600 0.003 0.000 0.967 284 E CA 0.032 56.434 56.400 0.004 0.000 1.055 284 E CB -0.192 29.510 29.700 0.004 0.000 2.411 284 E HN 0.211 nan 8.360 nan 0.000 0.570 289 P HA -0.014 nan 4.420 nan 0.000 0.214 289 P C 1.497 178.817 177.300 0.033 0.000 1.163 289 P CA 1.814 64.927 63.100 0.021 0.000 0.889 289 P CB -0.157 31.551 31.700 0.013 0.000 0.790 290 G N -0.126 108.690 108.800 0.027 0.000 2.480 290 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 290 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 290 G C 1.530 176.480 174.900 0.084 0.000 1.200 290 G CA 0.731 45.855 45.100 0.040 0.000 0.782 290 G HN 0.211 nan 8.290 nan 0.000 0.554 291 L N 0.758 122.022 121.223 0.068 0.000 2.127 291 L HA -0.115 4.225 4.340 -0.001 0.000 0.211 291 L C 3.406 180.358 176.870 0.136 0.000 1.089 291 L CA 0.986 55.898 54.840 0.119 0.000 0.757 291 L CB -0.404 41.696 42.059 0.067 0.000 0.899 291 L HN 0.344 nan 8.230 nan 0.000 0.434 292 A N -0.048 122.821 122.820 0.082 0.000 1.898 292 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 292 A C 2.537 180.168 177.584 0.078 0.000 1.181 292 A CA 1.610 53.685 52.037 0.063 0.000 0.620 292 A CB -0.579 18.444 19.000 0.040 0.000 0.819 292 A HN 0.394 nan 8.150 nan 0.000 0.442 293 A N -1.509 121.366 122.820 0.091 0.000 1.898 293 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 293 A C 2.143 179.804 177.584 0.129 0.000 1.181 293 A CA 1.620 53.714 52.037 0.095 0.000 0.620 293 A CB -0.801 18.249 19.000 0.084 0.000 0.819 293 A HN 0.690 nan 8.150 nan 0.000 0.442 294 Y N 1.212 121.533 120.300 0.036 0.000 2.114 294 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 294 Y C 2.529 178.468 175.900 0.066 0.000 1.143 294 Y CA 2.452 60.578 58.100 0.044 0.000 1.135 294 Y CB -0.499 37.979 38.460 0.031 0.000 0.980 294 Y HN 0.204 nan 8.280 nan 0.000 0.499 295 V N -1.013 118.936 119.914 0.059 0.000 2.594 295 V HA -0.222 3.898 4.120 -0.001 0.000 0.253 295 V C 2.031 178.122 176.094 -0.004 0.000 1.069 295 V CA 2.269 64.574 62.300 0.008 0.000 1.082 295 V CB -0.897 30.970 31.823 0.074 0.000 0.680 295 V HN 0.568 nan 8.190 nan 0.000 0.469 296 E N 1.374 121.566 120.200 -0.013 0.000 2.107 296 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 296 E C 2.229 178.793 176.600 -0.061 0.000 0.982 296 E CA 1.172 57.538 56.400 -0.057 0.000 0.809 296 E CB -0.538 29.175 29.700 0.023 0.000 0.756 296 E HN 0.659 nan 8.360 nan 0.000 0.459 297 G N 1.308 110.107 108.800 -0.002 0.000 2.422 297 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 297 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 297 G C 1.569 176.440 174.900 -0.048 0.000 1.146 297 G CA 0.456 45.594 45.100 0.064 0.000 0.769 297 G HN 0.197 nan 8.290 nan 0.000 0.547 298 L N -0.000 121.083 121.223 -0.234 0.000 2.141 298 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 