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 1hxj_1_B DATA FIRST_RESID 11 DATA SEQUENCE SEIPQRDWFP SDFTFGAATS AYQIEGAWNE DGKGESNWDH FCHNHPERIL DATA SEQUENCE DGSNSDIGAN SYHMYKTDVR LLKEMGMDAY RFSISWPRIL PKGTKEGGIN DATA SEQUENCE PDGIKYYRNL INLLLENGIE PYVTIFHWDV PQALEEKYGG FLDKSHKSIV DATA SEQUENCE EDYTYFAKVC FDNFGDKVKN WLTFNEPQTF TSFSYGTGVF APGRcSPGLD DATA SEQUENCE cAYPTGNSLV EPYTAGHNIL LAHAEAVDLY NKHYKRDDTR IGLAFDVMGR DATA SEQUENCE VPYGTSFLDK QAEERSWDIN LGWFLEPVVR GDYPFSMRSL ARERLPFFKD DATA SEQUENCE EQKEKLAGSY NMLGLNYYTS RFSKNIDISP NYSPVLNTDD AYASQEVNGP DATA SEQUENCE DGKPIGPPMG NPWIYMYPEG LKDLLMIMKN KYGNPPIYIT ENGIGDVDTK DATA SEQUENCE ETPLPMEAAL NDYKRLDYIQ RHIATLKESI DLGSNVQGYF AWSLLDNFEW DATA SEQUENCE FAGFTERYGI VYVDRNNNCT RYMKESAKWL KEFNTAKKPS KK 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.785 174.600 0.309 0.000 1.055 11 S CA 0.000 58.304 58.200 0.173 0.000 1.107 11 S CB 0.000 63.285 63.200 0.142 0.000 0.593 12 E N 1.618 121.982 120.200 0.274 0.000 2.465 12 E HA 0.258 4.609 4.350 0.002 0.000 0.191 12 E C 0.056 176.921 176.600 0.441 0.000 1.053 12 E CA 0.137 56.797 56.400 0.434 0.000 0.869 12 E CB -0.064 29.773 29.700 0.229 0.000 0.977 12 E HN 0.588 nan 8.360 nan 0.000 0.483 13 I N 3.372 124.058 120.570 0.193 0.000 2.452 13 I HA 0.070 4.241 4.170 0.002 0.000 0.287 13 I C -2.130 173.784 176.117 -0.338 0.000 1.079 13 I CA -1.909 59.387 61.300 -0.006 0.000 1.387 13 I CB 0.328 38.347 38.000 0.031 0.000 1.404 13 I HN -0.331 nan 8.210 nan 0.000 0.522 14 P HA -0.078 nan 4.420 nan 0.000 0.263 14 P C -0.912 176.030 177.300 -0.597 0.000 1.168 14 P CA 0.341 62.771 63.100 -1.117 0.000 0.759 14 P CB 0.372 31.990 31.700 -0.136 0.000 0.782 15 Q N 2.177 121.251 119.800 -1.209 0.000 2.377 15 Q HA 0.276 4.617 4.340 0.002 0.000 0.271 15 Q C 0.894 176.557 176.000 -0.562 0.000 1.077 15 Q CA -0.833 54.573 55.803 -0.661 0.000 0.820 15 Q CB 1.738 30.185 28.738 -0.485 0.000 1.347 15 Q HN 0.184 nan 8.270 nan 0.000 0.444 16 R N 1.713 121.624 120.500 -0.983 0.000 2.127 16 R HA -0.153 4.188 4.340 0.002 0.000 0.238 16 R C 0.789 177.036 176.300 -0.088 0.000 1.134 16 R CA 2.231 57.863 56.100 -0.781 0.000 0.975 16 R CB -0.197 29.569 30.300 -0.891 0.000 0.865 16 R HN 0.699 nan 8.270 nan 0.000 0.447 17 D N -1.657 118.702 120.400 -0.069 0.000 2.378 17 D HA -0.145 4.496 4.640 0.002 0.000 0.227 17 D C 0.921 177.331 176.300 0.184 0.000 1.012 17 D CA 0.285 54.328 54.000 0.071 0.000 0.905 17 D CB -0.584 40.244 40.800 0.047 0.000 0.895 17 D HN 0.241 nan 8.370 nan 0.000 0.532 18 W N 0.185 121.412 121.300 -0.121 0.000 2.584 18 W HA 0.210 4.871 4.660 0.002 0.000 0.264 18 W C 0.118 176.257 176.519 -0.633 0.000 1.264 18 W CA -0.282 56.825 57.345 -0.396 0.000 1.306 18 W CB -0.490 28.622 29.460 -0.580 0.000 1.110 18 W HN -0.148 nan 8.180 nan 0.000 0.606 19 F N 0.078 120.117 119.950 0.149 0.000 2.507 19 F HA 0.442 4.970 4.527 0.002 0.000 0.327 19 F C -1.609 174.232 175.800 0.069 0.000 1.068 19 F CA -3.153 54.834 58.000 -0.022 0.000 0.965 19 F CB -0.352 38.471 39.000 -0.294 0.000 1.192 19 F HN -0.497 nan 8.300 nan 0.000 0.476 20 P HA -0.040 nan 4.420 nan 0.000 0.269 20 P C 0.715 178.184 177.300 0.280 0.000 1.211 20 P CA 0.338 63.585 63.100 0.245 0.000 0.781 20 P CB 0.656 32.515 31.700 0.264 0.000 0.877 21 S N 0.651 116.469 115.700 0.197 0.000 2.400 21 S HA -0.204 4.268 4.470 0.002 0.000 0.232 21 S C 1.531 176.252 174.600 0.202 0.000 1.025 21 S CA 1.664 59.969 58.200 0.176 0.000 0.993 21 S CB -0.722 62.550 63.200 0.119 0.000 0.808 21 S HN 0.562 nan 8.310 nan 0.000 0.478 22 D N -0.704 119.820 120.400 0.206 0.000 2.347 22 D HA -0.012 4.629 4.640 0.002 0.000 0.213 22 D C 0.262 176.690 176.300 0.214 0.000 0.985 22 D CA -0.137 53.976 54.000 0.188 0.000 0.879 22 D CB -0.103 40.789 40.800 0.153 0.000 0.919 22 D HN 0.358 nan 8.370 nan 0.000 0.526 23 F N 1.384 121.406 119.950 0.120 0.000 2.626 23 F HA -0.008 4.520 4.527 0.002 0.000 0.354 23 F C 0.496 176.295 175.800 -0.002 0.000 1.168 23 F CA 0.714 58.741 58.000 0.045 0.000 1.368 23 F CB 0.742 39.788 39.000 0.076 0.000 1.092 23 F HN -0.321 nan 8.300 nan 0.000 0.612 24 T N 5.739 120.005 114.554 -0.479 0.000 2.807 24 T HA 0.515 4.866 4.350 0.002 0.000 0.279 24 T C -1.261 173.089 174.700 -0.584 0.000 0.993 24 T CA -0.246 61.667 62.100 -0.311 0.000 0.970 24 T CB 0.561 69.326 68.868 -0.172 0.000 0.950 24 T HN 0.246 nan 8.240 nan 0.000 0.441 25 F N 1.553 121.417 119.950 -0.142 0.000 2.518 25 F HA 0.724 5.252 4.527 0.002 0.000 0.323 25 F C 0.704 176.316 175.800 -0.312 0.000 1.129 25 F CA -0.354 57.557 58.000 -0.148 0.000 0.920 25 F CB 2.220 41.264 39.000 0.072 0.000 1.160 25 F HN 0.795 nan 8.300 nan 0.000 0.440 26 G N 0.779 109.357 108.800 -0.370 0.000 2.911 26 G HA2 0.838 4.800 3.960 0.002 0.000 0.299 26 G HA3 0.838 4.800 3.960 0.002 0.000 0.299 26 G C -2.006 172.910 174.900 0.026 0.000 1.283 26 G CA -0.507 44.429 45.100 -0.274 0.000 0.805 26 G HN 0.832 nan 8.290 nan 0.000 0.548 27 A N -1.688 121.302 122.820 0.283 0.000 2.527 27 A HA 1.021 5.342 4.320 0.002 0.000 0.293 27 A C -0.488 177.356 177.584 0.434 0.000 1.117 27 A CA 0.064 52.291 52.037 0.316 0.000 0.723 27 A CB 1.558 20.690 19.000 0.220 0.000 1.313 27 A HN 2.286 nan 8.150 nan 0.000 0.411 28 A N -0.029 122.918 122.820 0.212 0.000 2.498 28 A HA 0.990 5.311 4.320 0.002 0.000 0.298 28 A C -0.197 177.238 177.584 -0.248 0.000 1.075 28 A CA 0.095 52.180 52.037 0.079 0.000 0.714 28 A CB 1.474 20.599 19.000 0.207 0.000 1.299 28 A HN 2.285 nan 8.150 nan 0.000 0.407 29 T N -1.805 112.652 114.554 -0.162 0.000 2.731 29 T HA 0.839 5.190 4.350 0.002 0.000 0.300 29 T C -0.349 174.355 174.700 0.008 0.000 1.283 29 T CA 0.020 61.964 62.100 -0.260 0.000 1.005 29 T CB 1.143 69.951 68.868 -0.100 0.000 1.420 29 T HN 2.078 nan 8.240 nan 0.000 0.503 30 S N -0.502 115.173 115.700 -0.042 0.000 2.569 30 S HA 0.765 5.236 4.470 0.002 0.000 0.280 30 S C 1.405 175.958 174.600 -0.079 0.000 1.111 30 S CA -0.327 57.711 58.200 -0.269 0.000 0.887 30 S CB 1.382 63.980 63.200 -1.002 0.000 1.095 30 S HN 1.485 nan 8.310 nan 0.000 0.476 31 A N 1.605 124.440 122.820 0.026 0.000 1.849 31 A HA -0.102 4.220 4.320 0.002 0.000 0.217 31 A C 1.864 179.506 177.584 0.097 0.000 1.202 31 A CA 2.143 54.273 52.037 0.155 0.000 0.629 31 A CB -1.768 17.390 19.000 0.262 0.000 0.834 31 A HN 1.195 nan 8.150 nan 0.000 0.447 32 Y N 0.693 120.993 120.300 -0.000 0.000 2.256 32 Y HA -0.213 4.338 4.550 0.002 0.000 0.288 32 Y C 2.506 178.272 175.900 -0.224 0.000 1.155 32 Y CA 2.174 60.233 58.100 -0.068 0.000 1.203 32 Y CB -0.318 38.126 38.460 -0.027 0.000 0.980 32 Y HN 0.489 nan 8.280 nan 0.000 0.530 33 Q N -0.576 119.015 119.800 -0.347 0.000 2.172 33 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 33 Q C 1.998 177.860 176.000 -0.230 0.000 0.964 33 Q CA 1.826 57.383 55.803 -0.410 0.000 0.855 33 Q CB 0.049 28.562 28.738 -0.375 0.000 0.918 33 Q HN 0.781 nan 8.270 nan 0.000 0.444 34 I N -4.320 116.169 120.570 -0.135 0.000 4.433 34 I HA 0.148 4.320 4.170 0.002 0.000 0.322 34 I C 1.487 177.599 176.117 -0.008 0.000 1.284 34 I CA -0.010 61.262 61.300 -0.047 0.000 1.269 34 I CB 0.154 38.152 38.000 -0.003 0.000 1.219 34 I HN -0.114 nan 8.210 nan 0.000 0.436 35 E N 2.529 122.727 120.200 -0.003 0.000 2.038 35 E HA 0.085 4.436 4.350 0.002 0.000 0.195 35 E C 1.516 178.112 176.600 -0.006 0.000 1.000 35 E CA 1.348 57.762 56.400 0.024 0.000 0.803 35 E CB -0.334 29.388 29.700 0.036 0.000 0.750 35 E HN 0.693 nan 8.360 nan 0.000 0.448 36 G N 0.292 109.062 108.800 -0.050 0.000 2.553 36 G HA2 -0.228 3.733 3.960 0.002 0.000 0.242 36 G HA3 -0.228 3.733 3.960 0.002 0.000 0.242 36 G C 0.342 175.233 174.900 -0.015 0.000 1.277 36 G CA 0.162 45.266 45.100 0.007 0.000 0.910 36 G HN 1.012 nan 8.290 nan 0.000 0.576 37 A N -1.114 121.718 122.820 0.019 0.000 2.550 37 A HA -0.178 4.143 4.320 0.002 0.000 0.298 37 A C 1.496 178.961 177.584 -0.198 0.000 1.485 37 A CA 2.080 54.025 52.037 -0.153 0.000 0.780 37 A CB -2.098 16.589 19.000 -0.521 0.000 1.045 37 A HN 2.397 nan 8.150 nan 0.000 0.423 38 W N 0.523 121.763 121.300 -0.100 0.000 2.350 38 W HA -0.224 4.437 4.660 0.002 0.000 0.289 38 W C 0.847 177.358 176.519 -0.013 0.000 1.215 38 W CA 1.427 58.758 57.345 -0.024 0.000 1.236 38 W CB -1.033 28.477 29.460 0.083 0.000 1.130 38 W HN 1.019 nan 8.180 nan 0.000 0.541 39 N N -0.452 117.673 118.700 -0.959 0.000 2.299 39 N HA 0.113 4.854 4.740 0.002 0.000 0.246 39 N C -0.470 174.725 175.510 -0.525 0.000 1.254 39 N CA -0.413 52.108 53.050 -0.881 0.000 0.879 39 N CB 0.069 37.657 38.487 -1.498 0.000 1.214 39 N HN 0.030 nan 8.380 nan 0.000 0.510 40 E N 1.018 120.965 120.200 -0.421 0.000 2.319 40 E HA 0.084 4.436 4.350 0.002 0.000 0.268 40 E C -0.553 175.909 176.600 -0.230 0.000 1.050 40 E CA -0.716 55.517 56.400 -0.278 0.000 0.878 40 E CB 0.662 30.232 29.700 -0.217 0.000 1.066 40 E HN 0.154 nan 8.360 nan 0.000 0.406 41 D N 1.520 121.858 120.400 -0.104 0.000 2.686 41 D HA -0.208 4.433 4.640 0.002 0.000 0.235 41 D C 0.836 177.107 176.300 -0.047 0.000 1.160 41 D CA 1.449 55.427 54.000 -0.036 0.000 0.645 41 D CB -1.418 39.409 40.800 0.045 0.000 1.039 41 D HN 0.963 nan 8.370 nan 0.000 0.423 42 G N -0.137 108.622 108.800 -0.069 0.000 2.184 42 G HA2 -0.418 3.543 3.960 0.002 0.000 0.264 42 G HA3 -0.418 3.543 3.960 0.002 0.000 0.264 42 G C 0.430 175.299 174.900 -0.051 0.000 0.975 42 G CA 0.785 45.856 45.100 -0.047 0.000 0.642 42 G HN 0.682 nan 8.290 nan 0.000 0.536 43 K N 1.165 121.508 120.400 -0.093 0.000 2.484 43 K HA 0.411 4.733 4.320 0.002 0.000 0.280 43 K C 1.140 177.714 176.600 -0.043 0.000 1.013 43 K CA 0.389 56.638 56.287 -0.063 0.000 1.029 43 K CB -0.062 32.364 32.500 -0.124 0.000 0.902 43 K HN 0.361 nan 8.250 nan 0.000 0.481 44 G N 2.858 111.664 108.800 0.011 0.000 2.504 44 G HA2 0.067 4.028 3.960 0.002 0.000 0.288 44 G HA3 0.067 4.028 3.960 0.002 0.000 0.288 44 G C -0.880 174.068 174.900 0.080 0.000 1.182 44 G CA -0.586 44.527 45.100 0.021 0.000 0.894 44 G HN 0.819 nan 8.290 nan 0.000 0.521 45 E N -0.542 119.725 120.200 0.111 0.000 2.392 45 E HA 0.303 4.655 4.350 0.002 0.000 0.264 45 E C 0.507 177.179 176.600 0.120 0.000 1.024 45 E CA -0.246 56.279 56.400 0.209 0.000 0.903 45 E CB 0.509 30.353 29.700 0.240 0.000 0.963 45 E HN 0.473 nan 8.360 nan 0.000 0.432 46 S N 2.910 118.707 115.700 0.163 0.000 2.704 46 S HA 0.169 4.640 4.470 0.002 0.000 0.305 46 S C 1.031 175.685 174.600 0.091 0.000 1.107 46 S CA -0.465 57.802 58.200 0.112 0.000 0.993 46 S CB 1.196 64.504 63.200 0.182 0.000 1.110 46 S HN 0.752 nan 8.310 nan 0.000 0.534 47 N N 0.401 119.150 118.700 0.081 0.000 2.205 47 N HA -0.171 4.571 4.740 0.002 0.000 0.186 47 N C 1.026 176.510 175.510 -0.043 0.000 1.015 47 N CA 1.461 54.523 53.050 0.021 0.000 0.862 47 N CB -0.812 37.695 38.487 0.033 0.000 0.986 47 N HN 0.807 nan 8.380 nan 0.000 0.429 48 W N 1.312 122.568 121.300 -0.074 0.000 2.476 48 W HA 0.103 4.764 4.660 0.002 0.000 0.281 48 W C 1.946 178.276 176.519 -0.314 0.000 1.230 48 W CA 0.574 57.776 57.345 -0.238 0.000 1.287 48 W CB 0.013 29.032 29.460 -0.735 0.000 1.108 48 W HN -0.022 nan 8.180 nan 0.000 0.567 49 D N -1.067 119.276 120.400 -0.095 0.000 2.092 49 D HA -0.244 4.397 4.640 0.002 0.000 0.193 49 D C 1.682 177.742 176.300 -0.400 0.000 0.994 49 D CA 1.865 55.687 54.000 -0.295 0.000 0.828 49 D CB -0.691 40.120 40.800 0.018 0.000 0.963 49 D HN 0.213 nan 8.370 nan 0.000 0.450 50 H N -0.269 118.723 119.070 -0.130 0.000 2.290 50 H HA -0.162 4.395 4.556 0.002 0.000 0.298 50 H C 1.882 177.239 175.328 0.048 0.000 1.087 50 H CA 1.634 57.676 56.048 -0.010 0.000 1.291 50 H CB -0.494 29.287 29.762 0.030 0.000 1.369 50 H HN 0.054 nan 8.280 nan 0.000 0.492 51 F N 0.244 120.145 119.950 -0.082 0.000 2.102 51 F HA -0.213 4.315 4.527 0.002 0.000 0.298 51 F C 2.437 178.230 175.800 -0.011 0.000 1.105 51 F CA 1.496 59.448 58.000 -0.080 0.000 1.239 51 F CB -1.011 37.795 39.000 -0.323 0.000 0.991 51 F HN 0.288 nan 8.300 nan 0.000 0.474 52 C N -0.238 118.996 119.300 -0.111 0.000 2.440 52 C HA -0.163 4.298 4.460 0.002 0.000 0.278 52 C C 2.676 177.609 174.990 -0.096 0.000 1.295 52 C CA 1.383 60.330 59.018 -0.120 0.000 1.738 52 C CB -1.760 25.983 27.740 0.005 0.000 1.987 52 C HN 0.545 nan 8.230 nan 0.000 0.492 53 H N -0.061 118.907 119.070 -0.171 0.000 2.395 53 H HA -0.072 4.486 4.556 0.002 0.000 0.299 53 H C 1.994 177.177 175.328 -0.240 0.000 1.070 53 H CA 1.271 57.193 56.048 -0.211 0.000 1.356 53 H CB -0.101 29.522 29.762 -0.231 0.000 1.401 53 H HN 0.623 nan 8.280 nan 0.000 0.524 54 N N -0.314 118.274 118.700 -0.186 0.000 2.290 54 N HA -0.066 4.675 4.740 0.002 0.000 0.179 54 N C -0.161 174.960 175.510 -0.649 0.000 1.016 54 N CA 0.441 53.258 53.050 -0.387 0.000 0.871 54 N CB 0.378 38.630 38.487 -0.391 0.000 0.987 54 N HN 0.331 nan 8.380 nan 0.000 0.431 55 H N -0.975 117.935 119.070 -0.266 0.000 2.348 55 H HA 0.229 4.786 4.556 0.002 0.000 0.232 55 H C -2.041 173.108 175.328 -0.298 0.000 1.419 55 H CA -1.464 54.401 56.048 -0.304 0.000 1.416 55 H CB 1.360 30.877 29.762 -0.408 0.000 1.510 55 H HN 0.122 nan 8.280 nan 0.000 0.507 56 P HA -0.196 nan 4.420 nan 0.000 0.220 56 P C 1.627 178.929 177.300 0.003 0.000 1.148 56 P CA 0.988 64.070 63.100 -0.030 0.000 0.803 56 P CB 0.463 32.156 31.700 -0.012 0.000 0.782 57 E N -0.387 119.808 120.200 -0.008 0.000 2.478 57 E HA -0.133 4.218 4.350 0.002 0.000 0.198 57 E C 1.231 177.844 176.600 0.021 0.000 1.046 57 E CA 0.865 57.273 56.400 0.014 0.000 0.870 57 E CB -0.488 29.217 29.700 0.007 0.000 0.818 57 E HN 0.169 nan 8.360 nan 0.000 0.527 58 R N 0.627 121.122 120.500 -0.009 0.000 2.317 58 R HA 0.273 4.614 4.340 0.002 0.000 0.208 58 R C 0.137 176.527 176.300 0.150 0.000 0.914 58 R CA -0.121 55.993 56.100 0.022 0.000 1.060 58 R CB 0.372 30.626 30.300 -0.077 0.000 1.015 58 R HN 0.163 nan 8.270 nan 0.000 0.498 59 I N 1.173 121.834 120.570 0.152 0.000 2.378 59 I HA 0.078 4.249 4.170 0.002 0.000 0.291 59 I C 1.791 178.029 176.117 0.201 0.000 0.992 59 I CA -0.883 60.574 61.300 0.261 0.000 1.154 59 I CB 1.437 39.612 38.000 0.292 0.000 1.315 59 I HN -0.054 nan 8.210 nan 0.000 0.448 60 L N 4.861 126.222 121.223 0.229 0.000 2.034 60 L HA -0.275 4.066 4.340 0.002 0.000 0.217 60 L C 1.522 178.475 176.870 0.137 0.000 1.077 60 L CA 2.212 57.160 54.840 0.180 0.000 0.769 60 L CB 0.100 42.279 42.059 0.200 0.000 0.890 60 L HN 0.793 nan 8.230 nan 0.000 0.435 61 D N -1.625 118.860 120.400 0.142 0.000 2.388 61 D HA 0.125 4.766 4.640 0.002 0.000 0.221 61 D C 1.239 177.630 176.300 0.150 0.000 1.133 61 D CA 0.486 54.570 54.000 0.140 0.000 0.831 61 D CB -0.017 40.880 40.800 0.160 0.000 0.962 61 D HN 0.375 nan 8.370 nan 0.000 0.502 62 G N 0.578 109.467 108.800 0.149 0.000 2.203 62 G HA2 -0.307 3.654 3.960 0.002 0.000 0.263 62 G HA3 -0.307 3.654 3.960 0.002 0.000 0.263 62 G C 0.471 175.474 174.900 0.171 0.000 1.012 62 G CA 0.819 45.998 45.100 0.132 0.000 0.749 62 G HN 0.784 nan 8.290 nan 0.000 0.512 63 S N -0.557 115.301 115.700 0.264 0.000 2.694 63 S HA 0.777 5.248 4.470 0.002 0.000 0.278 63 S C 0.128 174.929 174.600 0.335 0.000 1.152 63 S CA 0.048 58.451 58.200 0.340 0.000 1.010 63 S CB 1.713 65.239 63.200 0.544 0.000 1.104 63 S HN 1.239 nan 8.310 nan 0.000 0.547 64 N N -1.731 117.065 118.700 0.159 0.000 2.853 64 N HA 0.305 5.046 4.740 0.002 0.000 0.258 64 N C -1.209 173.898 175.510 -0.672 0.000 1.444 64 N CA -0.878 51.981 53.050 -0.318 0.000 0.837 64 N CB 1.492 39.910 38.487 -0.116 0.000 1.489 64 N HN 0.481 nan 8.380 nan 0.000 0.529 65 S N -0.473 114.611 115.700 -1.027 0.000 2.481 65 S HA 0.130 4.601 4.470 0.002 0.000 0.243 65 S C -0.182 174.149 174.600 -0.449 0.000 1.152 65 S CA -0.460 57.204 58.200 -0.894 0.000 1.168 65 S CB -0.729 61.480 63.200 -1.652 0.000 0.835 65 S HN 0.429 nan 8.310 nan 0.000 0.474 66 D N 1.422 121.692 120.400 -0.216 0.000 2.178 66 D HA -0.025 4.616 4.640 0.002 0.000 0.201 66 D C 1.389 177.765 176.300 0.126 0.000 0.980 66 D CA 1.280 55.260 54.000 -0.032 0.000 0.842 66 D CB 0.198 40.975 40.800 -0.039 0.000 0.948 66 D HN 0.532 nan 8.370 nan 0.000 0.472 67 I N -1.654 118.950 120.570 0.056 0.000 3.565 67 I HA 0.175 4.346 4.170 0.002 0.000 0.287 67 I C 1.851 177.996 176.117 0.046 0.000 1.193 67 I CA 0.414 61.757 61.300 0.072 0.000 1.402 67 I CB -0.006 38.028 38.000 0.056 0.000 1.284 67 I HN 0.073 nan 8.210 nan 0.000 0.454 68 G N 2.131 110.991 108.800 0.099 0.000 2.646 68 G HA2 -0.425 3.536 3.960 0.002 0.000 0.324 68 G HA3 -0.425 3.536 3.960 0.002 0.000 0.324 68 G C 0.873 175.843 174.900 0.116 0.000 1.195 68 G CA 0.683 45.878 45.100 0.158 0.000 0.976 68 G HN 0.577 nan 8.290 nan 0.000 0.546 69 A N 0.306 123.158 122.820 0.054 0.000 2.503 69 A HA 0.585 4.906 4.320 0.002 0.000 0.263 69 A C 1.092 178.699 177.584 0.039 0.000 1.258 69 A CA 1.489 53.543 52.037 0.029 0.000 0.936 69 A CB -0.449 18.562 19.000 0.018 0.000 1.070 69 A HN 1.826 nan 8.150 nan 0.000 0.522 70 N N -0.154 118.580 118.700 0.057 0.000 2.716 70 N HA -0.194 4.547 4.740 0.002 0.000 0.250 70 N C 0.515 176.098 175.510 0.121 0.000 1.033 70 N CA 0.438 53.551 53.050 0.104 0.000 0.727 70 N CB -0.640 37.912 38.487 0.109 0.000 0.950 70 N HN 0.365 nan 8.380 nan 0.000 0.541 71 S N -0.540 115.225 115.700 0.107 0.000 