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 2nrj_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSEIEQTNNG DTALSANEAR XKETLQKAGL FAKSXNAYSY XLIKNPDVNF DATA SEQUENCE EGITINGYVD LPGRIVQDQK NARAHAVTWD TKVKKQLLDT LNGIVEYDTT DATA SEQUENCE FDNYYETXVE AINTGDGETL KEGITDLRGE IQQNQKYAQQ LIEELTKLRD DATA SEQUENCE SIGHDVRAFG SNKELLQSIL KNQGADVDAD QKRLEEVLGS VNYYKQLEXX DATA SEQUENCE GFNVXKGAIL GLPIIGGIIV GVARDNLGKL EPLLAELRQT VDYKVTLNRV DATA SEQUENCE VGVAYSNINE XHKALDDAIN ALTYXSTQWH DLDSQYSGVL GHIENAAQKA DATA SEQUENCE DQNKFKFLKP NLNAAKDSWK TLRTDAVTLK EGIKELKVET 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.750 176.870 -0.201 0.000 1.165 2 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 2 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 3 S N 2.321 117.911 115.700 -0.184 0.000 2.589 3 S HA 0.306 4.776 4.470 -0.001 0.000 0.265 3 S C 0.911 175.399 174.600 -0.187 0.000 1.342 3 S CA -0.153 57.956 58.200 -0.150 0.000 1.005 3 S CB 0.875 64.010 63.200 -0.108 0.000 0.909 3 S HN 0.638 nan 8.310 nan 0.000 0.555 4 E N 0.574 120.697 120.200 -0.128 0.000 2.110 4 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 4 E C 1.997 178.526 176.600 -0.118 0.000 0.988 4 E CA 0.883 57.215 56.400 -0.114 0.000 0.804 4 E CB -0.396 29.263 29.700 -0.068 0.000 0.745 4 E HN 0.643 nan 8.360 nan 0.000 0.458 5 I N 1.294 121.803 120.570 -0.101 0.000 2.252 5 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 5 I C 1.972 178.016 176.117 -0.121 0.000 1.102 5 I CA 1.101 62.355 61.300 -0.078 0.000 1.385 5 I CB -0.948 37.025 38.000 -0.046 0.000 1.064 5 I HN 0.156 nan 8.210 nan 0.000 0.414 6 E N 0.323 120.392 120.200 -0.219 0.000 2.338 6 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 6 E C 1.798 178.042 176.600 -0.593 0.000 1.007 6 E CA 0.518 56.662 56.400 -0.426 0.000 0.849 6 E CB -0.048 29.301 29.700 -0.586 0.000 0.774 6 E HN 0.590 nan 8.360 nan 0.000 0.506 7 Q N 0.473 120.009 119.800 -0.440 0.000 2.425 7 Q HA -0.008 4.332 4.340 -0.001 0.000 0.204 7 Q C 0.389 176.353 176.000 -0.059 0.000 0.933 7 Q CA 0.441 55.998 55.803 -0.409 0.000 0.939 7 Q CB 0.419 28.959 28.738 -0.330 0.000 1.044 7 Q HN 0.157 nan 8.270 nan 0.000 0.513 8 T N -0.804 113.730 114.554 -0.033 0.000 2.794 8 T HA 0.089 4.439 4.350 -0.001 0.000 0.296 8 T C 0.268 175.032 174.700 0.107 0.000 0.949 8 T CA -0.790 61.337 62.100 0.045 0.000 1.101 8 T CB 0.810 69.693 68.868 0.025 0.000 0.905 8 T HN -0.052 nan 8.240 nan 0.000 0.516 9 N N 4.328 123.108 118.700 0.134 0.000 2.598 9 N HA -0.056 4.684 4.740 -0.001 0.000 0.300 9 N C -0.173 175.404 175.510 0.111 0.000 1.224 9 N CA 0.122 53.263 53.050 0.151 0.000 1.125 9 N CB -0.781 37.782 38.487 0.127 0.000 1.468 9 N HN 0.709 nan 8.380 nan 0.000 0.504 10 N N 0.775 119.547 118.700 0.120 0.000 2.476 10 N HA 0.201 4.941 4.740 -0.001 0.000 0.275 10 N C 1.218 176.780 175.510 0.088 0.000 1.190 10 N CA -0.093 53.013 53.050 0.092 0.000 0.977 10 N CB 1.023 39.564 38.487 0.090 0.000 1.200 10 N HN 0.455 nan 8.380 nan 0.000 0.515 11 G N 0.409 109.249 108.800 0.066 0.000 2.448 11 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 11 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 11 G C 0.654 175.595 174.900 0.068 0.000 1.127 11 G CA 1.005 46.141 45.100 0.059 0.000 0.766 11 G HN 0.798 nan 8.290 nan 0.000 0.552 12 D N -0.304 120.140 120.400 0.073 0.000 2.349 12 D HA 0.009 4.649 4.640 -0.001 0.000 0.224 12 D C 1.705 178.045 176.300 0.066 0.000 1.029 12 D CA 1.120 55.161 54.000 0.069 0.000 0.879 12 D CB -0.256 40.581 40.800 0.062 0.000 0.906 12 D HN 0.373 nan 8.370 nan 0.000 0.528 13 T N -4.075 110.528 114.554 0.081 0.000 3.209 13 T HA 0.539 4.889 4.350 -0.001 0.000 0.295 13 T C 0.615 175.360 174.700 0.074 0.000 0.977 13 T CA -0.386 61.752 62.100 0.062 0.000 0.922 13 T CB -0.162 68.753 68.868 0.079 0.000 1.152 13 T HN 0.197 nan 8.240 nan 0.000 0.527 14 A N 1.427 124.301 122.820 0.091 0.000 2.511 14 A HA 0.601 4.921 4.320 -0.001 0.000 0.242 14 A C 1.202 178.854 177.584 0.115 0.000 1.069 14 A CA -0.338 51.754 52.037 0.092 0.000 0.763 14 A CB -0.076 18.970 19.000 0.077 0.000 1.001 14 A HN 0.568 nan 8.150 nan 0.000 0.498 15 L N 1.839 123.126 121.223 0.107 0.000 2.554 15 L HA 0.019 4.359 4.340 -0.001 0.000 0.226 15 L C 0.868 178.024 176.870 0.477 0.000 1.137 15 L CA 0.221 55.175 54.840 0.190 0.000 0.863 15 L CB -0.176 42.005 42.059 0.204 0.000 0.985 15 L HN 0.617 nan 8.230 nan 0.000 0.451 16 S N -0.101 115.713 115.700 0.191 0.000 2.616 16 S HA 0.631 5.100 4.470 -0.001 0.000 0.277 16 S C 0.319 174.835 174.600 -0.140 0.000 1.234 16 S CA -0.693 57.453 58.200 -0.091 0.000 1.028 16 S CB 1.921 65.011 63.200 -0.183 0.000 0.988 16 S HN 0.222 nan 8.310 nan 0.000 0.522 17 A N 1.762 124.253 122.820 -0.549 0.000 2.240 17 A HA 0.469 4.789 4.320 -0.001 0.000 0.292 17 A C 0.335 177.728 177.584 -0.319 0.000 1.121 17 A CA -0.617 51.150 52.037 -0.449 0.000 0.851 17 A CB 0.077 18.574 19.000 -0.839 0.000 1.167 17 A HN 0.723 nan 8.150 nan 0.000 0.503 18 N N 0.274 118.865 118.700 -0.182 0.000 2.555 18 N HA 0.005 4.745 4.740 -0.001 0.000 0.244 18 N C 0.745 176.159 175.510 -0.160 0.000 1.114 18 N CA 0.201 53.185 53.050 -0.111 0.000 0.963 18 N CB 0.525 39.014 38.487 0.004 0.000 1.276 18 N HN 0.754 nan 8.380 nan 0.000 0.510 19 E N 3.002 123.075 120.200 -0.210 0.000 2.048 19 E HA -0.283 4.067 4.350 -0.001 0.000 0.202 19 E C 1.465 177.980 176.600 -0.142 0.000 1.021 19 E CA 1.874 58.153 56.400 -0.202 0.000 0.825 19 E CB 0.065 29.653 29.700 -0.188 0.000 0.756 19 E HN 0.722 nan 8.360 nan 0.000 0.454 20 A N 1.595 124.338 122.820 -0.128 0.000 1.892 20 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 20 A C 1.509 179.004 177.584 -0.147 0.000 1.188 20 A CA 1.112 53.076 52.037 -0.122 0.000 0.631 20 A CB -0.437 18.495 19.000 -0.113 0.000 0.822 20 A HN 0.123 nan 8.150 nan 0.000 0.447 24 E N 0.687 120.847 120.200 -0.068 0.000 2.077 24 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 24 E C 1.145 177.733 176.600 -0.021 0.000 0.989 24 E CA 1.948 58.303 56.400 -0.075 0.000 0.800 24 E CB 0.081 29.713 29.700 -0.113 0.000 0.746 24 E HN 0.300 nan 8.360 nan 0.000 0.452 25 T N 1.778 116.334 114.554 0.002 