298 L C 2.723 179.395 176.870 -0.330 0.000 1.094 298 L CA 1.218 55.903 54.840 -0.258 0.000 0.763 298 L CB -0.294 41.582 42.059 -0.305 0.000 0.908 298 L HN 0.345 nan 8.230 nan 0.000 0.437 299 E N -0.177 119.724 120.200 -0.499 0.000 2.106 299 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 299 E C 2.106 178.314 176.600 -0.652 0.000 0.984 299 E CA 1.215 57.099 56.400 -0.860 0.000 0.806 299 E CB -0.039 28.968 29.700 -1.156 0.000 0.750 299 E HN 0.508 nan 8.360 nan 0.000 0.458 300 Y N 0.757 120.887 120.300 -0.283 0.000 2.373 300 Y HA -0.125 4.425 4.550 -0.001 0.000 0.293 300 Y C 2.523 178.323 175.900 -0.168 0.000 1.129 300 Y CA 1.003 58.993 58.100 -0.184 0.000 1.226 300 Y CB 0.163 38.556 38.460 -0.111 0.000 1.000 300 Y HN 0.096 nan 8.280 nan 0.000 0.549 301 Q N -0.362 119.431 119.800 -0.012 0.000 2.046 301 Q HA -0.207 4.133 4.340 -0.001 0.000 0.200 301 Q C 2.268 178.224 176.000 -0.073 0.000 0.975 301 Q CA 1.545 57.325 55.803 -0.039 0.000 0.836 301 Q CB -0.192 28.596 28.738 0.083 0.000 0.896 301 Q HN 0.558 nan 8.270 nan 0.000 0.428 302 M N 0.490 120.053 119.600 -0.061 0.000 2.065 302 M HA -0.196 4.283 4.480 -0.001 0.000 0.259 302 M C 2.520 178.891 176.300 0.120 0.000 1.069 302 M CA 1.957 57.260 55.300 0.005 0.000 1.110 302 M CB -0.343 32.136 32.600 -0.202 0.000 1.328 302 M HN 0.222 nan 8.290 nan 0.000 0.405 303 S N -0.229 115.518 115.700 0.079 0.000 2.368 303 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 303 S C 2.042 176.667 174.600 0.042 0.000 1.029 303 S CA 1.085 59.361 58.200 0.127 0.000 0.988 303 S CB -1.339 61.919 63.200 0.097 0.000 0.838 303 S HN 0.550 nan 8.310 nan 0.000 0.462 304 G N 2.455 111.209 108.800 -0.078 0.000 2.402 304 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 304 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 304 G C 1.449 176.155 174.900 -0.324 0.000 1.162 304 G CA 0.780 45.741 45.100 -0.232 0.000 0.777 304 G HN 0.609 nan 8.290 nan 0.000 0.539 305 N N 0.723 119.203 118.700 -0.366 0.000 2.149 305 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 305 N C 2.095 177.742 175.510 0.229 0.000 1.019 305 N CA 1.574 54.593 53.050 -0.052 0.000 0.857 305 N CB -0.150 38.443 38.487 0.176 0.000 0.997 305 N HN 0.560 nan 8.380 nan 0.000 0.426 306 E N 0.208 120.516 120.200 0.180 0.000 2.047 306 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 306 E C 2.195 178.834 176.600 0.064 0.000 0.987 306 E CA 0.623 57.140 56.400 0.194 0.000 0.799 306 E CB -0.104 29.764 29.700 0.281 0.000 0.752 306 E HN 0.253 nan 8.360 nan 0.000 0.449 307 L N 0.168 121.424 121.223 0.055 0.000 2.046 307 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 307 L C 2.024 178.887 176.870 -0.012 0.000 1.077 307 L CA 1.934 56.774 54.840 0.001 0.000 0.747 307 L CB -0.730 41.336 42.059 0.012 0.000 0.896 307 L HN 0.405 nan 8.230 nan 