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 2r9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 S N 2.212 117.904 115.700 -0.013 0.000 2.671 2 S HA 0.317 4.787 4.470 -0.001 0.000 0.220 2 S C 0.257 174.864 174.600 0.012 0.000 0.951 2 S CA -0.279 57.921 58.200 0.000 0.000 0.932 2 S CB -0.259 62.942 63.200 0.001 0.000 0.777 2 S HN 0.376 nan 8.310 nan 0.000 0.508 3 N N 1.393 120.103 118.700 0.016 0.000 2.453 3 N HA 0.336 5.076 4.740 -0.001 0.000 0.290 3 N C -1.778 173.751 175.510 0.031 0.000 1.250 3 N CA -0.550 52.520 53.050 0.033 0.000 0.815 3 N CB 1.076 39.598 38.487 0.058 0.000 1.381 3 N HN 0.082 nan 8.380 nan 0.000 0.510 4 D N 0.427 120.848 120.400 0.035 0.000 2.316 4 D HA 0.215 4.854 4.640 -0.001 0.000 0.245 4 D C -0.917 175.418 176.300 0.058 0.000 1.171 4 D CA 0.001 54.020 54.000 0.032 0.000 0.856 4 D CB 0.169 40.973 40.800 0.007 0.000 1.090 4 D HN 0.209 nan 8.370 nan 0.000 0.476 5 N N 4.039 122.790 118.700 0.085 0.000 2.392 5 N HA 0.317 5.056 4.740 -0.001 0.000 0.283 5 N C -0.764 174.873 175.510 0.212 0.000 1.003 5 N CA -0.539 52.610 53.050 0.166 0.000 0.892 5 N CB 1.719 40.294 38.487 0.147 0.000 1.193 5 N HN 0.306 nan 8.380 nan 0.000 0.487 6 I N 1.148 121.849 120.570 0.219 0.000 2.404 6 I HA 0.143 4.313 4.170 -0.001 0.000 0.293 6 I C 0.680 176.918 176.117 0.201 0.000 0.992 6 I CA -0.656 60.746 61.300 0.170 0.000 1.149 6 I CB 1.455 39.506 38.000 0.084 0.000 1.315 6 I HN 0.434 nan 8.210 nan 0.000 0.446 7 E N 6.265 126.536 120.200 0.119 0.000 2.354 7 E HA 0.455 4.805 4.350 -0.001 0.000 0.269 7 E C -1.392 175.157 176.600 -0.084 0.000 1.036 7 E CA -0.275 56.061 56.400 -0.106 0.000 0.876 7 E CB 0.690 30.349 29.700 -0.070 0.000 1.009 7 E HN 0.485 nan 8.360 nan 0.000 0.416 8 L N 4.300 125.401 121.223 -0.203 0.000 2.341 8 L HA 0.530 4.869 4.340 -0.001 0.000 0.278 8 L C -0.944 175.820 176.870 -0.177 0.000 1.005 8 L CA -1.181 53.606 54.840 -0.088 0.000 0.818 8 L CB 1.777 43.777 42.059 -0.098 0.000 1.259 8 L HN 0.371 nan 8.230 nan 0.000 0.418 9 V N 1.181 120.994 119.914 -0.168 0.000 2.680 9 V HA 0.405 4.525 4.120 -0.001 0.000 0.309 9 V C -0.823 175.009 176.094 -0.437 0.000 1.052 9 V CA -0.554 61.555 62.300 -0.318 0.000 0.908 9 V CB 2.357 33.925 31.823 -0.424 0.000 1.001 9 V HN 0.690 nan 8.190 nan 0.000 0.431 10 D N 2.929 123.095 120.400 -0.391 0.000 2.462 10 D HA 0.415 5.055 4.640 -0.001 0.000 0.245 10 D C -0.174 175.978 176.300 -0.246 0.000 1.122 10 D CA -0.233 53.575 54.000 -0.319 0.000 0.864 10 D CB 1.045 41.733 40.800 -0.186 0.000 1.098 10 D HN 0.294 nan 8.370 nan 0.000 0.541 11 F N 1.277 121.124 119.950 -0.171 0.000 2.329 11 F HA 0.053 4.579 4.527 -0.001 0.000 0.251 11 F C 1.720 177.244 175.800 -0.460 0.000 1.245 11 F CA -0.634 57.232 58.000 -0.224 0.000 1.021 11 F CB -0.348 38.591 39.000 -0.102 0.000 0.998 11 F HN 0.276 nan 8.300 nan 0.000 0.576 12 Q N 2.138 121.910 119.800 -0.046 0.000 2.524 12 Q HA -0.119 4.221 4.340 -0.001 0.000 0.246 12 Q C -0.478 175.423 176.000 -0.165 0.000 1.063 12 Q CA 0.182 55.897 55.803 -0.147 0.000 0.945 12 Q CB 0.001 28.723 28.738 -0.026 0.000 1.292 12 Q HN 0.521 nan 8.270 nan 0.000 0.518 13 N N 0.724 119.358 118.700 -0.111 0.000 2.346 13 N HA -0.002 4.738 4.740 -0.001 0.000 0.225 13 N C 0.530 176.035 175.510 -0.007 0.000 1.144 13 N CA -0.080 52.939 53.050 -0.051 0.000 0.837 13 N CB 0.062 38.557 38.487 0.013 0.000 1.069 13 N HN 0.563 nan 8.380 nan 0.000 0.487 14 I N 0.275 120.833 120.570 -0.019 0.000 2.585 14 I HA 0.224 4.394 4.170 -0.001 0.000 0.254 14 I C -0.084 176.013 176.117 -0.034 0.000 1.129 14 I CA 0.814 62.120 61.300 0.010 0.000 1.455 14 I CB 0.267 38.294 38.000 0.045 0.000 1.111 14 I HN 0.116 nan 8.210 nan 0.000 0.433 15 M N 0.005 119.522 119.600 -0.138 0.000 2.342 15 M HA 0.253 4.732 4.480 -0.001 0.000 0.276 15 M C -1.623 174.278 176.300 -0.665 0.000 1.054 15 M CA -0.926 54.199 55.300 -0.292 0.000 0.930 15 M CB 0.713 33.187 32.600 -0.211 0.000 1.929 15 M HN 0.103 nan 8.290 nan 0.000 0.492 16 F N 3.129 122.747 119.950 -0.554 0.000 2.370 16 F HA 0.913 5.440 4.527 -0.000 0.000 0.319 16 F C -1.362 174.088 175.800 -0.583 0.000 1.129 16 F CA -0.339 57.259 58.000 -0.670 0.000 1.109 16 F CB 0.543 39.313 39.000 -0.384 0.000 1.262 16 F HN 0.508 nan 8.300 nan 0.000 0.534 17 Y N 0.011 120.311 120.300 0.001 0.000 2.698 17 Y HA 0.843 5.392 4.550 -0.000 0.000 0.332 17 Y C 0.371 176.334 175.900 0.105 0.000 1.119 17 Y CA -1.849 56.227 58.100 -0.039 0.000 1.109 17 Y CB 1.495 39.940 38.460 -0.026 0.000 1.308 17 Y HN 0.960 nan 8.280 nan 0.000 0.499 18 G N -0.278 108.704 108.800 0.303 0.000 2.672 18 G HA2 0.550 4.510 3.960 -0.001 0.000 0.292 18 G HA3 0.550 4.510 3.960 -0.001 0.000 0.292 18 G C -1.893 173.159 174.900 0.252 0.000 1.375 18 G CA -0.757 44.486 45.100 0.239 0.000 0.890 18 G HN 0.351 nan 8.290 nan 0.000 0.476 19 D N -0.358 120.169 120.400 0.213 0.000 2.269 19 D HA 0.802 5.441 4.640 -0.001 0.000 0.244 19 D C 0.115 176.568 176.300 0.255 0.000 0.992 19 D CA 0.179 54.323 54.000 0.240 0.000 0.894 19 D CB 2.088 42.981 40.800 0.154 0.000 1.248 19 D HN 0.756 nan 8.370 nan 0.000 0.468 20 A N 0.892 123.929 122.820 0.361 0.000 2.586 20 A HA 0.563 4.883 4.320 -0.001 0.000 0.291 20 A C -1.612 176.200 177.584 0.380 0.000 1.062 20 A CA -0.833 51.356 52.037 0.254 0.000 0.666 20 A CB 1.551 20.573 19.000 0.037 0.000 1.281 20 A HN 0.423 nan 8.150 nan 0.000 0.421 21 E N 0.366 120.703 120.200 0.229 0.000 2.312 21 E HA 0.703 5.052 4.350 -0.001 0.000 0.267 21 E C -1.334 175.381 176.600 0.191 0.000 0.894 21 E CA -0.904 55.664 56.400 0.280 0.000 0.773 21 E CB 1.804 31.593 29.700 0.148 0.000 1.241 21 E HN 0.520 nan 8.360 nan 0.000 0.432 22 V N 0.137 120.218 119.914 0.278 0.000 2.540 22 V HA 0.785 4.905 4.120 -0.001 0.000 0.302 22 V C 0.220 176.431 176.094 0.195 0.000 1.035 22 V CA 0.238 62.541 62.300 0.005 0.000 0.873 22 V CB 1.163 32.715 31.823 -0.452 0.000 0.992 22 V HN 1.028 nan 8.190 nan 0.000 0.428 23 G N 3.504 112.395 108.800 0.151 0.000 2.697 23 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 23 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 23 G C -0.109 174.899 174.900 0.180 0.000 1.179 23 G CA 0.017 45.283 45.100 0.277 0.000 0.765 23 G HN 0.869 nan 8.290 nan 0.000 0.649 24 D N 0.149 120.652 120.400 0.172 0.000 2.309 24 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 24 D C 2.037 178.394 176.300 0.095 0.000 0.968 24 D CA 1.608 55.680 54.000 0.120 0.000 0.882 24 D CB 0.186 41.056 40.800 0.116 0.000 0.918 24 D HN 0.503 nan 8.370 nan 0.000 0.503 25 N N -0.230 118.531 118.700 0.103 0.000 2.270 25 N HA -0.069 4.671 4.740 -0.001 0.000 0.198 25 N C -0.252 175.293 175.510 0.057 0.000 1.117 25 N CA 0.169 53.260 53.050 0.069 0.000 0.845 25 N CB 0.376 38.897 38.487 0.056 0.000 0.980 25 N HN -0.034 nan 8.380 nan 0.000 0.486 26 Q N 0.063 119.911 119.800 0.078 0.000 2.493 26 Q HA -0.181 4.159 4.340 -0.001 0.000 0.278 26 Q C -0.873 175.150 176.000 0.038 0.000 1.216 26 Q CA 0.589 56.430 55.803 0.063 0.000 0.875 26 Q CB -2.665 26.092 28.738 0.031 0.000 1.262 26 Q HN 0.681 nan 8.270 nan 0.000 0.468 27 Q N 1.656 121.510 119.800 0.089 0.000 2.263 27 Q HA 0.118 4.458 4.340 -0.001 0.000 0.289 27 Q C -1.875 174.013 176.000 -0.187 0.000 1.061 27 Q CA -0.586 55.202 55.803 -0.024 0.000 0.927 27 Q CB 0.402 29.264 28.738 0.206 0.000 1.154 27 Q HN 0.151 nan 8.270 nan 0.000 0.378 28 P HA 0.303 nan 4.420 nan 0.000 0.294 28 P C -1.230 175.499 177.300 -0.951 0.000 1.294 28 P CA -0.203 62.603 63.100 -0.491 0.000 0.827 28 P CB 0.726 32.207 31.700 -0.365 0.000 0.992 29 F N -0.547 119.357 119.950 -0.077 0.000 2.599 29 F HA 0.404 4.931 4.527 -0.001 0.000 0.311 29 F C 0.591 176.212 175.800 -0.298 0.000 1.076 29 F CA -0.618 57.247 58.000 -0.226 0.000 0.937 29 F CB 1.749 40.401 39.000 -0.580 0.000 1.282 29 F HN 0.038 nan 8.300 nan 0.000 0.460 30 T N 2.569 117.026 114.554 -0.163 0.000 2.749 30 T HA 0.564 4.914 4.350 -0.001 0.000 0.287 30 T C -0.974 173.504 174.700 -0.370 0.000 0.970 30 T CA -0.226 61.786 62.100 -0.148 0.000 0.980 30 T CB -0.010 68.797 68.868 -0.100 0.000 0.924 30 T HN 0.229 nan 8.240 nan 0.000 0.456 31 F N 2.052 121.994 119.950 -0.013 0.000 2.492 31 F HA 0.574 5.100 4.527 -0.001 0.000 0.327 31 F C 0.455 176.179 175.800 -0.127 0.000 1.079 31 F CA -1.242 56.697 58.000 -0.101 0.000 0.967 31 F CB 1.233 40.172 39.000 -0.102 0.000 1.169 31 F HN 0.322 nan 8.300 nan 0.000 0.472 32 I N 3.836 124.374 120.570 -0.052 0.000 2.325 32 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 32 I C -0.669 175.381 176.117 -0.111 0.000 1.019 32 I CA -0.407 60.785 61.300 -0.180 0.000 1.302 32 I CB 0.863 38.587 38.000 -0.461 0.000 1.401 32 I HN 0.325 nan 8.210 nan 0.000 0.485 33 L N 6.257 127.424 121.223 -0.093 0.000 2.302 33 L HA 0.252 4.592 4.340 -0.001 0.000 0.285 33 L C -0.299 176.557 176.870 -0.023 0.000 1.090 33 L CA -0.243 54.599 54.840 0.004 0.000 0.866 33 L CB -0.013 42.179 42.059 0.222 0.000 1.244 33 L HN 0.522 nan 8.230 nan 0.000 0.435 34 D N 1.396 121.769 120.400 -0.044 0.000 2.373 34 D HA 0.121 4.761 4.640 -0.001 0.000 0.227 34 D C 1.248 177.595 176.300 0.078 0.000 1.091 34 D CA -0.421 53.571 54.000 -0.014 0.000 0.840 34 D CB 1.544 42.339 40.800 -0.009 0.000 1.060 34 D HN 0.500 nan 8.370 nan 0.000 0.502 35 T N 0.039 114.650 114.554 0.095 0.000 3.118 35 T HA 0.105 4.455 4.350 -0.001 0.000 0.260 35 T C 1.617 176.564 174.700 0.411 0.000 1.139 35 T CA 0.334 62.564 62.100 0.217 0.000 1.085 35 T CB 0.125 68.981 68.868 -0.020 0.000 0.934 35 T HN 0.327 nan 8.240 nan 0.000 0.518 36 G N 1.048 110.032 108.800 0.307 0.000 3.042 36 G HA2 0.370 4.330 3.960 -0.001 0.000 0.212 36 G HA3 0.370 4.330 3.960 -0.001 0.000 0.212 36 G C 0.450 175.585 174.900 0.392 0.000 1.166 36 G CA 0.161 45.493 45.100 0.386 0.000 0.767 36 G HN 0.728 nan 8.290 nan 0.000 0.546 37 S N -1.982 113.908 115.700 0.316 0.000 2.697 37 S HA 0.727 5.197 4.470 -0.001 0.000 0.289 37 S C -0.240 174.497 174.600 0.228 0.000 1.149 37 S CA -0.196 58.173 58.200 0.281 0.000 0.850 37 S CB 2.100 65.528 63.200 0.381 0.000 1.151 37 S HN 0.625 nan 8.310 nan 0.000 0.491 38 A N 0.789 123.722 122.820 0.188 0.000 2.610 38 A HA 0.613 4.933 4.320 -0.001 0.000 0.290 38 A C -0.368 177.330 177.584 0.189 0.000 1.001 38 A CA -0.539 51.603 52.037 0.176 0.000 1.004 38 A CB -0.878 18.209 19.000 0.146 0.000 1.220 38 A HN 0.748 nan 8.150 nan 0.000 0.507 39 N N -0.872 117.958 118.700 0.217 0.000 2.416 39 N HA 0.640 5.380 4.740 -0.001 0.000 0.276 39 N C -1.494 174.167 175.510 0.252 0.000 1.261 39 N CA -0.558 52.647 53.050 0.258 0.000 0.790 39 N CB 2.347 40.986 38.487 0.253 0.000 1.554 39 N HN 0.178 nan 8.380 nan 0.000 0.481 40 L N 2.363 123.748 121.223 0.270 0.000 2.342 40 L HA 0.657 4.997 4.340 -0.001 0.000 0.276 40 L C -1.527 175.518 176.870 0.292 0.000 0.997 40 L CA -0.584 54.348 54.840 0.154 0.000 0.838 40 L CB 0.235 42.320 42.059 0.045 0.000 1.224 40 L HN 0.614 nan 8.230 nan 0.000 0.416 41 W N 5.542 126.942 121.300 0.167 0.000 2.882 41 W HA 0.847 5.507 4.660 -0.000 0.000 0.345 41 W C -1.530 175.064 176.519 0.124 0.000 1.125 41 W CA -1.046 56.375 57.345 0.127 0.000 1.167 41 W CB 1.060 30.540 29.460 0.032 0.000 1.431 41 W HN 0.548 nan 8.180 nan 0.000 0.543 42 V N -1.216 118.917 119.914 0.366 0.000 3.007 42 V HA 0.631 4.751 4.120 -0.001 0.000 0.311 42 V C -2.631 173.659 176.094 0.327 0.000 1.120 42 V CA -2.927 59.428 62.300 0.092 0.000 0.980 42 V CB 1.988 33.478 31.823 -0.556 0.000 1.033 42 V HN 0.396 nan 8.190 nan 0.000 0.429 43 P HA 0.219 nan 4.420 nan 0.000 0.276 43 