2.515 71 S HA -0.101 4.370 4.470 0.002 0.000 0.231 71 S C 1.095 175.814 174.600 0.199 0.000 0.987 71 S CA 0.316 58.608 58.200 0.153 0.000 0.936 71 S CB -0.130 63.165 63.200 0.159 0.000 0.766 71 S HN 0.574 nan 8.310 nan 0.000 0.528 72 Y N 1.807 122.029 120.300 -0.129 0.000 2.274 72 Y HA -0.156 4.395 4.550 0.002 0.000 0.290 72 Y C 1.790 177.494 175.900 -0.326 0.000 1.145 72 Y CA 1.647 59.412 58.100 -0.557 0.000 1.203 72 Y CB -0.237 37.773 38.460 -0.750 0.000 0.984 72 Y HN 0.417 nan 8.280 nan 0.000 0.533 73 H N -2.281 116.818 119.070 0.049 0.000 2.654 73 H HA 0.274 4.831 4.556 0.002 0.000 0.264 73 H C 1.165 176.518 175.328 0.042 0.000 0.954 73 H CA 0.503 56.562 56.048 0.018 0.000 1.199 73 H CB 0.258 30.037 29.762 0.029 0.000 1.446 73 H HN 0.252 nan 8.280 nan 0.000 0.516 74 M N 0.601 120.300 119.600 0.165 0.000 2.484 74 M HA 0.090 4.571 4.480 0.002 0.000 0.307 74 M C 0.701 176.996 176.300 -0.009 0.000 1.149 74 M CA -0.215 55.107 55.300 0.036 0.000 0.972 74 M CB 0.349 32.965 32.600 0.028 0.000 1.400 74 M HN 0.348 nan 8.290 nan 0.000 0.508 75 Y N 0.242 120.541 120.300 -0.003 0.000 2.298 75 Y HA -0.121 4.430 4.550 0.002 0.000 0.287 75 Y C 1.722 177.563 175.900 -0.098 0.000 1.164 75 Y CA 1.279 59.352 58.100 -0.045 0.000 1.229 75 Y CB -0.840 37.589 38.460 -0.052 0.000 0.977 75 Y HN 0.071 nan 8.280 nan 0.000 0.538 76 K N -0.008 119.879 120.400 -0.855 0.000 2.147 76 K HA -0.096 4.225 4.320 0.002 0.000 0.205 76 K C 1.938 178.356 176.600 -0.303 0.000 1.049 76 K CA 1.708 57.624 56.287 -0.618 0.000 0.936 76 K CB -0.251 31.876 32.500 -0.621 0.000 0.722 76 K HN 0.399 nan 8.250 nan 0.000 0.446 77 T N 1.277 115.690 114.554 -0.235 0.000 2.857 77 T HA -0.084 4.267 4.350 0.002 0.000 0.266 77 T C 1.107 175.716 174.700 -0.151 0.000 1.048 77 T CA 1.182 63.183 62.100 -0.164 0.000 1.139 77 T CB -0.158 68.632 68.868 -0.131 0.000 0.874 77 T HN 0.165 nan 8.240 nan 0.000 0.455 78 D N 1.132 121.445 120.400 -0.145 0.000 2.104 78 D HA -0.069 4.572 4.640 0.002 0.000 0.194 78 D C 2.224 178.379 176.300 -0.242 0.000 0.994 78 D CA 0.757 54.654 54.000 -0.171 0.000 0.830 78 D CB -0.567 40.150 40.800 -0.138 0.000 0.959 78 D HN 0.206 nan 8.370 nan 0.000 0.452 79 V N 0.783 120.568 119.914 -0.215 0.000 2.427 79 V HA -0.198 3.923 4.120 0.002 0.000 0.248 79 V C 2.518 178.519 176.094 -0.155 0.000 1.051 79 V CA 1.525 63.706 62.300 -0.199 0.000 1.048 79 V CB -0.450 31.294 31.823 -0.131 0.000 0.666 79 V HN 0.123 nan 8.190 nan 0.000 0.456 80 R N 0.133 120.547 120.500 -0.144 0.000 2.081 80 R HA -0.121 4.220 4.340 0.002 0.000 0.235 80 R C 2.255 178.494 176.300 -0.101 0.000 1.131 80 R CA 1.625 57.657 56.100 -0.113 0.000 0.960 80 R CB -0.286 29.946 30.300 -0.114 0.000 0.856 80 R HN 0.448 nan 8.270 nan 0.000 0.436 81 L N 0.571 121.727 121.223 -0.112 0.000 2.056 81 L HA -0.175 4.166 4.340 0.002 0.000 0.207 81 L C 2.498 179.315 176.870 -0.089 0.000 1.078 81 L CA 1.076 55.861 54.840 -0.090 0.000 0.749 81 L CB -0.482 41.525 42.059 -0.087 0.000 0.901 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 L N 0.029 121.174 121.223 -0.131 0.000 2.042 82 L HA -0.248 4.093 4.340 0.002 0.000 0.210 82 L C 2.734 179.564 176.870 -0.066 0.000 1.076 82 L CA 1.244 56.013 54.840 -0.119 0.000 0.749 82 L CB -0.416 41.517 42.059 -0.211 0.000 0.893 82 L HN 0.204 nan 8.230 nan 0.000 0.432 83 K N 0.633 120.990 120.400 -0.070 0.000 2.026 83 K HA -0.188 4.134 4.320 0.002 0.000 0.208 83 K C 1.884 178.461 176.600 -0.039 0.000 1.048 83 K CA 1.591 57.850 56.287 -0.045 0.000 0.929 83 K CB -0.159 32.312 32.500 -0.050 0.000 0.713 83 K HN 0.268 nan 8.250 nan 0.000 0.439 84 E N -0.269 119.903 120.200 -0.047 0.000 2.118 84 E HA -0.175 4.177 4.350 0.002 0.000 0.195 84 E C 1.864 178.443 176.600 -0.035 0.000 0.992 84 E CA 1.583 57.959 56.400 -0.040 0.000 0.804 84 E CB -0.143 29.532 29.700 -0.042 0.000 0.741 84 E HN 0.373 nan 8.360 nan 0.000 0.458 85 M N -0.667 118.914 119.600 -0.032 0.000 2.619 85 M HA 0.043 4.524 4.480 0.002 0.000 0.251 85 M C 1.092 177.378 176.300 -0.025 0.000 1.106 85 M CA 0.754 56.038 55.300 -0.026 0.000 1.086 85 M CB 0.336 32.930 32.600 -0.011 0.000 1.465 85 M HN 0.257 nan 8.290 nan 0.000 0.506 86 G N 1.310 110.098 108.800 -0.019 0.000 2.221 86 G HA2 -0.218 3.743 3.960 0.002 0.000 0.265 86 G HA3 -0.218 3.743 3.960 0.002 0.000 0.265 86 G C 0.065 174.979 174.900 0.022 0.000 1.041 86 G CA -0.235 44.860 45.100 -0.008 0.000 0.807 86 G HN 0.292 nan 8.290 nan 0.000 0.502 87 M N 0.498 120.116 119.600 0.030 0.000 2.245 87 M HA 0.169 4.650 4.480 0.002 0.000 0.344 87 M C 1.182 177.525 176.300 0.071 0.000 1.170 87 M CA 0.078 55.414 55.300 0.060 0.000 1.135 87 M CB 0.337 32.970 32.600 0.055 0.000 1.574 87 M HN 0.129 nan 8.290 nan 0.000 0.452 88 D N 1.255 121.705 120.400 0.084 0.000 2.249 88 D HA 0.195 4.836 4.640 0.002 0.000 0.205 88 D C 0.409 176.765 176.300 0.094 0.000 0.962 88 D CA 0.719 54.771 54.000 0.087 0.000 0.860 88 D CB 0.521 41.379 40.800 0.096 0.000 0.955 88 D HN 0.636 nan 8.370 nan 0.000 0.505 89 A N -0.396 122.463 122.820 0.065 0.000 2.593 89 A HA 0.535 4.856 4.320 0.002 0.000 0.290 89 A C -2.037 175.745 177.584 0.331 0.000 1.126 89 A CA -0.619 51.535 52.037 0.194 0.000 0.695 89 A CB 1.823 20.923 19.000 0.167 0.000 1.290 89 A HN 0.021 nan 8.150 nan 0.000 0.414 90 Y N 0.567 121.056 120.300 0.315 0.000 2.361 90 Y HA 0.608 5.159 4.550 0.002 0.000 0.328 90 Y C -0.385 175.732 175.900 0.361 0.000 1.044 90 Y CA -0.738 57.557 58.100 0.325 0.000 1.085 90 Y CB 1.414 40.016 38.460 0.237 0.000 1.194 90 Y HN 0.811 nan 8.280 nan 0.000 0.438 91 R N 7.209 127.688 120.500 -0.035 0.000 2.255 91 R HA 0.611 4.952 4.340 0.002 0.000 0.326 91 R C -1.675 174.304 176.300 -0.534 0.000 0.986 91 R CA -0.310 55.571 56.100 -0.366 0.000 0.847 91 R CB 0.443 30.400 30.300 -0.572 0.000 1.111 91 R HN 0.591 nan 8.270 nan 0.000 0.452 92 F N 0.720 120.324 119.950 -0.577 0.000 2.664 92 F HA 0.639 5.167 4.527 0.002 0.000 0.317 92 F C -1.121 174.522 175.800 -0.262 0.000 1.108 92 F CA -1.079 56.637 58.000 -0.473 0.000 0.957 92 F CB 1.340 40.004 39.000 -0.561 0.000 1.365 92 F HN 0.434 nan 8.300 nan 0.000 0.475 93 S N 0.922 116.634 115.700 0.019 0.000 2.648 93 S HA 0.797 5.269 4.470 0.002 0.000 0.305 93 S C -1.041 173.599 174.600 0.067 0.000 1.094 93 S CA -0.766 57.392 58.200 -0.071 0.000 0.983 93 S CB 1.596 64.780 63.200 -0.026 0.000 1.101 93 S HN 0.735 nan 8.310 nan 0.000 0.514 94 I N 2.092 122.607 120.570 -0.092 0.000 2.359 94 I HA 0.300 4.471 4.170 0.002 0.000 0.294 94 I C 0.356 176.542 176.117 0.115 0.000 0.987 94 I CA -0.509 60.622 61.300 -0.282 0.000 1.225 94 I CB 1.919 39.681 38.000 -0.396 0.000 1.366 94 I HN 0.752 nan 8.210 nan 0.000 0.466 95 S N 6.569 122.417 115.700 0.246 0.000 2.414 95 S HA -0.012 4.460 4.470 0.002 0.000 0.290 95 S C 0.885 175.678 174.600 0.321 0.000 1.160 95 S CA -0.354 58.056 58.200 0.350 0.000 1.069 95 S CB 0.135 63.574 63.200 0.398 0.000 1.012 95 S HN 0.690 nan 8.310 nan 0.000 0.510 96 W N 7.566 128.837 121.300 -0.047 0.000 2.302 96 W HA -0.066 4.595 4.660 0.002 0.000 0.320 96 W C -1.284 175.072 176.519 -0.272 0.000 1.241 96 W CA 1.509 58.487 57.345 -0.612 0.000 1.264 96 W CB -1.735 27.340 29.460 -0.642 0.000 1.154 96 W HN 0.624 nan 8.180 nan 0.000 0.483 97 P HA -0.145 nan 4.420 nan 0.000 0.230 97 P C 1.585 178.962 177.300 0.130 0.000 1.158 97 P CA 1.573 64.717 63.100 0.073 0.000 0.769 97 P CB -0.345 31.378 31.700 0.038 0.000 0.807 98 R N -0.328 120.292 120.500 0.201 0.000 2.161 98 R HA 0.016 4.357 4.340 0.002 0.000 0.213 98 R C 1.975 178.427 176.300 0.253 0.000 1.055 98 R CA 0.662 56.882 56.100 0.200 0.000 0.996 98 R CB -0.149 30.313 30.300 0.271 0.000 0.901 98 R HN 0.038 nan 8.270 nan 0.000 0.456 99 I N 0.490 121.244 120.570 0.307 0.000 2.339 99 I HA -0.023 4.148 4.170 0.002 0.000 0.245 99 I C 0.722 176.983 176.117 0.241 0.000 1.096 99 I CA 0.980 62.471 61.300 0.318 0.000 1.408 99 I CB -0.240 37.998 38.000 0.397 0.000 1.092 99 I HN 0.070 nan 8.210 nan 0.000 0.423 100 L N 1.534 122.896 121.223 0.232 0.000 2.433 100 L HA 0.270 4.611 4.340 0.002 0.000 0.256 100 L C -1.729 175.211 176.870 0.116 0.000 1.063 100 L CA -1.246 53.719 54.840 0.208 0.000 0.922 100 L CB 1.604 43.852 42.059 0.316 0.000 1.238 100 L HN -0.138 nan 8.230 nan 0.000 0.466 101 P HA -0.186 nan 4.420 nan 0.000 0.217 101 P C 0.781 178.072 177.300 -0.015 0.000 1.148 101 P CA 1.481 64.598 63.100 0.029 0.000 0.834 101 P CB 0.205 31.922 31.700 0.028 0.000 0.783 102 K N -2.330 118.066 120.400 -0.006 0.000 2.373 102 K HA 0.289 4.610 4.320 0.002 0.000 0.202 102 K C 1.179 177.735 176.600 -0.074 0.000 1.025 102 K CA 0.506 56.767 56.287 -0.044 0.000 1.115 102 K CB -0.038 32.451 32.500 -0.018 0.000 0.858 102 K HN 0.060 nan 8.250 nan 0.000 0.525 103 G N 2.085 110.846 108.800 -0.066 0.000 2.196 103 G HA2 -0.335 3.627 3.960 0.002 0.000 0.268 103 G HA3 -0.335 3.627 3.960 0.002 0.000 0.268 103 G C 0.358 175.373 174.900 0.192 0.000 0.975 103 G CA 1.250 46.296 45.100 -0.089 0.000 0.648 103 G HN 0.457 nan 8.290 nan 0.000 0.538 104 T N -3.790 110.855 114.554 0.152 0.000 2.907 104 T HA 0.695 5.047 4.350 0.002 0.000 0.290 104 T C 0.982 175.741 174.700 0.097 0.000 1.066 104 T CA 0.225 62.412 62.100 0.146 0.000 1.012 104 T CB 2.186 71.087 68.868 0.055 0.000 1.184 104 T HN 0.177 nan 8.240 nan 0.000 0.522 105 K N 0.182 120.491 120.400 -0.153 0.000 2.097 105 K HA -0.119 4.202 4.320 0.002 0.000 0.205 105 K C 1.983 178.507 176.600 -0.127 0.000 1.050 105 K CA 1.498 57.551 56.287 -0.391 0.000 0.938 105 K CB -0.157 31.704 32.500 -1.064 0.000 0.718 105 K HN 0.794 nan 8.250 nan 0.000 0.442 106 E N -0.313 119.828 120.200 -0.099 0.000 2.085 106 E HA -0.164 4.187 4.350 0.002 0.000 0.194 106 E C 1.850 178.447 176.600 -0.005 0.000 0.994 106 E CA 1.385 57.759 56.400 -0.044 0.000 0.801 106 E CB -0.274 29.407 29.700 -0.032 0.000 0.743 106 E HN 0.528 nan 8.360 nan 0.000 0.453 107 G N 0.128 108.937 108.800 0.014 0.000 2.448 107 G HA2 0.065 4.026 3.960 0.002 0.000 0.219 107 G HA3 0.065 4.026 3.960 0.002 0.000 0.219 107 G C 0.709 175.639 174.900 0.050 0.000 1.127 107 G CA 0.633 45.750 45.100 0.030 0.000 0.766 107 G HN 0.648 nan 8.290 nan 0.000 0.552 108 G N -1.028 107.816 108.800 0.074 0.000 2.690 108 G HA2 -0.109 3.852 3.960 0.002 0.000 0.686 108 G HA3 -0.109 3.852 3.960 0.002 0.000 0.686 108 G C -0.414 174.563 174.900 0.129 0.000 1.277 108 G CA -0.469 44.687 45.100 0.093 0.000 0.799 108 G HN 0.479 nan 8.290 nan 0.000 0.613 109 I N 0.872 121.524 120.570 0.135 0.000 2.472 109 I HA 0.232 4.403 4.170 0.002 0.000 0.290 109 I C 0.502 176.689 176.117 0.117 0.000 1.016 109 I CA -0.772 60.613 61.300 0.142 0.000 1.348 109 I CB 1.561 39.636 38.000 0.126 0.000 1.417 109 I HN 0.520 nan 8.210 nan 0.000 0.521 110 N N 7.848 126.629 118.700 0.134 0.000 2.437 110 N HA 0.244 4.985 4.740 0.002 0.000 0.243 110 N C -1.988 173.602 175.510 0.134 0.000 1.041 110 N CA -2.085 51.037 53.050 0.119 0.000 0.940 110 N CB 1.289 39.847 38.487 0.119 0.000 1.133 110 N HN 0.188 nan 8.380 nan 0.000 0.506 111 P HA -0.143 nan 4.420 nan 0.000 0.216 111 P C 0.393 177.770 177.300 0.128 0.000 1.157 111 P CA 1.217 64.380 63.100 0.105 0.000 0.880 111 P CB 0.310 32.057 31.700 0.077 0.000 0.791 112 D N -1.178 119.296 120.400 0.124 0.000 2.178 112 D HA -0.088 4.554 4.640 0.002 0.000 0.201 112 D C 2.198 178.619 176.300 0.201 0.000 0.980 112 D CA 1.591 55.677 54.000 0.143 0.000 0.842 112 D CB -0.979 39.900 40.800 0.132 0.000 0.948 112 D HN 0.195 nan 8.370 nan 0.000 0.472 113 G N 1.209 110.141 108.800 0.221 0.000 2.404 113 G HA2 -0.170 3.791 3.960 0.002 0.000 0.215 113 G HA3 -0.170 3.791 3.960 0.002 0.000 0.215 113 G C 1.630 176.787 174.900 0.430 0.000 1.174 113 G CA 0.117 45.407 45.100 0.316 0.000 0.780 113 G HN 0.147 nan 8.290 nan 0.000 0.537 114 I N 1.131 121.934 120.570 0.387 0.000 2.163 114 I HA -0.141 4.030 4.170 0.002 0.000 0.243 114 I C 2.622 178.980 176.117 0.402 0.000 1.085 114 I CA 1.382 62.957 61.300 0.458 0.000 1.347 114 I CB -0.850 37.286 38.000 0.226 0.000 1.044 114 I HN 0.229 nan 8.210 nan 0.000 0.408 115 K N -0.371 120.169 120.400 0.233 0.000 2.097 115 K HA -0.226 4.095 4.320 0.002 0.000 0.205 115 K C 2.210 178.837 176.600 0.045 0.000 1.050 115 K CA 1.263 57.633 56.287 0.140 0.000 0.938 115 K CB -0.411 32.147 32.500 0.097 0.000 0.718 115 K HN 0.214 nan 8.250 nan 0.000 0.442 116 Y N 0.808 121.026 120.300 -0.136 0.000 2.070 116 Y HA -0.310 4.241 4.550 0.002 0.000 0.280 116 Y C 1.852 177.443 175.900 -0.515 0.000 1.148 116 Y CA 1.522 59.356 58.100 -0.444 0.000 1.125 116 Y CB -0.643 37.507 38.460 -0.517 0.000 0.975 116 Y HN 0.009 nan 8.280 nan 0.000 0.492 117 Y N -0.073 120.034 120.300 -0.322 0.000 2.274 117 Y HA -0.157 4.394 4.550 0.002 0.000 0.290 117 Y C 2.722 178.386 175.900 -0.393 0.000 1.145 117 Y CA 1.685 59.466 58.100 -0.533 0.000 1.203 117 Y CB -0.732 37.449 38.460 -0.465 0.000 0.984 117 Y HN 0.062 nan 8.280 nan 0.000 0.533 118 R N 0.912 121.467 120.500 0.091 0.000 2.081 118 R HA -0.116 4.225 4.340 0.002 0.000 0.235 118 R C 1.793 178.085 176.300 -0.014 0.000 1.131 118 R CA 1.672 57.883 56.100 0.185 0.000 0.960 118 R CB -0.503 29.965 30.300 0.280 0.000 0.856 118 R HN 0.231 nan 8.270 nan 0.000 0.436 119 N N 0.308 118.927 118.700 -0.135 0.000 2.120 119 N HA -0.158 4.583 4.740 0.002 0.000 0.188 119 N C 1.556 176.952 175.510 -0.190 0.000 1.024 119 N CA 1.281 54.248 53.050 -0.138 0.000 0.852 119 N CB -0.390 37.999 38.487 -0.164 0.000 1.003 119 N HN 0.186 nan 8.380 nan 0.000 0.424 120 L N 1.499 122.424 121.223 -0.496 0.000 2.017 120 L HA 0.003 4.344 4.340 0.002 0.000 0.208 120 L C 2.017 178.764 176.870 -0.204 0.000 1.073 120 L CA 1.291 55.863 54.840 -0.448 0.000 0.745 120 L CB -0.705 40.832 42.059 -0.870 0.000 0.894 120 L HN 0.074 nan 8.230 nan 0.000 0.432 121 I N -0.060 120.408 120.570 -0.172 0.000 2.163 121 I HA -0.325 3.846 4.170 0.002 0.000 0.243 121 I C 2.173 178.298 176.117 0.014 0.000 1.085 121 I CA 1.391 62.678 61.300 -0.021 0.000 1.347 121 I CB -0.579 37.425 38.000 0.008 0.000 1.044 121 I HN 0.395 nan 8.210 nan 0.000 0.408 122 N N 0.686 119.394 118.700 0.013 0.000 2.120 122 N HA -0.167 4.574 4.740 0.002 0.000 0.188 122 N C 1.818 177.345 175.510 0.028 0.000 1.024 122 N CA 1.169 54.238 53.050 0.032 0.000 0.852 122 N CB -0.399 38.111 38.487 0.038 0.000 1.003 122 N HN 0.199 nan 8.380 nan 0.000 0.424 123 L N 1.258 122.497 121.223 0.027 0.000 2.083 123 L HA -0.010 4.331 4.340 0.002 0.000 0.209 123 L C 2.058 178.940 176.870 0.020 0.000 1.083 123 L CA 1.123 55.981 54.840 0.030 0.000 0.752 123 L CB -0.568 41.530 42.059 0.064 0.000 0.899 123 L HN 0.101 nan 8.230 nan 0.000 0.433 124 L N -1.455 119.784 121.223 0.028 0.000 1.994 124 L HA -0.260 4.081 4.340 0.002 0.000 0.208 124 L C 2.484 179.383 176.870 0.049 0.000 1.071 124 L CA 1.456 56.325 54.840 0.047 0.000 0.745 124 L CB -0.593 41.529 42.059 0.104 0.000 0.892 124 L HN 0.265 nan 8.230 nan 0.000 0.431 125 L N -0.632 120.620 121.223 0.047 0.000 2.046 125 L HA -0.220 4.121 4.340 0.002 0.000 0.208 125 L C 2.616 179.505 176.870 0.032 0.000 1.077 125 L CA 0.986 55.851 54.840 0.042 0.000 0.747 125 L CB -0.439 41.643 42.059 0.037 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.432 126 E N 0.620 120.835 120.200 0.025 0.000 2.118 126 E HA -0.204 4.148 4.350 0.002 0.000 0.195 126 E C 1.663 178.271 176.600 0.013 0.000 0.992 126 E CA 1.214 57.625 56.400 0.018 0.000 0.804 126 E CB -0.074 29.634 29.700 0.013 0.000 0.741 126 E HN 0.339 nan 8.360 nan 0.000 0.458 127 N N -0.561 118.145 118.700 0.011 0.000 2.449 127 N HA 0.029 4.771 4.740 0.002 0.000 0.191 127 N C 0.454 175.974 175.510 0.016 0.000 1.161 127 N CA 0.863 53.916 53.050 0.005 0.000 0.863 127 N CB 0.666 39.148 38.487 -0.008 0.000 0.980 127 N HN 0.299 nan 8.380 nan 0.000 0.458 128 G N 1.244 110.060 108.800 0.027 0.000 2.160 128 G HA2 -0.267 3.694 3.960 0.002 0.000 0.251 128 G HA3 -0.267 3.694 3.960 0.002 0.000 0.251 128 G C -0.039 174.894 174.900 0.054 0.000 1.008 128 G CA -0.111 45.011 45.100 0.038 0.000 0.724 128 G HN 0.334 nan 8.290 nan 0.000 0.514 129 I N 0.234 120.842 120.570 0.064 0.000 2.354 129 I HA 0.404 4.575 4.170 0.002 0.000 0.292 129 I C 0.244 176.439 176.117 0.130 0.000 0.989 129 I CA -0.956 60.404 61.300 0.099 0.000 1.188 129 I CB 1.654 39.711 38.000 0.095 0.000 1.342 129 I HN 0.062 nan 8.210 nan 0.000 0.457 130 E N 8.745 129.042 120.200 0.162 0.000 2.259 130 E HA 0.311 4.662 4.350 0.002 0.000 0.281 130 E C -2.486 174.259 176.600 0.242 0.000 1.037 130 E CA -1.792 54.706 56.400 0.163 0.000 0.854 130 E CB 0.891 30.700 29.700 0.181 0.000 1.051 130 E HN 0.183 nan 8.360 nan 0.000 0.409 131 P HA 0.125 nan 4.420 nan 0.000 0.286 131 P C -1.309 175.888 177.300 -0.171 0.000 1.269 131 P CA -0.102 63.052 63.100 0.090 0.000 0.787 131 P CB 0.393 32.123 31.700 0.050 0.000 0.920 132 Y N 1.978 122.078 120.300 -0.334 0.000 2.464 132 Y HA 0.280 4.831 4.550 0.002 0.000 0.326 132 Y C -0.062 175.399 175.900 -0.732 0.000 0.969 132 Y CA -0.696 57.108 58.100 -0.492 0.000 1.270 132 Y CB 0.983 39.167 38.460 -0.461 0.000 1.103 132 Y HN 0.055 nan 8.280 nan 0.000 0.491 133 V N 3.382 122.824 119.914 -0.786 0.000 2.406 133 V HA 0.259 4.380 4.120 0.002 0.000 0.272 133 V C 0.245 176.038 176.094 -0.502 0.000 1.043 133 V CA -0.568 61.184 62.300 -0.913 0.000 0.915 133 V CB 1.103 32.300 31.823 -1.043 0.000 0.988 133 V HN 0.673 nan 8.190 nan 0.000 0.466 134 T N 6.612 120.892 114.554 -0.457 0.000 2.728 134 T HA 0.417 4.768 4.350 0.002 0.000 0.296 134 T C 1.385 175.973 174.700 -0.187 0.000 0.940 134 T CA -0.177 61.775 62.100 -0.247 0.000 1.013 134 T CB 0.887 69.650 68.868 -0.173 0.000 0.912 134 T HN 0.428 nan 8.240 nan 0.000 0.484 135 I N 1.712 122.194 120.570 -0.147 0.000 2.233 135 I HA 0.032 4.203 4.170 0.002 0.000 0.243 135 I C 0.595 176.756 176.117 0.073 0.000 1.093 135 I CA 1.198 62.374 61.300 -0.206 0.000 1.380 135 I CB 0.090 37.815 38.000 -0.459 0.000 1.067 135 I HN 0.471 nan 8.210 nan 0.000 0.413 136 F N 1.136 121.015 119.950 -0.117 0.000 2.445 136 F HA 0.369 4.897 4.527 0.002 0.000 0.348 136 F C 0.003 175.783 175.800 -0.032 0.000 1.125 136 F CA -0.742 57.277 58.000 0.030 0.000 0.983 136 F CB 0.512 39.462 39.000 -0.084 0.000 1.198 136 F HN -0.038 nan 8.300 nan 0.000 0.436 137 H N 7.142 125.811 119.070 -0.668 0.000 2.429 137 H HA 0.166 4.723 4.556 0.002 0.000 0.237 137 H C -0.460 174.344 175.328 -0.873 0.000 1.378 137 H CA -0.074 55.497 56.048 -0.795 0.000 1.170 137 H CB -0.064 29.402 29.762 -0.493 0.000 1.671 137 H HN 0.907 nan 8.280 nan 0.000 0.541 138 W N 0.144 120.565 121.300 -1.465 0.000 1.628 138 W HA -0.231 4.430 4.660 0.002 0.000 0.245 138 W C -0.241 176.197 176.519 -0.134 0.000 0.995 138 W CA 0.811 57.645 57.345 -0.853 0.000 0.424 138 W CB -2.208 27.004 29.460 -0.412 0.000 2.004 138 W HN 0.527 nan 8.180 nan 0.000 1.271 139 D N 1.182 121.620 120.400 0.063 0.000 2.494 139 D HA 0.409 5.050 4.640 0.002 0.000 0.217 139 D C 0.255 176.863 176.300 0.512 0.000 1.153 139 D CA -0.211 54.018 54.000 0.382 0.000 0.954 139 D CB 0.214 41.211 40.800 0.328 0.000 1.034 139 D HN -0.125 nan 8.370 nan 0.000 0.518 140 V N 3.196 123.453 119.914 0.571 0.000 2.530 140 V HA 0.230 4.351 4.120 0.002 0.000 0.282 140 V C -1.811 174.247 176.094 -0.060 0.000 1.048 140 V CA -1.533 60.946 62.300 0.298 0.000 0.997 140 V CB 0.998 33.010 31.823 0.315 0.000 0.987 140 V HN 0.431 nan 8.190 nan 0.000 0.477 141 P HA 0.013 nan 4.420 nan 0.000 0.267 141 P C 0.217 177.347 177.300 -0.284 0.000 1.209 141 P CA 0.063 62.956 63.100 -0.345 0.000 0.763 141 P CB 0.967 32.327 31.700 -0.566 0.000 0.816 142 Q N 4.832 124.528 119.800 -0.173 0.000 2.197 142 Q HA -0.205 4.136 4.340 0.002 0.000 0.207 142 Q C 2.071 177.916 176.000 -0.258 0.000 0.984 142 Q CA 2.421 58.099 55.803 -0.210 0.000 0.869 142 Q CB -1.166 27.457 28.738 -0.192 0.000 0.906 142 Q HN 0.560 nan 8.270 nan 0.000 0.426 143 A N -0.103 122.576 122.820 -0.235 0.000 1.940 143 A HA -0.153 4.168 4.320 0.002 0.000 0.219 143 A C 2.025 179.410 177.584 -0.331 0.000 1.176 143 A CA 1.524 53.422 52.037 -0.231 0.000 0.631 143 A CB -0.636 18.258 19.000 -0.176 0.000 0.814 143 A HN 0.465 nan 8.150 nan 0.000 0.446 144 L N -1.015 119.945 121.223 -0.438 0.000 2.131 144 L HA -0.083 4.258 4.340 0.002 0.000 0.206 144 L C 2.533 178.966 176.870 -0.728 0.000 1.087 144 L CA 0.782 55.206 54.840 -0.694 0.000 0.767 144 L CB -0.570 41.084 42.059 -0.676 0.000 0.917 144 L HN 0.337 nan 8.230 nan 0.000 0.441 145 E N 0.732 120.669 120.200 -0.438 0.000 2.085 145 E HA -0.229 4.122 4.350 0.002 0.000 0.194 145 E C 1.945 178.372 176.600 -0.287 0.000 0.994 145 E CA 1.349 57.569 56.400 -0.299 0.000 0.801 145 E CB -0.048 29.526 29.700 -0.210 0.000 0.743 145 E HN 0.595 nan 8.360 nan 0.000 0.453 146 E N 0.469 120.493 120.200 -0.292 0.000 2.216 146 E HA -0.093 4.258 4.350 0.002 0.000 0.192 146 E C 2.072 178.549 176.600 -0.205 0.000 0.988 146 E CA 0.466 56.735 56.400 -0.219 0.000 0.834 146 E CB 0.044 29.629 29.700 -0.192 0.000 0.772 146 E HN 0.084 nan 8.360 nan 0.000 0.479 147 K N 0.627 120.844 120.400 -0.304 0.000 2.062 147 K HA -0.135 4.186 4.320 0.002 0.000 0.205 147 K C 0.746 177.281 176.600 -0.108 0.000 1.051 147 K CA 1.357 57.510 56.287 -0.223 0.000 0.941 147 K CB 0.225 32.564 32.500 -0.268 0.000 0.719 147 K HN 0.237 nan 8.250 nan 0.000 0.440 148 Y N -3.478 116.778 120.300 -0.074 0.000 2.926 148 Y HA 0.406 4.957 4.550 0.002 0.000 0.258 148 Y C 0.304 176.162 175.900 -0.071 0.000 1.110 148 Y CA -0.475 57.585 58.100 -0.067 0.000 1.224 148 Y CB 0.015 38.438 38.460 -0.061 0.000 1.276 148 Y HN 0.135 nan 8.280 nan 0.000 0.595 149 G N 0.387 109.145 108.800 -0.070 0.000 2.148 149 G HA2 0.043 4.004 3.960 0.002 0.000 0.254 149 G HA3 0.043 4.004 3.960 0.002 0.000 0.254 149 G C 1.389 176.311 174.900 0.037 0.000 0.981 149 G CA 0.702 45.792 45.100 -0.016 0.000 0.670 149 G HN 1.710 nan 8.290 nan 0.000 0.528 150 G N -0.324 108.439 108.800 -0.063 0.000 2.629 150 G HA2 -0.255 3.706 3.960 0.002 0.000 0.313 150 G HA3 -0.255 3.706 3.960 0.002 0.000 0.313 150 G C 0.822 175.798 174.900 0.128 0.000 1.217 150 G CA 0.909 46.000 45.100 -0.015 0.000 0.994 150 G HN 1.003 nan 8.290 nan 0.000 0.549 151 F N 1.323 121.433 119.950 0.267 0.000 2.722 151 F HA 0.284 4.812 4.527 0.002 0.000 0.298 151 F C 2.477 178.324 175.800 0.079 0.000 1.175 151 F CA 0.819 58.952 58.000 0.221 0.000 1.462 151 F CB -0.031 39.161 39.000 0.319 0.000 1.111 151 F HN 0.168 nan 8.300 nan 0.000 0.592 152 L N -0.559 120.733 121.223 0.114 0.000 2.591 152 L HA 0.013 4.354 4.340 0.002 0.000 0.228 152 L C 0.417 177.293 176.870 0.010 0.000 1.133 152 L CA -0.108 54.701 54.840 -0.051 0.000 0.880 152 L CB -0.491 41.462 42.059 -0.177 0.000 1.033 152 L HN -0.085 nan 8.230 nan 0.000 0.450 153 D N 1.581 122.029 120.400 0.080 0.000 2.536 153 D HA -0.128 4.513 4.640 0.002 0.000 0.260 153 D C 1.114 177.318 176.300 -0.160 0.000 1.270 153 D CA 0.674 54.665 54.000 -0.016 0.000 0.934 153 D CB 0.687 41.398 40.800 -0.148 0.000 1.129 153 D HN 0.107 nan 8.370 nan 0.000 0.533 154 K N 1.731 122.021 120.400 -0.184 0.000 2.362 154 K HA -0.096 4.225 4.320 0.002 0.000 0.200 154 K C 1.826 178.152 176.600 -0.457 0.000 1.046 154 K CA 1.005 57.105 56.287 -0.312 0.000 0.952 154 K CB 0.052 32.452 32.500 -0.166 0.000 0.753 154 K HN 0.484 nan 8.250 nan 0.000 0.466 155 S N -0.376 115.140 115.700 -0.306 0.000 2.496 155 S HA -0.094 4.378 4.470 0.002 0.000 0.224 155 S C 0.422 174.958 174.600 -0.107 0.000 0.996 155 S CA 0.134 58.218 58.200 -0.193 0.000 0.927 155 S CB -0.225 62.904 63.200 -0.119 0.000 0.774 155 S HN 0.317 nan 8.310 nan 0.000 0.524 156 H N 0.585 119.665 119.070 0.016 0.000 2.958 156 H HA -0.085 4.472 4.556 0.002 0.000 0.274 156 H C 0.640 175.993 175.328 0.042 0.000 1.184 156 H CA 1.356 57.446 56.048 0.070 0.000 1.143 156 H CB -1.397 28.448 29.762 0.138 0.000 1.297 156 H HN 0.465 nan 8.280 nan 0.000 0.356 157 K N -1.031 119.394 120.400 0.041 0.000 2.410 157 K HA 0.260 4.581 4.320 0.002 0.000 0.204 157 K C 2.100 178.662 176.600 -0.064 0.000 1.268 157 K CA 0.568 56.865 56.287 0.017 0.000 0.896 157 K CB 0.057 32.559 32.500 0.003 0.000 1.401 157 K HN 0.023 nan 8.250 nan 0.000 0.479 158 S N 2.298 117.859 115.700 -0.231 0.000 2.359 158 S HA -0.179 4.292 4.470 0.002 0.000 0.222 158 S C 2.004 176.403 174.600 -0.335 0.000 1.038 158 S CA 1.677 59.630 58.200 -0.411 0.000 1.051 158 S CB -0.335 62.282 63.200 -0.972 0.000 0.944 158 S HN 0.211 nan 8.310 nan 0.000 0.433 159 I N 1.486 121.813 120.570 -0.404 0.000 2.394 159 I HA -0.080 4.091 4.170 0.002 0.000 0.251 159 I C 1.977 178.189 176.117 0.159 0.000 1.136 159 I CA 0.937 62.207 61.300 -0.050 0.000 1.425 159 I CB -0.335 37.618 38.000 -0.078 0.000 1.079 159 I HN 0.069 nan 8.210 nan 0.000 0.425 160 V N 0.623 120.625 119.914 0.146 0.000 2.307 160 V HA -0.280 3.841 4.120 0.002 0.000 0.245 160 V C 2.491 178.730 176.094 0.240 0.000 1.045 160 V CA 2.199 64.639 62.300 0.233 0.000 1.024 160 V CB -0.792 31.143 31.823 0.187 0.000 0.651 160 V HN 0.545 nan 8.190 nan 0.000 0.449 161 E N 0.062 120.360 120.200 0.162 0.000 2.051 161 E HA -0.272 4.079 4.350 0.002 0.000 0.192 161 E C 1.882 178.616 176.600 0.223 0.000 0.991 161 E CA 1.691 58.185 56.400 0.157 0.000 0.799 161 E CB -0.111 29.645 29.700 0.092 0.000 0.748 161 E HN 0.585 nan 8.360 nan 0.000 0.449 162 D N -0.305 120.256 120.400 0.268 0.000 2.117 162 D HA -0.182 4.459 4.640 0.002 0.000 0.197 162 D C 1.721 178.302 176.300 0.467 0.000 0.987 162 D CA 1.005 55.249 54.000 0.407 0.000 0.829 162 D CB -0.487 40.600 40.800 0.478 0.000 0.961 162 D HN 0.317 nan 8.370 nan 0.000 0.460 163 Y N 1.608 122.095 120.300 0.311 0.000 2.200 163 Y HA -0.194 4.357 4.550 0.002 0.000 0.290 163 Y C 2.318 178.183 175.900 -0.059 0.000 1.137 163 Y CA 1.680 59.803 58.100 0.040 0.000 1.163 163 Y CB -0.403 38.165 38.460 0.179 0.000 0.988 163 Y HN -0.131 nan 8.280 nan 0.000 0.518 164 T N -0.217 114.390 114.554 0.089 0.000 2.788 164 T HA -0.253 4.098 4.350 0.002 0.000 0.268 164 T C 1.445 176.063 174.700 -0.137 0.000 1.044 164 T CA 1.792 63.878 62.100 -0.022 0.000 1.139 164 T CB -0.717 68.232 68.868 0.135 0.000 0.867 164 T HN 0.564 nan 8.240 nan 0.000 0.454 165 Y N 1.023 121.259 120.300 -0.107 0.000 2.242 165 Y HA -0.029 4.522 4.550 0.002 0.000 0.291 165 Y C 1.965 177.748 175.900 -0.195 0.000 1.137 165 Y CA 0.509 58.550 58.100 -0.098 0.000 1.181 165 Y CB -0.471 37.998 38.460 0.015 0.000 0.989 165 Y HN 0.209 nan 8.280 nan 0.000 0.527 166 F N 0.816 120.453 119.950 -0.521 0.000 2.102 166 F HA -0.140 4.388 4.527 0.002 0.000 0.298 166 F C 2.279 177.495 175.800 -0.972 0.000 1.105 166 F CA 1.579 59.099 58.000 -0.801 0.000 1.239 166 F CB -1.208 36.990 39.000 -1.337 0.000 0.991 166 F HN 0.047 nan 8.300 nan 0.000 0.474 167 A N 0.425 122.417 122.820 -1.380 0.000 1.940 167 A HA -0.246 4.075 4.320 0.002 0.000 0.219 167 A C 2.396 178.955 177.584 -1.709 0.000 1.176 167 A CA 1.909 52.907 52.037 -1.730 0.000 0.631 167 A CB -0.930 17.207 19.000 -1.439 0.000 0.814 167 A HN 0.508 nan 8.150 nan 0.000 0.446 168 K N -0.217 119.574 120.400 -1.016 0.000 2.026 168 K HA -0.111 4.210 4.320 0.002 0.000 0.208 168 K C 1.763 177.922 176.600 -0.735 0.000 1.048 168 K CA 1.715 57.591 56.287 -0.685 0.000 0.929 168 K CB -0.293 31.984 32.500 -0.371 0.000 0.713 168 K HN 0.237 nan 8.250 nan 0.000 0.439 169 V N 0.909 120.347 119.914 -0.793 0.000 2.490 169 V HA -0.322 3.799 4.120 0.002 0.000 0.250 169 V C 2.461 178.226 176.094 -0.548 0.000 1.061 169 V CA 1.668 63.615 62.300 -0.588 0.000 1.064 169 V CB -0.536 31.012 31.823 -0.458 0.000 0.670 169 V HN 0.519 nan 8.190 nan 0.000 0.461 170 C N -0.499 118.378 119.300 -0.704 0.000 2.466 170 C HA -0.063 4.398 4.460 0.002 0.000 0.278 170 C C 2.509 177.277 174.990 -0.371 0.000 1.288 170 C CA 0.383 59.133 59.018 -0.446 0.000 1.722 170 C CB -1.138 26.151 27.740 -0.751 0.000 2.017 170 C HN 0.522 nan 8.230 nan 0.000 0.488 171 F N 1.488 120.990 119.950 -0.746 0.000 2.186 171 F HA -0.075 4.454 4.527 0.002 0.000 0.299 171 F C 2.173 177.626 175.800 -0.579 0.000 1.090 171 F CA 1.213 58.717 58.000 -0.827 0.000 1.307 171 F CB -1.273 36.770 39.000 -1.595 0.000 1.019 171 F HN 0.217 nan 8.300 nan 0.000 0.489 172 D N -0.191 119.990 120.400 -0.365 0.000 2.097 172 D HA -0.132 4.509 4.640 0.002 0.000 0.197 172 D C 1.862 178.043 176.300 -0.198 0.000 0.984 172 D CA 1.116 55.019 54.000 -0.163 0.000 0.826 172 D CB -0.351 40.354 40.800 -0.158 0.000 0.973 172 D HN 0.253 nan 8.370 nan 0.000 0.460 173 N N -0.803 117.631 118.700 -0.443 0.000 2.392 173 N HA 0.001 4.742 4.740 0.002 0.000 0.177 173 N C 0.451 175.522 175.510 -0.732 0.000 1.066 173 N CA 0.395 53.032 53.050 -0.689 0.000 0.895 173 N CB 0.466 38.302 38.487 -1.084 0.000 0.988 173 N HN 0.202 nan 8.380 nan 0.000 0.457 174 F N -1.294 118.736 119.950 0.135 0.000 2.871 174 F HA 0.359 4.887 4.527 0.002 0.000 0.344 174 F C 2.106 178.076 175.800 0.283 0.000 1.078 174 F CA -0.631 57.487 58.000 0.197 0.000 1.149 174 F CB -0.527 38.614 39.000 0.236 0.000 1.087 174 F HN -0.168 nan 8.300 nan 0.000 0.557 175 G N 1.014 110.081 108.800 0.446 0.000 2.501 175 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 175 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 175 G C 1.321 176.396 174.900 0.292 0.000 1.114 175 G CA 1.421 46.800 45.100 0.466 0.000 0.757 175 G HN 0.456 nan 8.290 nan 0.000 0.559 176 D N -0.207 120.317 120.400 0.206 0.000 2.347 176 D HA 0.006 4.647 4.640 0.002 0.000 0.213 176 D C 1.705 178.076 176.300 0.118 0.000 0.985 176 D CA 0.549 54.631 54.000 0.138 0.000 0.879 176 D CB 0.041 40.903 40.800 0.104 0.000 0.919 176 D HN 0.177 nan 8.370 nan 0.000 0.526 177 K N 0.179 120.662 120.400 0.138 0.000 2.424 177 K HA 0.188 4.509 4.320 0.002 0.000 0.198 177 K C 0.437 177.044 176.600 0.012 0.000 1.190 177 K CA -0.000 56.337 56.287 0.083 0.000 0.935 177 K CB 1.426 33.989 32.500 0.105 0.000 1.087 177 K HN 0.026 nan 8.250 nan 0.000 0.524 178 V N 3.122 123.030 119.914 -0.010 0.000 2.498 178 V HA 0.182 4.304 4.120 0.002 0.000 0.279 178 V C 0.912 176.857 176.094 -0.248 0.000 1.048 178 V CA 0.013 62.138 62.300 -0.292 0.000 0.967 178 V CB 1.378 32.751 31.823 -0.751 0.000 0.988 178 V HN 0.152 nan 8.190 nan 0.000 0.473 179 K N 2.582 122.775 120.400 -0.344 0.000 2.374 179 K HA 0.305 4.626 4.320 0.002 0.000 0.202 179 K C -0.085 176.295 176.600 -0.365 0.000 1.040 179 K CA -0.024 56.129 56.287 -0.225 0.000 1.085 179 K CB 0.470 32.877 32.500 -0.155 0.000 0.873 179 K HN 0.570 nan 8.250 nan 0.000 0.539 180 N N 0.316 118.597 118.700 -0.698 0.000 2.480 180 N HA 0.188 4.929 4.740 0.002 0.000 0.289 180 N C -1.605 173.447 175.510 -0.763 0.000 1.073 180 N CA -0.348 52.255 53.050 -0.744 0.000 0.885 180 N CB 1.188 38.858 38.487 -1.361 0.000 1.421 180 N HN -0.013 nan 8.380 nan 0.000 0.503 181 W N 2.049 123.147 121.300 -0.337 0.000 2.689 181 W HA 0.613 5.274 4.660 0.002 0.000 0.340 181 W C -0.233 176.139 176.519 -0.246 0.000 1.060 181 W CA -0.661 56.501 57.345 -0.305 0.000 1.218 181 W CB 1.603 30.872 29.460 -0.318 0.000 1.410 181 W HN 0.139 nan 8.180 nan 0.000 0.528 182 L N 2.866 124.107 121.223 0.030 0.000 2.415 182 L HA 0.240 4.582 4.340 0.002 0.000 0.268 182 L C 1.285 178.143 176.870 -0.021 0.000 0.984 182 L CA -0.475 54.344 54.840 -0.035 0.000 0.853 182 L CB 1.833 43.810 42.059 -0.137 0.000 1.215 182 L HN 0.705 nan 8.230 nan 0.000 0.419 183 T N -0.226 114.362 114.554 0.056 0.000 2.708 183 T HA -0.010 4.341 4.350 0.002 0.000 0.266 183 T C 0.427 174.990 174.700 -0.227 0.000 1.037 183 T CA 1.218 63.337 62.100 0.031 0.000 1.146 183 T CB -0.072 69.018 68.868 0.370 0.000 0.865 183 T HN 0.134 nan 8.240 nan 0.000 0.435 184 F N 1.067 121.004 119.950 -0.022 0.000 2.576 184 F HA 0.584 5.112 4.527 0.002 0.000 0.313 184 F C -0.279 175.375 175.800 -0.243 0.000 1.078 184 F CA -1.619 56.330 58.000 -0.086 0.000 0.921 184 F CB 1.845 40.721 39.000 -0.206 0.000 1.232 184 F HN 0.018 nan 8.300 nan 0.000 0.459 185 N N 1.128 119.757 118.700 -0.119 0.000 2.408 185 N HA 0.252 4.993 4.740 0.002 0.000 0.280 185 N C -1.165 174.239 175.510 -0.178 0.000 1.002 185 N CA -0.288 52.548 53.050 -0.358 0.000 0.907 185 N CB 0.711 38.647 38.487 -0.919 0.000 1.161 185 N HN 0.632 nan 8.380 nan 0.000 0.488 186 E N 2.055 122.156 120.200 -0.165 0.000 2.202 186 E HA -0.181 4.170 4.350 0.002 0.000 0.169 186 E C -1.711 174.808 176.600 -0.134 0.000 1.536 186 E CA 0.044 56.408 56.400 -0.060 0.000 0.664 186 E CB -0.539 29.208 29.700 0.078 0.000 1.064 186 E HN 0.667 nan 8.360 nan 0.000 0.327 187 P HA -0.247 nan 4.420 nan 0.000 0.220 187 P C 1.396 178.199 177.300 -0.828 0.000 1.148 187 P CA 1.119 63.692 63.100 -0.878 0.000 0.803 187 P CB 0.202 30.788 31.700 -1.855 0.000 0.782 188 Q N 0.175 119.644 119.800 -0.550 0.000 2.046 188 Q HA -0.097 4.245 4.340 0.002 0.000 0.200 188 Q C 1.965 177.843 176.000 -0.204 0.000 0.975 188 Q CA 2.016 57.707 55.803 -0.187 0.000 0.836 188 Q CB -1.030 27.786 28.738 0.130 0.000 0.896 188 Q HN 0.158 nan 8.270 nan 0.000 0.428 189 T N 1.157 115.529 114.554 -0.302 0.000 2.708 189 T HA -0.137 4.214 4.350 0.002 0.000 0.266 189 T C 1.494 175.789 174.700 -0.675 0.000 1.037 189 T CA 1.343 63.039 62.100 -0.673 0.000 1.146 189 T CB -0.552 67.900 68.868 -0.693 0.000 0.865 189 T HN 0.308 nan 8.240 nan 0.000 0.435 190 F N 2.663 122.196 119.950 -0.695 0.000 2.043 190 F HA -0.234 4.294 4.527 0.002 0.000 0.297 190 F C 2.701 178.307 175.800 -0.324 0.000 1.121 190 F CA 2.140 59.726 58.000 -0.690 0.000 1.199 190 F CB -1.069 37.592 39.000 -0.566 0.000 0.968 190 F HN 0.262 nan 8.300 nan 0.000 0.478 191 T N -2.426 112.004 114.554 -0.206 0.000 2.674 191 T HA -0.174 4.177 4.350 0.002 0.000 0.265 191 T C 2.175 176.847 174.700 -0.046 0.000 1.039 191 T CA 1.694 63.746 62.100 -0.080 0.000 1.150 191 T CB -1.099 67.787 68.868 0.031 0.000 0.864 191 T HN 0.273 nan 8.240 nan 0.000 0.427 192 S N 1.135 116.832 115.700 -0.005 0.000 2.368 192 S HA 0.074 4.545 4.470 0.002 0.000 0.225 192 S C 1.603 176.209 174.600 0.010 0.000 1.030 192 S CA 0.986 59.231 58.200 0.075 0.000 0.999 192 S CB -0.511 62.811 63.200 0.204 0.000 0.844 192 S HN 0.450 nan 8.310 nan 0.000 0.459 193 F N 1.753 121.405 119.950 -0.496 0.000 2.335 193 F HA 0.132 4.660 4.527 0.002 0.000 0.296 193 F C 2.605 178.028 175.800 -0.629 0.000 1.091 193 F CA 0.141 57.723 58.000 -0.697 0.000 1.399 193 F CB -0.907 37.288 39.000 -1.342 0.000 1.067 193 F HN 0.088 nan 8.300 nan 0.000 0.520 194 S N -1.566 113.829 115.700 -0.507 0.000 2.406 194 S HA -0.089 