0.000 2.708 25 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 25 T C 2.019 176.788 174.700 0.116 0.000 1.037 25 T CA 0.884 63.021 62.100 0.061 0.000 1.146 25 T CB -0.232 68.702 68.868 0.110 0.000 0.865 25 T HN 0.082 nan 8.240 nan 0.000 0.435 26 L N 0.721 122.036 121.223 0.154 0.000 1.994 26 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 26 L C 2.978 180.036 176.870 0.315 0.000 1.071 26 L CA 1.502 56.492 54.840 0.251 0.000 0.745 26 L CB -0.739 41.523 42.059 0.340 0.000 0.892 26 L HN 0.300 nan 8.230 nan 0.000 0.431 27 Q N 0.275 120.211 119.800 0.226 0.000 2.077 27 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 27 Q C 2.251 178.338 176.000 0.144 0.000 0.989 27 Q CA 1.916 57.787 55.803 0.114 0.000 0.853 27 Q CB -0.172 28.487 28.738 -0.132 0.000 0.907 27 Q HN 0.445 nan 8.270 nan 0.000 0.418 28 K N 0.380 120.848 120.400 0.114 0.000 2.057 28 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 28 K C 2.086 178.808 176.600 0.202 0.000 1.049 28 K CA 1.187 57.551 56.287 0.128 0.000 0.931 28 K CB -0.250 32.294 32.500 0.074 0.000 0.714 28 K HN 0.185 nan 8.250 nan 0.000 0.440 29 A N 1.007 123.951 122.820 0.206 0.000 1.978 29 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 29 A C 2.354 180.141 177.584 0.340 0.000 1.170 29 A CA 2.032 54.239 52.037 0.284 0.000 0.636 29 A CB -1.145 17.998 19.000 0.239 0.000 0.810 29 A HN 0.449 nan 8.150 nan 0.000 0.448 30 G N -0.539 108.422 108.800 0.268 0.000 2.396 30 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.214 30 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.214 30 G C 1.541 176.536 174.900 0.160 0.000 1.166 30 G CA 0.787 46.014 45.100 0.212 0.000 0.793 30 G HN 0.415 nan 8.290 nan 0.000 0.533 31 L N -0.474 120.860 121.223 0.186 0.000 2.046 31 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 31 L C 2.554 179.562 176.870 0.231 0.000 1.077 31 L CA 1.149 56.095 54.840 0.176 0.000 0.747 31 L CB -0.480 41.703 42.059 0.207 0.000 0.896 31 L HN 0.254 nan 8.230 nan 0.000 0.432 32 F N 1.139 121.158 119.950 0.115 0.000 2.043 32 F HA -0.301 4.226 4.527 0.000 0.000 0.297 32 F C 2.450 178.222 175.800 -0.048 0.000 1.121 32 F CA 1.495 59.531 58.000 0.059 0.000 1.199 32 F CB -0.619 38.406 39.000 0.042 0.000 0.968 32 F HN 0.001 nan 8.300 nan 0.000 0.478 33 A N 0.313 123.026 122.820 -0.178 0.000 1.883 33 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 33 A C 2.367 179.833 177.584 -0.197 0.000 1.186 33 A CA 2.074 53.979 52.037 -0.220 0.000 0.624 33 A CB -1.046 18.055 19.000 0.169 0.000 0.822 33 A HN 0.541 nan 8.150 nan 0.000 0.444 34 K N 0.029 120.350 120.400 -0.131 0.000 2.063 34 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 34 K C 0.989 177.467 176.600 -0.204 0.000 1.048 34 K CA 1.186 57.361 56.287 -0.186 0.000 0.928 34 K CB -0.182 32.113 32.500 -0.342 0.000 0.713 34 K HN 0.471 nan 8.250 nan 0.000 0.442 38 A N 0.136 122.845 122.820 -0.186 0.000 1.897 38 A HA 0.039 4.359 4.320 -0.001 0.000 0.215 38 A C 1.412 179.045 177.584 0.082 0.000 1.181 38 A CA 1.454 53.436 52.037 -0.092 0.000 0.620 38 A CB -0.914 17.982 19.000 -0.173 0.000 0.821 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 Y N 0.028 120.357 120.300 0.049 0.000 2.242 39 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 39 Y C 3.059 179.006 175.900 0.078 0.000 1.137 39 Y CA 0.608 58.732 58.100 0.040 0.000 1.181 39 Y CB -1.209 37.223 38.460 -0.046 0.000 0.989 39 Y HN 0.332 nan 8.280 nan 0.000 0.527 40 S N -0.816 115.015 115.700 0.218 0.000 2.368 40 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 40 S C 1.061 175.788 174.600 0.211 0.000 1.029 40 S CA 0.202 58.535 58.200 0.222 0.000 0.988 40 S CB -0.748 62.629 63.200 0.294 0.000 0.838 40 S HN 0.387 nan 8.310 nan 0.000 0.462 44 I N 0.690 121.256 120.570 -0.007 0.000 2.876 44 I HA -0.156 4.014 4.170 -0.001 0.000 0.264 44 I C 2.101 178.159 176.117 -0.097 0.000 1.204 44 I CA 1.164 62.443 61.300 -0.035 0.000 1.485 44 I CB 0.359 38.348 38.000 -0.019 0.000 1.103 44 I HN 0.168 nan 8.210 nan 0.000 0.446 45 K N 0.887 121.173 120.400 -0.191 0.000 2.242 45 K HA 0.093 4.413 4.320 -0.001 0.000 0.200 45 K C 0.705 177.228 176.600 -0.127 0.000 1.050 45 K CA 0.247 56.388 56.287 -0.244 0.000 0.981 45 K CB 0.036 32.198 32.500 -0.562 0.000 0.795 45 K HN 0.186 nan 8.250 nan 0.000 0.477 46 N N 1.932 120.586 118.700 -0.076 0.000 2.453 46 N HA 0.063 4.803 4.740 -0.001 0.000 0.253 46 N C -2.492 173.014 175.510 -0.007 0.000 1.252 46 N CA -0.944 52.094 53.050 -0.020 0.000 0.917 46 N CB 0.332 38.831 38.487 0.019 0.000 1.117 46 N HN -0.001 nan 8.380 nan 0.000 0.442 47 P HA -0.009 nan 4.420 nan 0.000 0.266 47 P C -0.814 176.494 177.300 0.014 0.000 1.193 47 P CA 0.233 63.336 63.100 0.005 0.000 0.770 47 P CB 0.409 32.112 31.700 0.004 0.000 0.836 48 D N 1.445 121.853 120.400 0.013 0.000 2.383 48 D HA 0.032 4.672 4.640 -0.001 0.000 0.252 48 D C 0.317 176.635 176.300 0.030 0.000 1.166 48 D CA -0.069 53.946 54.000 0.024 0.000 0.879 48 D CB 0.583 41.397 40.800 0.022 0.000 1.164 48 D HN 0.045 nan 8.370 nan 0.000 0.462 49 V N 3.421 123.365 119.914 0.050 0.000 2.694 49 V HA -0.061 4.059 4.120 -0.001 0.000 0.306 49 V C 0.044 176.171 176.094 0.055 0.000 1.054 49 V CA 0.398 62.719 62.300 0.036 0.000 1.161 49 V CB 0.622 32.523 31.823 0.130 0.000 0.916 49 V HN 0.491 nan 8.190 nan 0.000 0.490 50 N N 5.535 124.195 118.700 -0.067 0.000 2.461 50 N HA 0.381 5.120 4.740 -0.001 0.000 0.284 50 N C -0.837 174.617 175.510 -0.094 0.000 1.049 50 N CA -0.484 52.572 53.050 0.010 0.000 0.889 50 N CB 1.234 39.723 38.487 0.003 0.000 1.365 50 N HN 0.489 nan 8.380 nan 0.000 0.499 51 F N 1.646 121.622 119.950 0.043 0.000 2.837 51 F HA 0.342 4.872 4.527 0.005 0.000 0.298 51 F C 1.644 177.471 175.800 0.044 0.000 1.161 51 F CA -0.358 57.675 58.000 0.056 0.000 1.353 51 F CB 0.427 39.458 39.000 0.052 0.000 0.951 51 F HN 0.507 nan 8.300 nan 0.000 0.508 52 E N 0.790 121.076 120.200 0.143 0.000 2.012 52 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 52 E C 2.272 178.909 176.600 0.062 0.000 1.007 52 E CA 1.560 58.011 56.400 0.085 0.000 0.816 52 E CB -0.260 29.463 29.700 0.037 0.000 0.762 52 E HN 0.418 nan 8.360 nan 0.000 