P C -0.125 177.343 177.300 0.279 0.000 1.235 43 P CA 0.444 63.744 63.100 0.334 0.000 0.772 43 P CB 1.530 33.467 31.700 0.394 0.000 0.871 44 S N 1.610 117.428 115.700 0.196 0.000 2.652 44 S HA 0.197 4.667 4.470 -0.001 0.000 0.270 44 S C 1.451 176.157 174.600 0.177 0.000 1.243 44 S CA -0.750 57.574 58.200 0.207 0.000 0.999 44 S CB 0.370 63.644 63.200 0.123 0.000 0.973 44 S HN 0.325 nan 8.310 nan 0.000 0.544 45 V N 1.337 121.343 119.914 0.152 0.000 3.573 45 V HA 0.309 4.429 4.120 -0.001 0.000 0.270 45 V C 1.330 177.484 176.094 0.099 0.000 1.221 45 V CA 0.576 62.939 62.300 0.105 0.000 1.163 45 V CB -0.644 31.216 31.823 0.061 0.000 0.847 45 V HN 0.582 nan 8.190 nan 0.000 0.468 46 K N 0.133 120.611 120.400 0.130 0.000 2.367 46 K HA 0.265 4.584 4.320 -0.001 0.000 0.194 46 K C 0.725 177.395 176.600 0.117 0.000 1.027 46 K CA 0.251 56.621 56.287 0.139 0.000 1.075 46 K CB 0.040 32.683 32.500 0.238 0.000 0.845 46 K HN 0.593 nan 8.250 nan 0.000 0.529 47 c N 3.180 121.844 118.600 0.105 0.000 2.633 47 c HA 0.070 4.639 4.570 -0.001 0.000 0.415 47 c C 2.015 176.148 174.090 0.071 0.000 1.393 47 c CA 0.397 56.776 56.329 0.083 0.000 1.700 47 c CB -0.496 42.072 42.510 0.098 0.000 2.541 47 c HN 0.630 nan 8.230 nan 0.000 0.603 48 T N 1.610 116.198 114.554 0.057 0.000 3.037 48 T HA 0.126 4.476 4.350 -0.001 0.000 0.251 48 T C 0.682 175.407 174.700 0.041 0.000 1.079 48 T CA 0.655 62.782 62.100 0.046 0.000 1.067 48 T CB -0.434 68.457 68.868 0.038 0.000 0.948 48 T HN 0.849 nan 8.240 nan 0.000 0.496 49 T N -0.255 114.327 114.554 0.045 0.000 2.849 49 T HA 0.701 5.051 4.350 -0.001 0.000 0.284 49 T C 1.652 176.388 174.700 0.059 0.000 1.004 49 T CA -0.277 61.851 62.100 0.047 0.000 1.021 49 T CB 1.304 70.200 68.868 0.048 0.000 1.013 49 T HN 0.163 nan 8.240 nan 0.000 0.527 50 A N 1.247 124.096 122.820 0.048 0.000 1.969 50 A HA 0.192 4.511 4.320 -0.001 0.000 0.218 50 A C 2.457 180.063 177.584 0.037 0.000 1.169 50 A CA 1.420 53.477 52.037 0.033 0.000 0.635 50 A CB -1.567 17.443 19.000 0.017 0.000 0.810 50 A HN 1.084 nan 8.150 nan 0.000 0.445 51 G N -0.897 107.960 108.800 0.095 0.000 2.462 51 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 51 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 51 G C 1.412 176.352 174.900 0.066 0.000 1.121 51 G CA 1.347 46.520 45.100 0.122 0.000 0.758 51 G HN 0.531 nan 8.290 nan 0.000 0.559 52 c N 0.243 118.937 118.600 0.156 0.000 2.481 52 c HA 0.234 4.804 4.570 -0.001 0.000 0.275 52 c C 2.738 176.845 174.090 0.028 0.000 1.419 52 c CA -0.209 56.199 56.329 0.132 0.000 1.773 52 c CB -0.972 41.633 42.510 0.158 0.000 1.862 52 c HN 0.441 nan 8.230 nan 0.000 0.530 53 L N 1.180 122.403 121.223 -0.000 0.000 2.189 53 L HA -0.140 4.200 4.340 -0.001 0.000 0.214 53 L C 2.402 179.239 176.870 -0.054 0.000 1.097 53 L CA 2.062 56.891 54.840 -0.019 0.000 0.764 53 L CB -0.626 41.420 42.059 -0.023 0.000 0.900 53 L HN 0.574 nan 8.230 nan 0.000 0.436 54 T N -5.000 109.488 114.554 -0.109 0.000 3.132 54 T HA 0.188 4.538 4.350 -0.001 0.000 0.274 54 T C 0.518 175.085 174.700 -0.222 0.000 1.011 54 T CA -0.601 61.407 62.100 -0.154 0.000 0.899 54 T CB 0.336 69.095 68.868 -0.181 0.000 1.089 54 T HN -0.116 nan 8.240 nan 0.000 0.543 55 K N 1.271 121.564 120.400 -0.179 0.000 2.139 55 K HA 0.386 4.705 4.320 -0.001 0.000 0.243 55 K C -0.647 175.903 176.600 -0.084 0.000 0.983 55 K CA -0.700 55.463 56.287 -0.206 0.000 0.890 55 K CB 0.807 33.245 32.500 -0.102 0.000 1.090 55 K HN 0.450 nan 8.250 nan 0.000 0.445 56 H N 0.920 119.984 119.070 -0.009 0.000 2.878 56 H HA 0.191 4.747 4.556 -0.001 0.000 0.290 56 H C -0.240 175.202 175.328 0.189 0.000 1.065 56 H CA -0.314 55.719 56.048 -0.026 0.000 1.477 56 H CB 0.252 29.884 29.762 -0.217 0.000 1.484 56 H HN 0.072 nan 8.280 nan 0.000 0.504 57 L N 3.882 125.281 121.223 0.293 0.000 2.307 57 L HA 0.199 4.539 4.340 -0.001 0.000 0.282 57 L C -0.297 176.855 176.870 0.469 0.000 1.051 57 L CA -0.938 54.123 54.840 0.368 0.000 0.804 57 L CB 0.666 42.851 42.059 0.209 0.000 1.197 57 L HN 0.569 nan 8.230 nan 0.000 0.431 58 Y N 2.591 123.165 120.300 0.456 0.000 2.335 58 Y HA 0.194 4.744 4.550 -0.001 0.000 0.331 58 Y C -0.314 175.713 175.900 0.212 0.000 1.094 58 Y CA -0.403 57.946 58.100 0.416 0.000 1.253 58 Y CB 0.860 39.483 38.460 0.271 0.000 1.203 58 Y HN 0.470 nan 8.280 nan 0.000 0.508 59 D N 4.029 124.141 120.400 -0.480 0.000 2.446 59 D HA 0.099 4.739 4.640 -0.001 0.000 0.251 59 D C 0.637 176.475 176.300 -0.771 0.000 1.137 59 D CA 0.069 53.792 54.000 -0.462 0.000 0.890 59 D CB 1.127 41.812 40.800 -0.192 0.000 1.071 59 D HN 0.738 nan 8.370 nan 0.000 0.528 60 S N 1.444 116.573 115.700 -0.951 0.000 2.440 60 S HA -0.215 4.255 4.470 -0.001 0.000 0.238 60 S C 1.740 176.098 174.600 -0.403 0.000 1.010 60 S CA 1.255 58.951 58.200 -0.839 0.000 0.972 60 S CB -0.290 62.135 63.200 -1.292 0.000 0.774 60 S HN 0.368 nan 8.310 nan 0.000 0.501 61 S N 0.738 116.278 115.700 -0.266 0.000 2.603 61 S HA 0.175 4.645 4.470 -0.001 0.000 0.229 61 S C 1.226 175.798 174.600 -0.047 0.000 0.972 61 S CA -0.116 58.029 58.200 -0.092 0.000 0.935 61 S CB -0.167 62.995 63.200 -0.063 0.000 0.769 61 S HN 0.422 nan 8.310 nan 0.000 0.536 62 K N 1.009 121.363 120.400 -0.076 0.000 2.402 62 K HA 0.280 4.600 4.320 -0.001 0.000 0.204 62 K C 0.031 176.648 176.600 0.027 0.000 1.056 62 K CA 0.053 56.326 56.287 -0.024 0.000 1.069 62 K CB 0.987 33.460 32.500 -0.045 0.000 0.888 62 K HN 0.339 nan 8.250 nan 0.000 0.546 63 S N 0.869 116.609 115.700 0.066 0.000 2.530 63 S HA 0.303 4.772 4.470 -0.001 0.000 0.322 63 S C 0.954 175.663 174.600 0.182 0.000 1.085 63 S CA -0.629 57.659 58.200 0.146 0.000 1.096 63 S CB 1.136 64.479 63.200 0.238 0.000 0.988 63 S HN 0.116 nan 8.310 nan 0.000 0.466 64 R N 1.858 122.443 120.500 0.141 0.000 2.103 64 R HA -0.106 4.233 4.340 -0.001 0.000 0.242 64 R C 2.069 178.463 176.300 0.157 0.000 1.142 64 R CA 2.136 58.313 56.100 0.129 0.000 0.960 64 R CB -0.944 29.412 30.300 0.094 0.000 0.858 64 R HN 0.854 nan 8.270 nan 0.000 0.439 65 T N -2.174 112.485 114.554 0.175 0.000 3.085 65 T HA -0.122 4.227 4.350 -0.001 0.000 0.263 65 T C 0.693 175.531 174.700 0.230 0.000 1.127 65 T CA -0.075 62.128 62.100 0.173 0.000 1.103 65 T CB -0.416 68.548 68.868 0.159 0.000 0.921 65 T HN 0.202 nan 8.240 nan 0.000 0.510 66 Y N 2.856 123.273 120.300 0.197 0.000 2.890 66 Y HA 0.175 4.725 4.550 -0.001 0.000 0.341 66 Y C 0.261 176.274 175.900 0.189 0.000 1.269 66 Y CA -0.730 57.524 58.100 0.256 0.000 1.517 66 Y CB 0.179 38.803 38.460 0.275 0.000 1.314 66 Y HN 0.371 nan 8.280 nan 0.000 0.622 67 E N 6.321 126.133 120.200 -0.646 0.000 2.317 67 E HA 0.173 4.522 4.350 -0.001 0.000 0.270 67 E C -1.364 174.802 176.600 -0.722 0.000 0.899 67 E CA -0.905 55.128 56.400 -0.611 0.000 0.814 67 E CB 0.805 30.393 29.700 -0.186 0.000 1.296 67 E HN 0.699 nan 8.360 nan 0.000 0.404 68 K N 3.985 123.940 120.400 -0.741 0.000 2.489 68 K HA -0.054 4.265 4.320 -0.001 0.000 0.278 68 K C -0.357 176.201 176.600 -0.069 0.000 1.000 68 K CA 0.579 56.723 56.287 -0.238 0.000 1.012 68 K CB 0.812 33.276 32.500 -0.060 0.000 0.903 68 K HN 0.637 nan 8.250 nan 0.000 0.485 69 D N 2.259 122.691 120.400 0.054 0.000 3.239 69 D HA 0.093 4.733 4.640 -0.001 0.000 0.265 69 D C 1.031 177.377 176.300 0.076 0.000 1.442 69 D CA 1.368 55.399 54.000 0.053 0.000 1.178 69 D CB 0.259 41.114 40.800 0.091 0.000 1.198 69 D HN 0.810 nan 8.370 nan 0.000 0.366 70 G N 0.458 109.356 108.800 0.162 0.000 2.268 70 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.240 70 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.240 70 G C 0.582 175.553 174.900 0.118 0.000 1.010 70 G CA 0.970 46.099 45.100 0.049 0.000 0.618 70 G HN 0.705 nan 8.290 nan 0.000 0.516 71 T N 0.377 115.034 114.554 0.171 0.000 2.902 71 T HA 0.467 4.816 4.350 -0.001 0.000 0.301 71 T C 0.400 175.252 174.700 0.254 0.000 1.012 71 T CA 0.382 62.588 62.100 0.176 0.000 1.151 71 T CB 1.320 70.276 68.868 0.148 0.000 0.946 71 T HN 0.536 nan 8.240 nan 0.000 0.542 72 K N 1.561 122.053 120.400 0.155 0.000 2.326 72 K HA 0.513 4.833 4.320 -0.001 0.000 0.275 72 K C -0.315 176.327 176.600 0.070 0.000 1.018 72 K CA -0.676 55.675 56.287 0.107 0.000 0.962 72 K CB 1.201 33.736 32.500 0.059 0.000 0.953 72 K HN 0.510 nan 8.250 nan 0.000 0.475 73 V N 1.603 121.482 119.914 -0.058 0.000 3.049 73 V HA 0.383 4.503 4.120 -0.001 0.000 0.309 73 V C -1.635 174.345 176.094 -0.190 0.000 1.148 73 V CA -0.569 61.654 62.300 -0.129 0.000 0.990 73 V CB 2.168 33.742 31.823 -0.414 0.000 1.039 73 V HN 0.934 nan 8.190 nan 0.000 0.430 74 E N 4.626 124.724 120.200 -0.169 0.000 2.288 74 E HA 0.622 4.972 4.350 -0.001 0.000 0.268 74 E C -1.557 174.894 176.600 -0.248 0.000 0.885 74 E CA -0.896 55.380 56.400 -0.206 0.000 0.767 74 E CB 1.959 31.570 29.700 -0.148 0.000 1.220 74 E HN 0.660 nan 8.360 nan 0.000 0.427 75 M N 3.027 122.427 119.600 -0.333 0.000 2.253 75 M HA 0.372 4.851 4.480 -0.001 0.000 0.314 75 M C -1.458 174.534 176.300 -0.514 0.000 1.019 75 M CA -0.641 54.386 55.300 -0.455 0.000 0.932 75 M CB 1.045 33.333 32.600 -0.520 0.000 1.606 75 M HN 0.440 nan 8.290 nan 0.000 0.430 76 N N 3.013 121.407 118.700 -0.510 0.000 2.417 76 N HA 0.613 5.353 4.740 -0.001 0.000 0.274 76 N C -1.549 173.695 175.510 -0.444 0.000 0.987 76 N CA -0.450 52.379 53.050 -0.369 0.000 0.912 76 N CB 1.442 39.813 38.487 -0.194 0.000 1.177 76 N HN 0.366 nan 8.380 nan 0.000 0.490 77 Y N -0.007 120.231 120.300 -0.103 0.000 2.602 77 Y HA 0.299 4.849 4.550 -0.001 0.000 0.330 77 Y C 1.374 177.254 175.900 -0.033 0.000 1.114 77 Y CA -1.156 56.910 58.100 -0.057 0.000 1.182 77 Y CB 0.719 39.117 38.460 -0.102 0.000 1.305 77 Y HN 0.141 nan 8.280 nan 0.000 0.502 78 V N -0.269 119.754 119.914 0.183 0.000 2.407 78 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 78 V C 1.401 177.562 176.094 0.112 0.000 1.055 78 V CA 2.503 64.857 62.300 0.090 0.000 1.049 78 V CB -0.553 31.311 31.823 0.069 0.000 0.662 78 V HN 0.804 nan 8.190 nan 0.000 0.455 79 S N -1.189 114.613 115.700 0.170 0.000 2.524 79 S HA 0.473 4.942 4.470 -0.001 0.000 0.216 79 S C 0.625 175.393 174.600 0.280 0.000 0.987 79 S CA 0.666 58.999 58.200 0.221 0.000 0.909 79 S CB 0.633 64.007 63.200 0.290 0.000 0.781 79 S HN 0.783 nan 8.310 nan 0.000 0.521 80 G N -0.270 108.632 108.800 0.170 0.000 2.321 80 G HA2 0.437 4.396 3.960 -0.001 0.000 0.296 80 G HA3 0.437 4.396 3.960 -0.001 0.000 0.296 80 G C -1.553 173.333 174.900 -0.023 0.000 1.287 80 G CA -0.389 44.783 45.100 0.120 0.000 0.846 80 G HN -0.035 nan 8.290 nan 0.000 0.508 81 T N -0.928 113.583 114.554 -0.072 0.000 2.912 81 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 81 T C -0.796 173.775 174.700 -0.214 0.000 1.052 81 T CA 0.188 62.200 62.100 -0.146 0.000 0.996 81 T CB 1.289 70.093 68.868 -0.106 0.000 1.070 81 T HN 1.837 nan 8.240 nan 0.000 0.465 82 V N 1.518 121.229 119.914 -0.337 0.000 3.007 82 V HA 1.025 5.144 4.120 -0.001 0.000 0.311 82 V C -0.534 175.298 176.094 -0.437 0.000 1.120 82 V CA -0.854 61.171 62.300 -0.457 0.000 0.980 82 V CB 1.695 32.992 31.823 -0.877 0.000 1.033 82 V HN 1.091 nan 8.190 nan 0.000 0.429 83 S N 0.919 116.395 115.700 -0.374 0.000 2.595 83 S HA 1.066 5.535 4.470 -0.001 0.000 0.281 83 S C -0.110 174.322 174.600 -0.280 0.000 1.117 83 S CA 0.002 58.025 58.200 -0.296 0.000 0.873 83 S CB 1.761 64.853 63.200 -0.180 0.000 1.108 83 S HN 2.370 nan 8.310 nan 0.000 0.477 84 G N 0.361 109.014 108.800 -0.245 0.000 2.485 84 G HA2 0.555 4.514 3.960 -0.001 0.000 0.182 84 G HA3 0.555 4.514 3.960 -0.001 