4.382 4.470 0.002 0.000 0.224 194 S C 1.085 175.083 174.600 -1.003 0.000 1.030 194 S CA 0.915 58.594 58.200 -0.868 0.000 0.958 194 S CB -0.264 62.080 63.200 -1.427 0.000 0.811 194 S HN 0.386 nan 8.310 nan 0.000 0.489 195 Y N 0.181 120.316 120.300 -0.275 0.000 2.527 195 Y HA 0.446 4.997 4.550 0.002 0.000 0.247 195 Y C 1.864 177.663 175.900 -0.169 0.000 1.138 195 Y CA -0.376 57.606 58.100 -0.197 0.000 1.228 195 Y CB -0.141 38.224 38.460 -0.158 0.000 1.252 195 Y HN 0.239 nan 8.280 nan 0.000 0.531 196 G N 0.010 108.749 108.800 -0.102 0.000 2.765 196 G HA2 -0.068 3.893 3.960 0.002 0.000 0.218 196 G HA3 -0.068 3.893 3.960 0.002 0.000 0.218 196 G C 1.577 176.365 174.900 -0.186 0.000 1.271 196 G CA 0.886 45.913 45.100 -0.121 0.000 0.865 196 G HN 0.270 nan 8.290 nan 0.000 0.604 197 T N -1.974 112.412 114.554 -0.280 0.000 3.067 197 T HA 0.333 4.684 4.350 0.002 0.000 0.257 197 T C 1.902 176.406 174.700 -0.325 0.000 1.105 197 T CA 1.148 63.045 62.100 -0.338 0.000 1.104 197 T CB 0.016 68.575 68.868 -0.515 0.000 0.925 197 T HN 1.558 nan 8.240 nan 0.000 0.498 198 G N 1.258 109.862 108.800 -0.326 0.000 2.179 198 G HA2 -0.303 3.659 3.960 0.002 0.000 0.257 198 G HA3 -0.303 3.659 3.960 0.002 0.000 0.257 198 G C 0.858 175.584 174.900 -0.290 0.000 1.010 198 G CA 0.626 45.543 45.100 -0.306 0.000 0.736 198 G HN 1.336 nan 8.290 nan 0.000 0.513 199 V N -4.144 115.567 119.914 -0.339 0.000 3.306 199 V HA 0.537 4.658 4.120 0.002 0.000 0.264 199 V C 1.104 177.340 176.094 0.237 0.000 1.149 199 V CA 0.403 62.582 62.300 -0.202 0.000 1.143 199 V CB -0.501 30.965 31.823 -0.596 0.000 0.767 199 V HN 0.190 nan 8.190 nan 0.000 0.476 200 F N 1.156 120.983 119.950 -0.205 0.000 2.483 200 F HA 0.860 5.388 4.527 0.002 0.000 0.329 200 F C 0.833 175.953 175.800 -1.132 0.000 1.064 200 F CA -1.727 56.098 58.000 -0.292 0.000 0.986 200 F CB 1.355 40.266 39.000 -0.148 0.000 1.218 200 F HN 0.113 nan 8.300 nan 0.000 0.484 201 A N 3.401 125.250 122.820 -1.618 0.000 2.520 201 A HA 0.272 4.593 4.320 0.002 0.000 0.235 201 A C -1.702 175.300 177.584 -0.969 0.000 1.065 201 A CA -0.708 50.309 52.037 -1.699 0.000 0.764 201 A CB -0.538 17.471 19.000 -1.652 0.000 1.002 201 A HN 0.524 nan 8.150 nan 0.000 0.502 202 P HA 0.101 nan 4.420 nan 0.000 0.249 202 P C 0.689 177.666 177.300 -0.537 0.000 1.229 202 P CA 1.002 63.761 63.100 -0.569 0.000 0.788 202 P CB 0.032 31.560 31.700 -0.287 0.000 1.072 203 G N 0.698 109.074 108.800 -0.706 0.000 2.303 203 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 203 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 203 G C -0.236 174.602 174.900 -0.105 0.000 1.106 203 G CA -0.529 44.334 45.100 -0.394 0.000 0.900 203 G HN 0.354 nan 8.290 nan 0.000 0.495 204 R N -0.839 119.556 120.500 -0.175 0.000 2.668 204 R HA 0.850 5.191 4.340 0.002 0.000 0.279 204 R C 0.571 176.831 176.300 -0.067 0.000 0.976 204 R CA 0.085 56.165 56.100 -0.033 0.000 0.978 204 R CB 1.650 31.980 30.300 0.050 0.000 1.133 204 R HN 0.972 nan 8.270 nan 0.000 0.484 205 c N -1.801 116.780 118.600 -0.032 0.000 3.275 205 c HA 0.461 5.032 4.570 0.002 0.000 0.340 205 c C -0.198 173.866 174.090 -0.042 0.000 1.366 205 c CA -1.142 55.150 56.329 -0.061 0.000 1.227 205 c CB 1.183 43.628 42.510 -0.109 0.000 1.512 205 c HN 0.735 nan 8.230 nan 0.000 0.461 206 S N 2.341 118.007 115.700 -0.056 0.000 2.579 206 S HA 0.440 4.911 4.470 0.002 0.000 0.275 206 S C -2.414 172.156 174.600 -0.051 0.000 1.345 206 S CA 0.098 58.268 58.200 -0.050 0.000 1.031 206 S CB 0.152 63.315 63.200 -0.062 0.000 0.892 206 S HN 0.728 nan 8.310 nan 0.000 0.529 207 P HA 0.185 nan 4.420 nan 0.000 0.266 207 P C 0.926 178.195 177.300 -0.052 0.000 1.195 207 P CA 0.952 64.028 63.100 -0.040 0.000 0.768 207 P CB 0.306 31.987 31.700 -0.032 0.000 0.838 208 G N 1.314 110.082 108.800 -0.054 0.000 2.234 208 G HA2 -0.206 3.755 3.960 0.002 0.000 0.235 208 G HA3 -0.206 3.755 3.960 0.002 0.000 0.235 208 G C -0.093 174.764 174.900 -0.071 0.000 0.997 208 G CA -0.366 44.698 45.100 -0.059 0.000 0.623 208 G HN 0.436 nan 8.290 nan 0.000 0.514 209 L N 0.871 122.046 121.223 -0.079 0.000 2.360 209 L HA 0.554 4.896 4.340 0.002 0.000 0.271 209 L C -0.090 176.720 176.870 -0.099 0.000 1.057 209 L CA -0.842 53.941 54.840 -0.096 0.000 0.803 209 L CB 1.261 43.255 42.059 -0.109 0.000 1.207 209 L HN 0.097 nan 8.230 nan 0.000 0.445 210 D N 1.892 122.225 120.400 -0.112 0.000 2.468 210 D HA 0.332 4.974 4.640 0.002 0.000 0.218 210 D C -0.757 175.464 176.300 -0.132 0.000 1.155 210 D CA -0.239 53.694 54.000 -0.112 0.000 0.924 210 D CB 0.276 41.013 40.800 -0.105 0.000 1.029 210 D HN 0.593 nan 8.370 nan 0.000 0.515 211 c N 0.953 119.475 118.600 -0.130 0.000 3.291 211 c HA 0.853 5.424 4.570 0.002 0.000 0.316 211 c C 1.837 175.820 174.090 -0.179 0.000 1.391 211 c CA -0.180 56.066 56.329 -0.139 0.000 1.394 211 c CB 1.047 43.473 42.510 -0.140 0.000 1.744 211 c HN 0.408 nan 8.230 nan 0.000 0.461 212 A N -0.210 122.473 122.820 -0.228 0.000 1.940 212 A HA 0.061 4.382 4.320 0.002 0.000 0.219 212 A C 0.506 177.615 177.584 -0.792 0.000 1.176 212 A CA 1.509 53.210 52.037 -0.560 0.000 0.631 212 A CB -0.646 17.895 19.000 -0.764 0.000 0.814 212 A HN 0.988 nan 8.150 nan 0.000 0.446 213 Y N -0.887 119.336 120.300 -0.128 0.000 2.705 213 Y HA 0.314 4.865 4.550 0.002 0.000 0.355 213 Y C -2.321 173.537 175.900 -0.071 0.000 1.039 213 Y CA -2.251 55.802 58.100 -0.078 0.000 1.233 213 Y CB 1.271 39.696 38.460 -0.060 0.000 1.103 213 Y HN 0.150 nan 8.280 nan 0.000 0.624 214 P HA 0.030 nan 4.420 nan 0.000 0.237 214 P C 0.376 177.681 177.300 0.009 0.000 1.723 214 P CA 0.198 63.289 63.100 -0.014 0.000 0.882 214 P CB -0.369 31.301 31.700 -0.050 0.000 1.810 215 T N -3.873 110.709 114.554 0.046 0.000 3.380 215 T HA 0.483 4.834 4.350 0.002 0.000 0.289 215 T C 0.737 175.453 174.700 0.027 0.000 1.012 215 T CA -0.426 61.696 62.100 0.037 0.000 0.944 215 T CB 0.363 69.267 68.868 0.061 0.000 1.172 215 T HN 0.081 nan 8.240 nan 0.000 0.502 216 G N 1.028 109.839 108.800 0.019 0.000 3.099 216 G HA2 0.586 4.547 3.960 0.002 0.000 0.151 216 G HA3 0.586 4.547 3.960 0.002 0.000 0.151 216 G C -0.967 173.930 174.900 -0.005 0.000 1.265 216 G CA -0.755 44.354 45.100 0.015 0.000 0.981 216 G HN 0.366 nan 8.290 nan 0.000 0.601 217 N N -0.887 117.809 118.700 -0.007 0.000 2.747 217 N HA 0.122 4.863 4.740 0.002 0.000 0.262 217 N C 0.582 176.076 175.510 -0.025 0.000 1.261 217 N CA -0.291 52.746 53.050 -0.022 0.000 0.809 217 N CB 1.433 39.908 38.487 -0.021 0.000 1.450 217 N HN 0.128 nan 8.380 nan 0.000 0.560 218 S N 2.001 117.675 115.700 -0.044 0.000 2.440 218 S HA -0.023 4.448 4.470 0.002 0.000 0.238 218 S C 1.664 176.218 174.600 -0.077 0.000 1.010 218 S CA 0.665 58.826 58.200 -0.065 0.000 0.972 218 S CB 0.117 63.263 63.200 -0.089 0.000 0.774 218 S HN 0.603 nan 8.310 nan 0.000 0.501 219 L N 0.181 121.376 121.223 -0.046 0.000 2.567 219 L HA 0.141 4.483 4.340 0.002 0.000 0.225 219 L C 1.384 178.302 176.870 0.079 0.000 1.119 219 L CA 0.229 55.068 54.840 -0.003 0.000 0.871 219 L CB 0.129 42.182 42.059 -0.010 0.000 1.036 219 L HN 0.211 nan 8.230 nan 0.000 0.459 220 V N -1.714 118.221 119.914 0.036 0.000 3.029 220 V HA 0.005 4.126 4.120 0.002 0.000 0.230 220 V C 1.992 178.114 176.094 0.047 0.000 1.254 220 V CA 0.222 62.567 62.300 0.076 0.000 1.276 220 V CB 0.169 32.002 31.823 0.016 0.000 1.080 220 V HN 0.201 nan 8.190 nan 0.000 0.495 221 E N 1.060 121.251 120.200 -0.014 0.000 2.130 221 E HA -0.229 4.122 4.350 0.002 0.000 0.196 221 E C -0.621 175.940 176.600 -0.064 0.000 0.998 221 E CA 1.888 58.241 56.400 -0.078 0.000 0.806 221 E CB -1.183 28.459 29.700 -0.096 0.000 0.738 221 E HN 0.510 nan 8.360 nan 0.000 0.459 222 P HA -0.156 nan 4.420 nan 0.000 0.218 222 P C 0.784 178.185 177.300 0.169 0.000 1.148 222 P CA 1.184 64.313 63.100 0.049 0.000 0.822 222 P CB -0.062 31.591 31.700 -0.078 0.000 0.784 223 Y N -1.276 119.158 120.300 0.224 0.000 2.337 223 Y HA -0.061 4.490 4.550 0.002 0.000 0.293 223 Y C 2.419 178.429 175.900 0.183 0.000 1.123 223 Y CA 1.131 59.352 58.100 0.202 0.000 1.201 223 Y CB -1.607 36.795 38.460 -0.096 0.000 1.011 223 Y HN -0.077 nan 8.280 nan 0.000 0.545 224 T N -0.122 114.575 114.554 0.237 0.000 2.737 224 T HA -0.162 4.189 4.350 0.002 0.000 0.265 224 T C 2.281 177.138 174.700 0.261 0.000 1.038 224 T CA 1.351 63.579 62.100 0.213 0.000 1.144 224 T CB -0.569 68.346 68.868 0.078 0.000 0.866 224 T HN 0.395 nan 8.240 nan 0.000 0.434 225 A N 1.443 124.354 122.820 0.152 0.000 1.877 225 A HA 0.098 4.419 4.320 0.002 0.000 0.216 225 A C 2.630 180.369 177.584 0.258 0.000 1.186 225 A CA 1.911 54.060 52.037 0.188 0.000 0.620 225 A CB -1.401 17.650 19.000 0.086 0.000 0.822 225 A HN 0.508 nan 8.150 nan 0.000 0.443 226 G N -1.782 107.230 108.800 0.353 0.000 2.422 226 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 226 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 226 G C 1.617 176.812 174.900 0.491 0.000 1.146 226 G CA 1.158 46.549 45.100 0.485 0.000 0.769 226 G HN 0.720 nan 8.290 nan 0.000 0.547 227 H N 0.715 120.010 119.070 0.376 0.000 2.326 227 H HA -0.036 4.521 4.556 0.002 0.000 0.301 227 H C 2.437 177.917 175.328 0.254 0.000 1.081 227 H CA 1.337 57.569 56.048 0.307 0.000 1.334 227 H CB 0.100 29.932 29.762 0.116 0.000 1.385 227 H HN 0.201 nan 8.280 nan 0.000 0.504 228 N N 0.799 119.711 118.700 0.353 0.000 2.223 228 N HA -0.112 4.630 4.740 0.002 0.000 0.185 228 N C 2.211 177.851 175.510 0.217 0.000 1.016 228 N CA 0.739 54.000 53.050 0.351 0.000 0.863 228 N CB -0.169 38.618 38.487 0.500 0.000 0.983 228 N HN 0.439 nan 8.380 nan 0.000 0.429 229 I N 0.832 121.393 120.570 -0.015 0.000 2.226 229 I HA -0.227 3.944 4.170 0.002 0.000 0.245 229 I C 2.018 177.864 176.117 -0.451 0.000 1.100 229 I CA 0.809 61.747 61.300 -0.604 0.000 1.374 229 I CB -0.118 37.276 38.000 -1.010 0.000 1.057 229 I HN 0.061 nan 8.210 nan 0.000 0.413 230 L N -0.011 121.153 121.223 -0.099 0.000 2.093 230 L HA -0.195 4.146 4.340 0.002 0.000 0.208 230 L C 2.452 179.348 176.870 0.043 0.000 1.085 230 L CA 1.103 55.949 54.840 0.009 0.000 0.755 230 L CB -0.363 41.782 42.059 0.143 0.000 0.904 230 L HN 0.259 nan 8.230 nan 0.000 0.435 231 L N -0.661 120.595 121.223 0.056 0.000 2.093 231 L HA -0.159 4.182 4.340 0.002 0.000 0.208 231 L C 2.832 179.784 176.870 0.136 0.000 1.085 231 L CA 1.049 55.941 54.840 0.087 0.000 0.755 231 L CB -0.655 41.466 42.059 0.103 0.000 0.904 231 L HN 0.238 nan 8.230 nan 0.000 0.435 232 A N -0.939 121.975 122.820 0.158 0.000 1.898 232 A HA -0.258 4.063 4.320 0.002 0.000 0.216 232 A C 2.285 180.047 177.584 0.297 0.000 1.181 232 A CA 1.476 53.663 52.037 0.249 0.000 0.620 232 A CB -0.878 18.256 19.000 0.223 0.000 0.819 232 A HN 0.507 nan 8.150 nan 0.000 0.442 233 H N 0.214 119.370 119.070 0.144 0.000 2.353 233 H HA -0.086 4.471 4.556 0.002 0.000 0.300 233 H C 2.205 177.639 175.328 0.175 0.000 1.090 233 H CA 1.771 57.960 56.048 0.236 0.000 1.327 233 H CB -0.204 29.619 29.762 0.102 0.000 1.383 233 H HN 0.388 nan 8.280 nan 0.000 0.508 234 A N 1.414 124.280 122.820 0.076 0.000 1.902 234 A HA -0.143 4.178 4.320 0.002 0.000 0.217 234 A C 2.363 179.956 177.584 0.015 0.000 1.181 234 A CA 1.544 53.583 52.037 0.003 0.000 0.623 234 A CB -0.270 18.746 19.000 0.026 0.000 0.818 234 A HN 0.461 nan 8.150 nan 0.000 0.443 235 E N -0.165 120.087 120.200 0.087 0.000 2.106 235 E HA -0.080 4.271 4.350 0.002 0.000 0.192 235 E C 2.343 179.018 176.600 0.126 0.000 0.984 235 E CA 1.151 57.619 56.400 0.114 0.000 0.806 235 E CB -0.501 29.292 29.700 0.155 0.000 0.750 235 E HN 0.574 nan 8.360 nan 0.000 0.458 236 A N 0.937 123.846 122.820 0.149 0.000 1.930 236 A HA -0.099 4.222 4.320 0.002 0.000 0.217 236 A C 2.556 180.223 177.584 0.138 0.000 1.175 236 A CA 1.147 53.275 52.037 0.151 0.000 0.627 236 A CB -0.498 18.611 19.000 0.182 0.000 0.815 236 A HN 0.123 nan 8.150 nan 0.000 0.443 237 V N 0.356 120.261 119.914 -0.014 0.000 2.548 237 V HA -0.201 3.920 4.120 0.002 0.000 0.249 237 V C 2.263 178.391 176.094 0.057 0.000 1.055 237 V CA 2.281 64.563 62.300 -0.030 0.000 1.065 237 V CB -0.660 31.049 31.823 -0.191 0.000 0.681 237 V HN 0.699 nan 8.190 nan 0.000 0.462 238 D N 0.119 120.548 120.400 0.049 0.000 2.084 238 D HA -0.197 4.444 4.640 0.002 0.000 0.194 238 D C 2.007 178.369 176.300 0.102 0.000 0.990 238 D CA 1.454 55.489 54.000 0.059 0.000 0.826 238 D CB -0.151 40.684 40.800 0.059 0.000 0.971 238 D HN 0.268 nan 8.370 nan 0.000 0.453 239 L N -0.353 120.969 121.223 0.166 0.000 2.012 239 L HA -0.179 4.162 4.340 0.002 0.000 0.210 239 L C 2.109 179.136 176.870 0.262 0.000 1.073 239 L CA 1.763 56.759 54.840 0.259 0.000 0.748 239 L CB -1.166 41.071 42.059 0.296 0.000 0.891 239 L HN 0.194 nan 8.230 nan 0.000 0.431 240 Y N 0.769 121.077 120.300 0.013 0.000 2.097 240 Y HA -0.276 4.276 4.550 0.002 0.000 0.282 240 Y C 2.492 178.301 175.900 -0.152 0.000 1.152 240 Y CA 2.247 60.197 58.100 -0.250 0.000 1.136 240 Y CB -0.409 37.755 38.460 -0.493 0.000 0.975 240 Y HN 0.380 nan 8.280 nan 0.000 0.498 241 N N 0.269 118.954 118.700 -0.024 0.000 2.289 241 N HA -0.145 4.596 4.740 0.002 0.000 0.184 241 N C 1.507 176.902 175.510 -0.192 0.000 1.016 241 N CA 1.529 54.515 53.050 -0.106 0.000 0.872 241 N CB -0.208 38.261 38.487 -0.029 0.000 0.973 241 N HN 0.492 nan 8.380 nan 0.000 0.433 242 K N -0.601 119.684 120.400 -0.191 0.000 2.211 242 K HA 0.039 4.360 4.320 0.002 0.000 0.201 242 K C 0.708 176.884 176.600 -0.706 0.000 1.052 242 K CA 0.783 56.832 56.287 -0.396 0.000 0.973 242 K CB 0.190 32.470 32.500 -0.367 0.000 0.766 242 K HN 0.326 nan 8.250 nan 0.000 0.466 243 H N -2.914 115.938 119.070 -0.362 0.000 3.440 243 H HA 0.159 4.716 4.556 0.002 0.000 0.259 243 H C 0.245 175.034 175.328 -0.900 0.000 1.120 243 H CA 0.164 55.839 56.048 -0.621 0.000 1.191 243 H CB 0.643 29.941 29.762 -0.773 0.000 1.537 243 H HN 0.063 nan 8.280 nan 0.000 0.547 244 Y N -0.189 119.862 120.300 -0.416 0.000 2.425 244 Y HA 0.239 4.790 4.550 0.002 0.000 0.261 244 Y C 0.761 176.134 175.900 -0.880 0.000 1.084 244 Y CA -0.654 57.076 58.100 -0.616 0.000 1.248 244 Y CB 0.661 38.651 38.460 -0.784 0.000 1.270 244 Y HN -0.195 nan 8.280 nan 0.000 0.524 245 K N 2.495 122.369 120.400 -0.877 0.000 2.489 245 K HA 0.129 4.450 4.320 0.002 0.000 0.278 245 K C -0.375 176.047 176.600 -0.297 0.000 1.000 245 K CA 0.491 56.363 56.287 -0.692 0.000 1.012 245 K CB 0.329 32.588 32.500 -0.401 0.000 0.903 245 K HN 0.145 nan 8.250 nan 0.000 0.485 246 R N 3.153 123.565 120.500 -0.148 0.000 2.807 246 R HA 0.170 4.512 4.340 0.002 0.000 0.276 246 R C 0.094 176.387 176.300 -0.012 0.000 0.979 246 R CA -0.926 55.138 56.100 -0.061 0.000 0.928 246 R CB 1.234 31.523 30.300 -0.019 0.000 1.191 246 R HN 0.649 nan 8.270 nan 0.000 0.471 247 D N 0.973 121.367 120.400 -0.011 0.000 2.158 247 D HA -0.195 4.446 4.640 0.002 0.000 0.197 247 D C 1.066 177.381 176.300 0.026 0.000 0.995 247 D CA 1.696 55.700 54.000 0.005 0.000 0.846 247 D CB 0.112 40.913 40.800 0.002 0.000 0.941 247 D HN 0.569 nan 8.370 nan 0.000 0.456 248 D N -0.375 120.042 120.400 0.028 0.000 2.349 248 D HA -0.040 4.602 4.640 0.002 0.000 0.214 248 D C 0.178 176.503 176.300 0.041 0.000 1.063 248 D CA 0.099 54.119 54.000 0.035 0.000 0.847 248 D CB -0.386 40.430 40.800 0.026 0.000 0.933 248 D HN 0.172 nan 8.370 nan 0.000 0.513 249 T N -1.864 112.733 114.554 0.072 0.000 2.902 249 T HA 0.702 5.053 4.350 0.002 0.000 0.283 249 T C -0.022 174.765 174.700 0.145 0.000 1.009 249 T CA -0.937 61.233 62.100 0.116 0.000 1.051 249 T CB 2.399 71.418 68.868 0.251 0.000 0.999 249 T HN -0.056 nan 8.240 nan 0.000 0.474 250 R N 1.035 121.592 120.500 0.094 0.000 2.744 250 R HA 0.779 5.120 4.340 0.002 0.000 0.279 250 R C -1.168 175.158 176.300 0.043 0.000 0.977 250 R CA -0.920 55.231 56.100 0.085 0.000 0.906 250 R CB 2.414 32.750 30.300 0.060 0.000 1.197 250 R HN 0.773 nan 8.270 nan 0.000 0.463 251 I N 0.470 121.065 120.570 0.042 0.000 2.769 251 I HA 0.757 4.928 4.170 0.002 0.000 0.298 251 I C -0.675 175.507 176.117 0.108 0.000 1.128 251 I CA -0.227 61.065 61.300 -0.013 0.000 1.031 251 I CB 2.224 40.055 38.000 -0.282 0.000 1.235 251 I HN 0.792 nan 8.210 nan 0.000 0.423 252 G N 5.934 114.809 108.800 0.126 0.000 2.529 252 G HA2 0.571 4.532 3.960 0.002 0.000 0.238 252 G HA3 0.571 4.532 3.960 0.002 0.000 0.238 252 G C -1.980 172.975 174.900 0.092 0.000 1.207 252 G CA -0.135 45.080 45.100 0.191 0.000 0.928 252 G HN 0.805 nan 8.290 nan 0.000 0.495 253 L N -2.706 118.452 121.223 -0.108 0.000 2.671 253 L HA 0.964 5.305 4.340 0.002 0.000 0.259 253 L C -0.387 176.150 176.870 -0.555 0.000 1.021 253 L CA -1.791 52.876 54.840 -0.287 0.000 0.871 253 L CB 0.877 42.732 42.059 -0.341 0.000 1.472 253 L HN 1.576 nan 8.230 nan 0.000 0.410 254 A N 0.703 123.208 122.820 -0.524 0.000 2.318 254 A HA 0.880 5.201 4.320 0.002 0.000 0.324 254 A C -1.200 176.067 177.584 -0.529 0.000 1.170 254 A CA -0.254 51.495 52.037 -0.480 0.000 0.810 254 A CB 0.312 19.151 19.000 -0.267 0.000 1.198 254 A HN 0.526 nan 8.150 nan 0.000 0.484 255 F N 2.099 122.030 119.950 -0.031 0.000 2.443 255 F HA 0.313 4.841 4.527 0.002 0.000 0.335 255 F C 0.594 176.422 175.800 0.046 0.000 1.104 255 F CA -0.754 57.240 58.000 -0.010 0.000 1.013 255 