0.451 53 G N -0.618 108.194 108.800 0.020 0.000 3.605 53 G HA2 0.242 4.202 3.960 -0.001 0.000 0.277 53 G HA3 0.242 4.202 3.960 -0.001 0.000 0.277 53 G C -0.211 174.712 174.900 0.038 0.000 1.093 53 G CA -0.339 44.746 45.100 -0.024 0.000 0.821 53 G HN -0.049 nan 8.290 nan 0.000 0.532 54 I N 1.134 121.802 120.570 0.163 0.000 2.396 54 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 54 I C 0.403 176.663 176.117 0.239 0.000 0.999 54 I CA -0.115 61.357 61.300 0.287 0.000 1.310 54 I CB 1.796 39.961 38.000 0.276 0.000 1.404 54 I HN -0.211 nan 8.210 nan 0.000 0.496 55 T N 6.641 121.332 114.554 0.229 0.000 2.780 55 T HA 0.344 4.694 4.350 -0.001 0.000 0.294 55 T C 0.962 175.767 174.700 0.176 0.000 0.949 55 T CA -0.083 62.118 62.100 0.168 0.000 1.074 55 T CB 0.718 69.671 68.868 0.142 0.000 0.910 55 T HN 0.282 nan 8.240 nan 0.000 0.501 56 I N 2.871 123.542 120.570 0.168 0.000 3.974 56 I HA 0.146 4.316 4.170 -0.001 0.000 0.334 56 I C 0.458 176.709 176.117 0.224 0.000 1.437 56 I CA -0.118 61.300 61.300 0.197 0.000 1.113 56 I CB -0.858 37.249 38.000 0.179 0.000 1.063 56 I HN 0.636 nan 8.210 nan 0.000 0.400 57 N N 2.545 121.336 118.700 0.151 0.000 2.707 57 N HA -0.235 4.504 4.740 -0.001 0.000 0.253 57 N C 1.336 176.839 175.510 -0.012 0.000 0.998 57 N CA 1.137 54.249 53.050 0.105 0.000 0.751 57 N CB -1.368 37.216 38.487 0.161 0.000 0.920 57 N HN 0.681 nan 8.380 nan 0.000 0.539 58 G N -1.863 106.911 108.800 -0.043 0.000 2.199 58 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.254 58 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.254 58 G C 0.035 174.788 174.900 -0.245 0.000 0.982 58 G CA 0.295 45.291 45.100 -0.173 0.000 0.632 58 G HN 0.464 nan 8.290 nan 0.000 0.529 59 Y N 1.632 121.931 120.300 -0.002 0.000 2.903 59 Y HA 0.357 4.906 4.550 -0.002 0.000 0.387 59 Y C 2.133 178.012 175.900 -0.036 0.000 1.189 59 Y CA 0.039 58.130 58.100 -0.016 0.000 1.856 59 Y CB -0.035 38.419 38.460 -0.010 0.000 1.917 59 Y HN 0.368 nan 8.280 nan 0.000 0.448 60 V N -2.159 117.780 119.914 0.041 0.000 2.794 60 V HA -0.280 3.840 4.120 -0.001 0.000 0.260 60 V C 1.616 177.697 176.094 -0.022 0.000 1.103 60 V CA 2.177 64.480 62.300 0.005 0.000 1.125 60 V CB -0.161 31.654 31.823 -0.013 0.000 0.702 60 V HN 0.588 nan 8.190 nan 0.000 0.494 61 D N -0.153 120.246 120.400 -0.002 0.000 2.305 61 D HA -0.084 4.556 4.640 -0.001 0.000 0.206 61 D C 1.969 178.225 176.300 -0.074 0.000 0.974 61 D CA 0.687 54.668 54.000 -0.030 0.000 0.871 61 D CB -0.046 40.752 40.800 -0.003 0.000 0.947 61 D HN 0.470 nan 8.370 nan 0.000 0.516 62 L N 1.594 122.778 121.223 -0.064 0.000 2.013 62 L HA -0.061 4.279 4.340 -0.001 0.000 0.212 62 L C -0.752 175.908 176.870 -0.349 0.000 1.073 62 L CA 2.063 56.822 54.840 -0.136 0.000 0.753 62 L CB -1.442 40.569 42.059 -0.081 0.000 0.890 62 L HN -0.038 nan 8.230 nan 0.000 0.432 63 P HA -0.128 nan 4.420 nan 0.000 0.215 63 P C 1.640 178.631 177.300 -0.514 0.000 1.157 63 P CA 1.879 64.320 63.100 -1.098 0.000 0.874 63 P CB -0.405 30.789 31.700 -0.843 0.000 0.790 64 G N -0.224 108.410 108.800 -0.275 0.000 2.440 64 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 64 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 64 G C 1.636 176.459 174.900 -0.129 0.000 1.154 64 G CA 0.682 45.691 45.100 -0.150 0.000 0.767 64 G HN 0.216 nan 8.290 nan 0.000 0.552 65 R N -0.264 120.157 120.500 -0.131 0.000 2.070 65 R HA -0.011 4.329 4.340 -0.001 0.000 0.233 65 R C 2.580 178.814 176.300 -0.110 0.000 1.137 65 R CA 1.258 57.301 56.100 -0.095 0.000 0.945 65 R CB -0.391 29.871 30.300 -0.063 0.000 0.845 65 R HN 0.264 nan 8.270 nan 0.000 0.430 66 I N 0.631 121.139 120.570 -0.104 0.000 2.163 66 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 66 I C 2.418 178.494 176.117 -0.069 0.000 1.085 66 I CA 1.399 62.675 61.300 -0.041 0.000 1.347 66 I CB -0.965 37.147 38.000 0.187 0.000 1.044 66 I HN 0.012 nan 8.210 nan 0.000 0.408 67 V N 0.678 120.580 119.914 -0.020 0.000 2.332 67 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 67 V C 2.599 178.650 176.094 -0.071 0.000 1.055 67 V CA 1.938 64.240 62.300 0.002 0.000 1.038 67 V CB -0.755 31.080 31.823 0.021 0.000 0.651 67 V HN 0.389 nan 8.190 nan 0.000 0.450 68 Q N 0.065 119.807 119.800 -0.098 0.000 2.119 68 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 68 Q C 1.829 177.727 176.000 -0.171 0.000 0.972 68 Q CA 1.716 57.456 55.803 -0.106 0.000 0.847 68 Q CB -0.404 28.284 28.738 -0.084 0.000 0.903 68 Q HN 0.633 nan 8.270 nan 0.000 0.433 69 D N -0.080 120.149 120.400 -0.285 0.000 2.104 69 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 69 D C 1.662 177.654 176.300 -0.513 0.000 0.994 69 D CA 1.462 55.135 54.000 -0.545 0.000 0.830 69 D CB -0.220 39.870 40.800 -1.183 0.000 0.959 69 D HN 0.492 nan 8.370 nan 0.000 0.452 70 Q N 0.753 120.319 119.800 -0.390 0.000 2.084 70 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 70 Q C 1.881 177.826 176.000 -0.093 0.000 0.978 70 Q CA 1.339 57.038 55.803 -0.173 0.000 0.844 70 Q CB 0.141 28.844 28.738 -0.059 0.000 0.898 70 Q HN 0.151 nan 8.270 nan 0.000 0.426 71 K N -0.008 120.335 120.400 -0.096 0.000 2.097 71 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 71 K C 1.856 178.397 176.600 -0.098 0.000 1.049 71 K CA 1.234 57.477 56.287 -0.073 0.000 0.933 71 K CB -0.014 32.447 32.500 -0.065 0.000 0.717 71 K HN 0.248 nan 8.250 nan 0.000 0.442 72 N N 1.053 119.682 118.700 -0.119 0.000 2.142 72 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 72 N C 1.738 177.165 175.510 -0.140 0.000 1.023 72 N CA 1.379 54.334 53.050 -0.158 0.000 0.852 72 N CB -0.392 38.053 38.487 -0.071 0.000 0.998 72 N HN 0.168 nan 8.380 nan 0.000 0.424 73 A N 1.473 124.302 122.820 0.014 0.000 1.877 73 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 73 A C 2.280 179.926 177.584 0.104 0.000 1.186 73 A CA 1.327 53.453 52.037 0.147 0.000 0.620 73 A CB -0.493 18.599 19.000 0.154 0.000 0.822 73 A HN 0.219 nan 8.150 nan 0.000 0.443 74 R N -0.655 119.866 120.500 0.036 0.000 2.081 74 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 74 R C 2.473 178.787 176.300 0.022 0.000 1.131 74 R CA 1.257 57.380 56.100 0.037 0.000 0.960 74 