0.000 0.182 84 G C -1.758 173.064 174.900 -0.130 0.000 1.172 84 G CA -0.177 44.785 45.100 -0.230 0.000 0.996 84 G HN 1.518 nan 8.290 nan 0.000 0.496 85 F N -1.408 118.440 119.950 -0.170 0.000 2.631 85 F HA 0.846 5.373 4.527 -0.000 0.000 0.308 85 F C -1.037 174.640 175.800 -0.204 0.000 1.097 85 F CA -1.999 55.913 58.000 -0.146 0.000 0.952 85 F CB 0.877 39.857 39.000 -0.033 0.000 1.307 85 F HN 0.380 nan 8.300 nan 0.000 0.450 86 F N 1.318 121.320 119.950 0.087 0.000 2.450 86 F HA 0.580 5.106 4.527 -0.001 0.000 0.339 86 F C 0.731 176.508 175.800 -0.038 0.000 1.146 86 F CA 0.664 58.618 58.000 -0.076 0.000 1.267 86 F CB 1.123 40.088 39.000 -0.058 0.000 1.178 86 F HN 0.646 nan 8.300 nan 0.000 0.585 87 S N 0.694 116.312 115.700 -0.136 0.000 2.656 87 S HA 0.509 4.979 4.470 -0.001 0.000 0.273 87 S C -1.391 173.066 174.600 -0.238 0.000 1.168 87 S CA -1.113 56.996 58.200 -0.153 0.000 0.817 87 S CB 2.362 65.436 63.200 -0.209 0.000 1.146 87 S HN 0.490 nan 8.310 nan 0.000 0.475 88 K N 1.089 121.544 120.400 0.092 0.000 2.443 88 K HA 0.638 4.958 4.320 -0.001 0.000 0.252 88 K C -2.042 174.841 176.600 0.471 0.000 0.933 88 K CA -0.397 56.031 56.287 0.236 0.000 0.792 88 K CB 1.395 33.936 32.500 0.068 0.000 1.185 88 K HN 0.660 nan 8.250 nan 0.000 0.425 89 D N 2.530 123.254 120.400 0.540 0.000 2.725 89 D HA 0.129 4.769 4.640 -0.001 0.000 0.292 89 D C -1.714 174.722 176.300 0.226 0.000 1.288 89 D CA -0.618 53.625 54.000 0.405 0.000 0.784 89 D CB 1.226 42.334 40.800 0.514 0.000 1.308 89 D HN 0.405 nan 8.370 nan 0.000 0.429 90 L N 1.763 123.083 121.223 0.162 0.000 2.456 90 L HA 0.353 4.693 4.340 -0.001 0.000 0.277 90 L C -0.765 176.121 176.870 0.027 0.000 1.124 90 L CA 0.069 54.968 54.840 0.098 0.000 0.880 90 L CB 0.417 42.532 42.059 0.094 0.000 1.192 90 L HN 0.162 nan 8.230 nan 0.000 0.463 91 V N 4.745 124.654 119.914 -0.008 0.000 2.481 91 V HA 0.453 4.573 4.120 -0.001 0.000 0.286 91 V C 0.233 176.275 176.094 -0.087 0.000 1.042 91 V CA -0.361 61.877 62.300 -0.103 0.000 0.928 91 V CB 1.790 33.497 31.823 -0.192 0.000 0.986 91 V HN 0.833 nan 8.190 nan 0.000 0.462 92 T N 4.508 119.020 114.554 -0.070 0.000 2.833 92 T HA 0.476 4.826 4.350 -0.001 0.000 0.297 92 T C -0.559 174.104 174.700 -0.062 0.000 1.015 92 T CA -0.364 61.709 62.100 -0.046 0.000 0.963 92 T CB 1.157 70.028 68.868 0.005 0.000 0.955 92 T HN 0.598 nan 8.240 nan 0.000 0.449 93 V N 1.427 121.285 119.914 -0.094 0.000 2.378 93 V HA 0.947 5.066 4.120 -0.001 0.000 0.288 93 V C 0.857 176.923 176.094 -0.047 0.000 1.016 93 V CA 0.064 62.306 62.300 -0.096 0.000 0.840 93 V CB 0.267 31.984 31.823 -0.177 0.000 0.994 93 V HN 1.099 nan 8.190 nan 0.000 0.431 94 G N 5.137 113.935 108.800 -0.004 0.000 2.565 94 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.295 94 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.295 94 G C 0.573 175.484 174.900 0.019 0.000 1.165 94 G CA 0.669 45.782 45.100 0.022 0.000 0.977 94 G HN 1.696 nan 8.290 nan 0.000 0.546 95 N N 1.146 119.855 118.700 0.015 0.000 2.273 95 N HA 0.323 5.063 4.740 -0.001 0.000 0.231 95 N C 0.159 175.671 175.510 0.004 0.000 1.134 95 N CA 0.129 53.187 53.050 0.014 0.000 0.856 95 N CB 0.199 38.698 38.487 0.020 0.000 1.068 95 N HN 0.629 nan 8.380 nan 0.000 0.510 96 L N 0.008 121.225 121.223 -0.010 0.000 2.370 96 L HA 0.537 4.876 4.340 -0.001 0.000 0.266 96 L C -0.361 176.492 176.870 -0.028 0.000 1.002 96 L CA -0.667 54.161 54.840 -0.018 0.000 0.818 96 L CB 2.161 44.202 42.059 -0.030 0.000 1.325 96 L HN -0.067 nan 8.230 nan 0.000 0.418 97 S N 2.240 117.929 115.700 -0.019 0.000 2.632 97 S HA 0.926 5.396 4.470 -0.001 0.000 0.289 97 S C -1.092 173.501 174.600 -0.011 0.000 1.115 97 S CA -0.703 57.487 58.200 -0.016 0.000 0.889 97 S CB 2.636 65.840 63.200 0.007 0.000 1.116 97 S HN 0.567 nan 8.310 nan 0.000 0.486 98 L N -1.552 119.671 121.223 -0.000 0.000 2.789 98 L HA 0.642 4.982 4.340 -0.001 0.000 0.258 98 L C -3.523 173.397 176.870 0.084 0.000 0.966 98 L CA -1.986 52.874 54.840 0.034 0.000 0.916 98 L CB 1.487 43.560 42.059 0.023 0.000 1.475 98 L HN 0.315 nan 8.230 nan 0.000 0.418 99 P HA 0.365 nan 4.420 nan 0.000 0.276 99 P C -1.854 175.589 177.300 0.237 0.000 1.235 99 P CA 0.379 63.565 63.100 0.145 0.000 0.772 99 P CB 0.301 32.060 31.700 0.098 0.000 0.871 100 Y N 1.431 121.781 120.300 0.083 0.000 2.597 100 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 100 Y C -0.439 175.588 175.900 0.211 0.000 1.097 100 Y CA -1.113 57.046 58.100 0.098 0.000 1.037 100 Y CB 2.207 40.698 38.460 0.050 0.000 1.305 100 Y HN 0.093 nan 8.280 nan 0.000 0.463 101 K N 5.233 125.519 120.400 -0.190 0.000 2.281 101 K HA 0.449 4.769 4.320 -0.001 0.000 0.272 101 K C -1.536 175.193 176.600 0.216 0.000 1.048 101 K CA -0.326 55.952 56.287 -0.015 0.000 0.898 101 K CB 0.234 32.603 32.500 -0.219 0.000 1.128 101 K HN 0.517 nan 8.250 nan 0.000 0.460 102 F N 2.446 122.512 119.950 0.194 0.000 2.661 102 F HA 0.648 5.175 4.527 -0.000 0.000 0.347 102 F C -0.816 175.059 175.800 0.125 0.000 1.086 102 F CA -1.440 56.673 58.000 0.188 0.000 1.016 102 F CB 0.815 39.866 39.000 0.084 0.000 1.368 102 F HN 0.114 nan 8.300 nan 0.000 0.505 103 I N 1.131 121.690 120.570 -0.019 0.000 2.378 103 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 103 I C -0.866 175.147 176.117 -0.173 0.000 0.992 103 I CA -0.627 60.482 61.300 -0.318 0.000 1.154 103 I CB 1.755 39.559 38.000 -0.327 0.000 1.315 103 I HN 0.610 nan 8.210 nan 0.000 0.448 104 E N 5.648 125.542 120.200 -0.509 0.000 2.044 104 E HA 0.255 4.604 4.350 -0.001 0.000 0.282 104 E C -0.849 175.455 176.600 -0.494 0.000 1.031 104 E CA -0.490 55.647 56.400 -0.439 0.000 0.824 104 E CB 1.814 31.047 29.700 -0.779 0.000 1.076 104 E HN 0.293 nan 8.360 nan 0.000 0.395 105 V N 5.770 125.573 119.914 -0.186 0.000 2.455 105 V HA 0.035 4.154 4.120 -0.001 0.000 0.273 105 V C 1.176 177.191 176.094 -0.132 0.000 1.045 105 V CA 0.365 62.520 62.300 -0.241 0.000 0.976 105 V CB 0.376 31.999 31.823 -0.334 0.000 0.993 105 V HN 0.644 nan 8.190 nan 0.000 0.475 106 I N 0.319 120.813 120.570 -0.126 0.000 4.181 106 I HA 0.468 4.637 4.170 -0.001 0.000 0.331 106 I C 0.268 176.370 176.117 -0.025 0.000 1.312 106 I CA 0.244 61.534 61.300 -0.016 0.000 1.146 106 I CB 0.792 38.833 38.000 0.069 0.000 1.074 106 I HN 0.444 nan 8.210 nan 0.000 0.402 107 D N 2.190 122.537 120.400 -0.089 0.000 2.505 107 D HA 0.229 4.869 4.640 -0.001 0.000 0.250 107 D C 0.606 176.831 176.300 -0.125 0.000 1.164 107 D CA 0.012 53.966 54.000 -0.075 0.000 0.870 107 D CB 1.996 42.756 40.800 -0.068 0.000 1.160 107 D HN 0.238 nan 8.370 nan 0.000 0.549 108 T N 0.523 115.035 114.554 -0.070 0.000 3.023 108 T HA 0.048 4.397 4.350 -0.001 0.000 0.253 108 T C 1.295 176.014 174.700 0.030 0.000 1.038 108 T CA -0.164 61.889 62.100 -0.077 0.000 0.962 108 T CB 0.093 68.918 68.868 -0.070 0.000 1.018 108 T HN 0.096 nan 8.240 nan 0.000 0.521 109 N N 2.519 121.236 118.700 0.028 0.000 2.182 109 N HA -0.066 4.674 4.740 -0.001 0.000 0.192 109 N C 1.803 177.353 175.510 0.067 0.000 1.007 109 N CA 1.615 54.693 53.050 0.047 0.000 0.873 109 N CB -0.758 37.745 38.487 0.027 0.000 0.998 109 N HN 0.687 nan 8.380 nan 0.000 0.436 110 G N -2.056 106.776 108.800 0.055 0.000 3.124 110 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.212 110 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.212 110 G C 0.251 175.261 174.900 0.185 0.000 1.181 110 G CA -0.212 44.933 45.100 0.075 0.000 0.803 110 G HN 0.215 nan 8.290 nan 0.000 0.529 111 F N 1.096 121.049 119.950 0.005 0.000 2.791 111 F HA 0.428 4.955 4.527 -0.001 0.000 0.316 111 F C -0.106 175.762 175.800 0.114 0.000 1.134 111 F CA -1.390 56.641 58.000 0.051 0.000 1.222 111 F CB 0.363 39.347 39.000 -0.027 0.000 1.034 111 F HN -0.062 nan 8.300 nan 0.000 0.516 112 E N 1.272 121.578 120.200 0.177 0.000 2.232 112 E HA 0.354 4.703 4.350 -0.001 0.000 0.265 112 E C -1.593 175.057 176.600 0.083 0.000 1.001 112 E CA -1.598 54.848 56.400 0.077 0.000 0.870 112 E CB 0.518 30.258 29.700 0.068 0.000 1.175 112 E HN 0.015 nan 8.360 nan 0.000 0.407 113 P HA 0.040 nan 4.420 nan 0.000 0.249 113 P C 0.686 177.968 177.300 -0.030 0.000 1.229 113 P CA 0.457 63.565 63.100 0.013 0.000 0.788 113 P CB 0.296 32.007 31.700 0.019 0.000 1.072 114 T N -0.277 114.253 114.554 -0.039 0.000 2.635 114 T HA -0.237 4.112 4.350 -0.001 0.000 0.267 114 T C 1.578 176.134 174.700 -0.240 0.000 1.040 114 T CA 1.399 63.438 62.100 -0.102 0.000 1.156 114 T CB -1.029 67.787 68.868 -0.087 0.000 0.863 114 T HN 0.045 nan 8.240 nan 0.000 0.430 115 Y N 2.169 122.094 120.300 -0.625 0.000 2.070 115 Y HA -0.220 4.329 4.550 -0.001 0.000 0.280 115 Y C 2.783 178.425 175.900 -0.432 0.000 1.148 115 Y CA 1.610 59.293 58.100 -0.694 0.000 1.125 115 Y CB -1.115 37.004 38.460 -0.568 0.000 0.975 115 Y HN 0.164 nan 8.280 nan 0.000 0.492 116 T N 0.675 115.047 114.554 -0.303 0.000 2.759 116 T HA -0.200 4.150 4.350 -0.001 0.000 0.269 116 T C 2.086 176.621 174.700 -0.274 0.000 1.042 116 T CA 1.433 63.341 62.100 -0.321 0.000 1.140 116 T CB -0.783 67.995 68.868 -0.150 0.000 0.864 116 T HN 0.479 nan 8.240 nan 0.000 0.455 117 A N 1.417 124.125 122.820 -0.186 0.000 1.855 117 A HA 0.059 4.378 4.320 -0.001 0.000 0.215 117 A C 1.824 179.340 177.584 -0.114 0.000 1.191 117 A CA 0.823 52.792 52.037 -0.113 0.000 0.613 117 A CB -0.655 18.316 19.000 -0.049 0.000 0.829 117 A HN 0.440 nan 8.150 nan 0.000 0.442 118 S N -0.475 115.152 115.700 -0.122 0.000 2.598 118 S HA 0.308 4.777 4.470 -0.001 0.000 0.256 118 S C 0.860 175.361 174.600 -0.166 0.000 1.350 118 S CA 0.549 58.747 58.200 -0.004 0.000 0.984 118 S CB 0.474 63.817 63.200 0.238 0.000 0.930 118 S HN 0.707 nan 8.310 nan 0.000 0.577 119 T N -0.363 114.204 114.554 0.021 0.000 3.393 119 T HA 0.506 4.855 4.350 -0.001 0.000 0.255 119 T C -0.455 174.086 174.700 -0.264 0.000 1.008 119 T CA -0.698 61.331 62.100 -0.119 0.000 1.053 119 T CB -1.007 67.897 68.868 0.059 0.000 1.120 119 T HN 0.411 nan 8.240 nan 0.000 0.538 120 F N -1.035 118.604 119.950 -0.519 0.000 2.561 120 F HA 0.755 5.281 4.527 -0.001 0.000 0.321 120 F C 0.218 175.803 175.800 -0.359 0.000 1.065 120 F CA -1.519 56.074 58.000 -0.678 0.000 0.934 120 F CB 1.150 39.576 39.000 -0.957 0.000 1.215 120 F HN -0.179 nan 8.300 nan 0.000 0.471 121 D N 1.048 121.315 120.400 -0.222 0.000 2.202 121 D HA 0.226 4.866 4.640 -0.001 0.000 0.214 121 D C 0.862 177.151 176.300 -0.018 0.000 0.967 121 D CA 1.303 55.236 54.000 -0.112 0.000 0.871 121 D CB 0.122 40.908 40.800 -0.024 0.000 1.020 121 D HN 0.766 nan 8.370 nan 0.000 0.474 122 G N -0.350 108.275 108.800 -0.290 0.000 3.021 122 G HA2 0.655 4.615 3.960 -0.001 0.000 0.290 122 G HA3 0.655 4.615 3.960 -0.001 0.000 0.290 122 G C -1.247 173.330 174.900 -0.539 0.000 1.291 122 G CA -0.553 44.077 45.100 -0.784 0.000 0.834 122 G HN 0.014 nan 8.290 nan 0.000 0.564 123 I N -0.088 119.965 120.570 -0.860 0.000 2.730 123 I HA 0.502 4.672 4.170 -0.001 0.000 0.298 123 I C -1.243 174.768 176.117 -0.176 0.000 1.089 123 I CA -0.739 60.331 61.300 -0.382 0.000 1.041 123 I CB 2.696 40.468 38.000 -0.381 0.000 1.235 123 I HN 0.271 nan 8.210 nan 0.000 0.423 124 L N 4.109 125.250 121.223 -0.136 0.000 2.388 124 L HA 0.602 4.942 4.340 -0.001 0.000 0.267 124 L C 0.158 176.953 176.870 -0.126 0.000 0.995 124 L CA -0.321 54.367 54.840 -0.254 0.000 0.864 124 L CB 1.169 42.906 42.059 -0.536 0.000 1.216 124 L HN 0.752 nan 8.230 nan 0.000 0.430 125 G N 4.162 112.951 108.800 -0.018 0.000 2.441 125 G HA2 0.361 4.321 3.960 -0.001 0.000 0.243 125 G HA3 0.361 