0.000 0.432 308 W N 0.072 121.308 121.300 -0.106 0.000 2.355 308 W HA -0.198 4.461 4.660 -0.000 0.000 0.309 308 W C 2.545 179.017 176.519 -0.079 0.000 1.206 308 W CA 2.086 59.392 57.345 -0.064 0.000 1.284 308 W CB -0.533 28.955 29.460 0.048 0.000 1.145 308 W HN 0.125 nan 8.180 nan 0.000 0.502 309 S N 0.348 116.033 115.700 -0.025 0.000 2.400 309 S HA -0.274 4.196 4.470 -0.001 0.000 0.232 309 S C 1.578 175.859 174.600 -0.531 0.000 1.025 309 S CA 1.794 59.869 58.200 -0.208 0.000 0.993 309 S CB -0.468 62.856 63.200 0.207 0.000 0.808 309 S HN 0.502 nan 8.310 nan 0.000 0.478 310 Q N 0.155 119.537 119.800 -0.696 0.000 2.378 310 Q HA -0.002 4.338 4.340 -0.001 0.000 0.205 310 Q C 2.008 177.810 176.000 -0.330 0.000 0.954 310 Q CA 1.396 56.776 55.803 -0.703 0.000 0.901 310 Q CB -0.067 28.368 28.738 -0.505 0.000 0.981 310 Q HN 0.753 nan 8.270 nan 0.000 0.483 311 T N -4.469 109.872 114.554 -0.356 0.000 2.955 311 T HA 0.051 4.401 4.350 -0.001 0.000 0.251 311 T C 0.978 175.464 174.700 -0.357 0.000 1.002 311 T CA -0.077 61.856 62.100 -0.277 0.000 0.970 311 T CB 0.253 69.000 68.868 -0.201 0.000 1.091 311 T HN -0.040 nan 8.240 nan 0.000 0.495 312 T N 2.107 116.277 114.554 -0.641 0.000 2.928 312 T HA 0.276 4.625 4.350 -0.001 0.000 0.305 312 T C 1.094 175.535 174.700 -0.431 0.000 1.035 312 T CA -0.265 61.404 62.100 -0.718 0.000 1.145 312 T CB 0.003 67.968 68.868 -1.506 0.000 0.963 312 T HN 0.312 nan 8.240 nan 0.000 0.545 313 L N 4.246 125.304 121.223 -0.275 0.000 2.551 313 L HA 0.081 4.421 4.340 -0.001 0.000 0.228 313 L C 2.805 179.614 176.870 -0.102 0.000 1.153 313 L CA 0.535 55.290 54.840 -0.143 0.000 0.851 313 L CB -0.327 41.672 42.059 -0.099 0.000 0.959 313 L HN 0.711 nan 8.230 nan 0.000 0.451 314 R N -0.051 120.328 120.500 -0.202 0.000 2.152 314 R HA -0.179 4.160 4.340 -0.001 0.000 0.232 314 R C 1.153 177.492 176.300 0.064 0.000 1.117 314 R CA 1.457 57.499 56.100 -0.096 0.000 0.981 314 R CB -0.006 30.194 30.300 -0.166 0.000 0.870 314 R HN 0.437 nan 8.270 nan 0.000 0.451 315 Y N -0.758 119.509 120.300 -0.055 0.000 2.555 315 Y HA 0.192 4.741 4.550 -0.001 0.000 0.259 315 Y C 0.435 176.329 175.900 -0.011 0.000 1.179 315 Y CA -0.925 57.161 58.100 -0.024 0.000 1.230 315 Y CB 0.860 39.292 38.460 -0.046 0.000 1.146 315 Y HN -0.054 nan 8.280 nan 0.000 0.526 316 S N 1.388 117.161 115.700 0.120 0.000 2.537 316 S HA 0.343 4.813 4.470 -0.001 0.000 0.275 316 S C 0.388 175.040 174.600 0.087 0.000 1.272 316 S CA -0.821 57.426 58.200 0.078 0.000 1.050 316 S CB 0.344 63.564 63.200 0.032 0.000 0.961 316 S HN 0.236 nan 8.310 nan 0.000 0.496 317 V N 0.000 119.959 119.914 0.075 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 317 V CA 0.000 62.349 62.300 0.082 0.000 1.235 317 V CB 0.000 31.861 31.823 0.064 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556