R CB -0.473 29.834 30.300 0.011 0.000 0.856 74 R HN 0.524 nan 8.270 nan 0.000 0.436 75 A N 0.660 123.445 122.820 -0.058 0.000 1.940 75 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 75 A C 1.687 179.248 177.584 -0.039 0.000 1.176 75 A CA 1.427 53.410 52.037 -0.090 0.000 0.631 75 A CB -0.599 18.286 19.000 -0.191 0.000 0.814 75 A HN 0.312 nan 8.150 nan 0.000 0.446 76 H N -0.432 118.683 119.070 0.074 0.000 2.389 76 H HA 0.028 4.584 4.556 -0.001 0.000 0.299 76 H C 2.539 177.954 175.328 0.146 0.000 1.081 76 H CA 1.273 57.382 56.048 0.101 0.000 1.345 76 H CB -0.600 29.214 29.762 0.088 0.000 1.393 76 H HN 0.523 nan 8.280 nan 0.000 0.520 77 A N 0.643 123.618 122.820 0.257 0.000 1.933 77 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 77 A C 2.795 180.531 177.584 0.254 0.000 1.175 77 A CA 1.409 53.602 52.037 0.260 0.000 0.628 77 A CB -0.729 18.390 19.000 0.198 0.000 0.814 77 A HN 0.217 nan 8.150 nan 0.000 0.444 78 V N -0.349 119.661 119.914 0.160 0.000 2.427 78 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 78 V C 2.705 178.858 176.094 0.098 0.000 1.051 78 V CA 2.364 64.725 62.300 0.102 0.000 1.048 78 V CB -1.161 30.694 31.823 0.053 0.000 0.666 78 V HN 0.598 nan 8.190 nan 0.000 0.456 79 T N -0.370 114.267 114.554 0.140 0.000 2.759 79 T HA -0.251 4.099 4.350 -0.001 0.000 0.269 79 T C 1.515 176.306 174.700 0.150 0.000 1.042 79 T CA 1.860 64.042 62.100 0.137 0.000 1.140 79 T CB -0.320 68.663 68.868 0.192 0.000 0.864 79 T HN 0.784 nan 8.240 nan 0.000 0.455 80 W N 2.305 123.648 121.300 0.072 0.000 2.378 80 W HA -0.138 4.522 4.660 -0.001 0.000 0.313 80 W C 1.341 177.878 176.519 0.029 0.000 1.197 80 W CA 1.139 58.515 57.345 0.053 0.000 1.304 80 W CB -0.390 29.096 29.460 0.042 0.000 1.148 80 W HN 0.188 nan 8.180 nan 0.000 0.494 81 D N 0.339 120.593 120.400 -0.243 0.000 2.123 81 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 81 D C 2.211 178.331 176.300 -0.299 0.000 0.992 81 D CA 3.099 56.898 54.000 -0.336 0.000 0.833 81 D CB -0.609 40.171 40.800 -0.033 0.000 0.954 81 D HN 0.328 nan 8.370 nan 0.000 0.455 82 T N -3.385 111.066 114.554 -0.172 0.000 3.014 82 T HA 0.189 4.539 4.350 -0.001 0.000 0.250 82 T C 1.518 176.143 174.700 -0.126 0.000 1.060 82 T CA 0.038 62.059 62.100 -0.132 0.000 1.040 82 T CB 0.722 69.552 68.868 -0.064 0.000 0.971 82 T HN -0.067 nan 8.240 nan 0.000 0.497 83 K N 0.582 120.907 120.400 -0.124 0.000 2.378 83 K HA 0.315 4.635 4.320 -0.001 0.000 0.222 83 K C 2.198 178.738 176.600 -0.100 0.000 1.178 83 K CA 0.702 56.941 56.287 -0.079 0.000 0.827 83 K CB -0.290 32.205 32.500 -0.008 0.000 1.412 83 K HN 0.121 nan 8.250 nan 0.000 0.443 84 V N 3.237 123.111 119.914 -0.065 0.000 2.287 84 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 84 V C 2.570 178.522 176.094 -0.236 0.000 1.053 84 V CA 1.943 64.242 62.300 -0.001 0.000 1.027 84 V CB -0.528 31.484 31.823 0.314 0.000 0.646 84 V HN 0.389 nan 8.190 nan 0.000 0.447 85 K N 0.392 120.314 120.400 -0.796 0.000 2.044 85 K HA -0.277 4.043 4.320 -0.001 0.000 0.210 85 K C 2.264 178.637 176.600 -0.379 0.000 1.049 85 K CA 1.994 57.703 56.287 -0.963 0.000 0.927 85 K CB -0.185 31.575 32.500 -1.234 0.000 0.713 85 K HN 0.431 nan 8.250 nan 0.000 0.443 86 K N 0.186 120.410 120.400 -0.293 0.000 2.032 86 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 86 K C 2.341 178.869 176.600 -0.121 0.000 1.048 86 K CA 1.859 58.041 56.287 -0.174 0.000 0.927 86 K CB -0.163 32.250 32.500 -0.145 0.000 0.712 86 K HN 0.155 nan 8.250 nan 0.000 0.441 87 Q N 1.385 121.130 119.800 -0.092 0.000 2.096 87 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 87 Q C 1.960 177.952 176.000 -0.015 0.000 0.982 87 Q CA 1.331 57.106 55.803 -0.047 0.000 0.850 87 Q CB -0.325 28.414 28.738 0.003 0.000 0.901 87 Q HN 0.255 nan 8.270 nan 0.000 0.422 88 L N -0.304 120.933 121.223 0.024 0.000 2.012 88 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 88 L C 1.987 178.884 176.870 0.044 0.000 1.073 88 L CA 1.784 56.681 54.840 0.094 0.000 0.748 88 L CB -0.670 41.508 42.059 0.198 0.000 0.891 88 L HN 0.402 nan 8.230 nan 0.000 0.431 89 L N -0.646 120.567 121.223 -0.017 0.000 2.083 89 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 89 L C 2.272 179.106 176.870 -0.061 0.000 1.083 89 L CA 1.311 56.130 54.840 -0.035 0.000 0.752 89 L CB -0.863 41.155 42.059 -0.068 0.000 0.899 89 L HN 0.309 nan 8.230 nan 0.000 0.433 90 D N -0.606 119.728 120.400 -0.110 0.000 2.117 90 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 90 D C 2.169 178.325 176.300 -0.240 0.000 0.987 90 D CA 1.583 55.458 54.000 -0.209 0.000 0.829 90 D CB -0.233 40.396 40.800 -0.285 0.000 0.961 90 D HN 0.244 nan 8.370 nan 0.000 0.460 91 T N 1.279 115.762 114.554 -0.118 0.000 2.746 91 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 91 T C 2.222 176.994 174.700 0.121 0.000 1.039 91 T CA 0.558 62.676 62.100 0.030 0.000 1.142 91 T CB -0.248 68.694 68.868 0.122 0.000 0.866 91 T HN 0.131 nan 8.240 nan 0.000 0.444 92 L N 1.156 122.434 121.223 0.091 0.000 2.083 92 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 92 L C 2.551 179.483 176.870 0.103 0.000 1.083 92 L CA 1.107 56.018 54.840 0.118 0.000 0.752 92 L CB -0.594 41.513 42.059 0.079 0.000 0.899 92 L HN 0.257 nan 8.230 nan 0.000 0.433 93 N N 0.471 119.191 118.700 0.034 0.000 2.381 93 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 93 N C 1.767 177.317 175.510 0.067 0.000 1.025 93 N CA 1.132 54.194 53.050 0.021 0.000 0.888 93 N CB -0.021 38.438 38.487 -0.045 0.000 0.965 93 N HN 0.227 nan 8.380 nan 0.000 0.438 94 G N 0.364 109.232 108.800 0.113 0.000 2.402 94 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.216 94 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.216 94 G C 1.530 176.579 174.900 0.247 0.000 1.162 94 G CA 0.556 45.805 45.100 0.248 0.000 0.777 94 G HN 0.350 nan 8.290 nan 0.000 0.539 95 I N 0.503 121.271 120.570 0.331 0.000 2.208 95 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 95 I C 2.777 179.090 176.117 0.327 0.000 1.097 95 I CA 0.609 62.178 61.300 0.448 0.000 1.363 95 I CB -0.294 37.961 38.000 0.425 0.000 1.051 95 I HN 0.030 nan 8.210 nan 0.000 0.413 96 V N 0.798 