4.321 3.960 -0.001 0.000 0.243 125 G C -0.079 174.822 174.900 0.002 0.000 1.281 125 G CA -0.295 44.840 45.100 0.058 0.000 0.854 125 G HN 0.678 nan 8.290 nan 0.000 0.560 126 L N 2.735 123.988 121.223 0.050 0.000 3.291 126 L HA 0.322 4.662 4.340 -0.001 0.000 0.307 126 L C 1.228 178.339 176.870 0.402 0.000 1.303 126 L CA -0.407 54.430 54.840 -0.005 0.000 0.949 126 L CB 0.422 42.252 42.059 -0.381 0.000 1.375 126 L HN 0.708 nan 8.230 nan 0.000 0.596 127 G N -1.067 107.973 108.800 0.400 0.000 2.736 127 G HA2 0.362 4.322 3.960 -0.001 0.000 0.229 127 G HA3 0.362 4.322 3.960 -0.001 0.000 0.229 127 G C -1.517 173.550 174.900 0.278 0.000 1.380 127 G CA -0.392 44.988 45.100 0.467 0.000 1.040 127 G HN 0.019 nan 8.290 nan 0.000 0.568 128 W N -0.480 120.835 121.300 0.026 0.000 2.436 128 W HA 0.558 5.218 4.660 -0.001 0.000 0.347 128 W C 1.565 178.104 176.519 0.035 0.000 1.136 128 W CA -0.675 56.703 57.345 0.054 0.000 1.286 128 W CB 1.744 31.123 29.460 -0.135 0.000 1.253 128 W HN 0.584 nan 8.180 nan 0.000 0.617 129 K N 0.532 121.109 120.400 0.295 0.000 2.034 129 K HA -0.278 4.042 4.320 -0.001 0.000 0.214 129 K C 1.225 177.887 176.600 0.103 0.000 1.051 129 K CA 2.449 58.831 56.287 0.158 0.000 0.931 129 K CB -0.153 32.427 32.500 0.133 0.000 0.715 129 K HN 0.454 nan 8.250 nan 0.000 0.446 130 D N 0.657 121.116 120.400 0.099 0.000 2.172 130 D HA -0.210 4.430 4.640 -0.001 0.000 0.196 130 D C 1.763 178.048 176.300 -0.025 0.000 0.999 130 D CA 1.025 55.036 54.000 0.020 0.000 0.856 130 D CB -0.260 40.532 40.800 -0.014 0.000 0.934 130 D HN 0.198 nan 8.370 nan 0.000 0.453 131 L N 0.717 121.916 121.223 -0.039 0.000 2.141 131 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 131 L C 1.123 177.978 176.870 -0.025 0.000 1.094 131 L CA 0.700 55.477 54.840 -0.106 0.000 0.763 131 L CB -0.642 41.315 42.059 -0.169 0.000 0.908 131 L HN 0.010 nan 8.230 nan 0.000 0.437 132 S N -0.694 115.026 115.700 0.034 0.000 2.612 132 S HA 0.235 4.705 4.470 -0.001 0.000 0.253 132 S C 0.202 174.835 174.600 0.055 0.000 1.346 132 S CA -0.449 57.791 58.200 0.066 0.000 0.976 132 S CB 0.294 63.548 63.200 0.090 0.000 0.949 132 S HN 0.183 nan 8.310 nan 0.000 0.584 133 I N 0.495 121.132 120.570 0.111 0.000 2.436 133 I HA 0.543 4.713 4.170 -0.001 0.000 0.289 133 I C 0.896 177.119 176.117 0.178 0.000 1.010 133 I CA -0.107 61.278 61.300 0.143 0.000 1.098 133 I CB 1.406 39.509 38.000 0.172 0.000 1.266 133 I HN 1.109 nan 8.210 nan 0.000 0.434 134 G N 3.718 112.518 108.800 -0.000 0.000 2.165 134 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.226 134 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.226 134 G C 0.291 175.057 174.900 -0.224 0.000 1.035 134 G CA 0.044 44.984 45.100 -0.266 0.000 0.744 134 G HN 0.702 nan 8.290 nan 0.000 0.501 135 S N -2.136 113.501 115.700 -0.105 0.000 3.254 135 S HA -0.123 4.346 4.470 -0.001 0.000 0.327 135 S C 0.508 175.042 174.600 -0.110 0.000 0.892 135 S CA 0.864 59.015 58.200 -0.081 0.000 1.357 135 S CB -0.546 62.605 63.200 -0.081 0.000 1.022 135 S HN 1.527 nan 8.310 nan 0.000 0.524 136 V N 3.017 122.885 119.914 -0.078 0.000 2.409 136 V HA 0.290 4.410 4.120 -0.001 0.000 0.291 136 V C 0.236 176.312 176.094 -0.030 0.000 1.020 136 V CA -1.069 61.160 62.300 -0.119 0.000 0.848 136 V CB 1.934 33.676 31.823 -0.135 0.000 0.990 136 V HN 0.502 nan 8.190 nan 0.000 0.430 137 D N 6.057 126.433 120.400 -0.040 0.000 2.399 137 D HA 0.259 4.899 4.640 -0.001 0.000 0.241 137 D C -2.373 173.992 176.300 0.108 0.000 1.133 137 D CA -1.100 52.910 54.000 0.016 0.000 0.890 137 D CB 0.566 41.363 40.800 -0.004 0.000 1.201 137 D HN 0.305 nan 8.370 nan 0.000 0.432 138 P HA 0.064 nan 4.420 nan 0.000 0.267 138 P C 1.041 178.318 177.300 -0.039 0.000 1.200 138 P CA -0.104 62.993 63.100 -0.005 0.000 0.772 138 P CB 0.665 32.244 31.700 -0.201 0.000 0.855 139 I N 2.003 122.500 120.570 -0.123 0.000 2.091 139 I HA -0.277 3.893 4.170 -0.001 0.000 0.239 139 I C 2.068 178.060 176.117 -0.208 0.000 1.061 139 I CA 1.707 62.830 61.300 -0.295 0.000 1.317 139 I CB -0.580 37.132 38.000 -0.480 0.000 1.031 139 I HN 0.174 nan 8.210 nan 0.000 0.401 140 V N 0.613 120.400 119.914 -0.212 0.000 2.380 140 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 140 V C 2.415 178.386 176.094 -0.204 0.000 1.063 140 V CA 1.609 63.822 62.300 -0.146 0.000 1.055 140 V CB -0.542 31.301 31.823 0.033 0.000 0.657 140 V HN 0.264 nan 8.190 nan 0.000 0.455 141 V N -0.511 119.177 119.914 -0.376 0.000 2.270 141 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 141 V C 2.433 178.435 176.094 -0.155 0.000 1.043 141 V CA 1.987 64.075 62.300 -0.354 0.000 1.014 141 V CB -0.602 30.939 31.823 -0.470 0.000 0.645 141 V HN 0.571 nan 8.190 nan 0.000 0.447 142 E N 0.034 120.176 120.200 -0.096 0.000 2.058 142 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 142 E C 2.265 178.847 176.600 -0.031 0.000 0.997 142 E CA 1.441 57.826 56.400 -0.024 0.000 0.801 142 E CB -0.259 29.478 29.700 0.061 0.000 0.746 142 E HN 0.496 nan 8.360 nan 0.000 0.450 143 L N 0.962 122.153 121.223 -0.054 0.000 2.129 143 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 143 L C 2.685 179.538 176.870 -0.027 0.000 1.087 143 L CA 1.052 55.866 54.840 -0.043 0.000 0.757 143 L CB -0.432 41.590 42.059 -0.061 0.000 0.896 143 L HN 0.044 nan 8.230 nan 0.000 0.434 144 K N 0.361 120.740 120.400 -0.035 0.000 2.007 144 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 144 K C 1.841 178.435 176.600 -0.010 0.000 1.047 144 K CA 1.263 57.540 56.287 -0.017 0.000 0.937 144 K CB -0.259 32.229 32.500 -0.021 0.000 0.718 144 K HN 0.276 nan 8.250 nan 0.000 0.438 145 N N 1.676 120.365 118.700 -0.017 0.000 2.061 145 N HA -0.179 4.560 4.740 -0.001 0.000 0.193 145 N C 1.568 177.078 175.510 -0.000 0.000 1.030 145 N CA 1.244 54.290 53.050 -0.006 0.000 0.856 145 N CB -0.374 38.109 38.487 -0.008 0.000 1.023 145 N HN 0.365 nan 8.380 nan 0.000 0.424 146 Q N 0.805 120.604 119.800 -0.001 0.000 2.547 146 Q HA 0.030 4.370 4.340 -0.001 0.000 0.217 146 Q C -0.174 175.828 176.000 0.004 0.000 0.978 146 Q CA -0.135 55.670 55.803 0.003 0.000 0.962 146 Q CB -0.273 28.468 28.738 0.005 0.000 0.990 146 Q HN 0.254 nan 8.270 nan 0.000 0.538 147 N N 0.465 119.167 118.700 0.004 0.000 2.725 147 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 147 N C -0.229 175.285 175.510 0.006 0.000 1.103 147 N CA 0.949 54.003 53.050 0.007 0.000 0.707 147 N CB -0.482 38.010 38.487 0.008 0.000 1.043 147 N HN 0.408 nan 8.380 nan 0.000 0.553 148 K N -0.207 120.194 120.400 0.002 0.000 2.354 148 K HA 0.217 4.536 4.320 -0.001 0.000 0.194 148 K C 1.009 177.611 176.600 0.003 0.000 1.038 148 K CA 0.625 56.913 56.287 0.001 0.000 1.052 148 K CB 0.557 33.053 32.500 -0.006 0.000 0.861 148 K HN 0.531 nan 8.250 nan 0.000 0.535 149 I N -3.247 117.327 120.570 0.007 0.000 2.802 149 I HA 0.295 4.465 4.170 -0.001 0.000 0.298 149 I C 0.683 176.815 176.117 0.024 0.000 1.176 149 I CA -0.905 60.405 61.300 0.016 0.000 1.025 149 I CB 2.195 40.205 38.000 0.017 0.000 1.243 149 I HN -0.275 nan 8.210 nan 0.000 0.424 150 E N 2.838 123.057 120.200 0.032 0.000 2.065 150 E HA -0.123 4.226 4.350 -0.001 0.000 0.201 150 E C -0.072 176.554 176.600 0.044 0.000 1.016 150 E CA 1.652 58.074 56.400 0.036 0.000 0.818 150 E CB -0.116 29.609 29.700 0.041 0.000 0.749 150 E HN 0.687 nan 8.360 nan 0.000 0.453 151 N N -1.398 117.336 118.700 0.057 0.000 2.405 151 N HA 0.363 5.103 4.740 -0.001 0.000 0.285 151 N C -1.020 174.539 175.510 0.081 0.000 1.262 151 N CA -0.265 52.827 53.050 0.070 0.000 0.773 151 N CB 1.907 40.445 38.487 0.084 0.000 1.490 151 N HN -0.067 nan 8.380 nan 0.000 0.486 152 A N 1.150 124.027 122.820 0.094 0.000 3.126 152 A HA 0.433 4.753 4.320 -0.001 0.000 0.268 152 A C -0.372 177.365 177.584 0.255 0.000 1.605 152 A CA -0.084 52.023 52.037 0.116 0.000 1.305 152 A CB -1.252 17.780 19.000 0.054 0.000 1.160 152 A HN 0.471 nan 8.150 nan 0.000 0.609 153 L N -2.000 119.357 121.223 0.223 0.000 2.479 153 L HA 1.033 5.372 4.340 -0.001 0.000 0.255 153 L C -0.853 176.143 176.870 0.210 0.000 1.026 153 L CA -1.394 53.560 54.840 0.189 0.000 0.842 153 L CB 1.108 43.218 42.059 0.085 0.000 1.444 153 L HN 0.352 nan 8.230 nan 0.000 0.409 154 F N -1.784 118.164 119.950 -0.003 0.000 2.619 154 F HA 0.947 5.474 4.527 -0.001 0.000 0.308 154 F C -0.560 175.163 175.800 -0.129 0.000 1.097 154 F CA -0.234 57.711 58.000 -0.091 0.000 0.953 154 F CB 1.608 40.502 39.000 -0.175 0.000 1.287 154 F HN 0.848 nan 8.300 nan 0.000 0.446 155 T N -0.634 113.909 114.554 -0.019 0.000 2.924 155 T HA 0.764 5.114 4.350 -0.001 0.000 0.291 155 T C -1.565 173.043 174.700 -0.154 0.000 1.045 155 T CA -0.615 61.376 62.100 -0.181 0.000 1.015 155 T CB 1.944 70.721 68.868 -0.151 0.000 1.103 155 T HN 0.528 nan 8.240 nan 0.000 0.496 156 F N 1.719 121.614 119.950 -0.092 0.000 2.493 156 F HA 0.564 5.090 4.527 -0.001 0.000 0.329 156 F C -0.931 174.914 175.800 0.074 0.000 1.126 156 F CA -1.380 56.634 58.000 0.023 0.000 0.937 156 F CB 2.013 41.057 39.000 0.073 0.000 1.146 156 F HN 0.756 nan 8.300 nan 0.000 0.442 157 Y N 5.855 126.277 120.300 0.204 0.000 2.749 157 Y HA 0.527 5.076 4.550 -0.001 0.000 0.343 157 Y C -1.132 174.804 175.900 0.059 0.000 1.015 157 Y CA -0.980 57.205 58.100 0.141 0.000 1.270 157 Y CB 0.370 38.704 38.460 -0.210 0.000 1.097 157 Y HN 0.410 nan 8.280 nan 0.000 0.571 158 L N 7.257 128.284 121.223 -0.325 0.000 2.483 158 L HA 0.242 4.581 4.340 -0.001 0.000 0.276 158 L C -1.892 174.669 176.870 -0.516 0.000 1.213 158 L CA -1.697 52.831 54.840 -0.520 0.000 0.843 158 L CB 0.286 42.034 42.059 -0.519 0.000 1.107 158 L HN 0.436 nan 8.230 nan 0.000 0.487 159 P HA 0.193 nan 4.420 nan 0.000 0.276 159 P C -0.981 176.050 177.300 -0.448 0.000 1.252 159 P CA -0.347 62.507 63.100 -0.410 0.000 0.802 159 P CB 1.641 33.119 31.700 -0.370 0.000 1.035 160 V N 1.742 121.314 119.914 -0.570 0.000 2.487 160 V HA 0.179 4.299 4.120 -0.001 0.000 0.298 160 V C 0.577 176.555 176.094 -0.195 0.000 1.028 160 V CA -0.788 61.288 62.300 -0.374 0.000 0.860 160 V CB 0.711 32.265 31.823 -0.448 0.000 0.991 160 V HN 0.683 nan 8.190 nan 0.000 0.427 161 H N 5.386 124.357 119.070 -0.166 0.000 3.195 161 H HA -0.084 4.472 4.556 -0.001 0.000 0.302 161 H C 0.315 175.603 175.328 -0.067 0.000 0.950 161 H CA 0.724 56.721 56.048 -0.085 0.000 1.398 161 H CB 0.332 30.076 29.762 -0.029 0.000 1.377 161 H HN 0.855 nan 8.280 nan 0.000 0.572 162 D N 3.573 123.959 120.400 -0.023 0.000 2.751 162 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 162 D C 0.419 176.648 176.300 -0.119 0.000 1.149 162 D CA 1.236 55.136 54.000 -0.167 0.000 0.682 162 D CB -0.359 40.162 40.800 -0.466 0.000 1.068 162 D HN 0.709 nan 8.370 nan 0.000 0.429 163 K N -1.259 119.086 120.400 -0.092 0.000 2.641 163 K HA 0.070 4.390 4.320 -0.001 0.000 0.222 163 K C 0.440 177.058 176.600 0.029 0.000 1.474 163 K CA 0.045 56.296 56.287 -0.060 0.000 0.873 163 K CB 0.705 33.138 32.500 -0.111 0.000 1.817 163 K HN 0.385 nan 8.250 nan 0.000 0.419 164 H N -0.125 118.964 119.070 0.032 0.000 2.930 164 H HA 0.367 4.923 4.556 -0.001 0.000 0.371 164 H C -0.430 174.909 175.328 0.019 0.000 1.169 164 H CA -0.900 55.186 56.048 0.062 0.000 1.157 164 H CB 1.114 30.956 29.762 0.133 0.000 1.789 164 H HN 0.131 nan 8.280 nan 0.000 0.547 165 T N -0.208 114.456 114.554 0.184 0.000 2.732 165 T HA 0.609 4.959 4.350 -0.001 0.000 0.287 165 T C 0.770 175.508 174.700 0.063 0.000 0.993 165 T CA -0.069 62.032 62.100 0.001 0.000 0.966 165 T CB 0.893 69.692 68.868 -0.115 0.000 1.047 165 