F CB 1.592 40.613 39.000 0.035 0.000 1.136 255 F HN 0.660 nan 8.300 nan 0.000 0.470 256 D N 1.786 122.319 120.400 0.221 0.000 2.345 256 D HA 0.396 5.037 4.640 0.002 0.000 0.247 256 D C -0.791 175.664 176.300 0.258 0.000 1.108 256 D CA -0.137 53.976 54.000 0.189 0.000 0.894 256 D CB 2.095 42.940 40.800 0.075 0.000 1.203 256 D HN 0.264 nan 8.370 nan 0.000 0.430 257 V N 1.810 121.901 119.914 0.296 0.000 2.752 257 V HA 0.231 4.352 4.120 0.002 0.000 0.302 257 V C -0.233 176.049 176.094 0.314 0.000 1.133 257 V CA -0.747 61.756 62.300 0.339 0.000 0.919 257 V CB 1.775 33.872 31.823 0.457 0.000 1.026 257 V HN 0.600 nan 8.190 nan 0.000 0.429 258 M N 2.891 122.621 119.600 0.216 0.000 2.336 258 M HA 0.584 5.065 4.480 0.002 0.000 0.342 258 M C 0.813 177.167 176.300 0.091 0.000 1.128 258 M CA -0.325 55.056 55.300 0.134 0.000 1.016 258 M CB 1.969 34.626 32.600 0.095 0.000 1.665 258 M HN 0.869 nan 8.290 nan 0.000 0.445 259 G N 2.841 111.800 108.800 0.266 0.000 2.554 259 G HA2 0.353 4.314 3.960 0.002 0.000 0.238 259 G HA3 0.353 4.314 3.960 0.002 0.000 0.238 259 G C -0.401 174.287 174.900 -0.353 0.000 1.259 259 G CA -0.559 44.599 45.100 0.097 0.000 0.843 259 G HN 0.574 nan 8.290 nan 0.000 0.582 260 R N 0.071 120.086 120.500 -0.809 0.000 2.534 260 R HA 0.558 4.899 4.340 0.002 0.000 0.301 260 R C -1.204 175.020 176.300 -0.127 0.000 0.961 260 R CA -0.747 54.992 56.100 -0.601 0.000 0.871 260 R CB 1.904 31.551 30.300 -1.087 0.000 1.170 260 R HN 0.288 nan 8.270 nan 0.000 0.446 261 V N 4.035 123.916 119.914 -0.056 0.000 2.638 261 V HA 0.350 4.471 4.120 0.002 0.000 0.306 261 V C -2.331 173.898 176.094 0.225 0.000 1.052 261 V CA -2.306 60.058 62.300 0.107 0.000 0.885 261 V CB 2.612 34.429 31.823 -0.010 0.000 0.999 261 V HN 0.541 nan 8.190 nan 0.000 0.424 262 P HA -0.009 nan 4.420 nan 0.000 0.262 262 P C -0.028 177.455 177.300 0.305 0.000 1.182 262 P CA 0.403 63.648 63.100 0.241 0.000 0.761 262 P CB 0.353 32.166 31.700 0.188 0.000 0.795 263 Y N 4.854 125.232 120.300 0.129 0.000 2.070 263 Y HA -0.079 4.472 4.550 0.002 0.000 0.279 263 Y C 1.513 177.352 175.900 -0.101 0.000 1.134 263 Y CA 2.431 60.526 58.100 -0.008 0.000 1.113 263 Y CB -0.681 37.754 38.460 -0.041 0.000 0.981 263 Y HN 0.420 nan 8.280 nan 0.000 0.487 264 G N -2.015 106.800 108.800 0.024 0.000 2.971 264 G HA2 0.309 4.270 3.960 0.002 0.000 0.235 264 G HA3 0.309 4.270 3.960 0.002 0.000 0.235 264 G C 0.464 175.358 174.900 -0.009 0.000 1.351 264 G CA 0.120 45.171 45.100 -0.082 0.000 1.039 264 G HN 0.266 nan 8.290 nan 0.000 0.563 265 T N -2.547 112.001 114.554 -0.010 0.000 3.065 265 T HA 0.175 4.527 4.350 0.002 0.000 0.252 265 T C 1.464 176.190 174.700 0.043 0.000 1.099 265 T CA 0.782 62.895 62.100 0.023 0.000 1.063 265 T CB -0.082 68.795 68.868 0.015 0.000 0.948 265 T HN 0.539 nan 8.240 nan 0.000 0.506 266 S N 1.438 117.143 115.700 0.008 0.000 2.558 266 S HA 0.137 4.608 4.470 0.002 0.000 0.288 266 S C 1.017 175.604 174.600 -0.021 0.000 1.318 266 S CA -0.617 57.553 58.200 -0.050 0.000 1.056 266 S CB -0.140 62.968 63.200 -0.154 0.000 0.853 266 S HN 0.465 nan 8.310 nan 0.000 0.505 267 F N 4.026 124.002 119.950 0.044 0.000 2.451 267 F HA 0.070 4.598 4.527 0.002 0.000 0.299 267 F C 1.305 177.137 175.800 0.053 0.000 1.101 267 F CA 0.729 58.757 58.000 0.047 0.000 1.436 267 F CB -0.664 38.357 39.000 0.036 0.000 1.074 267 F HN 0.492 nan 8.300 nan 0.000 0.553 268 L N 0.436 121.323 121.223 -0.559 0.000 2.141 268 L HA -0.140 4.201 4.340 0.002 0.000 0.209 268 L C 1.830 178.661 176.870 -0.065 0.000 1.094 268 L CA 1.219 55.854 54.840 -0.341 0.000 0.763 268 L CB -0.754 41.028 42.059 -0.462 0.000 0.908 268 L HN 0.064 nan 8.230 nan 0.000 0.437 269 D N -0.249 120.136 120.400 -0.025 0.000 2.277 269 D HA -0.136 4.505 4.640 0.002 0.000 0.208 269 D C 2.058 178.427 176.300 0.115 0.000 0.962 269 D CA 0.731 54.767 54.000 0.060 0.000 0.865 269 D CB 0.135 40.995 40.800 0.099 0.000 0.939 269 D HN 0.088 nan 8.370 nan 0.000 0.510 270 K N 0.979 121.460 120.400 0.135 0.000 2.103 270 K HA -0.041 4.280 4.320 0.002 0.000 0.204 270 K C 1.851 178.559 176.600 0.180 0.000 1.052 270 K CA 1.112 57.504 56.287 0.175 0.000 0.945 270 K CB -0.029 32.585 32.500 0.189 0.000 0.722 270 K HN 0.061 nan 8.250 nan 0.000 0.443 271 Q N -0.450 119.452 119.800 0.170 0.000 2.119 271 Q HA -0.004 4.337 4.340 0.002 0.000 0.201 271 Q C 2.095 178.180 176.000 0.140 0.000 0.972 271 Q CA 1.314 57.213 55.803 0.161 0.000 0.847 271 Q CB -0.186 28.652 28.738 0.167 0.000 0.903 271 Q HN 0.415 nan 8.270 nan 0.000 0.433 272 A N 1.470 124.356 122.820 0.111 0.000 1.902 272 A HA -0.256 4.066 4.320 0.002 0.000 0.217 272 A C 1.988 179.638 177.584 0.110 0.000 1.181 272 A CA 1.555 53.647 52.037 0.092 0.000 0.623 272 A CB -0.519 18.513 19.000 0.053 0.000 0.818 272 A HN 0.420 nan 8.150 nan 0.000 0.443 273 E N -0.289 119.993 120.200 0.137 0.000 2.058 273 E HA -0.244 4.107 4.350 0.002 0.000 0.194 273 E C 1.809 178.565 176.600 0.260 0.000 0.997 273 E CA 1.420 57.908 56.400 0.147 0.000 0.801 273 E CB -0.150 29.682 29.700 0.220 0.000 0.746 273 E HN 0.540 nan 8.360 nan 0.000 0.450 274 E N 0.593 120.983 120.200 0.316 0.000 2.085 274 E HA -0.191 4.160 4.350 0.002 0.000 0.194 274 E C 2.200 178.983 176.600 0.305 0.000 0.994 274 E CA 1.010 57.628 56.400 0.364 0.000 0.801 274 E CB -0.326 29.516 29.700 0.238 0.000 0.743 274 E HN 0.319 nan 8.360 nan 0.000 0.453 275 R N 0.375 121.003 120.500 0.212 0.000 2.148 275 R HA -0.002 4.339 4.340 0.002 0.000 0.227 275 R C 2.465 178.865 176.300 0.167 0.000 1.103 275 R CA 1.086 57.292 56.100 0.177 0.000 0.983 275 R CB -0.106 30.279 30.300 0.141 0.000 0.874 275 R HN 0.024 nan 8.270 nan 0.000 0.451 276 S N -0.183 115.599 115.700 0.137 0.000 2.387 276 S HA -0.101 4.370 4.470 0.002 0.000 0.226 276 S C 1.386 176.057 174.600 0.118 0.000 1.026 276 S CA 0.781 59.022 58.200 0.068 0.000 0.972 276 S CB -0.176 63.000 63.200 -0.041 0.000 0.814 276 S HN 0.422 nan 8.310 nan 0.000 0.477 277 W N 2.261 123.649 121.300 0.146 0.000 2.358 277 W HA -0.088 4.574 4.660 0.002 0.000 0.303 277 W C 1.983 178.598 176.519 0.161 0.000 1.208 277 W CA 0.619 58.062 57.345 0.162 0.000 1.274 277 W CB -0.386 29.176 29.460 0.170 0.000 1.138 277 W HN 0.219 nan 8.180 nan 0.000 0.515 278 D N 0.097 120.732 120.400 0.391 0.000 2.092 278 D HA -0.210 4.431 4.640 0.002 0.000 0.193 278 D C 1.951 178.392 176.300 0.235 0.000 0.994 278 D CA 1.429 55.598 54.000 0.281 0.000 0.828 278 D CB -0.751 40.184 40.800 0.225 0.000 0.963 278 D HN 0.019 nan 8.370 nan 0.000 0.450 279 I N 0.542 121.226 120.570 0.191 0.000 2.394 279 I HA -0.211 3.961 4.170 0.002 0.000 0.251 279 I C 1.651 177.960 176.117 0.321 0.000 1.136 279 I CA 1.141 62.539 61.300 0.163 0.000 1.425 279 I CB -0.109 37.945 38.000 0.090 0.000 1.079 279 I HN -0.069 nan 8.210 nan 0.000 0.425 280 N N -0.168 118.707 118.700 0.291 0.000 2.240 280 N HA -0.090 4.652 4.740 0.002 0.000 0.187 280 N C 1.633 177.338 175.510 0.326 0.000 1.042 280 N CA 1.754 54.989 53.050 0.308 0.000 0.861 280 N CB -0.356 38.258 38.487 0.212 0.000 1.026 280 N HN 0.291 nan 8.380 nan 0.000 0.441 281 L N 0.231 121.628 121.223 0.290 0.000 2.130 281 L HA 0.408 4.749 4.340 0.002 0.000 0.200 281 L C 2.085 178.962 176.870 0.012 0.000 1.075 281 L CA 1.832 56.761 54.840 0.149 0.000 0.768 281 L CB -1.234 40.959 42.059 0.223 0.000 0.933 281 L HN 0.236 nan 8.230 nan 0.000 0.451 282 G N -0.585 108.293 108.800 0.130 0.000 2.469 282 G HA2 -0.366 3.595 3.960 0.002 0.000 0.220 282 G HA3 -0.366 3.595 3.960 0.002 0.000 0.220 282 G C 1.363 176.354 174.900 0.151 0.000 1.136 282 G CA 0.899 46.057 45.100 0.097 0.000 0.759 282 G HN 0.575 nan 8.290 nan 0.000 0.562 283 W N 1.242 122.534 121.300 -0.013 0.000 2.290 283 W HA -0.159 4.502 4.660 0.002 0.000 0.328 283 W C 1.956 178.321 176.519 -0.256 0.000 1.272 283 W CA 1.656 58.926 57.345 -0.124 0.000 1.262 283 W CB -0.944 28.388 29.460 -0.214 0.000 1.151 283 W HN 0.251 nan 8.180 nan 0.000 0.473 284 F N -1.253 118.799 119.950 0.171 0.000 2.678 284 F HA 0.045 4.573 4.527 0.002 0.000 0.291 284 F C 1.961 177.694 175.800 -0.111 0.000 1.123 284 F CA 0.491 58.515 58.000 0.040 0.000 1.395 284 F CB -1.166 37.857 39.000 0.039 0.000 1.121 284 F HN -0.181 nan 8.300 nan 0.000 0.592 285 L N 0.620 121.619 121.223 -0.372 0.000 2.023 285 L HA -0.073 4.268 4.340 0.002 0.000 0.205 285 L C 2.090 178.776 176.870 -0.307 0.000 1.073 285 L CA 1.992 56.446 54.840 -0.644 0.000 0.745 285 L CB -0.788 40.672 42.059 -1.000 0.000 0.900 285 L HN 0.066 nan 8.230 nan 0.000 0.435 286 E N -0.317 119.772 120.200 -0.186 0.000 2.160 286 E HA -0.195 4.157 4.350 0.002 0.000 0.195 286 E C -0.479 176.122 176.600 0.003 0.000 0.991 286 E CA 1.448 57.831 56.400 -0.029 0.000 0.810 286 E CB -0.925 28.840 29.700 0.109 0.000 0.742 286 E HN 0.498 nan 8.360 nan 0.000 0.466 287 P HA -0.153 nan 4.420 nan 0.000 0.216 287 P C 1.658 178.919 177.300 -0.064 0.000 1.153 287 P CA 1.344 64.375 63.100 -0.115 0.000 0.848 287 P CB -0.019 31.576 31.700 -0.175 0.000 0.787 288 V N -4.243 115.679 119.914 0.014 0.000 3.129 288 V HA -0.053 4.068 4.120 0.002 0.000 0.259 288 V C 1.895 178.146 176.094 0.261 0.000 1.116 288 V CA 1.184 63.568 62.300 0.141 0.000 1.127 288 V CB -1.256 30.661 31.823 0.156 0.000 0.742 288 V HN -0.082 nan 8.190 nan 0.000 0.474 289 V N 1.876 121.874 119.914 0.140 0.000 2.331 289 V HA 0.001 4.123 4.120 0.002 0.000 0.242 289 V C 2.672 178.884 176.094 0.196 0.000 1.034 289 V CA 2.337 64.776 62.300 0.232 0.000 1.027 289 V CB -0.458 31.436 31.823 0.119 0.000 0.667 289 V HN 0.755 nan 8.190 nan 0.000 0.457 290 R N -0.062 120.514 120.500 0.126 0.000 2.476 290 R HA 0.390 4.731 4.340 0.002 0.000 0.276 290 R C 1.230 177.558 176.300 0.047 0.000 0.941 290 R CA 0.825 56.985 56.100 0.100 0.000 1.088 290 R CB 0.772 31.143 30.300 0.119 0.000 1.216 290 R HN 0.438 nan 8.270 nan 0.000 0.533 291 G N 0.753 109.550 108.800 -0.005 0.000 2.131 291 G HA2 -0.235 3.727 3.960 0.002 0.000 0.223 291 G HA3 -0.235 3.727 3.960 0.002 0.000 0.223 291 G C -0.623 174.191 174.900 -0.144 0.000 0.990 291 G CA 0.289 45.325 45.100 -0.106 0.000 0.671 291 G HN 0.542 nan 8.290 nan 0.000 0.521 292 D N -2.052 118.310 120.400 -0.062 0.000 2.694 292 D HA 0.479 5.120 4.640 0.002 0.000 0.260 292 D C -0.230 176.119 176.300 0.082 0.000 1.250 292 D CA -0.630 53.393 54.000 0.038 0.000 0.763 292 D CB 0.381 41.284 40.800 0.171 0.000 1.311 292 D HN -0.019 nan 8.370 nan 0.000 0.420 293 Y N 0.422 120.885 120.300 0.272 0.000 2.426 293 Y HA 0.294 4.845 4.550 0.002 0.000 0.344 293 Y C -1.460 174.514 175.900 0.122 0.000 1.256 293 Y CA -1.063 57.136 58.100 0.165 0.000 1.451 293 Y CB -0.298 38.207 38.460 0.075 0.000 1.342 293 Y HN 0.122 nan 8.280 nan 0.000 0.600 294 P HA -0.058 nan 4.420 nan 0.000 0.267 294 P C 0.445 177.869 177.300 0.206 0.000 1.200 294 P CA 0.193 63.434 63.100 0.236 0.000 0.772 294 P CB 0.369 32.192 31.700 0.205 0.000 0.855 295 F N 2.910 122.924 119.950 0.106 0.000 2.091 295 F HA -0.290 4.238 4.527 0.002 0.000 0.299 295 F C 2.346 178.169 175.800 0.039 0.000 1.103 295 F CA 2.534 60.580 58.000 0.076 0.000 1.228 295 F CB -0.547 38.494 39.000 0.068 0.000 0.984 295 F HN 0.339 nan 8.300 nan 0.000 0.477 296 S N 0.486 116.351 115.700 0.275 0.000 2.374 296 S HA -0.329 4.142 4.470 0.002 0.000 0.227 296 S C 2.042 176.623 174.600 -0.032 0.000 1.037 296 S CA 1.792 60.081 58.200 0.149 0.000 1.024 296 S CB -0.886 62.412 63.200 0.163 0.000 0.861 296 S HN 0.555 nan 8.310 nan 0.000 0.456 297 M N 0.870 120.428 119.600 -0.071 0.000 2.117 297 M HA 0.003 4.485 4.480 0.002 0.000 0.262 297 M C 2.794 178.898 176.300 -0.326 0.000 1.065 297 M CA 1.387 56.553 55.300 -0.223 0.000 1.114 297 M CB -0.360 32.065 32.600 -0.291 0.000 1.361 297 M HN 0.295 nan 8.290 nan 0.000 0.408 298 R N 0.033 120.356 120.500 -0.295 0.000 2.115 298 R HA -0.094 4.247 4.340 0.002 0.000 0.230 298 R C 2.407 178.491 176.300 -0.360 0.000 1.111 298 R CA 1.820 57.713 56.100 -0.345 0.000 0.976 298 R CB -0.404 29.740 30.300 -0.260 0.000 0.870 298 R HN 0.473 nan 8.270 nan 0.000 0.445 299 S N -0.121 115.348 115.700 -0.384 0.000 2.461 299 S HA 0.016 4.487 4.470 0.002 0.000 0.228 299 S C 1.879 176.365 174.600 -0.190 0.000 1.005 299 S CA 0.495 58.516 58.200 -0.299 0.000 0.942 299 S CB -0.005 63.033 63.200 -0.268 0.000 0.776 299 S HN 0.188 nan 8.310 nan 0.000 0.514 300 L N 0.277 121.393 121.223 -0.179 0.000 2.362 300 L HA 0.429 4.770 4.340 0.002 0.000 0.204 300 L C 2.907 179.689 176.870 -0.148 0.000 1.060 300 L CA 0.758 55.530 54.840 -0.114 0.000 0.827 300 L CB -0.483 41.563 42.059 -0.023 0.000 1.027 300 L HN 0.377 nan 8.230 nan 0.000 0.474 301 A N -0.771 121.879 122.820 -0.283 0.000 2.016 301 A HA -0.015 4.306 4.320 0.002 0.000 0.217 301 A C 1.360 178.711 177.584 -0.389 0.000 1.162 301 A CA 0.222 52.014 52.037 -0.407 0.000 0.662 301 A CB -0.051 18.462 19.000 -0.811 0.000 0.812 301 A HN 0.312 nan 8.150 nan 0.000 0.450 302 R N -0.520 119.760 120.500 -0.367 0.000 3.883 302 R HA -0.247 4.094 4.340 0.002 0.000 0.407 302 R C 1.481 177.538 176.300 -0.404 0.000 0.242 302 R CA 1.926 57.831 56.100 -0.326 0.000 1.306 302 R CB -1.563 28.614 30.300 -0.205 0.000 0.973 302 R HN 0.738 nan 8.270 nan 0.000 0.574 303 E N 2.808 122.831 120.200 -0.296 0.000 2.338 303 E HA -0.117 4.234 4.350 0.002 0.000 0.197 303 E C 1.617 178.023 176.600 -0.323 0.000 1.007 303 E CA 1.368 57.593 56.400 -0.292 0.000 0.849 303 E CB -0.245 29.355 29.700 -0.166 0.000 0.774 303 E HN 0.502 nan 8.360 nan 0.000 0.506 304 R N -0.046 120.249 120.500 -0.342 0.000 2.276 304 R HA 0.116 4.457 4.340 0.002 0.000 0.203 304 R C 0.272 176.266 176.300 -0.510 0.000 1.017 304 R CA 0.073 55.979 56.100 -0.323 0.000 1.010 304 R CB -0.013 30.143 30.300 -0.240 0.000 0.900 304 R HN 0.067 nan 8.270 nan 0.000 0.469 305 L N 1.873 122.678 121.223 -0.696 0.000 2.277 305 L HA 0.393 4.734 4.340 0.002 0.000 0.284 305 L C -2.528 173.908 176.870 -0.724 0.000 1.028 305 L CA -2.567 51.772 54.840 -0.836 0.000 0.835 305 L CB 1.264 42.703 42.059 -1.033 0.000 1.215 305 L HN -0.231 nan 8.230 nan 0.000 0.425 306 P HA 0.060 nan 4.420 nan 0.000 0.267 306 P C -0.939 175.993 177.300 -0.614 0.000 1.200 306 P CA 0.400 63.054 63.100 -0.743 0.000 0.772 306 P CB 0.272 31.226 31.700 -1.243 0.000 0.855 307 F N 1.190 120.956 119.950 -0.307 0.000 2.371 307 F HA 0.391 4.919 4.527 0.002 0.000 0.329 307 F C 0.690 176.423 175.800 -0.112 0.000 1.107 307 F CA -0.368 57.551 58.000 -0.135 0.000 1.137 307 F CB 0.561 39.531 39.000 -0.051 0.000 1.214 307 F HN 0.177 nan 8.300 nan 0.000 0.536 308 F N 1.620 121.799 119.950 0.382 0.000 2.422 308 F HA 0.374 4.902 4.527 0.002 0.000 0.333 308 F C 0.264 176.149 175.800 0.142 0.000 1.095 308 F CA -1.032 57.107 58.000 0.232 0.000 1.038 308 F CB 1.130 40.194 39.000 0.106 0.000 1.156 308 F HN 0.258 nan 8.300 nan 0.000 0.483 309 K N 1.792 122.382 120.400 0.318 0.000 2.219 309 K HA 0.042 4.363 4.320 0.002 0.000 0.258 309 K C 0.530 177.218 176.600 0.147 0.000 1.008 309 K CA -0.422 55.972 56.287 0.178 0.000 0.928 309 K CB 0.542 33.127 32.500 0.142 0.000 0.983 309 K HN 0.549 nan 8.250 nan 0.000 0.484 310 D N 1.498 121.950 120.400 0.088 0.000 2.144 310 D HA -0.194 4.447 4.640 0.002 0.000 0.199 310 D C 1.554 177.882 176.300 0.047 0.000 0.984 310 D CA 1.381 55.417 54.000 0.060 0.000 0.834 310 D CB 0.144 40.966 40.800 0.037 0.000 0.955 310 D HN 0.629 nan 8.370 nan 0.000 0.465 311 E N 0.648 120.879 120.200 0.051 0.000 2.110 311 E HA -0.196 4.155 4.350 0.002 0.000 0.193 311 E C 1.907 178.525 176.600 0.029 0.000 0.988 311 E CA 0.858 57.281 56.400 0.039 0.000 0.804 311 E CB 0.161 29.889 29.700 0.046 0.000 0.745 311 E HN 0.350 nan 8.360 nan 0.000 0.458 312 Q N 0.128 119.956 119.800 0.048 0.000 2.123 312 Q HA -0.109 4.233 4.340 0.002 0.000 0.199 312 Q C 2.150 178.077 176.000 -0.121 0.000 0.966 312 Q CA 1.061 56.867 55.803 0.004 0.000 0.845 312 Q CB 0.004 28.811 28.738 0.115 0.000 0.907 312 Q HN 0.142 nan 8.270 nan 0.000 0.439 313 K N 0.694 121.045 120.400 -0.082 0.000 2.063 313 K HA -0.224 4.097 4.320 0.002 0.000 0.208 313 K C 2.028 178.574 176.600 -0.090 0.000 1.048 313 K CA 1.432 57.637 56.287 -0.137 0.000 0.928 313 K CB -0.014 32.477 32.500 -0.017 0.000 0.713 313 K HN 0.080 nan 8.250 nan 0.000 0.442 314 E N 1.640 121.817 120.200 -0.038 0.000 2.031 314 E HA -0.166 4.185 4.350 0.002 0.000 0.193 314 E C 1.549 178.136 176.600 -0.023 0.000 0.994 314 E CA 1.677 58.066 56.400 -0.019 0.000 0.800 314 E CB 0.098 29.797 29.700 -0.003 0.000 0.752 314 E HN 0.137 nan 8.360 nan 0.000 0.447 315 K N -0.129 120.255 120.400 -0.026 0.000 2.147 315 K HA -0.086 4.235 4.320 0.002 0.000 0.205 315 K C 2.257 178.847 176.600 -0.017 0.000 1.049 315 K CA 1.107 57.385 56.287 -0.016 0.000 0.936 315 K CB -0.138 32.358 32.500 -0.006 0.000 0.722 315 K HN 0.198 nan 8.250 nan 0.000 0.446 316 L N 0.996 122.178 121.223 -0.068 0.000 2.044 316 L HA -0.044 4.297 4.340 0.002 0.000 0.205 316 L C 0.987 177.869 176.870 0.021 0.000 1.075 316 L CA 0.056 54.857 54.840 -0.065 0.000 0.747 316 L CB -0.336 41.548 42.059 -0.292 0.000 0.903 316 L HN 0.074 nan 8.230 nan 0.000 0.435 317 A N 0.399 123.217 122.820 -0.004 0.000 2.537 317 A HA 0.348 4.669 4.320 0.002 0.000 0.260 317 A C 1.240 178.867 177.584 