120.838 119.914 0.211 0.000 2.261 96 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 96 V C 2.348 178.503 176.094 0.102 0.000 1.047 96 V CA 1.985 64.370 62.300 0.142 0.000 1.015 96 V CB -0.729 31.144 31.823 0.084 0.000 0.642 96 V HN 0.439 nan 8.190 nan 0.000 0.446 97 E N -0.944 119.308 120.200 0.086 0.000 2.118 97 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 97 E C 2.111 178.703 176.600 -0.012 0.000 0.992 97 E CA 1.716 58.135 56.400 0.031 0.000 0.804 97 E CB -0.282 29.442 29.700 0.039 0.000 0.741 97 E HN 0.740 nan 8.360 nan 0.000 0.458 98 Y N 1.990 122.246 120.300 -0.074 0.000 2.145 98 Y HA -0.251 4.299 4.550 -0.001 0.000 0.286 98 Y C 2.011 177.800 175.900 -0.185 0.000 1.145 98 Y CA 2.067 60.054 58.100 -0.188 0.000 1.148 98 Y CB -0.226 38.089 38.460 -0.242 0.000 0.981 98 Y HN -0.003 nan 8.280 nan 0.000 0.507 99 D N -1.241 119.124 120.400 -0.057 0.000 2.117 99 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 99 D C 1.960 178.223 176.300 -0.061 0.000 0.987 99 D CA 2.090 56.075 54.000 -0.025 0.000 0.829 99 D CB -0.204 40.696 40.800 0.167 0.000 0.961 99 D HN 0.360 nan 8.370 nan 0.000 0.460 100 T N -0.995 113.519 114.554 -0.067 0.000 2.684 100 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 100 T C 1.905 176.503 174.700 -0.170 0.000 1.036 100 T CA 1.952 64.007 62.100 -0.075 0.000 1.148 100 T CB -0.680 68.154 68.868 -0.057 0.000 0.863 100 T HN 0.215 nan 8.240 nan 0.000 0.436 101 T N 1.500 115.870 114.554 -0.308 0.000 2.737 101 T HA -0.015 4.335 4.350 -0.001 0.000 0.265 101 T C 1.561 175.893 174.700 -0.614 0.000 1.038 101 T CA 0.929 62.709 62.100 -0.534 0.000 1.144 101 T CB -0.550 67.937 68.868 -0.635 0.000 0.866 101 T HN 0.330 nan 8.240 nan 0.000 0.434 102 F N 2.179 121.729 119.950 -0.666 0.000 2.095 102 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 102 F C 2.271 177.989 175.800 -0.137 0.000 1.104 102 F CA 1.562 59.302 58.000 -0.434 0.000 1.232 102 F CB -0.257 38.465 39.000 -0.464 0.000 0.987 102 F HN 0.059 nan 8.300 nan 0.000 0.475 103 D N 0.265 120.720 120.400 0.090 0.000 2.092 103 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 103 D C 1.885 178.228 176.300 0.072 0.000 0.994 103 D CA 1.534 55.597 54.000 0.105 0.000 0.828 103 D CB -0.490 40.348 40.800 0.064 0.000 0.963 103 D HN 0.239 nan 8.370 nan 0.000 0.450 104 N N -0.397 118.299 118.700 -0.007 0.000 2.149 104 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 104 N C 1.738 177.359 175.510 0.185 0.000 1.019 104 N CA 0.844 53.925 53.050 0.052 0.000 0.857 104 N CB -0.467 38.020 38.487 -0.000 0.000 0.997 104 N HN 0.383 nan 8.380 nan 0.000 0.426 105 Y N -0.237 119.994 120.300 -0.115 0.000 2.475 105 Y HA -0.014 4.536 4.550 -0.000 0.000 0.289 105 Y C 2.050 177.848 175.900 -0.170 0.000 1.121 105 Y CA -0.701 57.299 58.100 -0.168 0.000 1.257 105 Y CB -1.111 37.195 38.460 -0.257 0.000 1.026 105 Y HN 0.072 nan 8.280 nan 0.000 0.555 106 Y N 1.649 121.882 120.300 -0.111 0.000 2.002 106 Y HA -0.367 4.183 4.550 -0.000 0.000 0.268 106 Y C 2.260 178.121 175.900 -0.064 0.000 1.177 106 Y CA 2.338 60.363 58.100 -0.124 0.000 1.111 106 Y CB -0.486 37.962 38.460 -0.021 0.000 0.952 106 Y HN 0.180 nan 8.280 nan 0.000 0.491 107 E N -0.660 119.476 120.200 -0.106 0.000 2.058 107 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 107 E C 1.047 177.520 176.600 -0.212 0.000 0.997 107 E CA 1.362 57.643 56.400 -0.197 0.000 0.801 107 E CB -0.296 29.388 29.700 -0.027 0.000 0.746 107 E HN 0.400 nan 8.360 nan 0.000 0.450 111 E N 2.246 122.342 120.200 -0.174 0.000 2.077 111 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 111 E C 1.998 178.540 176.600 -0.097 0.000 0.989 111 E CA 2.281 58.613 56.400 -0.114 0.000 0.800 111 E CB -0.232 29.405 29.700 -0.105 0.000 0.746 111 E HN 0.642 nan 8.360 nan 0.000 0.452 112 A N 0.464 123.204 122.820 -0.133 0.000 1.902 112 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 112 A C 2.349 179.873 177.584 -0.101 0.000 1.181 112 A CA 1.479 53.434 52.037 -0.135 0.000 0.623 112 A CB -0.672 18.203 19.000 -0.209 0.000 0.818 112 A HN 0.370 nan 8.150 nan 0.000 0.443 113 I N 0.063 120.564 120.570 -0.115 0.000 2.179 113 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 113 I C 1.982 178.139 176.117 0.068 0.000 1.088 113 I CA 1.233 62.521 61.300 -0.020 0.000 1.357 113 I CB -0.438 37.520 38.000 -0.070 0.000 1.051 113 I HN 0.299 nan 8.210 nan 0.000 0.409 114 N N 0.357 119.058 118.700 0.003 0.000 2.289 114 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 114 N C 1.701 177.230 175.510 0.032 0.000 1.016 114 N CA 1.941 54.999 53.050 0.013 0.000 0.872 114 N CB -0.387 38.090 38.487 -0.017 0.000 0.973 114 N HN 0.481 nan 8.380 nan 0.000 0.433 115 T N -4.082 110.494 114.554 0.036 0.000 3.069 115 T HA 0.339 4.688 4.350 -0.001 0.000 0.252 115 T C 1.181 175.936 174.700 0.092 0.000 1.053 115 T CA 0.332 62.457 62.100 0.042 0.000 0.964 115 T CB 0.356 69.231 68.868 0.012 0.000 1.005 115 T HN 0.215 nan 8.240 nan 0.000 0.532 116 G N 2.011 110.930 108.800 0.198 0.000 2.198 116 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 116 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 116 G C -0.230 174.896 174.900 0.375 0.000 1.042 116 G CA 0.012 45.324 45.100 0.354 0.000 0.791 116 G HN 0.649 nan 8.290 nan 0.000 0.502 117 D N 0.368 120.873 120.400 0.175 0.000 2.517 117 D HA 0.464 5.103 4.640 -0.001 0.000 0.220 117 D C 1.713 177.944 176.300 -0.115 0.000 1.158 117 D CA 0.455 54.476 54.000 0.034 0.000 0.992 117 D CB -0.076 40.700 40.800 -0.042 0.000 1.058 117 D HN 0.211 nan 8.370 nan 0.000 0.516 118 G N 2.579 111.385 108.800 0.011 0.000 2.440 118 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 118 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 118 G C 1.381 176.192 174.900 -0.149 0.000 1.154 118 G CA 0.347 45.352 45.100 -0.159 0.000 0.767 118 G HN 0.386 nan 8.290 nan 0.000 0.552 119 E N 0.351 120.513 120.200 -0.064 0.000 2.085 119 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 119 E C 2.781 179.314 176.600 -0.112 0.000 0.994 119 E CA 1.456 57.817 56.400 -0.066 0.000 0.801 119 E CB -0.814 28.862 29.700 -0.040 0.000 0.743 119 E HN 0.339 nan 8.360 nan 0.000 