T HN 0.968 nan 8.240 nan 0.000 0.527 166 G N -0.975 107.697 108.800 -0.215 0.000 3.013 166 G HA2 0.690 4.650 3.960 -0.001 0.000 0.278 166 G HA3 0.690 4.650 3.960 -0.001 0.000 0.278 166 G C -1.786 172.824 174.900 -0.484 0.000 1.353 166 G CA -1.089 43.919 45.100 -0.153 0.000 1.043 166 G HN 0.592 nan 8.290 nan 0.000 0.523 167 F N -1.034 119.007 119.950 0.151 0.000 2.596 167 F HA 0.447 4.974 4.527 -0.001 0.000 0.311 167 F C -0.654 175.152 175.800 0.009 0.000 1.116 167 F CA -0.714 57.332 58.000 0.077 0.000 0.957 167 F CB 2.474 41.501 39.000 0.045 0.000 1.250 167 F HN 0.378 nan 8.300 nan 0.000 0.444 168 L N 3.025 124.346 121.223 0.164 0.000 2.265 168 L HA 0.703 5.043 4.340 -0.001 0.000 0.289 168 L C -0.524 176.345 176.870 -0.002 0.000 1.033 168 L CA 0.128 54.891 54.840 -0.128 0.000 0.814 168 L CB 1.056 42.981 42.059 -0.224 0.000 1.203 168 L HN 0.586 nan 8.230 nan 0.000 0.423 169 T N 6.806 121.357 114.554 -0.005 0.000 2.791 169 T HA 0.560 4.909 4.350 -0.001 0.000 0.288 169 T C 0.040 174.789 174.700 0.082 0.000 0.999 169 T CA -0.130 62.025 62.100 0.092 0.000 0.952 169 T CB 0.520 69.512 68.868 0.207 0.000 0.938 169 T HN 0.436 nan 8.240 nan 0.000 0.444 170 I N 2.295 122.899 120.570 0.057 0.000 2.353 170 I HA 0.492 4.662 4.170 -0.001 0.000 0.293 170 I C 1.294 177.457 176.117 0.076 0.000 0.992 170 I CA -0.047 61.291 61.300 0.063 0.000 1.268 170 I CB 1.313 39.307 38.000 -0.011 0.000 1.387 170 I HN 0.922 nan 8.210 nan 0.000 0.478 171 G N 4.131 112.992 108.800 0.101 0.000 2.179 171 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.260 171 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.260 171 G C 0.260 175.215 174.900 0.091 0.000 0.977 171 G CA -0.127 45.024 45.100 0.086 0.000 0.641 171 G HN 1.198 nan 8.290 nan 0.000 0.533 172 G N -0.963 107.905 108.800 0.114 0.000 2.702 172 G HA2 0.573 4.532 3.960 -0.001 0.000 0.296 172 G HA3 0.573 4.532 3.960 -0.001 0.000 0.296 172 G C -0.861 174.148 174.900 0.182 0.000 1.463 172 G CA -0.740 44.435 45.100 0.125 0.000 0.890 172 G HN 0.674 nan 8.290 nan 0.000 0.534 173 I N 1.405 122.094 120.570 0.199 0.000 2.301 173 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 173 I C -0.001 176.283 176.117 0.279 0.000 1.046 173 I CA -0.247 61.235 61.300 0.303 0.000 1.282 173 I CB 1.290 39.462 38.000 0.287 0.000 1.409 173 I HN 0.389 nan 8.210 nan 0.000 0.484 174 E N 5.901 126.293 120.200 0.320 0.000 2.109 174 E HA 0.146 4.496 4.350 -0.001 0.000 0.278 174 E C 0.358 176.920 176.600 -0.063 0.000 0.954 174 E CA -0.305 56.119 56.400 0.040 0.000 0.779 174 E CB 1.223 30.831 29.700 -0.153 0.000 1.093 174 E HN 0.522 nan 8.360 nan 0.000 0.401 175 E N 2.893 123.003 120.200 -0.151 0.000 2.333 175 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 175 E C 1.660 177.863 176.600 -0.661 0.000 1.007 175 E CA 0.595 56.718 56.400 -0.462 0.000 0.845 175 E CB -0.034 29.431 29.700 -0.391 0.000 0.766 175 E HN 0.447 nan 8.360 nan 0.000 0.507 176 R N 0.322 120.437 120.500 -0.642 0.000 2.211 176 R HA -0.155 4.185 4.340 -0.001 0.000 0.240 176 R C 1.427 177.253 176.300 -0.792 0.000 1.144 176 R CA 1.338 57.004 56.100 -0.724 0.000 0.992 176 R CB -0.511 29.275 30.300 -0.857 0.000 0.869 176 R HN 0.110 nan 8.270 nan 0.000 0.462 177 F N 0.219 119.831 119.950 -0.564 0.000 2.512 177 F HA 0.136 4.663 4.527 -0.001 0.000 0.296 177 F C 0.832 176.367 175.800 -0.443 0.000 1.110 177 F CA -0.368 57.196 58.000 -0.726 0.000 1.446 177 F CB -0.202 38.162 39.000 -1.060 0.000 1.092 177 F HN 0.042 nan 8.300 nan 0.000 0.554 178 Y N -1.140 118.944 120.300 -0.360 0.000 2.876 178 Y HA 0.717 5.267 4.550 -0.001 0.000 0.317 178 Y C -0.780 175.067 175.900 -0.088 0.000 1.369 178 Y CA -2.459 55.551 58.100 -0.151 0.000 1.101 178 Y CB 0.470 38.883 38.460 -0.077 0.000 1.346 178 Y HN -0.025 nan 8.280 nan 0.000 0.505 179 E N 0.126 120.381 120.200 0.091 0.000 2.412 179 E HA 0.580 4.930 4.350 -0.001 0.000 0.279 179 E C -0.320 176.379 176.600 0.166 0.000 0.984 179 E CA -0.982 55.419 56.400 0.001 0.000 0.788 179 E CB 2.111 31.806 29.700 -0.008 0.000 1.277 179 E HN 1.552 nan 8.360 nan 0.000 0.455 180 G N 1.432 110.297 108.800 0.107 0.000 2.782 180 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.228 180 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.228 180 G C -2.504 172.528 174.900 0.220 0.000 1.372 180 G CA -0.413 44.774 45.100 0.145 0.000 0.862 180 G HN 0.681 nan 8.290 nan 0.000 0.547 181 P HA 0.496 nan 4.420 nan 0.000 0.274 181 P C -0.655 176.764 177.300 0.198 0.000 1.231 181 P CA -0.459 62.756 63.100 0.192 0.000 0.790 181 P CB 1.446 33.228 31.700 0.136 0.000 0.951 182 L N 2.628 123.955 121.223 0.173 0.000 2.265 182 L HA 0.355 4.695 4.340 -0.001 0.000 0.289 182 L C -0.326 176.585 176.870 0.069 0.000 1.033 182 L CA 0.214 55.076 54.840 0.037 0.000 0.814 182 L CB 0.646 42.679 42.059 -0.043 0.000 1.203 182 L HN 0.296 nan 8.230 nan 0.000 0.423 183 T N 5.009 119.587 114.554 0.041 0.000 2.753 183 T HA 0.372 4.722 4.350 -0.001 0.000 0.297 183 T C -0.556 174.170 174.700 0.044 0.000 0.981 183 T CA -0.040 62.130 62.100 0.118 0.000 0.956 183 T CB -0.021 68.953 68.868 0.177 0.000 0.936 183 T HN 0.244 nan 8.240 nan 0.000 0.463 184 Y N 2.305 122.620 120.300 0.024 0.000 2.309 184 Y HA 0.356 4.905 4.550 -0.001 0.000 0.327 184 Y C 1.041 176.947 175.900 0.011 0.000 1.172 184 Y CA -0.373 57.722 58.100 -0.009 0.000 1.280 184 Y CB 0.773 39.231 38.460 -0.005 0.000 1.234 184 Y HN 0.439 nan 8.280 nan 0.000 0.512 185 E N 2.926 123.199 120.200 0.122 0.000 2.210 185 E HA 0.260 4.610 4.350 -0.001 0.000 0.266 185 E C -0.829 175.823 176.600 0.087 0.000 0.883 185 E CA -1.056 55.392 56.400 0.079 0.000 0.761 185 E CB 1.810 31.516 29.700 0.010 0.000 1.156 185 E HN 0.401 nan 8.360 nan 0.000 0.412 186 K N 2.109 122.553 120.400 0.073 0.000 2.326 186 K HA 0.308 4.627 4.320 -0.001 0.000 0.275 186 K C 0.500 177.120 176.600 0.034 0.000 1.018 186 K CA -0.312 56.013 56.287 0.064 0.000 0.962 186 K CB 0.742 33.260 32.500 0.031 0.000 0.953 186 K HN 0.423 nan 8.250 nan 0.000 0.475 187 L N 2.373 123.618 121.223 0.037 0.000 2.418 187 L HA 0.069 4.409 4.340 -0.001 0.000 0.265 187 L C 1.232 178.049 176.870 -0.088 0.000 1.143 187 L CA -0.252 54.577 54.840 -0.019 0.000 0.809 187 L CB 0.263 42.276 42.059 -0.077 0.000 1.124 187 L HN 0.658 nan 8.230 nan 0.000 0.456 188 N N -0.881 117.758 118.700 -0.101 0.000 2.230 188 N HA 0.106 4.846 4.740 -0.001 0.000 0.202 188 N C -0.326 174.935 175.510 -0.414 0.000 1.119 188 N CA -0.096 52.834 53.050 -0.200 0.000 0.851 188 N CB 0.291 38.703 38.487 -0.125 0.000 0.990 188 N HN 0.444 nan 8.380 nan 0.000 0.497 189 H N -0.688 118.267 119.070 -0.191 0.000 3.081 189 H HA 0.133 4.688 4.556 -0.001 0.000 0.322 189 H C -1.404 173.631 175.328 -0.487 0.000 1.266 189 H CA -0.602 55.295 56.048 -0.251 0.000 1.279 189 H CB 1.381 31.047 29.762 -0.160 0.000 1.954 189 H HN 0.080 nan 8.280 nan 0.000 0.530 190 D N 2.798 122.933 120.400 -0.442 0.000 2.943 190 D HA 0.108 4.748 4.640 -0.001 0.000 0.249 190 D C 0.911 176.822 176.300 -0.649 0.000 1.231 190 D CA 0.122 53.508 54.000 -1.023 0.000 0.979 190 D CB 0.834 41.156 40.800 -0.798 0.000 1.053 190 D HN 0.262 nan 8.370 nan 0.000 0.504 191 L N -0.484 120.418 121.223 -0.535 0.000 2.920 191 L HA 0.319 4.658 4.340 -0.001 0.000 0.168 191 L C -0.573 176.062 176.870 -0.391 0.000 1.141 191 L CA 0.578 55.197 54.840 -0.369 0.000 0.859 191 L CB 0.196 42.053 42.059 -0.336 0.000 1.398 191 L HN -0.077 nan 8.230 nan 0.000 0.517 192 Y N -1.945 118.265 120.300 -0.150 0.000 2.534 192 Y HA 0.288 4.838 4.550 -0.001 0.000 0.329 192 Y C -0.897 174.960 175.900 -0.072 0.000 1.154 192 Y CA -0.534 57.554 58.100 -0.020 0.000 1.192 192 Y CB 0.825 39.318 38.460 0.054 0.000 1.275 192 Y HN 0.017 nan 8.280 nan 0.000 0.491 193 W N 3.151 124.710 121.300 0.432 0.000 1.438 193 W HA 0.209 4.869 4.660 -0.001 0.000 0.455 193 W C -0.382 176.231 176.519 0.156 0.000 0.656 193 W CA -0.335 57.217 57.345 0.344 0.000 2.049 193 W CB -0.239 29.520 29.460 0.498 0.000 1.683 193 W HN 0.278 nan 8.180 nan 0.000 0.228 194 Q N 2.473 122.405 119.800 0.221 0.000 2.322 194 Q HA 0.672 5.012 4.340 -0.001 0.000 0.265 194 Q C -0.197 175.820 176.000 0.028 0.000 0.985 194 Q CA -0.782 55.072 55.803 0.084 0.000 0.849 194 Q CB 1.919 30.701 28.738 0.073 0.000 1.274 194 Q HN 0.483 nan 8.270 nan 0.000 0.449 195 I N -1.570 118.983 120.570 -0.029 0.000 3.206 195 I HA 0.660 4.830 4.170 -0.001 0.000 0.313 195 I C -0.829 175.252 176.117 -0.060 0.000 1.103 195 I CA -1.124 60.151 61.300 -0.041 0.000 0.985 195 I CB 2.614 40.579 38.000 -0.059 0.000 1.240 195 I HN 0.390 nan 8.210 nan 0.000 0.464 196 T N 3.954 118.485 114.554 -0.039 0.000 2.779 196 T HA 0.737 5.087 4.350 -0.001 0.000 0.280 196 T C -0.328 174.364 174.700 -0.014 0.000 0.987 196 T CA -0.357 61.726 62.100 -0.028 0.000 0.966 196 T CB 1.049 69.908 68.868 -0.014 0.000 0.933 196 T HN 0.375 nan 8.240 nan 0.000 0.442 197 L N 1.821 123.038 121.223 -0.010 0.000 2.403 197 L HA 0.583 4.923 4.340 -0.001 0.000 0.253 197 L C -0.809 176.087 176.870 0.042 0.000 1.045 197 L CA -1.349 53.511 54.840 0.033 0.000 0.845 197 L CB 2.104 44.200 42.059 0.061 0.000 1.447 197 L HN 0.435 nan 8.230 nan 0.000 0.411 198 D N 1.281 121.711 120.400 0.050 0.000 2.210 198 D HA 0.482 5.122 4.640 -0.001 0.000 0.249 198 D C -0.463 175.821 176.300 -0.026 0.000 1.078 198 D CA -0.100 53.912 54.000 0.019 0.000 0.875 198 D CB 2.202 43.007 40.800 0.009 0.000 1.175 198 D HN 0.542 nan 8.370 nan 0.000 0.440 199 A N 2.462 125.207 122.820 -0.124 0.000 2.256 199 A HA 0.285 4.605 4.320 -0.001 0.000 0.317 199 A C -0.739 176.776 177.584 -0.115 0.000 1.318 199 A CA -0.536 51.240 52.037 -0.435 0.000 0.894 199 A CB 0.126 18.615 19.000 -0.852 0.000 1.165 199 A HN 0.587 nan 8.150 nan 0.000 0.525 200 H N 2.391 121.307 119.070 -0.256 0.000 2.530 200 H HA 0.493 5.048 4.556 -0.001 0.000 0.246 200 H C -1.440 173.831 175.328 -0.095 0.000 1.346 200 H CA -0.362 55.638 56.048 -0.079 0.000 1.424 200 H CB 0.563 30.282 29.762 -0.072 0.000 1.445 200 H HN 0.273 nan 8.280 nan 0.000 0.511 201 V N 5.821 125.613 119.914 -0.203 0.000 2.334 201 V HA 0.432 4.552 4.120 -0.001 0.000 0.267 201 V C 1.348 177.178 176.094 -0.440 0.000 1.040 201 V CA 0.625 62.729 62.300 -0.327 0.000 0.866 201 V CB 0.256 31.958 31.823 -0.202 0.000 1.019 201 V HN 1.130 nan 8.190 nan 0.000 0.468 202 G N 5.442 113.957 108.800 -0.475 0.000 2.574 202 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.301 202 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.301 202 G C 0.901 175.533 174.900 -0.445 0.000 1.166 202 G CA 0.705 45.583 45.100 -0.370 0.000 0.971 202 G HN 0.633 nan 8.290 nan 0.000 0.542 203 N N 0.964 119.502 118.700 -0.270 0.000 2.236 203 N HA 0.162 4.902 4.740 -0.001 0.000 0.196 203 N C 0.626 176.067 175.510 -0.115 0.000 1.114 203 N CA 0.092 53.062 53.050 -0.134 0.000 0.859 203 N CB -0.069 38.374 38.487 -0.074 0.000 0.982 203 N HN 0.467 nan 8.380 nan 0.000 0.493 204 I N 1.601 122.029 120.570 -0.237 0.000 2.428 204 I HA 0.300 4.469 4.170 -0.001 0.000 0.289 204 I C 0.245 176.393 176.117 0.051 0.000 1.019 204 I CA -0.043 61.123 61.300 -0.223 0.000 1.351 204 I CB 0.660 38.237 38.000 -0.705 0.000 1.412 204 I HN -0.128 nan 8.210 nan 0.000 0.513 205 M N 6.969 126.698 119.600 0.216 0.000 2.263 205 M HA 0.483 4.963 4.480 -0.001 0.000 0.295 205 M C -1.019 175.481 176.300 0.334 0.000 1.028 205 M CA -0.387 55.107 55.300 0.324 0.000 0.921 205 M CB 2.889 35.641 32.600 0.254 0.000 1.601 205 M HN 0.328 nan 8.290 nan 0.000 0.440 206 L N 2.766 