0.071 0.000 1.082 317 A CA 0.626 52.693 52.037 0.051 0.000 0.765 317 A CB -0.741 18.275 19.000 0.027 0.000 1.019 317 A HN 0.651 nan 8.150 nan 0.000 0.507 318 G N 2.110 110.995 108.800 0.142 0.000 2.160 318 G HA2 -0.189 3.772 3.960 0.002 0.000 0.244 318 G HA3 -0.189 3.772 3.960 0.002 0.000 0.244 318 G C 0.503 175.368 174.900 -0.057 0.000 1.022 318 G CA 0.581 45.662 45.100 -0.032 0.000 0.741 318 G HN 2.086 nan 8.290 nan 0.000 0.508 319 S N -0.230 115.596 115.700 0.210 0.000 3.456 319 S HA 0.602 5.073 4.470 0.002 0.000 0.229 319 S C 0.052 174.893 174.600 0.403 0.000 1.416 319 S CA 0.259 58.601 58.200 0.237 0.000 1.197 319 S CB -0.718 62.649 63.200 0.278 0.000 1.201 319 S HN 1.807 nan 8.310 nan 0.000 0.479 320 Y N -2.192 118.199 120.300 0.151 0.000 2.662 320 Y HA 0.566 5.118 4.550 0.002 0.000 0.334 320 Y C -0.397 175.573 175.900 0.118 0.000 1.185 320 Y CA -1.314 56.876 58.100 0.149 0.000 1.074 320 Y CB 0.209 38.770 38.460 0.168 0.000 1.330 320 Y HN -0.042 nan 8.280 nan 0.000 0.458 321 N N 1.494 120.302 118.700 0.181 0.000 2.257 321 N HA 0.197 4.938 4.740 0.002 0.000 0.200 321 N C -0.435 175.230 175.510 0.258 0.000 1.163 321 N CA 0.850 53.970 53.050 0.118 0.000 0.891 321 N CB 1.305 39.857 38.487 0.109 0.000 1.067 321 N HN 0.839 nan 8.380 nan 0.000 0.497 322 M N -0.947 118.878 119.600 0.375 0.000 2.773 322 M HA 0.508 4.989 4.480 0.002 0.000 0.270 322 M C -2.151 174.336 176.300 0.312 0.000 1.238 322 M CA -0.768 54.752 55.300 0.365 0.000 0.832 322 M CB 2.234 35.052 32.600 0.365 0.000 1.672 322 M HN -0.308 nan 8.290 nan 0.000 0.480 323 L N 0.595 121.962 121.223 0.239 0.000 2.422 323 L HA 0.896 5.237 4.340 0.002 0.000 0.264 323 L C -0.229 176.718 176.870 0.129 0.000 0.984 323 L CA -0.859 54.046 54.840 0.108 0.000 0.819 323 L CB 2.446 44.556 42.059 0.086 0.000 1.330 323 L HN 0.996 nan 8.230 nan 0.000 0.410 324 G N 2.061 110.861 108.800 -0.001 0.000 2.400 324 G HA2 0.772 4.733 3.960 0.002 0.000 0.333 324 G HA3 0.772 4.733 3.960 0.002 0.000 0.333 324 G C -1.157 173.784 174.900 0.069 0.000 1.143 324 G CA -0.476 44.642 45.100 0.031 0.000 0.914 324 G HN 0.376 nan 8.290 nan 0.000 0.480 325 L N 1.708 123.014 121.223 0.138 0.000 2.406 325 L HA 0.346 4.687 4.340 0.002 0.000 0.272 325 L C -0.967 176.011 176.870 0.179 0.000 0.980 325 L CA -1.103 53.867 54.840 0.216 0.000 0.831 325 L CB 2.184 44.403 42.059 0.267 0.000 1.253 325 L HN 0.333 nan 8.230 nan 0.000 0.406 326 N N 2.773 121.580 118.700 0.178 0.000 2.558 326 N HA 0.229 4.970 4.740 0.002 0.000 0.233 326 N C -1.205 174.441 175.510 0.228 0.000 1.038 326 N CA -0.172 52.956 53.050 0.131 0.000 0.934 326 N CB 0.653 39.215 38.487 0.124 0.000 1.175 326 N HN 0.393 nan 8.380 nan 0.000 0.512 327 Y N 1.915 122.236 120.300 0.035 0.000 2.331 327 Y HA 0.315 4.866 4.550 0.002 0.000 0.338 327 Y C -0.335 175.566 175.900 0.003 0.000 0.992 327 Y CA -0.357 57.832 58.100 0.150 0.000 1.121 327 Y CB 0.716 39.305 38.460 0.216 0.000 1.184 327 Y HN 0.477 nan 8.280 nan 0.000 0.469 328 Y N 1.698 121.791 120.300 -0.345 0.000 2.723 328 Y HA 0.262 4.813 4.550 0.002 0.000 0.272 328 Y C 0.922 176.723 175.900 -0.165 0.000 1.142 328 Y CA 0.436 58.496 58.100 -0.066 0.000 1.217 328 Y CB 1.009 39.543 38.460 0.123 0.000 1.391 328 Y HN 0.578 nan 8.280 nan 0.000 0.479 329 T N -1.545 112.888 114.554 -0.201 0.000 2.648 329 T HA 0.671 5.022 4.350 0.002 0.000 0.304 329 T C -1.141 173.595 174.700 0.060 0.000 1.312 329 T CA -0.424 61.713 62.100 0.061 0.000 1.023 329 T CB 1.260 70.279 68.868 0.251 0.000 1.612 329 T HN -0.056 nan 8.240 nan 0.000 0.487 330 S N -0.137 115.678 115.700 0.191 0.000 2.704 330 S HA 0.907 5.378 4.470 0.002 0.000 0.296 330 S C -1.413 173.131 174.600 -0.094 0.000 1.138 330 S CA -0.909 57.342 58.200 0.084 0.000 0.875 330 S CB 1.573 64.866 63.200 0.155 0.000 1.151 330 S HN 0.615 nan 8.310 nan 0.000 0.500 331 R N 0.049 120.419 120.500 -0.215 0.000 2.707 331 R HA 0.430 4.771 4.340 0.002 0.000 0.272 331 R C -1.843 174.280 176.300 -0.294 0.000 1.011 331 R CA -0.530 55.432 56.100 -0.230 0.000 0.893 331 R CB 0.858 31.117 30.300 -0.068 0.000 1.233 331 R HN 0.574 nan 8.270 nan 0.000 0.464 332 F N 0.481 120.407 119.950 -0.040 0.000 2.410 332 F HA 0.292 4.820 4.527 0.002 0.000 0.348 332 F C 0.829 176.649 175.800 0.033 0.000 1.106 332 F CA -0.010 58.006 58.000 0.027 0.000 1.163 332 F CB 1.474 40.563 39.000 0.148 0.000 1.129 332 F HN 0.132 nan 8.300 nan 0.000 0.516 333 S N 3.417 119.244 115.700 0.210 0.000 2.442 333 S HA 0.332 4.803 4.470 0.002 0.000 0.297 333 S C -0.429 174.238 174.600 0.111 0.000 1.131 333 S CA -0.867 57.392 58.200 0.098 0.000 1.092 333 S CB 1.059 64.284 63.200 0.041 0.000 0.998 333 S HN 0.487 nan 8.310 nan 0.000 0.478 334 K N 2.827 123.220 120.400 -0.013 0.000 2.323 334 K HA 0.283 4.604 4.320 0.002 0.000 0.259 334 K C -0.328 176.211 176.600 -0.101 0.000 0.947 334 K CA -0.678 55.546 56.287 -0.105 0.000 0.819 334 K CB 0.715 32.965 32.500 -0.415 0.000 1.109 334 K HN 0.586 nan 8.250 nan 0.000 0.429 335 N N 3.545 122.205 118.700 -0.068 0.000 2.407 335 N HA 0.051 4.792 4.740 0.002 0.000 0.250 335 N C -1.029 174.411 175.510 -0.117 0.000 1.236 335 N CA 0.381 53.390 53.050 -0.068 0.000 0.879 335 N CB 0.363 38.809 38.487 -0.068 0.000 1.088 335 N HN 0.454 nan 8.380 nan 0.000 0.450 336 I N 1.919 122.426 120.570 -0.105 0.000 2.478 336 I HA 0.209 4.380 4.170 0.002 0.000 0.287 336 I C -0.657 175.448 176.117 -0.021 0.000 1.042 336 I CA -0.962 60.224 61.300 -0.190 0.000 1.067 336 I CB 1.662 39.379 38.000 -0.471 0.000 1.233 336 I HN 0.457 nan 8.210 nan 0.000 0.431 337 D N 6.005 126.383 120.400 -0.036 0.000 2.339 337 D HA 0.347 4.988 4.640 0.002 0.000 0.245 337 D C 0.141 176.492 176.300 0.085 0.000 1.115 337 D CA 0.045 54.050 54.000 0.009 0.000 0.917 337 D CB 1.702 42.493 40.800 -0.015 0.000 1.192 337 D HN 0.303 nan 8.370 nan 0.000 0.428 338 I N 1.603 122.148 120.570 -0.041 0.000 2.452 338 I HA 0.063 4.235 4.170 0.002 0.000 0.287 338 I C 0.733 176.879 176.117 0.050 0.000 1.079 338 I CA 0.418 61.678 61.300 -0.067 0.000 1.387 338 I CB 0.280 38.122 38.000 -0.263 0.000 1.404 338 I HN 0.257 nan 8.210 nan 0.000 0.522 339 S N 7.336 123.124 115.700 0.147 0.000 2.615 339 S HA 0.472 4.943 4.470 0.002 0.000 0.269 339 S C -2.307 172.364 174.600 0.120 0.000 1.161 339 S CA -0.939 57.323 58.200 0.104 0.000 0.817 339 S CB 1.967 65.220 63.200 0.088 0.000 1.131 339 S HN 0.407 nan 8.310 nan 0.000 0.467 340 P HA 0.077 nan 4.420 nan 0.000 0.234 340 P C 0.103 177.438 177.300 0.058 0.000 1.167 340 P CA 0.616 63.749 63.100 0.055 0.000 0.763 340 P CB -0.237 31.482 31.700 0.032 0.000 0.835 341 N N -1.274 117.477 118.700 0.085 0.000 2.268 341 N HA 0.035 4.776 4.740 0.002 0.000 0.204 341 N C -0.495 175.100 175.510 0.141 0.000 1.124 341 N CA 0.064 53.163 53.050 0.081 0.000 0.838 341 N CB 0.086 38.614 38.487 0.069 0.000 0.994 341 N HN 0.282 nan 8.380 nan 0.000 0.489 342 Y N 0.025 120.338 120.300 0.021 0.000 2.470 342 Y HA 0.442 4.994 4.550 0.002 0.000 0.341 342 Y C -1.159 174.747 175.900 0.010 0.000 1.021 342 Y CA -0.942 57.161 58.100 0.004 0.000 1.025 342 Y CB 1.813 40.288 38.460 0.024 0.000 1.266 342 Y HN -0.240 nan 8.280 nan 0.000 0.448 343 S N 6.830 122.042 115.700 -0.814 0.000 2.575 343 S HA 0.643 5.114 4.470 0.002 0.000 0.278 343 S C -3.050 171.082 174.600 -0.779 0.000 1.139 343 S CA -1.402 56.482 58.200 -0.527 0.000 0.954 343 S CB 1.333 64.371 63.200 -0.271 0.000 1.054 343 S HN 0.474 nan 8.310 nan 0.000 0.483 344 P HA 0.207 nan 4.420 nan 0.000 0.268 344 P C 0.121 177.271 177.300 -0.250 0.000 1.205 344 P CA -0.391 62.503 63.100 -0.343 0.000 0.771 344 P CB 0.871 32.474 31.700 -0.161 0.000 0.858 345 V N 2.249 122.037 119.914 -0.210 0.000 2.806 345 V HA 0.113 4.234 4.120 0.002 0.000 0.239 345 V C 0.911 176.932 176.094 -0.122 0.000 1.113 345 V CA 0.718 62.923 62.300 -0.159 0.000 1.137 345 V CB -0.347 31.383 31.823 -0.155 0.000 0.865 345 V HN 0.344 nan 8.190 nan 0.000 0.482 346 L N 1.684 122.837 121.223 -0.117 0.000 2.352 346 L HA 0.390 4.731 4.340 0.002 0.000 0.269 346 L C 1.579 178.389 176.870 -0.099 0.000 1.034 346 L CA -0.428 54.346 54.840 -0.110 0.000 0.806 346 L CB 0.979 42.969 42.059 -0.114 0.000 1.244 346 L HN 0.301 nan 8.230 nan 0.000 0.447 347 N N -0.010 118.613 118.700 -0.128 0.000 2.149 347 N HA -0.205 4.536 4.740 0.002 0.000 0.188 347 N C 1.222 176.662 175.510 -0.117 0.000 1.019 347 N CA 1.966 54.908 53.050 -0.180 0.000 0.857 347 N CB -0.758 37.419 38.487 -0.516 0.000 0.997 347 N HN 0.835 nan 8.380 nan 0.000 0.426 348 T N -2.627 111.878 114.554 -0.083 0.000 3.113 348 T HA -0.005 4.346 4.350 0.002 0.000 0.263 348 T C 0.968 175.648 174.700 -0.033 0.000 1.143 348 T CA 0.783 62.864 62.100 -0.031 0.000 1.090 348 T CB -0.036 68.836 68.868 0.007 0.000 0.922 348 T HN -0.008 nan 8.240 nan 0.000 0.521 349 D N 1.634 122.002 120.400 -0.053 0.000 2.317 349 D HA -0.009 4.632 4.640 0.002 0.000 0.211 349 D C 1.472 177.723 176.300 -0.082 0.000 0.966 349 D CA 0.421 54.384 54.000 -0.062 0.000 0.876 349 D CB -0.272 40.483 40.800 -0.076 0.000 0.927 349 D HN 0.359 nan 8.370 nan 0.000 0.519 350 D N 0.281 120.669 120.400 -0.021 0.000 2.384 350 D HA -0.058 4.583 4.640 0.002 0.000 0.222 350 D C 1.580 177.967 176.300 0.145 0.000 0.976 350 D CA 0.295 54.331 54.000 0.060 0.000 0.915 350 D CB 0.097 40.916 40.800 0.031 0.000 0.896 350 D HN 0.146 nan 8.370 nan 0.000 0.523 351 A N -0.384 122.484 122.820 0.080 0.000 2.251 351 A HA -0.043 4.278 4.320 0.002 0.000 0.209 351 A C 0.046 177.743 177.584 0.187 0.000 1.187 351 A CA -0.218 51.889 52.037 0.117 0.000 0.823 351 A CB -0.512 18.527 19.000 0.066 0.000 0.846 351 A HN 0.204 nan 8.150 nan 0.000 0.486 352 Y N -1.864 118.434 120.300 -0.004 0.000 3.001 352 Y HA -0.123 4.429 4.550 0.002 0.000 0.199 352 Y C 0.499 176.332 175.900 -0.110 0.000 1.320 352 Y CA 0.568 58.624 58.100 -0.073 0.000 0.974 352 Y CB -1.779 36.645 38.460 -0.061 0.000 1.291 352 Y HN 0.809 nan 8.280 nan 0.000 0.465 353 A N 0.087 122.864 122.820 -0.072 0.000 2.582 353 A HA 0.714 5.035 4.320 0.002 0.000 0.297 353 A C -0.270 177.260 177.584 -0.090 0.000 1.059 353 A CA -0.259 51.735 52.037 -0.071 0.000 0.705 353 A CB 0.720 19.717 19.000 -0.006 0.000 1.279 353 A HN 0.766 nan 8.150 nan 0.000 0.404 354 S N 1.897 117.529 115.700 -0.113 0.000 2.508 354 S HA 0.634 5.106 4.470 0.002 0.000 0.284 354 S C -0.664 173.896 174.600 -0.066 0.000 1.192 354 S CA -0.649 57.491 58.200 -0.099 0.000 1.070 354 S CB 1.228 64.347 63.200 -0.136 0.000 1.004 354 S HN 0.582 nan 8.310 nan 0.000 0.493 355 Q N 2.617 122.396 119.800 -0.035 0.000 2.331 355 Q HA 0.414 4.755 4.340 0.002 0.000 0.257 355 Q C -0.434 175.575 176.000 0.016 0.000 0.957 355 Q CA -0.153 55.648 55.803 -0.003 0.000 0.923 355 Q CB 0.975 29.713 28.738 0.001 0.000 1.212 355 Q HN 0.693 nan 8.270 nan 0.000 0.443 356 E N 1.782 122.024 120.200 0.070 0.000 2.191 356 E HA 0.209 4.560 4.350 0.002 0.000 0.274 356 E C 0.479 177.172 176.600 0.156 0.000 0.948 356 E CA -0.638 55.828 56.400 0.111 0.000 0.802 356 E CB 2.396 32.188 29.700 0.153 0.000 1.137 356 E HN 0.171 nan 8.360 nan 0.000 0.397 357 V N 2.446 122.392 119.914 0.054 0.000 2.649 357 V HA -0.085 4.036 4.120 0.002 0.000 0.248 357 V C 0.275 176.376 176.094 0.011 0.000 1.054 357 V CA 1.050 63.280 62.300 -0.116 0.000 1.073 357 V CB -0.175 31.448 31.823 -0.333 0.000 0.699 357 V HN 0.516 nan 8.190 nan 0.000 0.463 358 N N -0.085 118.677 118.700 0.102 0.000 2.430 358 N HA 0.522 5.264 4.740 0.002 0.000 0.292 358 N C 0.229 175.777 175.510 0.064 0.000 1.051 358 N CA 0.076 53.187 53.050 0.103 0.000 0.917 358 N CB 1.563 40.072 38.487 0.036 0.000 1.164 358 N HN 0.273 nan 8.380 nan 0.000 0.484 359 G N 0.890 109.531 108.800 -0.265 0.000 2.588 359 G HA2 0.156 4.117 3.960 0.002 0.000 0.281 359 G HA3 0.156 4.117 3.960 0.002 0.000 0.281 359 G C -1.306 173.267 174.900 -0.545 0.000 1.236 359 G CA -0.999 43.550 45.100 -0.918 0.000 0.969 359 G HN 0.389 nan 8.290 nan 0.000 0.504 360 P HA -0.071 nan 4.420 nan 0.000 0.228 360 P C 0.477 177.641 177.300 -0.227 0.000 1.151 360 P CA 1.244 64.060 63.100 -0.473 0.000 0.770 360 P CB 0.172 31.487 31.700 -0.642 0.000 0.786 361 D N -1.657 118.601 120.400 -0.237 0.000 2.349 361 D HA 0.112 4.754 4.640 0.002 0.000 0.214 361 D C 1.433 177.689 176.300 -0.074 0.000 1.063 361 D CA 0.319 54.243 54.000 -0.127 0.000 0.847 361 D CB -0.833 39.897 40.800 -0.116 0.000 0.933 361 D HN 0.205 nan 8.370 nan 0.000 0.513 362 G N 0.302 109.059 108.800 -0.072 0.000 2.159 362 G HA2 -0.300 3.662 3.960 0.002 0.000 0.256 362 G HA3 -0.300 3.662 3.960 0.002 0.000 0.256 362 G C 0.029 174.926 174.900 -0.005 0.000 0.977 362 G CA 0.221 45.308 45.100 -0.022 0.000 0.652 362 G HN 0.469 nan 8.290 nan 0.000 0.531 363 K N 1.335 121.725 120.400 -0.016 0.000 2.164 363 K HA 0.519 4.840 4.320 0.002 0.000 0.258 363 K C -2.348 174.289 176.600 0.062 0.000 0.951 363 K CA -2.068 54.236 56.287 0.029 0.000 0.844 363 K CB 2.393 34.914 32.500 0.036 0.000 1.099 363 K HN 0.047 nan 8.250 nan 0.000 0.435 364 P HA -0.009 nan 4.420 nan 0.000 0.271 364 P C 0.638 178.012 177.300 0.122 0.000 1.218 364 P CA -0.011 63.109 63.100 0.034 0.000 0.780 364 P CB 0.766 32.483 31.700 0.029 0.000 0.901 365 I N 0.769 121.379 120.570 0.067 0.000 2.315 365 I HA -0.144 4.028 4.170 0.002 0.000 0.251 365 I C 0.928 177.038 176.117 -0.012 0.000 1.125 365 I CA 1.883 63.104 61.300 -0.131 0.000 1.392 365 I CB -0.313 37.242 38.000 -0.742 0.000 1.065 365 I HN 0.575 nan 8.210 nan 0.000 0.424 366 G N -1.132 107.757 108.800 0.148 0.000 2.663 366 G HA2 0.465 4.426 3.960 0.002 0.000 0.299 366 G HA3 0.465 4.426 3.960 0.002 0.000 0.299 366 G C -3.072 172.027 174.900 0.332 0.000 1.372 366 G CA -0.847 44.429 45.100 0.293 0.000 0.781 366 G HN -0.199 nan 8.290 nan 0.000 0.491 367 P HA 0.255 nan 4.420 nan 0.000 0.271 367 P C -2.372 175.059 177.300 0.217 0.000 1.216 367 P CA -0.961 62.283 63.100 0.240 0.000 0.771 367 P CB 0.753 32.561 31.700 0.180 0.000 0.864 368 P HA 0.106 nan 4.420 nan 0.000 0.271 368 P C 0.169 177.363 177.300 -0.176 0.000 1.216 368 P CA 0.203 63.179 63.100 -0.206 0.000 0.771 368 P CB 0.627 32.256 31.700 -0.118 0.000 0.864 369 M N 1.550 120.974 119.600 -0.294 0.000 2.495 369 M HA 0.162 4.644 4.480 0.002 0.000 0.237 369 M C 1.391 177.526 176.300 -0.276 0.000 1.131 369 M CA 0.647 55.803 55.300 -0.240 0.000 1.032 369 M CB -0.714 31.710 32.600 -0.293 0.000 1.513 369 M HN 0.743 nan 8.290 nan 0.000 0.488 370 G N 1.116 109.750 108.800 -0.277 0.000 3.330 370 G HA2 -0.193 3.768 3.960 0.002 0.000 0.197 370 G HA3 -0.193 3.768 3.960 0.002 0.000 0.197 370 G C 0.256 175.035 174.900 -0.202 0.000 1.284 370 G CA -0.047 44.922 45.100 -0.219 0.000 0.921 370 G HN 0.538 nan 8.290 nan 0.000 0.466 371 N N 1.985 120.526 118.700 -0.265 0.000 2.366 371 N HA 0.494 5.235 4.740 0.002 0.000 0.277 371 N C -1.074 174.366 175.510 -0.117 0.000 1.275 371 N CA -0.665 52.287 53.050 -0.162 0.000 0.964 371 N CB 1.416 39.803 38.487 -0.166 0.000 1.167 371 N HN 0.184 nan 8.380 nan 0.000 0.568 372 P HA -0.080 nan 4.420 nan 0.000 0.230 372 P C 0.420 177.894 177.300 0.290 0.000 1.158 372 P CA 1.148 64.358 63.100 0.184 0.000 0.769 372 P CB -0.083 31.783 31.700 0.275 0.000 0.807 373 W N -1.249 120.094 121.300 0.071 0.000 2.592 373 W HA 0.383 5.044 4.660 0.002 0.000 0.306 373 W C -0.177 176.416 176.519 0.123 0.000 0.991 373 W CA -0.373 57.069 57.345 0.163 0.000 1.430 373 W CB -0.316 29.247 29.460 0.173 0.000 1.017 373 W HN -0.302 nan 8.180 nan 0.000 0.557 374 I N 2.588 122.725 120.570 -0.722 0.000 2.301 374 I HA 0.213 4.384 4.170 0.002 0.000 0.292 374 I C -1.180 174.655 176.117 -0.470 0.000 1.046 374 I CA -0.471 60.454 61.300 -0.626 0.000 1.282 374 I CB 0.252 37.765 38.000 -0.812 0.000 1.409 374 I HN -0.279 nan 8.210 nan 0.000 0.484 375 Y N 5.799 126.117 120.300 0.030 0.000 2.350 375 Y HA 0.370 4.921 4.550 0.002 0.000 0.338 375 Y C 0.315 176.360 175.900 0.241 0.000 0.961 375 Y CA -0.826 57.343 58.100 0.115 0.000 1.100 375 Y CB 1.886 40.405 38.460 0.099 0.000 1.179 375 Y HN 0.502 nan 8.280 nan 0.000 0.454 376 M N 4.842 124.681 119.600 0.397 0.000 2.251 376 M HA 0.128 4.609 4.480 0.002 0.000 0.346 376 M C -1.659 174.914 176.300 0.455 0.000 1.499 376 M CA 0.307 55.889 55.300 0.469 0.000 1.128 376 M CB 0.070 32.922 32.600 0.420 0.000 1.809 376 M HN 0.788 nan 8.290 nan 0.000 0.464 377 Y N 7.490 127.966 120.300 0.293 0.000 2.542 377 Y HA 0.366 4.917 4.550 0.002 0.000 0.316 377 Y C -2.525 173.490 175.900 0.191 0.000 1.107 377 Y CA -1.869 56.355 58.100 0.206 0.000 1.233 377 Y CB 0.513 39.094 38.460 0.202 0.000 1.111 377 Y HN 0.572 nan 8.280 nan 0.000 0.613 378 P HA -0.216 nan 4.420 nan 0.000 0.217 378 P C 1.098 178.171 177.300 -0.379 0.000 1.151 378 P CA 2.068 64.885 63.100 -0.472 0.000 0.849 378 P CB 0.429 31.789 31.700 -0.565 0.000 0.787 379 E N -0.912 118.969 120.200 -0.531 0.000 2.171 379 E HA -0.170 4.181 4.350 0.002 0.000 0.197 379 E C 2.273 178.713 176.600 -0.267 0.000 0.997 379 E CA 1.276 57.391 56.400 -0.475 0.000 0.810 379 E CB -0.923 28.352 29.700 -0.708 0.000 0.738 379 E HN 0.299 nan 8.360 nan 0.000 0.467 380 G N 1.219 109.919 108.800 -0.166 0.000 2.442 380 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 380 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 