0.453 120 T N 1.903 116.373 114.554 -0.140 0.000 2.746 120 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 120 T C 2.125 176.699 174.700 -0.211 0.000 1.039 120 T CA 0.804 62.799 62.100 -0.175 0.000 1.142 120 T CB -0.223 68.540 68.868 -0.176 0.000 0.866 120 T HN 0.087 nan 8.240 nan 0.000 0.444 121 L N 0.839 121.904 121.223 -0.262 0.000 2.012 121 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 121 L C 2.709 179.470 176.870 -0.181 0.000 1.073 121 L CA 1.590 56.259 54.840 -0.284 0.000 0.748 121 L CB -0.542 41.232 42.059 -0.476 0.000 0.891 121 L HN 0.256 nan 8.230 nan 0.000 0.431 122 K N 0.516 120.829 120.400 -0.145 0.000 2.057 122 K HA -0.257 4.063 4.320 -0.001 0.000 0.207 122 K C 2.034 178.605 176.600 -0.049 0.000 1.049 122 K CA 1.773 58.020 56.287 -0.067 0.000 0.931 122 K CB -0.042 32.435 32.500 -0.038 0.000 0.714 122 K HN 0.288 nan 8.250 nan 0.000 0.440 123 E N -0.418 119.733 120.200 -0.082 0.000 2.051 123 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 123 E C 1.951 178.502 176.600 -0.082 0.000 0.991 123 E CA 1.362 57.714 56.400 -0.080 0.000 0.799 123 E CB -0.319 29.310 29.700 -0.118 0.000 0.748 123 E HN 0.504 nan 8.360 nan 0.000 0.449 124 G N 1.719 110.430 108.800 -0.149 0.000 2.459 124 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 124 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 124 G C 1.544 176.503 174.900 0.098 0.000 1.183 124 G CA 1.002 46.022 45.100 -0.132 0.000 0.776 124 G HN 0.222 nan 8.290 nan 0.000 0.552 125 I N 1.388 122.004 120.570 0.075 0.000 2.208 125 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 125 I C 2.937 179.188 176.117 0.223 0.000 1.097 125 I CA 1.610 63.025 61.300 0.191 0.000 1.363 125 I CB -1.626 36.436 38.000 0.103 0.000 1.051 125 I HN 0.117 nan 8.210 nan 0.000 0.413 126 T N 0.683 115.310 114.554 0.121 0.000 2.720 126 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 126 T C 1.559 176.320 174.700 0.102 0.000 1.037 126 T CA 1.633 63.791 62.100 0.096 0.000 1.144 126 T CB -0.222 68.675 68.868 0.047 0.000 0.864 126 T HN 0.258 nan 8.240 nan 0.000 0.444 127 D N 0.887 121.361 120.400 0.123 0.000 2.117 127 D HA 0.001 4.640 4.640 -0.001 0.000 0.197 127 D C 2.118 178.500 176.300 0.136 0.000 0.987 127 D CA 0.738 54.825 54.000 0.145 0.000 0.829 127 D CB -0.373 40.589 40.800 0.270 0.000 0.961 127 D HN 0.303 nan 8.370 nan 0.000 0.460 128 L N 0.087 121.432 121.223 0.203 0.000 2.093 128 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 128 L C 2.583 179.518 176.870 0.108 0.000 1.085 128 L CA 0.835 55.789 54.840 0.189 0.000 0.755 128 L CB -0.223 42.062 42.059 0.376 0.000 0.904 128 L HN -0.052 nan 8.230 nan 0.000 0.435 129 R N 0.026 120.588 120.500 0.103 0.000 2.120 129 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 129 R C 2.235 178.504 176.300 -0.052 0.000 1.123 129 R CA 1.307 57.403 56.100 -0.006 0.000 0.975 129 R CB -0.399 29.954 30.300 0.089 0.000 0.866 129 R HN 0.433 nan 8.270 nan 0.000 0.446 130 G N 0.214 109.003 108.800 -0.018 0.000 2.422 130 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 130 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 130 G C 1.131 175.961 174.900 -0.117 0.000 1.140 130 G CA 0.296 45.361 45.100 -0.057 0.000 0.775 130 G HN 0.250 nan 8.290 nan 0.000 0.545 131 E N 0.439 120.585 120.200 -0.090 0.000 2.107 131 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 131 E C 2.572 178.966 176.600 -0.344 0.000 0.982 131 E CA 0.210 56.526 56.400 -0.140 0.000 0.809 131 E CB -0.139 29.570 29.700 0.015 0.000 0.756 131 E HN 0.496 nan 8.360 nan 0.000 0.459 132 I N 1.243 121.613 120.570 -0.332 0.000 2.179 132 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 132 I C 2.503 178.324 176.117 -0.494 0.000 1.088 132 I CA 1.244 62.231 61.300 -0.522 0.000 1.357 132 I CB -0.239 37.584 38.000 -0.294 0.000 1.051 132 I HN 0.079 nan 8.210 nan 0.000 0.409 133 Q N -0.065 119.549 119.800 -0.310 0.000 2.181 133 Q HA -0.305 4.034 4.340 -0.001 0.000 0.205 133 Q C 2.151 177.930 176.000 -0.369 0.000 0.980 133 Q CA 1.653 57.301 55.803 -0.259 0.000 0.862 133 Q CB -0.163 28.477 28.738 -0.162 0.000 0.905 133 Q HN 0.407 nan 8.270 nan 0.000 0.429 134 Q N 0.913 120.432 119.800 -0.468 0.000 2.079 134 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 134 Q C 1.517 176.881 176.000 -1.060 0.000 0.974 134 Q CA 1.486 56.910 55.803 -0.631 0.000 0.840 134 Q CB -0.104 28.296 28.738 -0.564 0.000 0.898 134 Q HN 0.302 nan 8.270 nan 0.000 0.430 135 N N -0.127 117.872 118.700 -1.168 0.000 2.289 135 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 135 N C 1.634 176.568 175.510 -0.960 0.000 1.016 135 N CA 1.183 53.389 53.050 -1.406 0.000 0.872 135 N CB -0.018 37.011 38.487 -2.430 0.000 0.973 135 N HN 0.479 nan 8.380 nan 0.000 0.433 136 Q N 0.895 120.307 119.800 -0.647 0.000 2.084 136 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 136 Q C 1.847 177.755 176.000 -0.154 0.000 0.978 136 Q CA 1.249 56.924 55.803 -0.214 0.000 0.844 136 Q CB 0.039 28.713 28.738 -0.107 0.000 0.898 136 Q HN 0.360 nan 8.270 nan 0.000 0.426 137 K N -0.222 120.032 120.400 -0.243 0.000 2.026 137 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 137 K C 2.014 178.628 176.600 0.023 0.000 1.048 137 K CA 1.307 57.525 56.287 -0.116 0.000 0.929 137 K CB -0.210 32.202 32.500 -0.147 0.000 0.713 137 K HN 0.185 nan 8.250 nan 0.000 0.439 138 Y N 1.027 121.261 120.300 -0.110 0.000 2.097 138 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 138 Y C 2.629 178.525 175.900 -0.008 0.000 1.152 138 Y CA 0.692 58.752 58.100 -0.066 0.000 1.136 138 Y CB -1.287 37.117 38.460 -0.094 0.000 0.975 138 Y HN 0.079 nan 8.280 nan 0.000 0.498 139 A N 0.029 122.960 122.820 0.184 0.000 1.902 139 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 139 A C 2.191 179.845 177.584 0.117 0.000 1.181 139 A CA 1.871 54.014 52.037 0.178 0.000 0.623 139 A CB -0.809 18.341 19.000 0.251 0.000 0.818 139 A HN 0.579 nan 8.150 nan 0.000 0.443 140 Q N -1.441 118.410 119.800 0.085 0.000 2.124 140 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 140 Q C 2.294 178.330 176.000 0.061 0.000 0.977 140 Q CA 1.608 57.447 55.803 0.059 0.000 0.850 140 