124.180 121.223 0.319 0.000 2.353 206 L HA 0.382 4.722 4.340 -0.001 0.000 0.270 206 L C 0.031 176.978 176.870 0.128 0.000 1.003 206 L CA -0.325 54.657 54.840 0.235 0.000 0.862 206 L CB 1.270 43.493 42.059 0.273 0.000 1.221 206 L HN 0.713 nan 8.230 nan 0.000 0.430 207 E N 5.028 125.289 120.200 0.101 0.000 2.360 207 E HA 0.012 4.362 4.350 -0.001 0.000 0.269 207 E C -0.163 176.470 176.600 0.055 0.000 1.022 207 E CA -0.250 56.186 56.400 0.060 0.000 0.887 207 E CB 0.529 30.257 29.700 0.046 0.000 0.990 207 E HN 0.289 nan 8.360 nan 0.000 0.426 208 K N 0.439 120.861 120.400 0.038 0.000 3.071 208 K HA -0.199 4.120 4.320 -0.001 0.000 0.265 208 K C -0.478 176.147 176.600 0.042 0.000 1.060 208 K CA 0.884 57.190 56.287 0.031 0.000 0.767 208 K CB -2.582 29.933 32.500 0.024 0.000 1.241 208 K HN 0.579 nan 8.250 nan 0.000 0.486 209 A N 0.951 123.808 122.820 0.061 0.000 2.483 209 A HA 0.220 4.539 4.320 -0.001 0.000 0.238 209 A C 0.533 178.149 177.584 0.054 0.000 1.070 209 A CA 0.015 52.119 52.037 0.112 0.000 0.770 209 A CB 0.193 19.304 19.000 0.185 0.000 1.008 209 A HN 0.367 nan 8.150 nan 0.000 0.497 210 N N 0.026 118.752 118.700 0.044 0.000 2.422 210 N HA 0.395 5.135 4.740 -0.001 0.000 0.264 210 N C -1.312 174.150 175.510 -0.079 0.000 1.063 210 N CA 0.061 53.083 53.050 -0.047 0.000 0.959 210 N CB 0.297 38.719 38.487 -0.108 0.000 1.087 210 N HN 0.565 nan 8.380 nan 0.000 0.483 211 C N 4.383 123.603 119.300 -0.134 0.000 2.369 211 C HA 0.527 4.987 4.460 -0.001 0.000 0.322 211 C C 0.039 174.897 174.990 -0.219 0.000 1.258 211 C CA -0.980 57.903 59.018 -0.226 0.000 1.487 211 C CB -0.244 27.275 27.740 -0.369 0.000 2.165 211 C HN 0.612 nan 8.230 nan 0.000 0.483 212 I N 3.314 123.745 120.570 -0.231 0.000 2.354 212 I HA 0.254 4.424 4.170 -0.001 0.000 0.286 212 I C -0.212 175.839 176.117 -0.109 0.000 1.007 212 I CA -0.337 60.888 61.300 -0.124 0.000 1.167 212 I CB 1.165 39.075 38.000 -0.151 0.000 1.320 212 I HN 0.323 nan 8.210 nan 0.000 0.458 213 V N 5.379 125.277 119.914 -0.028 0.000 2.439 213 V HA 0.092 4.212 4.120 -0.001 0.000 0.271 213 V C -0.267 175.945 176.094 0.196 0.000 1.040 213 V CA 0.342 62.644 62.300 0.004 0.000 1.002 213 V CB 0.960 32.780 31.823 -0.005 0.000 1.000 213 V HN 0.692 nan 8.190 nan 0.000 0.477 214 D N 2.780 123.246 120.400 0.109 0.000 2.479 214 D HA 0.253 4.893 4.640 -0.001 0.000 0.246 214 D C 0.920 177.234 176.300 0.024 0.000 1.336 214 D CA -0.036 54.031 54.000 0.111 0.000 0.967 214 D CB 1.802 42.659 40.800 0.095 0.000 1.275 214 D HN 0.438 nan 8.370 nan 0.000 0.577 215 S N 1.545 117.211 115.700 -0.056 0.000 2.507 215 S HA 0.028 4.498 4.470 -0.001 0.000 0.235 215 S C 1.778 176.267 174.600 -0.184 0.000 0.988 215 S CA 0.497 58.574 58.200 -0.204 0.000 0.944 215 S CB 0.117 62.991 63.200 -0.543 0.000 0.762 215 S HN 0.445 nan 8.310 nan 0.000 0.526 216 G N 0.326 109.071 108.800 -0.092 0.000 3.141 216 G HA2 0.297 4.257 3.960 -0.001 0.000 0.218 216 G HA3 0.297 4.257 3.960 -0.001 0.000 0.218 216 G C 0.014 174.881 174.900 -0.055 0.000 1.170 216 G CA -0.108 44.933 45.100 -0.099 0.000 0.769 216 G HN 0.466 nan 8.290 nan 0.000 0.546 217 T N 0.272 114.811 114.554 -0.025 0.000 2.792 217 T HA 0.342 4.692 4.350 -0.001 0.000 0.280 217 T C 1.418 176.125 174.700 0.010 0.000 0.990 217 T CA -0.042 62.064 62.100 0.010 0.000 0.960 217 T CB 1.740 70.628 68.868 0.033 0.000 0.939 217 T HN 0.159 nan 8.240 nan 0.000 0.439 218 S N 1.805 117.519 115.700 0.022 0.000 2.461 218 S HA 0.286 4.756 4.470 -0.001 0.000 0.228 218 S C 1.038 175.680 174.600 0.069 0.000 1.005 218 S CA -0.039 58.185 58.200 0.041 0.000 0.942 218 S CB 0.081 63.307 63.200 0.044 0.000 0.776 218 S HN 0.803 nan 8.310 nan 0.000 0.514 219 A N 0.709 123.570 122.820 0.069 0.000 2.373 219 A HA 0.781 5.101 4.320 -0.001 0.000 0.291 219 A C -0.803 176.805 177.584 0.040 0.000 1.171 219 A CA -0.807 51.276 52.037 0.077 0.000 0.922 219 A CB 0.350 19.405 19.000 0.092 0.000 1.400 219 A HN 0.226 nan 8.150 nan 0.000 0.474 220 I N 0.832 121.409 120.570 0.012 0.000 2.304 220 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 220 I C 0.498 176.610 176.117 -0.009 0.000 1.018 220 I CA 0.442 61.704 61.300 -0.062 0.000 1.260 220 I CB 1.151 39.001 38.000 -0.249 0.000 1.390 220 I HN 0.520 nan 8.210 nan 0.000 0.475 221 T N 5.889 120.447 114.554 0.008 0.000 2.889 221 T HA 0.692 5.042 4.350 -0.001 0.000 0.291 221 T C -0.289 174.417 174.700 0.009 0.000 0.995 221 T CA -0.265 61.854 62.100 0.031 0.000 1.092 221 T CB 0.799 69.700 68.868 0.056 0.000 0.954 221 T HN 0.295 nan 8.240 nan 0.000 0.506 222 V N 4.666 124.555 119.914 -0.041 0.000 3.087 222 V HA 0.392 4.511 4.120 -0.001 0.000 0.306 222 V C -2.672 173.297 176.094 -0.207 0.000 1.187 222 V CA -2.398 59.770 62.300 -0.221 0.000 0.999 222 V CB 2.109 33.965 31.823 0.056 0.000 1.049 222 V HN 0.614 nan 8.190 nan 0.000 0.431 223 P HA 0.140 nan 4.420 nan 0.000 0.271 223 P C 1.185 178.487 177.300 0.003 0.000 1.226 223 P CA 0.245 63.255 63.100 -0.149 0.000 0.765 223 P CB 0.687 32.262 31.700 -0.208 0.000 0.835 224 T N 0.258 114.826 114.554 0.023 0.000 2.649 224 T HA -0.345 4.005 4.350 -0.001 0.000 0.268 224 T C 1.488 176.227 174.700 0.066 0.000 1.036 224 T CA 2.115 64.245 62.100 0.050 0.000 1.157 224 T CB -1.194 67.696 68.868 0.038 0.000 0.861 224 T HN 0.367 nan 8.240 nan 0.000 0.445 225 D N 0.372 120.809 120.400 0.063 0.000 2.116 225 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 225 D C 1.778 178.126 176.300 0.081 0.000 0.998 225 D CA 1.242 55.279 54.000 0.062 0.000 0.836 225 D CB -0.617 40.220 40.800 0.063 0.000 0.951 225 D HN 0.447 nan 8.370 nan 0.000 0.449 226 F N 0.003 119.933 119.950 -0.034 0.000 2.171 226 F HA -0.068 4.459 4.527 -0.001 0.000 0.300 226 F C 1.930 177.714 175.800 -0.028 0.000 1.090 226 F CA 0.853 58.839 58.000 -0.022 0.000 1.293 226 F CB -0.298 38.683 39.000 -0.032 0.000 1.013 226 F HN 0.106 nan 8.300 nan 0.000 0.486 227 L N 0.876 122.206 121.223 0.178 0.000 2.027 227 L HA -0.207 4.133 4.340 -0.001 0.000 0.206 227 L C 2.116 178.956 176.870 -0.051 0.000 1.074 227 L CA 1.812 56.682 54.840 0.050 0.000 0.745 227 L CB -1.329 40.739 42.059 0.015 0.000 0.898 227 L HN 0.035 nan 8.230 nan 0.000 0.433 228 N N 0.243 118.942 118.700 -0.002 0.000 2.036 228 N HA -0.227 4.512 4.740 -0.001 0.000 0.195 228 N C 1.773 177.247 175.510 -0.060 0.000 1.037 228 N CA 1.860 54.910 53.050 0.001 0.000 0.855 228 N CB -0.259 38.239 38.487 0.020 0.000 1.033 228 N HN 0.446 nan 8.380 nan 0.000 0.423 229 K N 0.810 121.140 120.400 -0.116 0.000 1.985 229 K HA -0.105 4.215 4.320 -0.001 0.000 0.210 229 K C 2.124 178.593 176.600 -0.219 0.000 1.047 229 K CA 1.162 57.349 56.287 -0.167 0.000 0.932 229 K CB -0.324 32.041 32.500 -0.225 0.000 0.716 229 K HN 0.141 nan 8.250 nan 0.000 0.439 230 M N 0.949 120.339 119.600 -0.349 0.000 2.146 230 M HA -0.250 4.229 4.480 -0.001 0.000 0.251 230 M C 1.186 177.356 176.300 -0.217 0.000 1.083 230 M CA 1.796 56.877 55.300 -0.364 0.000 1.076 230 M CB -0.105 32.263 32.600 -0.387 0.000 1.332 230 M HN 0.123 nan 8.290 nan 0.000 0.400 231 L N -0.370 120.763 121.223 -0.151 0.000 2.741 231 L HA 0.067 4.406 4.340 -0.001 0.000 0.237 231 L C 1.633 178.478 176.870 -0.041 0.000 1.178 231 L CA -0.441 54.348 54.840 -0.085 0.000 0.973 231 L CB -0.209 41.812 42.059 -0.062 0.000 1.255 231 L HN 0.221 nan 8.230 nan 0.000 0.498 232 Q N 0.810 120.573 119.800 -0.062 0.000 2.437 232 Q HA -0.018 4.322 4.340 -0.001 0.000 0.210 232 Q C 0.467 176.454 176.000 -0.022 0.000 0.972 232 Q CA 0.937 56.719 55.803 -0.036 0.000 0.903 232 Q CB 0.086 28.793 28.738 -0.051 0.000 0.967 232 Q HN 0.480 nan 8.270 nan 0.000 0.486 233 N N -0.939 117.746 118.700 -0.025 0.000 2.453 233 N HA 0.110 4.850 4.740 -0.001 0.000 0.267 233 N C -0.187 175.319 175.510 -0.007 0.000 1.482 233 N CA 0.069 53.112 53.050 -0.012 0.000 0.841 233 N CB 0.685 39.162 38.487 -0.018 0.000 1.408 233 N HN 0.111 nan 8.380 nan 0.000 0.490 234 L N 0.372 121.594 121.223 -0.002 0.000 2.791 234 L HA 0.246 4.586 4.340 -0.001 0.000 0.239 234 L C -0.471 176.415 176.870 0.027 0.000 1.203 234 L CA -0.201 54.643 54.840 0.006 0.000 1.002 234 L CB -0.321 41.736 42.059 -0.002 0.000 1.295 234 L HN -0.098 nan 8.230 nan 0.000 0.504 235 D N 1.380 121.798 120.400 0.029 0.000 2.904 235 D HA -0.135 4.505 4.640 -0.001 0.000 0.231 235 D C -0.606 175.730 176.300 0.060 0.000 1.185 235 D CA 0.552 54.576 54.000 0.039 0.000 0.783 235 D CB -0.755 40.065 40.800 0.033 0.000 0.961 235 D HN 0.038 nan 8.370 nan 0.000 0.409 236 V N 2.370 122.331 119.914 0.078 0.000 2.524 236 V HA 0.321 4.441 4.120 -0.001 0.000 0.297 236 V C 0.513 176.693 176.094 0.145 0.000 1.035 236 V CA -0.961 61.413 62.300 0.123 0.000 0.867 236 V CB 2.095 34.003 31.823 0.142 0.000 1.004 236 V HN 0.103 nan 8.190 nan 0.000 0.426 237 I N 3.573 124.220 120.570 0.128 0.000 2.612 237 I HA 0.503 4.673 4.170 -0.001 0.000 0.295 237 I C 0.234 176.401 176.117 0.083 0.000 1.011 237 I CA -0.445 60.911 61.300 0.093 0.000 1.326 237 I CB 1.333 39.370 38.000 0.062 0.000 1.427 237 I HN 0.511 nan 8.210 nan 0.000 0.537 238 K N 4.511 124.901 120.400 -0.017 0.000 2.274 238 K HA 0.337 4.656 4.320 -0.001 0.000 0.262 238 K C -1.140 175.378 176.600 -0.136 0.000 0.961 238 K CA -0.639 55.493 56.287 -0.258 0.000 0.833 238 K CB 1.671 33.969 32.500 -0.337 0.000 1.102 238 K HN 0.351 nan 8.250 nan 0.000 0.436 239 V N 7.813 127.670 119.914 -0.095 0.000 2.475 239 V HA -0.039 4.080 4.120 -0.001 0.000 0.292 239 V C -1.386 174.732 176.094 0.040 0.000 1.003 239 V CA -0.826 61.498 62.300 0.040 0.000 1.120 239 V CB 0.424 32.354 31.823 0.179 0.000 0.937 239 V HN 0.763 nan 8.190 nan 0.000 0.476 240 P HA -0.249 nan 4.420 nan 0.000 0.235 240 P C 0.916 178.216 177.300 0.000 0.000 1.116 240 P CA 2.253 65.413 63.100 0.100 0.000 0.991 240 P CB -0.036 31.840 31.700 0.294 0.000 0.764 241 F N -4.089 115.861 119.950 -0.001 0.000 2.729 241 F HA 0.241 4.768 4.527 -0.001 0.000 0.304 241 F C 1.068 176.857 175.800 -0.018 0.000 1.008 241 F CA -0.349 57.646 58.000 -0.008 0.000 1.188 241 F CB -0.491 38.514 39.000 0.008 0.000 0.980 241 F HN -0.293 nan 8.300 nan 0.000 0.627 242 L N 4.535 125.903 121.223 0.241 0.000 2.513 242 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 242 L C -1.806 175.003 176.870 -0.102 0.000 1.187 242 L CA -1.344 53.618 54.840 0.203 0.000 0.895 242 L CB 0.088 42.464 42.059 0.529 0.000 1.147 242 L HN -0.165 nan 8.230 nan 0.000 0.483 243 P HA 0.108 nan 4.420 nan 0.000 0.231 243 P C -1.025 175.692 177.300 -0.971 0.000 1.756 243 P CA 0.342 63.071 63.100 -0.620 0.000 0.990 243 P CB -0.411 31.011 31.700 -0.464 0.000 1.973 244 F N 0.150 120.017 119.950 -0.138 0.000 2.650 244 F HA 0.502 5.028 4.527 -0.001 0.000 0.320 244 F C -0.195 175.440 175.800 -0.275 0.000 1.091 244 F CA -1.144 56.828 58.000 -0.048 0.000 0.962 244 F CB 1.320 40.334 39.000 0.024 0.000 1.363 244 F HN -0.143 nan 8.300 nan 0.000 0.482 245 Y N 0.906 121.369 120.300 0.272 0.000 2.349 245 Y HA 0.597 5.147 4.550 -0.001 0.000 0.324 245 Y C -0.674 175.326 175.900 0.166 0.000 1.005 245 Y CA -1.008 57.199 58.100 0.178 0.000 1.240 245 Y CB 1.734 40.278 38.460 0.139 0.000 1.117 245 Y HN 0.235 nan 8.280 nan 0.000 0.463 246 V N 2.685 122.730 119.914 0.219 0.000 2.617 246 V HA 0.749 4.868 4.120 -0.001 0.000 0.298 246 V C 0.089 176.268 176.094 0.141 0.000 1.048 246 V CA -0.279 62.113 62.300 0.154 0.000 0.964 246 V CB 1.829 33.708 31.823 0.093 0.000 1.004 246 V HN 0.834 nan 8.190 nan 0.000 0.466 247 T N 3.079 117.700 114.554 0.112 0.000 2.718 247 T HA 0.484 4.833 4.350 -0.001 0.000 0.306 247 T C -1.538 173.200 174.700 0.063 0.000 1.485 247 T CA -0.610 61.545 62.100 0.093 0.000 0.997 247 T CB 1.134 70.069 68.868 0.112 0.000 1.504 247 T HN 0.427 nan 8.240 nan 0.000 0.497 248 L N 2.343 123.596 121.223 0.051 0.000 2.349 248 L HA 0.266 4.605 4.340 -0.001 0.000 0.275 248 L C 1.755 178.639 176.870 0.024 0.000 1.115 248 L CA -0.826 54.038 54.840 0.039 0.000 0.820 248 L CB 0.824 42.904 42.059 0.036 0.000 1.135 248 L HN 0.884 nan 8.230 nan 0.000 0.445 249 c N 1.042 119.650 118.600 0.014 0.000 2.411 249 c HA -0.146 4.423 4.570 -0.001 0.000 0.279 249 c C 2.174 176.260 174.090 -0.005 0.000 1.288 249 c CA 1.067 57.380 56.329 -0.026 0.000 1.764 249 c CB -1.421 41.093 42.510 0.006 0.000 1.974 249 c HN 1.022 nan 8.230 nan 0.000 0.498 250 N N 1.206 119.918 118.700 0.020 0.000 2.467 250 N HA -0.068 4.672 4.740 -0.001 0.000 0.184 250 N C 0.304 175.822 175.510 0.013 0.000 1.106 250 N CA 0.182 53.243 53.050 0.017 0.000 0.892 250 N CB -0.930 37.571 38.487 0.024 0.000 0.969 250 N HN 0.420 nan 8.380 nan 0.000 0.454 251 N N 1.528 120.238 118.700 0.017 0.000 2.347 251 N HA -0.119 4.621 4.740 -0.001 0.000 0.278 251 N C 0.604 176.124 175.510 0.016 0.000 1.367 251 N CA 0.528 53.591 53.050 0.021 0.000 0.898 251 N CB 0.398 38.905 38.487 0.033 0.000 1.203 251 N HN 0.458 nan 8.380 nan 0.000 0.491 252 S N 3.145 118.854 115.700 0.014 0.000 2.555 252 S HA -0.014 4.455 4.470 -0.001 0.000 0.230 252 S C 1.082 175.689 174.600 0.012 0.000 0.978 252 S CA 0.638 58.845 58.200 0.011 0.000 0.934 252 S CB 0.067 63.273 63.200 0.010 0.000 0.766 252 S HN 0.608 nan 8.310 nan 0.000 0.533 253 K N 0.460 120.869 120.400 0.015 0.000 2.374 253 K HA 0.317 4.637 4.320 -0.001 0.000 0.196 253 K C -0.103 176.508 176.600 0.018 0.000 1.023 253 K CA -0.223 56.071 56.287 0.011 0.000 1.103 253 K CB -0.037 32.468 32.500 0.008 0.000 0.848 253 K HN 0.389 nan 8.250 nan 0.000 0.528 254 L N 4.429 125.674 121.223 0.037 0.000 2.601 254 L HA -0.007 4.333 4.340 -0.001 0.000 0.277 254 L C -1.708 175.205 176.870 0.072 0.000 1.219 254 L CA -1.074 53.813 54.840 0.079 0.000 0.915 254 L CB -0.173 41.929 42.059 0.072 0.000 1.160 254 L HN 0.012 nan 8.230 nan 0.000 0.494 255 P HA 0.177 nan 4.420 nan 0.000 0.276 255 P C -0.801 176.534 177.300 0.059 0.000 1.261 255 P CA -0.454 62.633 63.100 -0.021 0.000 0.800 255 P CB 1.065 32.662 31.700 -0.172 0.000 1.066 256 T N 1.052 115.604 114.554 -0.003 0.000 2.847 256 T HA 0.400 4.750 4.350 -0.001 0.000 0.291 256 T C -0.201 174.522 174.700 0.038 0.000 0.998 256 T CA -0.155 62.023 62.100 0.131 0.000 0.967 256 T CB -0.169 68.794 68.868 0.158 0.000 0.954 256 T HN 0.088 nan 8.240 nan 0.000 0.441 257 F N 2.491 122.535 119.950 0.157 0.000 2.607 257 F HA 0.210 4.737 4.527 -0.001 0.000 0.374 257 F C 1.200 176.980 175.800 -0.035 0.000 1.104 257 F CA -0.085 57.913 58.000 -0.004 0.000 1.296 257 F CB 0.436 39.521 39.000 0.142 0.000 1.085 257 F HN 0.486 nan 8.300 nan 0.000 0.584 258 E N 3.965 124.088 120.200 -0.129 0.000 2.316 258 E HA 0.362 4.712 4.350 -0.001 0.000 0.254 258 E C -1.794 174.662 176.600 -0.241 0.000 0.902 258 E CA -0.513 55.868 56.400 -0.030 0.000 0.801 258 E CB 0.624 30.364 29.700 0.067 0.000 1.270 258 E HN 0.377 nan 8.360 nan 0.000 0.414 259 F N 2.079 122.087 119.950 0.098 0.000 2.443 259 F HA 0.446 4.973 4.527 -0.001 0.000 0.335 259 F C 0.634 176.435 175.800 0.001 0.000 1.104 259 F CA -0.496 57.510 58.000 0.009 0.000 1.013 259 F CB 2.096 41.070 39.000 -0.043 0.000 1.136 259 F HN 0.245 nan 8.300 nan 0.000 0.470 260 T N -0.917 113.704 114.554 0.111 0.000 2.900 260 T HA 0.799 5.148 4.350 -0.001 0.000 0.295 260 T C -0.467 174.238 174.700 0.007 0.000 1.044 260 T CA -0.679 61.418 62.100 -0.005 0.000 0.995 260 T CB 1.755 70.602 68.868 -0.036 0.000 1.072 260 T HN 0.722 nan 8.240 nan 0.000 0.473 261 S N 1.176 116.855 115.700 -0.035 0.000 2.811 261 S HA 0.549 5.019 4.470 -0.001 0.000 0.311 261 S C 0.607 175.191 174.600 -0.026 0.000 1.152 261 S CA -0.874 57.324 58.200 -0.003 0.000 0.864 261 S CB 1.406 64.631 63.200 0.042 0.000 1.226 261 S HN 0.631 nan 8.310 nan 0.000 0.541 262 E N 1.136 121.332 120.200 -0.007 0.000 2.150 262 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 262 E C 1.079 177.672 176.600 -0.012 0.000 0.985 262 E CA 1.495 57.889 56.400 -0.009 0.000 0.814 262 E CB -0.587 29.114 29.700 0.002 0.000 0.752 262 E HN 0.755 nan 8.360 nan 0.000 0.466 263 N N -0.293 118.407 118.700 -0.001 0.000 2.356 263 N HA 0.157 4.897 4.740 -0.001 0.000 0.178 263 N C 0.602 176.091 175.510 -0.035 0.000 1.075 263 N CA 0.676 53.732 53.050 0.010 0.000 0.889 263 N CB 0.989 39.512 38.487 0.060 0.000 0.999 263 N HN 0.054 nan 8.380 nan 0.000 0.464 264 G N -0.531 108.186 108.800 -0.138 0.000 2.623 264 G HA2 0.499 4.459 3.960 -0.001 0.000 0.290 264 G HA3 0.499 4.459 3.960 -0.001 0.000 0.290 264 G C -1.896 172.631 174.900 -0.621 0.000 1.437 264 G CA -0.707 44.168 45.100 -0.375 0.000 0.798 264 G HN -0.049 nan 8.290 nan 0.000 0.488 265 K N 0.381 120.361 120.400 -0.701 0.000 2.507 265 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 265 K C -1.715 174.579 176.600 -0.510 0.000 0.943 265 K CA -0.666 55.328 56.287 -0.488 0.000 0.808 265 K CB 1.545 33.943 32.500 -0.170 0.000 1.142 265 K HN 0.468 nan 8.250 nan 0.000 0.426 266 Y N 1.063 121.424 120.300 0.101 0.000 2.341 266 Y HA 0.307 4.857 4.550 -0.001 0.000 0.338 266 Y C 0.479 176.567 175.900 0.313 0.000 0.965 266 Y CA -0.887 57.263 58.100 0.083 0.000 1.108 266 Y CB 2.002 40.405 38.460 -0.094 0.000 1.180 266 Y HN 0.475 nan 8.280 nan 0.000 0.458 267 T N 0.601 115.477 114.554 0.537 0.000 2.887 267 T HA 0.704 5.054 4.350 -0.001 0.000 0.288 267 T C -1.381 173.624 174.700 0.509 0.000 1.021 267 T CA -0.830 61.550 62.100 0.465 0.000 1.000 267 T CB 1.784 70.840 68.868 0.314 0.000 1.034 267 T HN 0.448 nan 8.240 nan 0.000 0.467 268 L N 2.260 123.804 121.223 0.534 0.000 2.454 268 L HA 0.543 4.882 4.340 -0.001 0.000 0.258 268 L C -0.544 176.704 176.870 0.629 0.000 1.025 268 L CA -0.401 54.750 54.840 0.518 0.000 0.901 268 L CB 0.875 43.287 42.059 0.587 0.000 1.210 268 L HN 0.723 nan 8.230 nan 0.000 0.457 269 E N 4.305 124.826 120.200 0.536 0.000 2.408 269 E HA 0.185 4.534 4.350 -0.001 0.000 0.259 269 E C -1.720 175.039 176.600 0.266 0.000 1.110 269 E CA -1.385 55.259 56.400 0.406 0.000 0.929 269 E CB 0.129 30.014 29.700 0.308 0.000 0.971 269 E HN 0.338 nan 8.360 nan 0.000 0.438 270 P HA -0.270 nan 4.420 nan 0.000 0.216 270 P C 0.873 177.840 177.300 -0.554 0.000 1.154 270 P CA 1.827 64.524 63.100 -0.671 0.000 0.865 270 P CB 0.033 31.521 31.700 -0.355 0.000 0.789 271 E N -1.467 118.541 120.200 -0.319 0.000 2.394 271 E HA -0.241 4.109 4.350 -0.001 0.000 0.202 271 E C 0.782 177.099 176.600 -0.471 0.000 1.029 271 E CA 1.244 57.410 56.400 -0.390 0.000 0.855 271 E CB -0.805 28.625 29.700 -0.451 0.000 0.770 271 E HN 0.345 nan 8.360 nan 0.000 0.527 272 Y N -0.862 119.389 120.300 -0.081 0.000 2.458 272 Y HA 0.095 4.645 4.550 -0.001 0.000 0.254 272 Y C 0.701 176.683 175.900 0.138 0.000 1.120 272 Y CA 0.175 58.299 58.100 0.041 0.000 1.282 272 Y CB 0.441 38.968 38.460 0.112 0.000 1.109 272 Y HN 0.300 nan 8.280 nan 0.000 0.526 273 Y N -2.419 118.008 120.300 0.213 0.000 2.738 273 Y HA 0.546 5.096 4.550 -0.001 0.000 0.249 273 Y C -0.828 175.142 175.900 0.118 0.000 1.157 273 Y CA -1.280 56.927 58.100 0.178 0.000 1.189 273 Y CB -0.616 37.987 38.460 0.238 0.000 1.262 273 Y HN -0.235 nan 8.280 nan 0.000 0.554 274 L N 2.742 123.941 121.223 -0.040 0.000 2.307 274 L HA 0.467 4.807 4.340 -0.001 0.000 0.282 274 L C -0.413 176.415 176.870 -0.069 0.000 1.051 274 L CA -0.677 54.117 54.840 -0.077 0.000 0.804 274 L CB 1.578 43.480 42.059 -0.261 0.000 1.197 274 L HN 0.151 nan 8.230 nan 0.000 0.431 275 Q N 3.272 123.053 119.800 -0.032 0.000 2.401 275 Q HA 0.303 4.642 4.340 -0.001 0.000 0.260 275 Q C -0.702 175.277 176.000 -0.035 0.000 1.034 275 Q CA -0.596 55.209 55.803 0.003 0.000 0.737 275 Q CB 1.468 30.255 28.738 0.081 0.000 1.227 275 Q HN 0.477 nan 8.270 nan 0.000 0.488 276 H N 3.160 122.253 119.070 0.039 0.000 3.038 276 H HA 0.035 4.590 4.556 -0.001 0.000 0.338 276 H C 0.860 176.206 175.328 0.029 0.000 1.041 276 H CA 0.787 56.851 56.048 0.027 0.000 1.394 276 H CB 0.870 30.640 29.762 0.014 0.000 1.357 276 H HN 0.564 nan 8.280 nan 0.000 0.600 277 I N -0.355 120.294 120.570 0.131 0.000 2.831 277 I HA 0.146 4.316 4.170 -0.001 0.000 0.326 277 I C 0.831 176.984 176.117 0.060 0.000 1.449 277 I CA -0.471 60.873 61.300 0.073 0.000 0.809 277 I CB 0.744 38.764 38.000 0.033 0.000 2.112 277 I HN 0.290 nan 8.210 nan 0.000 0.584 278 E N 2.338 122.582 120.200 0.073 0.000 2.136 278 E HA -0.280 4.069 4.350 -0.001 0.000 0.208 278 E C 1.225 177.841 176.600 0.026 0.000 1.035 278 E CA 2.893 59.321 56.400 0.047 0.000 0.838 278 E CB 0.098 29.815 29.700 0.028 0.000 0.748 278 E HN 0.720 nan 8.360 nan 0.000 0.459 279 D N -0.532 119.879 120.400 0.020 0.000 2.204 279 D HA -0.229 4.411 4.640 -0.001 0.000 0.189 279 D C 2.040 178.342 176.300 0.003 0.000 1.006 279 D CA 2.003 56.008 54.000 0.008 0.000 0.855 279 D CB -0.852 39.950 40.800 0.003 0.000 0.946 279 D HN 0.188 nan 8.370 nan 0.000 0.448 280 V N -0.553 119.362 119.914 0.001 0.000 2.343 280 V HA 0.050 4.169 4.120 -0.001 0.000 0.247 280 V C 1.378 177.475 176.094 0.006 0.000 1.051 280 V CA 1.616 63.913 62.300 -0.005 0.000 1.036 280 V CB -0.699 31.115 31.823 -0.014 0.000 0.654 280 V HN 0.411 nan 8.190 nan 0.000 0.451 281 G N 0.008 108.818 108.800 0.017 0.000 2.717 281 G HA2 0.438 4.398 3.960 -0.001 0.000 0.300 281 G HA3 0.438 4.398 3.960 -0.001 0.000 0.300 281 G C -3.353 171.565 174.900 0.030 0.000 1.424 281 G CA -0.834 44.278 45.100 0.021 0.000 1.033 281 G HN -0.030 nan 8.290 nan 0.000 0.577 282 P HA 0.187 nan 4.420 nan 0.000 0.257 282 P C 1.145 178.468 177.300 0.039 0.000 1.189 282 P CA 1.699 64.815 63.100 0.027 0.000 0.780 282 P CB 0.786 32.496 31.700 0.017 0.000 0.772 283 G N 2.515 111.350 108.800 0.059 0.000 2.176 283 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.232 283 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.232 283 G C 0.010 174.960 174.900 0.082 0.000 0.986 283 G CA -0.380 44.764 45.100 0.074 0.000 0.643 283 G HN 0.454 nan 8.290 nan 0.000 0.522 284 L N 0.077 121.344 121.223 0.074 0.000 2.418 284 L HA 0.636 4.976 4.340 -0.001 0.000 0.265 284 L C 0.547 177.450 176.870 0.056 0.000 1.143 284 L CA -0.564 54.311 54.840 0.059 0.000 0.809 284 L CB 1.349 43.436 42.059 0.046 0.000 1.124 284 L HN 0.263 nan 8.230 nan 0.000 0.456 285 c N 2.482 121.097 118.600 0.026 0.000 2.985 285 c HA 0.522 5.092 4.570 -0.001 0.000 0.314 285 c C -0.128 173.991 174.090 0.049 0.000 1.215 285 c CA -0.969 55.348 56.329 -0.019 0.000 1.414 285 c CB 1.882 44.313 42.510 -0.131 0.000 1.842 285 c HN 0.810 nan 8.230 nan 0.000 0.477 286 M N 2.776 122.419 119.600 0.071 0.000 2.336 286 M HA 0.681 5.161 4.480 -0.001 0.000 0.342 286 M C -1.145 175.276 176.300 0.201 0.000 1.128 286 M CA -0.307 55.083 55.300 0.150 0.000 1.016 286 M CB 0.758 33.445 32.600 0.144 0.000 1.665 286 M HN 0.401 nan 8.290 nan 0.000 0.445 287 L N 2.795 124.189 121.223 0.284 0.000 2.331 287 L HA 0.225 4.565 4.340 -0.001 0.000 0.278 287 L C 0.526 177.583 176.870 0.311 0.000 1.106 287 L CA -0.277 54.775 54.840 0.353 0.000 0.824 287 L CB 0.374 42.623 42.059 0.317 0.000 1.142 287 L HN 0.842 nan 8.230 nan 0.000 0.443 288 N N 4.641 123.537 118.700 0.327 0.000 3.259 288 N HA 0.323 5.063 4.740 -0.001 0.000 0.308 288 N C -0.748 174.862 175.510 0.166 0.000 