380 G C 1.522 176.446 174.900 0.041 0.000 1.141 380 G CA 0.611 45.900 45.100 0.316 0.000 0.763 380 G HN 0.168 nan 8.290 nan 0.000 0.554 381 L N 0.794 121.747 121.223 -0.449 0.000 2.093 381 L HA 0.117 4.458 4.340 0.002 0.000 0.208 381 L C 2.613 179.378 176.870 -0.174 0.000 1.085 381 L CA 2.407 56.873 54.840 -0.624 0.000 0.755 381 L CB -0.542 41.118 42.059 -0.664 0.000 0.904 381 L HN 0.278 nan 8.230 nan 0.000 0.435 382 K N -0.738 119.591 120.400 -0.118 0.000 2.057 382 K HA -0.193 4.129 4.320 0.002 0.000 0.207 382 K C 1.693 178.297 176.600 0.006 0.000 1.049 382 K CA 1.754 58.015 56.287 -0.043 0.000 0.931 382 K CB -0.188 32.279 32.500 -0.055 0.000 0.714 382 K HN 0.372 nan 8.250 nan 0.000 0.440 383 D N 1.116 121.551 120.400 0.059 0.000 2.104 383 D HA -0.192 4.449 4.640 0.002 0.000 0.194 383 D C 1.944 178.263 176.300 0.031 0.000 0.994 383 D CA 0.981 55.048 54.000 0.112 0.000 0.830 383 D CB -0.311 40.677 40.800 0.313 0.000 0.959 383 D HN 0.194 nan 8.370 nan 0.000 0.452 384 L N 0.859 122.156 121.223 0.123 0.000 2.012 384 L HA -0.131 4.210 4.340 0.002 0.000 0.210 384 L C 2.190 179.070 176.870 0.017 0.000 1.073 384 L CA 1.460 56.343 54.840 0.071 0.000 0.748 384 L CB -0.670 41.555 42.059 0.276 0.000 0.891 384 L HN 0.010 nan 8.230 nan 0.000 0.431 385 L N -1.423 119.821 121.223 0.035 0.000 2.141 385 L HA -0.192 4.149 4.340 0.002 0.000 0.209 385 L C 2.463 179.346 176.870 0.020 0.000 1.094 385 L CA 0.847 55.714 54.840 0.044 0.000 0.763 385 L CB -0.515 41.576 42.059 0.054 0.000 0.908 385 L HN 0.339 nan 8.230 nan 0.000 0.437 386 M N -0.704 118.891 119.600 -0.008 0.000 2.296 386 M HA -0.128 4.354 4.480 0.002 0.000 0.265 386 M C 2.268 178.533 176.300 -0.058 0.000 1.064 386 M CA 1.589 56.875 55.300 -0.024 0.000 1.109 386 M CB -0.651 31.933 32.600 -0.025 0.000 1.396 386 M HN 0.226 nan 8.290 nan 0.000 0.430 387 I N -0.349 120.156 120.570 -0.107 0.000 2.286 387 I HA -0.283 3.888 4.170 0.002 0.000 0.245 387 I C 2.289 178.389 176.117 -0.028 0.000 1.104 387 I CA 0.849 62.050 61.300 -0.164 0.000 1.397 387 I CB -0.213 37.579 38.000 -0.347 0.000 1.072 387 I HN 0.196 nan 8.210 nan 0.000 0.417 388 M N 0.432 120.071 119.600 0.066 0.000 2.159 388 M HA -0.211 4.270 4.480 0.002 0.000 0.263 388 M C 2.222 178.590 176.300 0.113 0.000 1.063 388 M CA 1.631 57.031 55.300 0.167 0.000 1.110 388 M CB -1.205 31.475 32.600 0.135 0.000 1.374 388 M HN 0.201 nan 8.290 nan 0.000 0.411 389 K N 0.569 121.002 120.400 0.054 0.000 1.984 389 K HA -0.133 4.188 4.320 0.002 0.000 0.209 389 K C 1.532 178.138 176.600 0.010 0.000 1.046 389 K CA 1.797 58.108 56.287 0.040 0.000 0.934 389 K CB -0.065 32.451 32.500 0.027 0.000 0.717 389 K HN 0.404 nan 8.250 nan 0.000 0.438 390 N N -0.142 118.539 118.700 -0.031 0.000 2.416 390 N HA -0.071 4.670 4.740 0.002 0.000 0.177 390 N C 1.621 177.062 175.510 -0.115 0.000 1.036 390 N CA 0.618 53.632 53.050 -0.060 0.000 0.901 390 N CB 0.264 38.710 38.487 -0.067 0.000 0.976 390 N HN 0.179 nan 8.380 nan 0.000 0.444 391 K N -0.299 119.983 120.400 -0.196 0.000 2.329 391 K HA 0.096 4.417 4.320 0.002 0.000 0.198 391 K C -0.003 176.322 176.600 -0.459 0.000 1.085 391 K CA 0.301 56.348 56.287 -0.401 0.000 0.961 391 K CB 0.403 32.509 32.500 -0.656 0.000 0.971 391 K HN 0.073 nan 8.250 nan 0.000 0.502 392 Y N 0.184 120.482 120.300 -0.003 0.000 2.708 392 Y HA 0.313 4.864 4.550 0.002 0.000 0.287 392 Y C 0.841 176.779 175.900 0.064 0.000 1.145 392 Y CA -0.052 58.063 58.100 0.025 0.000 1.249 392 Y CB 1.022 39.484 38.460 0.004 0.000 1.152 392 Y HN 0.345 nan 8.280 nan 0.000 0.532 393 G N 0.864 109.753 108.800 0.147 0.000 2.179 393 G HA2 -0.382 3.579 3.960 0.002 0.000 0.260 393 G HA3 -0.382 3.579 3.960 0.002 0.000 0.260 393 G C 0.467 175.446 174.900 0.132 0.000 0.977 393 G CA 0.184 45.366 45.100 0.137 0.000 0.641 393 G HN 0.638 nan 8.290 nan 0.000 0.533 394 N N -0.369 118.409 118.700 0.130 0.000 2.696 394 N HA -0.143 4.598 4.740 0.002 0.000 0.256 394 N C -1.757 173.833 175.510 0.134 0.000 1.031 394 N CA 0.607 53.725 53.050 0.113 0.000 0.730 394 N CB -0.175 38.360 38.487 0.079 0.000 0.894 394 N HN 0.555 nan 8.380 nan 0.000 0.544 395 P HA 0.313 nan 4.420 nan 0.000 0.278 395 P C -2.745 174.654 177.300 0.166 0.000 1.266 395 P CA -1.196 62.034 63.100 0.216 0.000 0.807 395 P CB 0.296 32.213 31.700 0.362 0.000 1.094 396 P HA 0.111 nan 4.420 nan 0.000 0.263 396 P C -0.371 176.980 177.300 0.084 0.000 1.195 396 P CA 0.898 64.056 63.100 0.097 0.000 0.762 396 P CB 0.071 31.861 31.700 0.151 0.000 0.799 397 I N 4.517 125.057 120.570 -0.050 0.000 2.509 397 I HA 0.325 4.497 4.170 0.002 0.000 0.293 397 I C -0.474 175.510 176.117 -0.221 0.000 1.020 397 I CA -0.755 60.535 61.300 -0.016 0.000 1.088 397 I CB 1.469 39.500 38.000 0.052 0.000 1.267 397 I HN 0.336 nan 8.210 nan 0.000 0.430 398 Y N 5.097 125.439 120.300 0.070 0.000 2.350 398 Y HA 0.400 4.951 4.550 0.002 0.000 0.338 398 Y C 0.352 176.297 175.900 0.076 0.000 0.961 398 Y CA -0.873 57.258 58.100 0.051 0.000 1.100 398 Y CB 2.002 40.495 38.460 0.055 0.000 1.179 398 Y HN 0.247 nan 8.280 nan 0.000 0.454 399 I N 4.065 124.777 120.570 0.237 0.000 2.293 399 I HA -0.002 4.169 4.170 0.002 0.000 0.299 399 I C 1.323 177.529 176.117 0.149 0.000 1.153 399 I CA 0.113 61.526 61.300 0.189 0.000 1.302 399 I CB -0.442 37.696 38.000 0.229 0.000 1.460 399 I HN 0.751 nan 8.210 nan 0.000 0.552 400 T N 1.867 116.456 114.554 0.058 0.000 3.113 400 T HA 0.091 4.442 4.350 0.002 0.000 0.263 400 T C 0.583 175.249 174.700 -0.056 0.000 1.143 400 T CA 0.500 62.519 62.100 -0.135 0.000 1.090 400 T CB 0.109 68.831 68.868 -0.242 0.000 0.922 400 T HN 0.572 nan 8.240 nan 0.000 0.521 401 E N 0.542 120.729 120.200 -0.022 0.000 2.381 401 E HA 0.421 4.772 4.350 0.002 0.000 0.286 401 E C -1.472 174.987 176.600 -0.235 0.000 0.960 401 E CA -0.734 55.658 56.400 -0.013 0.000 0.793 401 E CB 1.664 31.367 29.700 0.004 0.000 1.225 401 E HN 0.216 nan 8.360 nan 0.000 0.420 402 N N 1.775 120.342 118.700 -0.220 0.000 2.635 402 N HA 0.499 5.240 4.740 0.002 0.000 0.260 402 N C -1.221 174.365 175.510 0.126 0.000 1.078 402 N CA 0.039 52.947 53.050 -0.237 0.000 1.012 402 N CB 2.024 40.497 38.487 -0.024 0.000 1.677 402 N HN 0.691 nan 8.380 nan 0.000 0.514 403 G N 1.449 110.397 108.800 0.246 0.000 2.327 403 G HA2 0.369 4.330 3.960 0.002 0.000 0.291 403 G HA3 0.369 4.330 3.960 0.002 0.000 0.291 403 G C -1.722 173.161 174.900 -0.029 0.000 1.290 403 G CA -0.433 44.820 45.100 0.255 0.000 0.857 403 G HN 0.748 nan 8.290 nan 0.000 0.520 404 I N -2.573 117.863 120.570 -0.223 0.000 2.969 404 I HA 0.905 5.076 4.170 0.002 0.000 0.307 404 I C 0.051 175.595 176.117 -0.954 0.000 1.149 404 I CA -1.267 59.699 61.300 -0.557 0.000 1.008 404 I CB 2.398 39.974 38.000 -0.707 0.000 1.232 404 I HN 1.030 nan 8.210 nan 0.000 0.435 405 G N 1.893 109.892 108.800 -1.336 0.000 2.368 405 G HA2 0.463 4.424 3.960 0.002 0.000 0.320 405 G HA3 0.463 4.424 3.960 0.002 0.000 0.320 405 G C -1.228 173.333 174.900 -0.564 0.000 1.158 405 G CA -0.377 43.913 45.100 -1.350 0.000 0.912 405 G HN 0.650 nan 8.290 nan 0.000 0.456 406 D N 1.819 122.008 120.400 -0.351 0.000 2.295 406 D HA 0.184 4.825 4.640 0.002 0.000 0.248 406 D C 0.618 176.844 176.300 -0.123 0.000 1.154 406 D CA -0.057 53.819 54.000 -0.207 0.000 0.857 406 D CB 2.211 42.927 40.800 -0.139 0.000 1.117 406 D HN 0.061 nan 8.370 nan 0.000 0.468 407 V N 2.846 122.698 119.914 -0.102 0.000 2.585 407 V HA 0.031 4.152 4.120 0.002 0.000 0.296 407 V C 0.396 176.485 176.094 -0.008 0.000 1.035 407 V CA 0.451 62.727 62.300 -0.040 0.000 1.084 407 V CB 0.864 32.668 31.823 -0.032 0.000 0.953 407 V HN 0.503 nan 8.190 nan 0.000 0.483 408 D N 3.140 123.554 120.400 0.023 0.000 2.375 408 D HA 0.426 5.067 4.640 0.002 0.000 0.241 408 D C -0.263 176.072 176.300 0.057 0.000 1.361 408 D CA -0.217 53.808 54.000 0.041 0.000 0.995 408 D CB 1.624 42.458 40.800 0.056 0.000 1.312 408 D HN 0.732 nan 8.370 nan 0.000 0.576 409 T N -0.139 114.445 114.554 0.050 0.000 2.888 409 T HA 0.388 4.739 4.350 0.002 0.000 0.288 409 T C 1.111 175.841 174.700 0.049 0.000 1.063 409 T CA -0.784 61.351 62.100 0.059 0.000 1.010 409 T CB 2.049 70.952 68.868 0.058 0.000 1.214 409 T HN 0.192 nan 8.240 nan 0.000 0.533 410 K N 0.159 120.590 120.400 0.052 0.000 2.057 410 K HA -0.094 4.227 4.320 0.002 0.000 0.206 410 K C 1.825 178.446 176.600 0.034 0.000 1.050 410 K CA 1.560 57.872 56.287 0.042 0.000 0.935 410 K CB -0.099 32.428 32.500 0.045 0.000 0.715 410 K HN 0.720 nan 8.250 nan 0.000 0.439 411 E N -0.593 119.629 120.200 0.036 0.000 2.216 411 E HA -0.032 4.319 4.350 0.002 0.000 0.192 411 E C -0.006 176.610 176.600 0.026 0.000 0.988 411 E CA 0.781 57.199 56.400 0.030 0.000 0.834 411 E CB 0.483 30.202 29.700 0.031 0.000 0.772 411 E HN 0.101 nan 8.360 nan 0.000 0.479 412 T N 2.874 117.445 114.554 0.028 0.000 3.401 412 T HA 0.242 4.593 4.350 0.002 0.000 0.341 412 T C -2.660 172.054 174.700 0.023 0.000 1.674 412 T CA -1.318 60.796 62.100 0.023 0.000 1.600 412 T CB 1.197 70.078 68.868 0.022 0.000 0.974 412 T HN -0.098 nan 8.240 nan 0.000 0.672 413 P HA 0.155 nan 4.420 nan 0.000 0.267 413 P C -0.550 176.761 177.300 0.019 0.000 1.205 413 P CA -0.665 62.449 63.100 0.023 0.000 0.765 413 P CB 0.486 32.197 31.700 0.019 0.000 0.828 414 L N 7.233 128.472 121.223 0.026 0.000 2.259 414 L HA 0.454 4.795 4.340 0.002 0.000 0.288 414 L C -2.330 174.548 176.870 0.013 0.000 1.051 414 L CA -2.446 52.405 54.840 0.019 0.000 0.824 414 L CB 0.253 42.331 42.059 0.031 0.000 1.206 414 L HN 0.246 nan 8.230 nan 0.000 0.429 415 P HA 0.043 nan 4.420 nan 0.000 0.264 415 P C 0.930 178.177 177.300 -0.089 0.000 1.183 415 P CA 0.169 63.245 63.100 -0.040 0.000 0.763 415 P CB 0.566 32.243 31.700 -0.038 0.000 0.807 416 M N 2.706 122.216 119.600 -0.150 0.000 2.106 416 M HA -0.268 4.213 4.480 0.002 0.000 0.259 416 M C 1.865 177.952 176.300 -0.355 0.000 1.068 416 M CA 1.953 57.035 55.300 -0.363 0.000 1.100 416 M CB -0.226 32.105 32.600 -0.449 0.000 1.351 416 M HN 0.465 nan 8.290 nan 0.000 0.404 417 E N -0.198 119.868 120.200 -0.223 0.000 2.085 417 E HA -0.225 4.126 4.350 0.002 0.000 0.194 417 E C 1.720 178.251 176.600 -0.114 0.000 0.994 417 E CA 1.478 57.781 56.400 -0.162 0.000 0.801 417 E CB -0.119 29.521 29.700 -0.101 0.000 0.743 417 E HN 0.638 nan 8.360 nan 0.000 0.453 418 A N 0.966 123.733 122.820 -0.087 0.000 1.929 418 A HA 0.029 4.350 4.320 0.002 0.000 0.216 418 A C 2.377 179.923 177.584 -0.064 0.000 1.176 418 A CA 1.464 53.474 52.037 -0.044 0.000 0.628 418 A CB -0.630 18.354 19.000 -0.027 0.000 0.816 418 A HN 0.415 nan 8.150 nan 0.000 0.444 419 A N -0.246 122.517 122.820 -0.096 0.000 1.969 419 A HA 0.019 4.340 4.320 0.002 0.000 0.218 419 A C 2.103 179.645 177.584 -0.071 0.000 1.169 419 A CA 1.361 53.366 52.037 -0.053 0.000 0.635 419 A CB -0.486 18.527 19.000 0.022 0.000 0.810 419 A HN 0.467 nan 8.150 nan 0.000 0.445 420 L N -0.441 120.681 121.223 -0.168 0.000 2.179 420 L HA -0.045 4.296 4.340 0.002 0.000 0.208 420 L C 0.318 177.173 176.870 -0.024 0.000 1.096 420 L CA 0.476 55.250 54.840 -0.110 0.000 0.779 420 L CB -0.475 41.479 42.059 -0.174 0.000 0.922 420 L HN 0.286 nan 8.230 nan 0.000 0.443 421 N N 1.761 120.453 118.700 -0.013 0.000 3.303 421 N HA 0.017 4.758 4.740 0.002 0.000 0.304 421 N C -0.472 175.072 175.510 0.057 0.000 1.302 421 N CA 0.044 53.129 53.050 0.058 0.000 1.213 421 N CB -0.081 38.462 38.487 0.093 0.000 1.481 421 N HN 0.258 nan 8.380 nan 0.000 0.546 422 D N 0.098 120.502 120.400 0.006 0.000 2.688 422 D HA -0.085 4.556 4.640 0.002 0.000 0.228 422 D C 1.200 177.458 176.300 -0.069 0.000 1.116 422 D CA -0.653 53.297 54.000 -0.085 0.000 1.023 422 D CB -0.526 40.243 40.800 -0.051 0.000 1.100 422 D HN 0.465 nan 8.370 nan 0.000 0.487 423 Y N 0.151 120.442 120.300 -0.016 0.000 2.352 423 Y HA 0.001 4.552 4.550 0.002 0.000 0.292 423 Y C 1.746 177.635 175.900 -0.020 0.000 1.136 423 Y CA 0.567 58.654 58.100 -0.022 0.000 1.227 423 Y CB -0.357 38.090 38.460 -0.021 0.000 0.991 423 Y HN -0.046 nan 8.280 nan 0.000 0.545 424 K N 0.694 120.858 120.400 -0.394 0.000 2.057 424 K HA -0.166 4.155 4.320 0.002 0.000 0.206 424 K C 2.336 178.906 176.600 -0.050 0.000 1.050 424 K CA 1.520 57.704 56.287 -0.171 0.000 0.935 424 K CB -0.237 32.087 32.500 -0.295 0.000 0.715 424 K HN 0.372 nan 8.250 nan 0.000 0.439 425 R N 1.163 121.601 120.500 -0.104 0.000 2.073 425 R HA -0.157 4.184 4.340 0.002 0.000 0.234 425 R C 2.328 178.663 176.300 0.059 0.000 1.134 425 R CA 1.124 57.200 56.100 -0.039 0.000 0.952 425 R CB -0.317 29.946 30.300 -0.062 0.000 0.850 425 R HN 0.072 nan 8.270 nan 0.000 0.433 426 L N 1.681 122.912 121.223 0.013 0.000 1.989 426 L HA -0.199 4.143 4.340 0.002 0.000 0.211 426 L C 1.798 178.594 176.870 -0.122 0.000 1.071 426 L CA 2.490 57.294 54.840 -0.060 0.000 0.749 426 L CB -0.990 41.027 42.059 -0.070 0.000 0.890 426 L HN 0.298 nan 8.230 nan 0.000 0.431 427 D N -2.099 118.282 120.400 -0.031 0.000 2.123 427 D HA -0.325 4.316 4.640 0.002 0.000 0.196 427 D C 2.184 178.522 176.300 0.063 0.000 0.992 427 D CA 1.653 55.642 54.000 -0.018 0.000 0.833 427 D CB -0.352 40.487 40.800 0.066 0.000 0.954 427 D HN 0.515 nan 8.370 nan 0.000 0.455 428 Y N 0.688 121.003 120.300 0.024 0.000 2.145 428 Y HA -0.107 4.444 4.550 0.002 0.000 0.286 428 Y C 2.065 178.091 175.900 0.210 0.000 1.145 428 Y CA 1.562 59.748 58.100 0.143 0.000 1.148 428 Y CB -0.331 38.191 38.460 0.103 0.000 0.981 428 Y HN 0.051 nan 8.280 nan 0.000 0.507 429 I N 0.212 120.979 120.570 0.327 0.000 2.179 429 I HA -0.374 3.797 4.170 0.002 0.000 0.242 429 I C 2.395 178.484 176.117 -0.047 0.000 1.088 429 I CA 1.814 63.240 61.300 0.211 0.000 1.357 429 I CB -0.535 37.571 38.000 0.177 0.000 1.051 429 I HN 0.357 nan 8.210 nan 0.000 0.409 430 Q N 0.315 119.968 119.800 -0.244 0.000 2.096 430 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 430 Q C 2.358 178.274 176.000 -0.140 0.000 0.982 430 Q CA 1.468 57.056 55.803 -0.359 0.000 0.850 430 Q CB -0.220 28.191 28.738 -0.546 0.000 0.901 430 Q HN 0.471 nan 8.270 nan 0.000 0.422 431 R N -0.405 120.044 120.500 -0.085 0.000 2.096 431 R HA -0.129 4.213 4.340 0.002 0.000 0.235 431 R C 1.932 178.145 176.300 -0.145 0.000 1.127 431 R CA 1.407 57.448 56.100 -0.099 0.000 0.968 431 R CB -0.190 30.029 30.300 -0.135 0.000 0.861 431 R HN 0.403 nan 8.270 nan 0.000 0.440 432 H N -0.000 118.995 119.070 -0.125 0.000 2.428 432 H HA 0.028 4.585 4.556 0.002 0.000 0.296 432 H C 1.892 177.210 175.328 -0.017 0.000 1.062 432 H CA 1.214 57.226 56.048 -0.059 0.000 1.350 432 H CB 0.031 29.790 29.762 -0.005 0.000 1.403 432 H HN 0.111 nan 8.280 nan 0.000 0.533 433 I N 0.050 120.612 120.570 -0.013 0.000 2.315 433 I HA -0.216 3.955 4.170 0.002 0.000 0.248 433 I C 2.488 178.788 176.117 0.305 0.000 1.117 433 I CA 0.849 62.145 61.300 -0.007 0.000 1.404 433 I CB -0.248 37.644 38.000 -0.179 0.000 1.071 433 I HN 0.304 nan 8.210 nan 0.000 0.419 434 A N 0.358 123.318 122.820 0.233 0.000 1.933 434 A HA -0.184 4.137 4.320 0.002 0.000 0.218 434 A C 2.357 180.081 177.584 0.232 0.000 1.175 434 A CA 2.257 54.513 52.037 0.365 0.000 0.628 434 A CB -0.983 18.176 19.000 0.265 0.000 0.814 434 A HN 0.346 nan 8.150 nan 0.000 0.444 435 T N 0.526 115.141 114.554 0.102 0.000 2.833 435 T HA -0.054 4.297 4.350 0.002 0.000 0.269 435 T C 1.736 176.500 174.700 0.107 0.000 1.054 435 T CA 1.242 63.362 62.100 0.034 0.000 1.135 435 T CB -0.334 68.485 68.868 -0.082 0.000 0.869 435 T HN 0.371 nan 8.240 nan 0.000 0.466 436 L N 0.672 122.023 121.223 0.213 0.000 2.083 436 L HA -0.095 4.246 4.340 0.002 0.000 0.209 436 L C 2.630 179.682 176.870 0.304 0.000 1.083 436 L CA 1.174 56.191 54.840 0.296 0.000 0.752 436 L CB -0.456 41.842 42.059 0.398 0.000 0.899 436 L HN 0.200 nan 8.230 nan 0.000 0.433 437 K N 0.894 121.473 120.400 0.298 0.000 2.057 437 K HA -0.171 4.150 4.320 0.002 0.000 0.206 437 K C 1.826 178.392 176.600 -0.057 0.000 1.050 437 K CA 1.485 57.767 56.287 -0.008 0.000 0.935 437 K CB -0.114 32.328 32.500 -0.097 0.000 0.715 437 K HN 0.294 nan 8.250 nan 0.000 0.439 438 E N -0.033 120.156 120.200 -0.019 0.000 2.077 438 E HA -0.142 4.209 4.350 0.002 0.000 0.193 438 E C 2.029 178.616 176.600 -0.022 0.000 0.989 438 E CA 1.481 57.851 56.400 -0.051 0.000 0.800 438 E CB -0.100 29.576 29.700 -0.039 0.000 0.746 438 E HN 0.270 nan 8.360 nan 0.000 0.452 439 S N 0.991 116.704 115.700 0.021 0.000 2.368 439 S HA -0.104 4.368 4.470 0.002 0.000 0.225 439 S C 2.069 176.693 174.600 0.040 0.000 1.030 439 S CA 0.735 58.956 58.200 0.035 0.000 0.999 439 S CB -0.157 63.083 63.200 0.066 0.000 0.844 439 S HN 0.204 nan 8.310 nan 0.000 0.459 440 I N 1.808 122.410 120.570 0.054 0.000 2.226 440 I HA -0.179 3.992 4.170 0.002 0.000 0.245 440 I C 1.415 177.530 176.117 -0.002 0.000 1.100 440 I CA 1.105 62.435 61.300 0.050 0.000 1.374 440 I CB -0.402 37.631 38.000 0.055 0.000 1.057 440 I HN 0.160 nan 8.210 nan 0.000 0.413 441 D N 0.667 121.040 120.400 -0.045 0.000 2.378 441 D HA -0.007 4.634 4.640 0.002 0.000 0.227 441 D C 1.527 177.804 176.300 -0.039 0.000 1.012 441 D CA 0.892 54.854 54.000 -0.064 0.000 0.905 441 D CB 0.151 40.885 40.800 -0.110 0.000 0.895 441 D HN 0.369 nan 8.370 nan 0.000 0.532 442 L N -1.150 120.061 