Q CB -0.160 28.600 28.738 0.037 0.000 0.901 140 Q HN 0.724 nan 8.270 nan 0.000 0.429 141 Q N 0.794 120.638 119.800 0.074 0.000 2.119 141 Q HA -0.142 4.198 4.340 -0.001 0.000 0.201 141 Q C 1.803 177.846 176.000 0.072 0.000 0.972 141 Q CA 0.901 56.746 55.803 0.069 0.000 0.847 141 Q CB -0.198 28.587 28.738 0.078 0.000 0.903 141 Q HN 0.319 nan 8.270 nan 0.000 0.433 142 L N -0.177 121.097 121.223 0.086 0.000 1.994 142 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 142 L C 1.856 178.774 176.870 0.080 0.000 1.071 142 L CA 1.696 56.591 54.840 0.091 0.000 0.745 142 L CB -0.822 41.301 42.059 0.108 0.000 0.892 142 L HN 0.278 nan 8.230 nan 0.000 0.431 143 I N -0.082 120.527 120.570 0.065 0.000 2.264 143 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 143 I C 2.532 178.674 176.117 0.042 0.000 1.111 143 I CA 1.377 62.702 61.300 0.042 0.000 1.382 143 I CB -1.331 36.689 38.000 0.032 0.000 1.060 143 I HN 0.468 nan 8.210 nan 0.000 0.418 144 E N 0.322 120.551 120.200 0.048 0.000 2.072 144 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 144 E C 2.066 178.701 176.600 0.057 0.000 0.985 144 E CA 0.899 57.327 56.400 0.046 0.000 0.801 144 E CB 0.083 29.810 29.700 0.045 0.000 0.750 144 E HN 0.403 nan 8.360 nan 0.000 0.452 145 E N 0.557 120.799 120.200 0.070 0.000 2.106 145 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 145 E C 2.239 178.905 176.600 0.110 0.000 0.984 145 E CA 0.612 57.064 56.400 0.088 0.000 0.806 145 E CB -0.140 29.616 29.700 0.092 0.000 0.750 145 E HN 0.311 nan 8.360 nan 0.000 0.458 146 L N 0.638 121.926 121.223 0.108 0.000 2.056 146 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 146 L C 2.436 179.343 176.870 0.063 0.000 1.078 146 L CA 1.422 56.329 54.840 0.112 0.000 0.749 146 L CB -0.589 41.509 42.059 0.065 0.000 0.901 146 L HN 0.104 nan 8.230 nan 0.000 0.433 147 T N -0.876 113.702 114.554 0.040 0.000 2.821 147 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 147 T C 1.863 176.585 174.700 0.036 0.000 1.046 147 T CA 1.330 63.444 62.100 0.022 0.000 1.139 147 T CB -0.054 68.825 68.868 0.017 0.000 0.871 147 T HN 0.101 nan 8.240 nan 0.000 0.454 148 K N 1.276 121.709 120.400 0.055 0.000 2.026 148 K HA -0.016 4.304 4.320 -0.001 0.000 0.208 148 K C 2.066 178.709 176.600 0.072 0.000 1.048 148 K CA 1.025 57.352 56.287 0.066 0.000 0.929 148 K CB -0.787 31.757 32.500 0.074 0.000 0.713 148 K HN 0.189 nan 8.250 nan 0.000 0.439 149 L N 1.262 122.536 121.223 0.086 0.000 2.046 149 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 149 L C 2.369 179.249 176.870 0.017 0.000 1.077 149 L CA 1.749 56.639 54.840 0.084 0.000 0.747 149 L CB -0.677 41.469 42.059 0.146 0.000 0.896 149 L HN 0.264 nan 8.230 nan 0.000 0.432 150 R N -0.626 119.893 120.500 0.031 0.000 2.066 150 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 150 R C 1.887 178.213 176.300 0.044 0.000 1.131 150 R CA 1.770 57.892 56.100 0.036 0.000 0.955 150 R CB -0.351 29.932 30.300 -0.028 0.000 0.851 150 R HN 0.398 nan 8.270 nan 0.000 0.432 151 D N -0.065 120.335 120.400 0.001 0.000 2.104 151 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 151 D C 1.833 178.047 176.300 -0.143 0.000 0.994 151 D CA 1.562 55.523 54.000 -0.065 0.000 0.830 151 D CB -0.461 40.339 40.800 0.001 0.000 0.959 151 D HN 0.158 nan 8.370 nan 0.000 0.452 152 S N -0.165 115.525 115.700 -0.016 0.000 2.359 152 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 152 S C 2.167 176.716 174.600 -0.085 0.000 1.035 152 S CA 0.840 59.076 58.200 0.060 0.000 1.018 152 S CB -0.331 62.959 63.200 0.150 0.000 0.876 152 S HN 0.196 nan 8.310 nan 0.000 0.448 153 I N 1.220 121.601 120.570 -0.315 0.000 2.179 153 I HA -0.109 4.061 4.170 -0.001 0.000 0.242 153 I C 2.748 178.653 176.117 -0.353 0.000 1.088 153 I CA 1.078 62.118 61.300 -0.433 0.000 1.357 153 I CB -1.099 36.681 38.000 -0.365 0.000 1.051 153 I HN 0.471 nan 8.210 nan 0.000 0.409 154 G N 0.638 109.161 108.800 -0.462 0.000 2.556 154 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.220 154 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.220 154 G C 1.467 176.163 174.900 -0.340 0.000 1.156 154 G CA 1.092 45.803 45.100 -0.648 0.000 0.766 154 G HN 0.389 nan 8.290 nan 0.000 0.583 155 H N 0.830 119.855 119.070 -0.075 0.000 2.387 155 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 155 H C 2.283 177.617 175.328 0.011 0.000 1.090 155 H CA 1.427 57.467 56.048 -0.013 0.000 1.332 155 H CB -0.228 29.546 29.762 0.019 0.000 1.386 155 H HN 0.290 nan 8.280 nan 0.000 0.516 156 D N 0.424 120.902 120.400 0.130 0.000 2.149 156 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 156 D C 2.388 178.785 176.300 0.161 0.000 0.972 156 D CA 1.142 55.232 54.000 0.150 0.000 0.835 156 D CB -0.223 40.707 40.800 0.218 0.000 0.966 156 D HN 0.351 nan 8.370 nan 0.000 0.476 157 V N -0.601 119.345 119.914 0.054 0.000 2.453 157 V HA -0.100 4.020 4.120 -0.001 0.000 0.247 157 V C 2.194 178.385 176.094 0.162 0.000 1.048 157 V CA 1.030 63.387 62.300 0.096 0.000 1.049 157 V CB -0.571 31.160 31.823 -0.152 0.000 0.672 157 V HN -0.006 nan 8.190 nan 0.000 0.457 158 R N 1.075 121.620 120.500 0.075 0.000 2.096 158 R HA 0.016 4.355 4.340 -0.001 0.000 0.235 158 R C 2.561 178.934 176.300 0.122 0.000 1.127 158 R CA 1.537 57.690 56.100 0.089 0.000 0.968 158 R CB -0.691 29.646 30.300 0.062 0.000 0.861 158 R HN 0.627 nan 8.270 nan 0.000 0.440 159 A N 1.284 124.190 122.820 0.143 0.000 1.855 159 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 159 A C 1.939 179.654 177.584 0.219 0.000 1.191 159 A CA 0.889 53.009 52.037 0.139 0.000 0.613 159 A CB -0.661 18.408 19.000 0.115 0.000 0.829 159 A HN 0.266 nan 8.150 nan 0.000 0.442 160 F N 1.565 121.568 119.950 0.089 0.000 2.120 160 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 160 F C 2.347 178.188 175.800 0.069 0.000 1.095 160 F CA 1.075 59.149 58.000 0.122 0.000 1.249 160 F CB -1.191 37.941 39.000 0.220 0.000 0.995 160 F HN 0.211 nan 8.300 nan 0.000 0.480 161 G N -0.800 108.119 108.800 0.198 0.000 2.440 161 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 161 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 161 G C 1.905 176.726 