1.334 288 N CA 0.108 53.303 53.050 0.242 0.000 1.202 288 N CB -0.102 38.526 38.487 0.235 0.000 1.485 288 N HN 0.466 nan 8.380 nan 0.000 0.549 289 I N 1.676 122.326 120.570 0.133 0.000 2.647 289 I HA 0.485 4.655 4.170 -0.001 0.000 0.295 289 I C -0.092 176.076 176.117 0.085 0.000 1.078 289 I CA -0.994 60.339 61.300 0.055 0.000 1.048 289 I CB 2.186 40.174 38.000 -0.020 0.000 1.239 289 I HN -0.003 nan 8.210 nan 0.000 0.421 290 I N 0.734 121.349 120.570 0.075 0.000 2.913 290 I HA 0.765 4.934 4.170 -0.001 0.000 0.302 290 I C -0.235 175.925 176.117 0.072 0.000 1.246 290 I CA -0.807 60.553 61.300 0.099 0.000 1.010 290 I CB 2.169 40.225 38.000 0.093 0.000 1.259 290 I HN 0.574 nan 8.210 nan 0.000 0.434 291 G N 3.724 112.575 108.800 0.086 0.000 2.415 291 G HA2 0.566 4.526 3.960 -0.001 0.000 0.269 291 G HA3 0.566 4.526 3.960 -0.001 0.000 0.269 291 G C -1.229 173.694 174.900 0.038 0.000 1.209 291 G CA -0.310 44.824 45.100 0.058 0.000 0.835 291 G HN 0.681 nan 8.290 nan 0.000 0.534 292 L N 1.676 122.919 121.223 0.033 0.000 2.710 292 L HA 0.352 4.692 4.340 -0.001 0.000 0.262 292 L C -1.655 175.255 176.870 0.067 0.000 0.940 292 L CA -0.687 54.169 54.840 0.026 0.000 0.944 292 L CB 2.078 44.177 42.059 0.066 0.000 1.348 292 L HN 0.450 nan 8.230 nan 0.000 0.425 293 D N 4.355 124.752 120.400 -0.005 0.000 2.168 293 D HA 0.496 5.136 4.640 -0.001 0.000 0.246 293 D C -0.766 175.529 176.300 -0.008 0.000 1.050 293 D CA 0.230 54.259 54.000 0.047 0.000 0.857 293 D CB 1.496 42.300 40.800 0.006 0.000 1.169 293 D HN 0.180 nan 8.370 nan 0.000 0.453 294 F N 0.786 120.687 119.950 -0.082 0.000 2.541 294 F HA 0.313 4.840 4.527 -0.000 0.000 0.331 294 F C -1.149 174.621 175.800 -0.051 0.000 1.057 294 F CA -2.129 55.830 58.000 -0.069 0.000 0.975 294 F CB 0.546 39.494 39.000 -0.088 0.000 1.246 294 F HN 0.138 nan 8.300 nan 0.000 0.484 295 P HA -0.039 nan 4.420 nan 0.000 0.222 295 P C -0.545 176.799 177.300 0.073 0.000 1.147 295 P CA 1.116 64.263 63.100 0.078 0.000 0.790 295 P CB 0.217 31.951 31.700 0.057 0.000 0.780 296 V N 0.024 119.992 119.914 0.090 0.000 2.588 296 V HA 0.310 4.429 4.120 -0.001 0.000 0.304 296 V C -2.423 173.680 176.094 0.014 0.000 1.042 296 V CA -2.435 59.892 62.300 0.045 0.000 0.877 296 V CB 1.904 33.746 31.823 0.032 0.000 0.996 296 V HN -0.177 nan 8.190 nan 0.000 0.425 297 P HA 0.083 nan 4.420 nan 0.000 0.259 297 P C -0.537 176.680 177.300 -0.139 0.000 1.163 297 P CA 0.854 63.913 63.100 -0.068 0.000 0.760 297 P CB 0.168 31.860 31.700 -0.014 0.000 0.762 298 T N 3.081 117.445 114.554 -0.317 0.000 2.956 298 T HA 0.581 4.931 4.350 -0.001 0.000 0.312 298 T C -0.947 173.428 174.700 -0.542 0.000 1.151 298 T CA -0.293 61.542 62.100 -0.441 0.000 1.024 298 T CB 0.734 69.006 68.868 -0.992 0.000 1.140 298 T HN -0.035 nan 8.240 nan 0.000 0.473 299 F N 1.171 120.905 119.950 -0.360 0.000 2.522 299 F HA 0.674 5.201 4.527 -0.001 0.000 0.324 299 F C 0.081 175.682 175.800 -0.332 0.000 1.077 299 F CA -1.407 56.431 58.000 -0.270 0.000 0.944 299 F CB 1.314 40.193 39.000 -0.201 0.000 1.175 299 F HN 0.333 nan 8.300 nan 0.000 0.468 300 I N 3.957 124.488 120.570 -0.066 0.000 2.359 300 I HA 0.228 4.398 4.170 -0.001 0.000 0.284 300 I C -0.680 175.345 176.117 -0.153 0.000 1.018 300 I CA -0.401 60.833 61.300 -0.109 0.000 1.173 300 I CB 0.977 38.968 38.000 -0.015 0.000 1.326 300 I HN 0.364 nan 8.210 nan 0.000 0.462 301 L N 6.831 127.872 121.223 -0.302 0.000 2.505 301 L HA 0.198 4.538 4.340 -0.001 0.000 0.279 301 L C 1.251 178.026 176.870 -0.158 0.000 1.211 301 L CA -0.157 54.421 54.840 -0.437 0.000 1.059 301 L CB -0.497 40.973 42.059 -0.983 0.000 1.340 301 L HN 0.682 nan 8.230 nan 0.000 0.447 302 G N 0.964 109.729 108.800 -0.057 0.000 2.486 302 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.272 302 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.272 302 G C 0.599 175.544 174.900 0.076 0.000 1.426 302 G CA -0.327 44.784 45.100 0.018 0.000 1.058 302 G HN 0.500 nan 8.290 nan 0.000 0.531 303 D N 0.457 120.897 120.400 0.067 0.000 2.133 303 D HA -0.113 4.526 4.640 -0.001 0.000 0.192 303 D C 0.080 176.436 176.300 0.094 0.000 1.001 303 D CA 1.556 55.604 54.000 0.080 0.000 0.844 303 D CB -1.306 39.554 40.800 0.100 0.000 0.944 303 D HN 0.136 nan 8.370 nan 0.000 0.447 304 P HA -0.152 nan 4.420 nan 0.000 0.217 304 P C 1.428 178.823 177.300 0.157 0.000 1.148 304 P CA 0.847 64.047 63.100 0.168 0.000 0.834 304 P CB -0.121 31.701 31.700 0.203 0.000 0.783 305 F N -0.695 119.253 119.950 -0.003 0.000 2.149 305 F HA 0.011 4.537 4.527 -0.001 0.000 0.294 305 F C 2.052 177.859 175.800 0.012 0.000 1.095 305 F CA 1.289 59.281 58.000 -0.013 0.000 1.276 305 F CB -0.527 38.410 39.000 -0.106 0.000 1.023 305 F HN -0.277 nan 8.300 nan 0.000 0.480 306 M N -0.358 119.311 119.600 0.115 0.000 2.630 306 M HA -0.074 4.406 4.480 -0.001 0.000 0.254 306 M C 1.946 178.197 176.300 -0.081 0.000 1.092 306 M CA 0.947 56.258 55.300 0.018 0.000 1.087 306 M CB -0.271 32.360 32.600 0.052 0.000 1.453 306 M HN 0.085 nan 8.290 nan 0.000 0.509 307 R N 0.478 120.924 120.500 -0.090 0.000 2.246 307 R HA -0.026 4.313 4.340 -0.001 0.000 0.199 307 R C 2.077 178.300 176.300 -0.129 0.000 0.984 307 R CA 0.755 56.795 56.100 -0.100 0.000 1.015 307 R CB 0.279 30.569 30.300 -0.017 0.000 0.930 307 R HN 0.245 nan 8.270 nan 0.000 0.475 308 K N -1.007 119.205 120.400 -0.313 0.000 2.335 308 K HA 0.031 4.350 4.320 -0.001 0.000 0.195 308 K C -0.641 175.585 176.600 -0.624 0.000 1.058 308 K CA 0.363 56.298 56.287 -0.585 0.000 0.988 308 K CB 0.491 32.234 32.500 -1.261 0.000 0.880 308 K HN -0.040 nan 8.250 nan 0.000 0.513 309 Y N 0.398 120.447 120.300 -0.419 0.000 2.328 309 Y HA 0.241 4.791 4.550 -0.001 0.000 0.336 309 Y C -0.426 175.402 175.900 -0.120 0.000 0.960 309 Y CA -1.469 56.431 58.100 -0.333 0.000 1.134 309 Y CB 0.918 38.954 38.460 -0.707 0.000 1.166 309 Y HN -0.072 nan 8.280 nan 0.000 0.464 310 F N 4.097 124.073 119.950 0.043 0.000 2.563 310 F HA 0.366 4.892 4.527 -0.001 0.000 0.363 310 F C 0.351 176.111 175.800 -0.067 0.000 1.123 310 F CA -0.182 57.853 58.000 0.057 0.000 1.307 310 F CB 0.513 39.592 39.000 0.132 0.000 1.115 310 F HN 0.499 nan 8.300 nan 0.000 0.592 311 T N 3.491 117.623 114.554 -0.704 0.000 2.893 311 T HA 0.703 5.053 4.350 -0.001 0.000 0.293 311 T C -1.165 172.954 174.700 -0.969 0.000 1.027 311 T CA -0.930 60.734 62.100 -0.727 0.000 0.988 311 T CB 1.332 69.939 68.868 -0.436 0.000 1.043 311 T HN 0.456 nan 8.240 nan 0.000 0.461 312 V N 2.934 122.262 119.914 -0.977 0.000 2.409 312 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 312 V C -1.122 174.358 176.094 -1.024 0.000 1.020 312 V CA -0.826 60.986 62.300 -0.814 0.000 0.848 312 V CB 0.890 32.352 31.823 -0.602 0.000 0.990 312 V HN 0.887 nan 8.190 nan 0.000 0.430 313 F N 2.961 122.267 119.950 -1.074 0.000 2.293 313 F HA 0.388 4.915 4.527 -0.001 0.000 0.370 313 F C 0.446 175.677 175.800 -0.949 0.000 1.090 313 F CA -0.653 56.423 58.000 -1.540 0.000 1.133 313 F CB 0.884 38.167 39.000 -2.862 0.000 1.360 313 F HN 0.411 nan 8.300 nan 0.000 0.489 314 D N 2.927 123.193 120.400 -0.224 0.000 2.443 314 D HA 0.082 4.722 4.640 -0.001 0.000 0.221 314 D C 0.605 177.057 176.300 0.254 0.000 1.097 314 D CA -0.167 53.885 54.000 0.086 0.000 0.865 314 D CB 0.525 41.437 40.800 0.187 0.000 1.034 314 D HN 0.420 nan 8.370 nan 0.000 0.511 315 Y N 1.750 122.157 120.300 0.178 0.000 2.181 315 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 315 Y C 2.107 177.910 175.900 -0.162 0.000 1.146 315 Y CA 0.872 58.920 58.100 -0.087 0.000 1.164 315 Y CB 0.113 38.382 38.460 -0.317 0.000 0.982 315 Y HN 0.391 nan 8.280 nan 0.000 0.515 316 D N -0.287 120.197 120.400 0.139 0.000 2.221 316 D HA -0.151 4.489 4.640 -0.001 0.000 0.204 316 D C 0.909 177.306 176.300 0.162 0.000 0.982 316 D CA 1.164 55.233 54.000 0.114 0.000 0.857 316 D CB -0.209 40.662 40.800 0.119 0.000 0.934 316 D HN 0.454 nan 8.370 nan 0.000 0.475 317 N N -0.122 118.678 118.700 0.167 0.000 2.187 317 N HA -0.034 4.705 4.740 -0.001 0.000 0.212 317 N C -0.396 175.324 175.510 0.351 0.000 1.152 317 N CA -0.107 53.083 53.050 0.235 0.000 0.872 317 N CB 0.368 38.912 38.487 0.095 0.000 1.025 317 N HN 0.305 nan 8.380 nan 0.000 0.514 318 H N 0.453 119.736 119.070 0.355 0.000 2.557 318 H HA -0.148 4.407 4.556 -0.001 0.000 0.319 318 H C -0.036 175.440 175.328 0.247 0.000 1.102 318 H CA 1.035 57.291 56.048 0.346 0.000 1.126 318 H CB -1.713 28.122 29.762 0.122 0.000 1.498 318 H HN 0.371 nan 8.280 nan 0.000 0.411 319 S N -1.769 114.168 115.700 0.394 0.000 2.638 319 S HA 0.714 5.183 4.470 -0.001 0.000 0.274 319 S C -0.450 174.298 174.600 0.245 0.000 1.157 319 S CA -0.849 57.534 58.200 0.304 0.000 0.826 319 S CB 3.329 66.700 63.200 0.286 0.000 1.139 319 S HN 0.056 nan 8.310 nan 0.000 0.474 320 V N 1.005 120.947 119.914 0.046 0.000 2.540 320 V HA 0.776 4.895 4.120 -0.001 0.000 0.302 320 V C 0.722 176.547 176.094 -0.449 0.000 1.035 320 V CA -0.083 62.027 62.300 -0.317 0.000 0.873 320 V CB 1.511 33.099 31.823 -0.391 0.000 0.992 320 V HN 1.214 nan 8.190 nan 0.000 0.428 321 G N 4.533 112.873 108.800 -0.767 0.000 2.371 321 G HA2 0.763 4.723 3.960 -0.001 0.000 0.326 321 G HA3 0.763 4.723 3.960 -0.001 0.000 0.326 321 G C -0.926 173.551 174.900 -0.706 0.000 1.127 321 G CA -0.474 44.029 45.100 -0.995 0.000 0.885 321 G HN 0.594 nan 8.290 nan 0.000 0.477 322 I N 0.963 121.227 120.570 -0.510 0.000 2.533 322 I HA 0.619 4.789 4.170 -0.001 0.000 0.290 322 I C -0.044 175.990 176.117 -0.139 0.000 1.056 322 I CA -0.827 60.240 61.300 -0.389 0.000 1.057 322 I CB 2.223 39.842 38.000 -0.635 0.000 1.240 322 I HN 0.624 nan 8.210 nan 0.000 0.423 323 A N 5.443 128.261 122.820 -0.003 0.000 2.515 323 A HA 0.694 5.014 4.320 -0.001 0.000 0.298 323 A C -1.275 176.519 177.584 0.351 0.000 1.059 323 A CA -0.599 51.539 52.037 0.169 0.000 0.698 323 A CB 1.711 20.688 19.000 -0.039 0.000 1.289 323 A HN 0.584 nan 8.150 nan 0.000 0.404 324 L N 1.932 123.356 121.223 0.336 0.000 2.513 324 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 324 L C 0.771 177.748 176.870 0.179 0.000 1.187 324 L CA 0.686 55.605 54.840 0.130 0.000 0.895 324 L CB 0.447 42.561 42.059 0.091 0.000 1.147 324 L HN 0.915 nan 8.230 nan 0.000 0.483 325 A N 5.735 128.620 122.820 0.108 0.000 2.363 325 A HA 0.329 4.649 4.320 -0.001 0.000 0.270 325 A C 0.100 177.811 177.584 0.212 0.000 1.121 325 A CA -0.676 51.516 52.037 0.259 0.000 0.800 325 A CB 0.126 19.291 19.000 0.274 0.000 1.052 325 A HN 0.643 nan 8.150 nan 0.000 0.493 326 K N 1.982 122.519 120.400 0.228 0.000 2.447 326 K HA -0.001 4.319 4.320 -0.001 0.000 0.281 326 K C 0.655 177.366 176.600 0.185 0.000 1.031 326 K CA 0.226 56.583 56.287 0.118 0.000 1.019 326 K CB 0.734 33.223 32.500 -0.019 0.000 0.918 326 K HN 0.687 nan 8.250 nan 0.000 0.476 327 K N 1.526 121.997 120.400 0.118 0.000 2.360 327 K HA -0.077 4.242 4.320 -0.001 0.000 0.201 327 K C 0.258 176.934 176.600 0.127 0.000 1.046 327 K CA 0.920 57.294 56.287 0.144 0.000 0.945 327 K CB 0.091 32.655 32.500 0.107 0.000 0.750 327 K HN 0.470 nan 8.250 nan 0.000 0.464 328 N N -0.629 118.094 118.700 0.038 0.000 2.636 328 N HA 0.208 4.948 4.740 -0.001 0.000 0.261 328 N C -1.177 174.292 175.510 -0.068 0.000 1.195 328 N CA -0.493 52.539 53.050 -0.030 0.000 0.902 328 N CB 1.488 40.006 38.487 0.051 0.000 1.627 328 N HN -0.149 nan 8.380 nan 0.000 0.491 329 L N 0.000 121.172 121.223 -0.085 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 329 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502