121.223 -0.019 0.000 2.959 442 L HA 0.292 4.633 4.340 0.002 0.000 0.259 442 L C 1.288 178.159 176.870 0.002 0.000 1.185 442 L CA -0.026 54.807 54.840 -0.012 0.000 0.998 442 L CB 0.687 42.739 42.059 -0.011 0.000 1.337 442 L HN 0.056 nan 8.230 nan 0.000 0.555 443 G N -0.187 108.620 108.800 0.011 0.000 2.176 443 G HA2 -0.280 3.681 3.960 0.002 0.000 0.232 443 G HA3 -0.280 3.681 3.960 0.002 0.000 0.232 443 G C 0.393 175.317 174.900 0.040 0.000 0.986 443 G CA 0.312 45.426 45.100 0.023 0.000 0.643 443 G HN 0.312 nan 8.290 nan 0.000 0.522 444 S N -0.005 115.724 115.700 0.049 0.000 2.549 444 S HA 0.295 4.766 4.470 0.002 0.000 0.286 444 S C 1.003 175.655 174.600 0.085 0.000 1.314 444 S CA 0.555 58.796 58.200 0.068 0.000 1.062 444 S CB 0.657 63.905 63.200 0.080 0.000 0.865 444 S HN 0.438 nan 8.310 nan 0.000 0.498 445 N N 3.837 122.585 118.700 0.080 0.000 2.389 445 N HA 0.087 4.828 4.740 0.002 0.000 0.237 445 N C -0.276 175.265 175.510 0.050 0.000 1.148 445 N CA -0.172 52.923 53.050 0.075 0.000 0.854 445 N CB -0.042 38.487 38.487 0.072 0.000 1.115 445 N HN 0.412 nan 8.380 nan 0.000 0.492 446 V N 0.655 120.621 119.914 0.086 0.000 2.715 446 V HA 0.072 4.193 4.120 0.002 0.000 0.299 446 V C 0.584 176.675 176.094 -0.004 0.000 1.054 446 V CA 0.666 62.992 62.300 0.043 0.000 1.077 446 V CB 1.161 33.087 31.823 0.170 0.000 0.972 446 V HN 0.418 nan 8.190 nan 0.000 0.484 447 Q N 4.346 123.856 119.800 -0.483 0.000 2.140 447 Q HA 0.418 4.759 4.340 0.002 0.000 0.227 447 Q C 0.303 175.309 176.000 -1.656 0.000 0.798 447 Q CA 0.402 55.687 55.803 -0.862 0.000 0.987 447 Q CB 1.583 29.906 28.738 -0.692 0.000 1.161 447 Q HN 0.957 nan 8.270 nan 0.000 0.480 448 G N 0.155 108.117 108.800 -1.397 0.000 2.547 448 G HA2 0.394 4.355 3.960 0.002 0.000 0.291 448 G HA3 0.394 4.355 3.960 0.002 0.000 0.291 448 G C -2.543 172.200 174.900 -0.262 0.000 1.471 448 G CA -0.514 44.008 45.100 -0.964 0.000 0.798 448 G HN 0.026 nan 8.290 nan 0.000 0.504 449 Y N 0.165 120.213 120.300 -0.421 0.000 2.433 449 Y HA 0.758 5.309 4.550 0.002 0.000 0.337 449 Y C -1.956 173.865 175.900 -0.130 0.000 1.026 449 Y CA -1.649 56.403 58.100 -0.079 0.000 1.037 449 Y CB 1.794 40.256 38.460 0.004 0.000 1.245 449 Y HN 0.431 nan 8.280 nan 0.000 0.443 450 F N 4.971 124.640 119.950 -0.467 0.000 2.460 450 F HA 0.705 5.233 4.527 0.002 0.000 0.341 450 F C 0.239 175.770 175.800 -0.449 0.000 1.130 450 F CA -0.869 56.952 58.000 -0.298 0.000 0.962 450 F CB 1.657 40.554 39.000 -0.172 0.000 1.171 450 F HN 0.718 nan 8.300 nan 0.000 0.436 451 A N 4.626 127.420 122.820 -0.043 0.000 2.492 451 A HA 0.070 4.391 4.320 0.002 0.000 0.254 451 A C -0.410 177.269 177.584 0.158 0.000 1.091 451 A CA -0.435 51.647 52.037 0.076 0.000 0.768 451 A CB 0.162 19.310 19.000 0.246 0.000 1.028 451 A HN 0.905 nan 8.150 nan 0.000 0.498 452 W N 3.029 124.373 121.300 0.072 0.000 2.304 452 W HA 0.356 5.017 4.660 0.002 0.000 0.313 452 W C -0.602 176.022 176.519 0.176 0.000 1.323 452 W CA 0.634 58.054 57.345 0.124 0.000 1.223 452 W CB 0.373 29.950 29.460 0.194 0.000 1.237 452 W HN 0.920 nan 8.180 nan 0.000 0.535 453 S N 4.561 119.529 115.700 -1.220 0.000 3.740 453 S HA -0.265 4.206 4.470 0.002 0.000 0.713 453 S C 0.240 174.636 174.600 -0.340 0.000 0.505 453 S CA 0.125 57.733 58.200 -0.986 0.000 1.448 453 S CB -1.481 61.287 63.200 -0.719 0.000 0.874 453 S HN 0.719 nan 8.310 nan 0.000 1.048 454 L N 3.308 124.391 121.223 -0.233 0.000 2.156 454 L HA 0.349 4.691 4.340 0.002 0.000 0.208 454 L C 0.314 177.140 176.870 -0.073 0.000 1.095 454 L CA 1.927 56.731 54.840 -0.061 0.000 0.770 454 L CB 0.026 42.099 42.059 0.024 0.000 0.914 454 L HN 0.654 nan 8.230 nan 0.000 0.439 455 L N -0.628 120.518 121.223 -0.128 0.000 2.371 455 L HA 0.436 4.777 4.340 0.002 0.000 0.262 455 L C -0.657 176.158 176.870 -0.091 0.000 1.006 455 L CA -1.128 53.662 54.840 -0.083 0.000 0.818 455 L CB 1.325 43.348 42.059 -0.060 0.000 1.354 455 L HN -0.236 nan 8.230 nan 0.000 0.415 456 D N 1.785 122.155 120.400 -0.050 0.000 2.443 456 D HA 0.255 4.896 4.640 0.002 0.000 0.239 456 D C -0.519 175.791 176.300 0.015 0.000 1.136 456 D CA 0.516 54.505 54.000 -0.017 0.000 0.879 456 D CB 0.794 41.537 40.800 -0.094 0.000 1.195 456 D HN 0.679 nan 8.370 nan 0.000 0.443 457 N N -0.439 118.301 118.700 0.067 0.000 3.344 457 N HA 0.281 5.022 4.740 0.002 0.000 0.296 457 N C -1.431 174.081 175.510 0.004 0.000 1.571 457 N CA -0.899 52.200 53.050 0.082 0.000 0.844 457 N CB 0.284 38.738 38.487 -0.056 0.000 1.718 457 N HN 0.191 nan 8.380 nan 0.000 0.589 458 F N 1.105 120.819 119.950 -0.393 0.000 2.471 458 F HA 0.300 4.829 4.527 0.002 0.000 0.365 458 F C 0.147 175.505 175.800 -0.736 0.000 1.095 458 F CA -0.228 57.247 58.000 -0.875 0.000 1.174 458 F CB 0.494 38.944 39.000 -0.916 0.000 1.105 458 F HN 0.332 nan 8.300 nan 0.000 0.535 459 E N 7.571 127.152 120.200 -1.031 0.000 2.280 459 E HA 0.029 4.380 4.350 0.002 0.000 0.279 459 E C -0.082 176.040 176.600 -0.797 0.000 1.325 459 E CA -0.018 55.926 56.400 -0.761 0.000 1.486 459 E CB -0.309 29.226 29.700 -0.274 0.000 1.466 459 E HN 0.856 nan 8.360 nan 0.000 0.473 460 W N 0.249 121.106 121.300 -0.739 0.000 2.047 460 W HA -0.437 4.224 4.660 0.002 0.000 0.283 460 W C 1.566 177.987 176.519 -0.163 0.000 1.201 460 W CA 1.134 58.200 57.345 -0.466 0.000 1.140 460 W CB -1.811 27.393 29.460 -0.427 0.000 0.885 460 W HN 0.516 nan 8.180 nan 0.000 0.538 461 F N 0.030 120.353 119.950 0.621 0.000 2.494 461 F HA 0.293 4.821 4.527 0.002 0.000 0.298 461 F C 1.743 177.660 175.800 0.195 0.000 1.106 461 F CA 1.019 59.304 58.000 0.475 0.000 1.452 461 F CB -1.587 37.736 39.000 0.537 0.000 1.085 461 F HN 0.186 nan 8.300 nan 0.000 0.569 462 A N 0.450 123.175 122.820 -0.159 0.000 2.218 462 A HA 0.489 4.810 4.320 0.002 0.000 0.209 462 A C 2.033 179.498 177.584 -0.198 0.000 1.168 462 A CA 0.606 52.597 52.037 -0.076 0.000 0.804 462 A CB -1.326 17.597 19.000 -0.130 0.000 0.834 462 A HN 0.845 nan 8.150 nan 0.000 0.482 463 G N -0.189 108.279 108.800 -0.553 0.000 2.634 463 G HA2 -0.348 3.613 3.960 0.002 0.000 0.309 463 G HA3 -0.348 3.613 3.960 0.002 0.000 0.309 463 G C 0.312 174.793 174.900 -0.698 0.000 1.265 463 G CA 0.752 45.372 45.100 -0.800 0.000 0.998 463 G HN 0.596 nan 8.290 nan 0.000 0.551 464 F N 2.238 122.146 119.950 -0.069 0.000 2.713 464 F HA 0.318 4.846 4.527 0.002 0.000 0.294 464 F C 2.472 178.267 175.800 -0.008 0.000 1.152 464 F CA 0.752 58.738 58.000 -0.024 0.000 1.385 464 F CB 0.514 39.536 39.000 0.036 0.000 0.981 464 F HN 0.525 nan 8.300 nan 0.000 0.514 465 T N -3.480 111.136 114.554 0.102 0.000 3.113 465 T HA 0.111 4.463 4.350 0.002 0.000 0.256 465 T C 0.452 175.196 174.700 0.072 0.000 1.131 465 T CA 0.318 62.474 62.100 0.094 0.000 1.074 465 T CB -0.118 68.802 68.868 0.086 0.000 0.944 465 T HN 0.222 nan 8.240 nan 0.000 0.516 466 E N 0.764 121.011 120.200 0.077 0.000 2.263 466 E HA 0.435 4.786 4.350 0.002 0.000 0.268 466 E C -1.033 175.640 176.600 0.122 0.000 0.884 466 E CA -0.728 55.716 56.400 0.073 0.000 0.766 466 E CB 1.992 31.774 29.700 0.137 0.000 1.196 466 E HN 0.228 nan 8.360 nan 0.000 0.416 467 R N 2.537 123.062 120.500 0.042 0.000 2.215 467 R HA 0.254 4.595 4.340 0.002 0.000 0.336 467 R C -0.282 176.036 176.300 0.030 0.000 0.996 467 R CA -0.202 55.938 56.100 0.068 0.000 0.847 467 R CB 0.666 30.988 30.300 0.038 0.000 1.127 467 R HN 0.604 nan 8.270 nan 0.000 0.465 468 Y N 0.494 120.805 120.300 0.019 0.000 2.458 468 Y HA 0.196 4.747 4.550 0.002 0.000 0.256 468 Y C 1.583 177.459 175.900 -0.039 0.000 1.159 468 Y CA -0.182 57.939 58.100 0.035 0.000 1.261 468 Y CB 0.897 39.462 38.460 0.174 0.000 1.119 468 Y HN 0.693 nan 8.280 nan 0.000 0.524 469 G N 0.730 109.576 108.800 0.077 0.000 2.569 469 G HA2 0.261 4.222 3.960 0.002 0.000 0.249 469 G HA3 0.261 4.222 3.960 0.002 0.000 0.249 469 G C 1.037 175.967 174.900 0.050 0.000 1.216 469 G CA -0.267 44.841 45.100 0.014 0.000 0.845 469 G HN 0.440 nan 8.290 nan 0.000 0.568 470 I N -1.424 119.174 120.570 0.047 0.000 3.603 470 I HA 0.275 4.447 4.170 0.002 0.000 0.297 470 I C -0.205 175.964 176.117 0.087 0.000 1.269 470 I CA -0.017 61.330 61.300 0.079 0.000 1.361 470 I CB 0.128 38.183 38.000 0.091 0.000 1.063 470 I HN 0.016 nan 8.210 nan 0.000 0.448 471 V N 1.468 121.426 119.914 0.073 0.000 2.444 471 V HA 0.286 4.407 4.120 0.002 0.000 0.294 471 V C -0.858 175.318 176.094 0.137 0.000 1.022 471 V CA -0.692 61.667 62.300 0.099 0.000 0.850 471 V CB 1.457 33.306 31.823 0.044 0.000 0.992 471 V HN 0.195 nan 8.190 nan 0.000 0.426 472 Y N 4.883 125.231 120.300 0.081 0.000 2.359 472 Y HA 0.495 5.046 4.550 0.002 0.000 0.330 472 Y C -0.090 175.886 175.900 0.127 0.000 1.143 472 Y CA 0.044 58.198 58.100 0.091 0.000 1.318 472 Y CB 1.279 39.791 38.460 0.088 0.000 1.234 472 Y HN 0.396 nan 8.280 nan 0.000 0.522 473 V N 6.577 126.252 119.914 -0.398 0.000 2.350 473 V HA 0.116 4.237 4.120 0.002 0.000 0.285 473 V C -0.599 175.263 176.094 -0.388 0.000 1.014 473 V CA -0.965 61.198 62.300 -0.229 0.000 0.831 473 V CB 1.298 33.024 31.823 -0.161 0.000 1.000 473 V HN 0.705 nan 8.190 nan 0.000 0.433 474 D N 4.105 124.491 120.400 -0.024 0.000 2.470 474 D HA 0.166 4.807 4.640 0.002 0.000 0.226 474 D C 1.301 177.586 176.300 -0.025 0.000 1.196 474 D CA -0.297 53.739 54.000 0.060 0.000 0.979 474 D CB 0.722 41.718 40.800 0.325 0.000 1.059 474 D HN 0.282 nan 8.370 nan 0.000 0.515 475 R N 1.816 122.233 120.500 -0.139 0.000 2.200 475 R HA -0.042 4.300 4.340 0.002 0.000 0.234 475 R C 1.440 177.683 176.300 -0.095 0.000 1.127 475 R CA 0.990 56.992 56.100 -0.163 0.000 0.989 475 R CB -0.221 29.888 30.300 -0.319 0.000 0.869 475 R HN 0.516 nan 8.270 nan 0.000 0.459 476 N N -0.025 118.645 118.700 -0.050 0.000 2.494 476 N HA -0.016 4.726 4.740 0.002 0.000 0.182 476 N C -0.398 175.115 175.510 0.004 0.000 1.076 476 N CA 0.329 53.366 53.050 -0.021 0.000 0.908 476 N CB 0.211 38.698 38.487 -0.001 0.000 0.967 476 N HN 0.113 nan 8.380 nan 0.000 0.449 477 N N 0.809 119.523 118.700 0.023 0.000 2.726 477 N HA 0.121 4.862 4.740 0.002 0.000 0.253 477 N C -1.086 174.443 175.510 0.032 0.000 1.530 477 N CA -0.150 52.923 53.050 0.039 0.000 0.772 477 N CB 0.722 39.256 38.487 0.079 0.000 1.220 477 N HN 0.080 nan 8.380 nan 0.000 0.508 478 N N -0.453 118.249 118.700 0.004 0.000 2.714 478 N HA -0.220 4.521 4.740 0.002 0.000 0.250 478 N C -0.525 174.982 175.510 -0.006 0.000 1.117 478 N CA 0.655 53.702 53.050 -0.006 0.000 0.719 478 N CB -1.590 36.892 38.487 -0.009 0.000 1.081 478 N HN 0.606 nan 8.380 nan 0.000 0.557 479 C N -0.998 118.297 119.300 -0.009 0.000 4.268 479 C HA -0.196 4.265 4.460 0.002 0.000 0.299 479 C C 0.964 175.955 174.990 0.001 0.000 1.429 479 C CA 0.940 59.949 59.018 -0.016 0.000 2.018 479 C CB -2.875 24.852 27.740 -0.022 0.000 1.277 479 C HN 0.584 nan 8.230 nan 0.000 0.767 480 T N 0.853 115.427 114.554 0.033 0.000 2.928 480 T HA 0.284 4.636 4.350 0.002 0.000 0.305 480 T C 0.581 175.274 174.700 -0.013 0.000 1.035 480 T CA 0.298 62.383 62.100 -0.025 0.000 1.145 480 T CB 0.504 69.359 68.868 -0.022 0.000 0.963 480 T HN 0.429 nan 8.240 nan 0.000 0.545 481 R N 1.507 121.918 120.500 -0.149 0.000 2.457 481 R HA 0.533 4.874 4.340 0.002 0.000 0.284 481 R C -1.216 174.945 176.300 -0.232 0.000 1.024 481 R CA -0.271 55.786 56.100 -0.072 0.000 1.025 481 R CB 0.594 30.849 30.300 -0.073 0.000 1.063 481 R HN 0.596 nan 8.270 nan 0.000 0.493 482 Y N 1.375 121.741 120.300 0.111 0.000 2.396 482 Y HA 0.310 4.862 4.550 0.002 0.000 0.332 482 Y C -0.271 175.679 175.900 0.084 0.000 1.034 482 Y CA -0.953 57.201 58.100 0.091 0.000 1.057 482 Y CB 1.539 40.056 38.460 0.096 0.000 1.220 482 Y HN 0.224 nan 8.280 nan 0.000 0.440 483 M N 3.898 123.602 119.600 0.174 0.000 2.238 483 M HA 0.164 4.645 4.480 0.002 0.000 0.350 483 M C -0.136 176.240 176.300 0.126 0.000 1.321 483 M CA 0.399 55.770 55.300 0.120 0.000 1.097 483 M CB 0.298 32.942 32.600 0.073 0.000 1.713 483 M HN 0.673 nan 8.290 nan 0.000 0.455 484 K N 1.945 122.415 120.400 0.116 0.000 2.148 484 K HA 0.225 4.546 4.320 0.002 0.000 0.239 484 K C 0.980 177.634 176.600 0.091 0.000 1.018 484 K CA -0.725 55.617 56.287 0.092 0.000 0.923 484 K CB 1.022 33.581 32.500 0.098 0.000 1.117 484 K HN 0.534 nan 8.250 nan 0.000 0.477 485 E N 0.612 120.863 120.200 0.084 0.000 2.110 485 E HA -0.208 4.143 4.350 0.002 0.000 0.193 485 E C 1.953 178.643 176.600 0.149 0.000 0.988 485 E CA 1.763 58.227 56.400 0.107 0.000 0.804 485 E CB -0.039 29.721 29.700 0.100 0.000 0.745 485 E HN 0.614 nan 8.360 nan 0.000 0.458 486 S N 1.492 117.272 115.700 0.133 0.000 2.353 486 S HA -0.203 4.268 4.470 0.002 0.000 0.222 486 S C 2.342 177.071 174.600 0.215 0.000 1.035 486 S CA 1.092 59.395 58.200 0.172 0.000 1.025 486 S CB -0.461 62.815 63.200 0.127 0.000 0.902 486 S HN 0.309 nan 8.310 nan 0.000 0.440 487 A N 2.294 125.203 122.820 0.149 0.000 1.940 487 A HA -0.096 4.225 4.320 0.002 0.000 0.219 487 A C 2.269 179.914 177.584 0.103 0.000 1.176 487 A CA 1.717 53.824 52.037 0.117 0.000 0.631 487 A CB -0.637 18.413 19.000 0.084 0.000 0.814 487 A HN 0.616 nan 8.150 nan 0.000 0.446 488 K N -2.069 118.400 120.400 0.116 0.000 2.097 488 K HA -0.179 4.142 4.320 0.002 0.000 0.205 488 K C 1.773 178.437 176.600 0.106 0.000 1.050 488 K CA 1.449 57.791 56.287 0.091 0.000 0.938 488 K CB -0.229 32.326 32.500 0.092 0.000 0.718 488 K HN 0.747 nan 8.250 nan 0.000 0.442 489 W N 1.567 122.876 121.300 0.015 0.000 2.409 489 W HA -0.076 4.586 4.660 0.002 0.000 0.299 489 W C 1.366 177.894 176.519 0.015 0.000 1.203 489 W CA 0.964 58.315 57.345 0.010 0.000 1.298 489 W CB -0.152 29.306 29.460 -0.003 0.000 1.127 489 W HN -0.103 nan 8.180 nan 0.000 0.528 490 L N 0.992 122.205 121.223 -0.017 0.000 2.083 490 L HA -0.225 4.116 4.340 0.002 0.000 0.209 490 L C 2.658 179.403 176.870 -0.208 0.000 1.083 490 L CA 1.863 56.568 54.840 -0.226 0.000 0.752 490 L CB -0.913 41.151 42.059 0.010 0.000 0.899 490 L HN -0.021 nan 8.230 nan 0.000 0.433 491 K N 0.773 121.104 120.400 -0.116 0.000 2.032 491 K HA -0.254 4.067 4.320 0.002 0.000 0.209 491 K C 2.006 178.515 176.600 -0.152 0.000 1.048 491 K CA 2.063 58.292 56.287 -0.096 0.000 0.927 491 K CB 0.046 32.516 32.500 -0.049 0.000 0.712 491 K HN 0.410 nan 8.250 nan 0.000 0.441 492 E N -0.037 120.039 120.200 -0.207 0.000 2.152 492 E HA -0.174 4.177 4.350 0.002 0.000 0.192 492 E C 1.848 178.247 176.600 -0.335 0.000 0.983 492 E CA 1.034 57.296 56.400 -0.230 0.000 0.818 492 E CB -0.792 28.789 29.700 -0.198 0.000 0.758 492 E HN 0.396 nan 8.360 nan 0.000 0.467 493 F N 1.792 121.318 119.950 -0.706 0.000 2.134 493 F HA -0.086 4.442 4.527 0.002 0.000 0.299 493 F C 1.453 176.939 175.800 -0.524 0.000 1.097 493 F CA 1.628 59.141 58.000 -0.811 0.000 1.264 493 F CB -0.113 38.064 39.000 -1.371 0.000 1.001 493 F HN -0.029 nan 8.300 nan 0.000 0.479 494 N N 0.021 118.578 118.700 -0.238 0.000 2.467 494 N HA -0.074 4.667 4.740 0.002 0.000 0.184 494 N C 1.854 177.261 175.510 -0.171 0.000 1.106 494 N CA 1.210 54.150 53.050 -0.183 0.000 0.892 494 N CB -0.623 37.838 38.487 -0.044 0.000 0.969 494 N HN 0.492 nan 8.380 nan 0.000 0.454 495 T N -1.523 112.918 114.554 -0.189 0.000 2.685 495 T HA -0.073 4.278 4.350 0.002 0.000 0.268 495 T C 0.789 175.418 174.700 -0.119 0.000 1.034 495 T CA 1.194 63.212 62.100 -0.136 0.000 1.149 495 T CB -0.033 68.754 68.868 -0.135 0.000 0.860 495 T HN 0.181 nan 8.240 nan 0.000 0.449 496 A N -0.523 122.203 122.820 -0.157 0.000 2.517 496 A HA 0.644 4.965 4.320 0.002 0.000 0.297 496 A C 0.637 178.139 177.584 -0.137 0.000 1.050 496 A CA -0.807 51.162 52.037 -0.115 0.000 0.694 496 A CB 1.371 20.314 19.000 -0.094 0.000 1.277 496 A HN 0.127 nan 8.150 nan 0.000 0.400 497 K N 0.297 120.654 120.400 -0.072 0.000 2.097 497 K HA -0.062 4.259 4.320 0.002 0.000 0.206 497 K C 0.461 177.034 176.600 -0.045 0.000 1.049 497 K CA 1.418 57.680 56.287 -0.042 0.000 0.933 497 K CB 0.079 32.595 32.500 0.027 0.000 0.717 497 K HN 0.513 nan 8.250 nan 0.000 0.442 498 K N 0.944 121.319 120.400 -0.041 0.000 2.740 498 K HA 0.195 4.516 4.320 0.002 0.000 0.246 498 K C -2.670 173.908 176.600 -0.038 0.000 1.021 498 K CA -1.403 54.867 56.287 -0.030 0.000 1.021 498 K CB 1.448 33.948 32.500 -0.001 0.000 1.233 498 K HN -0.211 nan 8.250 nan 0.000 0.497 499 P HA 0.033 nan 4.420 nan 0.000 0.313 499 P C -1.063 176.219 177.300 -0.029 0.000 1.332 499 P CA -0.352 62.717 63.100 -0.051 0.000 0.777 499 P CB 0.332 31.993 31.700 -0.065 0.000 1.599 500 S N -1.464 114.220 115.700 -0.025 0.000 2.599 500 S HA 0.605 5.076 4.470 0.002 0.000 0.269 500 S C -0.410 174.183 174.600 -0.012 0.000 1.135 500 S CA -0.622 57.569 58.200 -0.015 0.000 1.027 500 S CB 1.730 64.921 63.200 -0.014 0.000 1.129 500 S HN 0.735 nan 8.310 nan 0.000 0.458 501 K N 2.241 122.637 120.400 -0.007 0.000 2.999 501 K HA 0.305 4.627 4.320 0.002 0.000 0.295 501 K C -0.989 175.612 176.600 0.001 0.000 2.894 501 K CA -0.163 56.122 56.287 -0.003 0.000 1.567 501 K CB -0.421 32.077 32.500 -0.004 0.000 3.115 501 K HN 0.506 nan 8.250 nan 0.000 0.312 502 K N 0.000 120.406 120.400 0.009 0.000 2.780 502 K HA 0.000 4.321 4.320 0.002 0.000 0.191 502 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 502 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543