174.900 -0.131 0.000 1.154 161 G CA 1.115 46.130 45.100 -0.140 0.000 0.767 161 G HN 0.437 nan 8.290 nan 0.000 0.552 162 S N 1.119 116.815 115.700 -0.008 0.000 2.355 162 S HA -0.121 4.349 4.470 -0.001 0.000 0.222 162 S C 2.337 176.921 174.600 -0.027 0.000 1.031 162 S CA 1.137 59.323 58.200 -0.022 0.000 0.993 162 S CB -0.293 62.913 63.200 0.009 0.000 0.859 162 S HN 0.408 nan 8.310 nan 0.000 0.453 163 N N 2.001 120.726 118.700 0.040 0.000 2.120 163 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 163 N C 1.704 177.235 175.510 0.035 0.000 1.024 163 N CA 1.469 54.549 53.050 0.050 0.000 0.852 163 N CB -0.392 38.169 38.487 0.124 0.000 1.003 163 N HN 0.623 nan 8.380 nan 0.000 0.424 164 K N 1.335 121.751 120.400 0.026 0.000 2.148 164 K HA -0.013 4.307 4.320 -0.001 0.000 0.204 164 K C 1.628 178.138 176.600 -0.150 0.000 1.050 164 K CA 1.199 57.442 56.287 -0.073 0.000 0.942 164 K CB -0.099 32.203 32.500 -0.330 0.000 0.724 164 K HN 0.165 nan 8.250 nan 0.000 0.446 165 E N 0.478 120.570 120.200 -0.179 0.000 2.072 165 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 165 E C 1.907 178.430 176.600 -0.129 0.000 0.985 165 E CA 0.992 57.296 56.400 -0.160 0.000 0.801 165 E CB -0.143 29.469 29.700 -0.148 0.000 0.750 165 E HN 0.230 nan 8.360 nan 0.000 0.452 166 L N 1.176 122.319 121.223 -0.133 0.000 1.994 166 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 166 L C 2.241 179.008 176.870 -0.171 0.000 1.071 166 L CA 1.372 56.096 54.840 -0.193 0.000 0.745 166 L CB -0.621 41.288 42.059 -0.250 0.000 0.892 166 L HN 0.145 nan 8.230 nan 0.000 0.431 167 L N -0.317 120.851 121.223 -0.092 0.000 2.013 167 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 167 L C 2.603 179.453 176.870 -0.034 0.000 1.073 167 L CA 2.352 57.181 54.840 -0.017 0.000 0.753 167 L CB -0.936 41.175 42.059 0.087 0.000 0.890 167 L HN 0.593 nan 8.230 nan 0.000 0.432 168 Q N -1.129 118.636 119.800 -0.058 0.000 2.077 168 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 168 Q C 2.250 178.214 176.000 -0.061 0.000 0.989 168 Q CA 2.396 58.161 55.803 -0.063 0.000 0.853 168 Q CB -0.168 28.519 28.738 -0.085 0.000 0.907 168 Q HN 0.616 nan 8.270 nan 0.000 0.418 169 S N 0.184 115.839 115.700 -0.075 0.000 2.353 169 S HA -0.168 4.301 4.470 -0.001 0.000 0.222 169 S C 1.823 176.398 174.600 -0.041 0.000 1.035 169 S CA 1.460 59.622 58.200 -0.063 0.000 1.025 169 S CB -0.346 62.804 63.200 -0.083 0.000 0.902 169 S HN 0.396 nan 8.310 nan 0.000 0.440 170 I N 1.406 121.946 120.570 -0.050 0.000 2.151 170 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 170 I C 2.057 178.180 176.117 0.010 0.000 1.080 170 I CA 1.236 62.539 61.300 0.005 0.000 1.339 170 I CB -0.452 37.560 38.000 0.021 0.000 1.039 170 I HN 0.255 nan 8.210 nan 0.000 0.409 171 L N 0.386 121.601 121.223 -0.013 0.000 2.093 171 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 171 L C 2.629 179.473 176.870 -0.042 0.000 1.085 171 L CA 1.302 56.119 54.840 -0.038 0.000 0.755 171 L CB -0.638 41.384 42.059 -0.062 0.000 0.904 171 L HN 0.246 nan 8.230 nan 0.000 0.435 172 K N 0.684 121.063 120.400 -0.036 0.000 2.057 172 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 172 K C 1.993 178.582 176.600 -0.018 0.000 1.049 172 K CA 1.508 57.776 56.287 -0.032 0.000 0.931 172 K CB -0.173 32.308 32.500 -0.032 0.000 0.714 172 K HN 0.264 nan 8.250 nan 0.000 0.440 173 N N 0.827 119.524 118.700 -0.006 0.000 2.364 173 N HA -0.181 4.558 4.740 -0.001 0.000 0.183 173 N C 0.862 176.377 175.510 0.010 0.000 1.022 173 N CA 1.114 54.169 53.050 0.009 0.000 0.883 173 N CB 0.143 38.647 38.487 0.028 0.000 0.965 173 N HN 0.419 nan 8.380 nan 0.000 0.438 174 Q N -1.023 118.778 119.800 0.001 0.000 2.280 174 Q HA 0.181 4.521 4.340 -0.001 0.000 0.201 174 Q C 0.645 176.636 176.000 -0.014 0.000 0.890 174 Q CA 0.323 56.126 55.803 0.000 0.000 0.947 174 Q CB 0.538 29.273 28.738 -0.004 0.000 1.081 174 Q HN 0.503 nan 8.270 nan 0.000 0.502 175 G N 0.374 109.163 108.800 -0.019 0.000 2.175 175 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 175 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 175 G C 0.262 175.139 174.900 -0.038 0.000 0.982 175 G CA -0.124 44.963 45.100 -0.022 0.000 0.641 175 G HN 0.500 nan 8.290 nan 0.000 0.527 176 A N 0.208 122.994 122.820 -0.057 0.000 2.498 176 A HA 0.497 4.817 4.320 -0.001 0.000 0.239 176 A C 0.698 178.249 177.584 -0.055 0.000 1.068 176 A CA 0.958 52.950 52.037 -0.076 0.000 0.766 176 A CB 0.272 19.209 19.000 -0.106 0.000 1.003 176 A HN 0.457 nan 8.150 nan 0.000 0.497 177 D N 1.969 122.338 120.400 -0.052 0.000 2.870 177 D HA 0.152 4.791 4.640 -0.001 0.000 0.241 177 D C 1.412 177.687 176.300 -0.041 0.000 1.234 177 D CA 0.611 54.587 54.000 -0.039 0.000 0.844 177 D CB -0.310 40.471 40.800 -0.032 0.000 1.051 177 D HN 0.313 nan 8.370 nan 0.000 0.469 178 V N -2.091 117.794 119.914 -0.048 0.000 2.427 178 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 178 V C 1.703 177.771 176.094 -0.042 0.000 1.051 178 V CA 1.330 63.601 62.300 -0.048 0.000 1.048 178 V CB -0.372 31.417 31.823 -0.056 0.000 0.666 178 V HN 0.059 nan 8.190 nan 0.000 0.456 179 D N 1.476 121.852 120.400 -0.039 0.000 2.123 179 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 179 D C 2.279 178.561 176.300 -0.030 0.000 0.992 179 D CA 2.091 56.069 54.000 -0.036 0.000 0.833 179 D CB -0.349 40.431 40.800 -0.032 0.000 0.954 179 D HN 0.590 nan 8.370 nan 0.000 0.455 180 A N 0.433 123.238 122.820 -0.026 0.000 1.897 180 A HA -0.165 4.155 4.320 -0.001 0.000 0.215 180 A C 1.971 179.543 177.584 -0.020 0.000 1.181 180 A CA 1.744 53.768 52.037 -0.021 0.000 0.620 180 A CB -0.523 18.465 19.000 -0.019 0.000 0.821 180 A HN 0.105 nan 8.150 nan 0.000 0.443 181 D N -0.944 119.442 120.400 -0.023 0.000 2.178 181 D HA -0.183 4.457 4.640 -0.001 0.000 0.202 181 D C 2.095 178.384 176.300 -0.018 0.000 0.974 181 D CA 1.370 55.358 54.000 -0.020 0.000 0.841 181 D CB -0.124 40.662 40.800 -0.024 0.000 0.953 181 D HN 0.628 nan 8.370 nan 0.000 0.478 182 Q N 0.332 120.117 119.800 -0.024 0.000 2.084 182 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 182 Q C 2.086 178.076 176.000 -0.015 0.000 0.978 182 Q CA 1.296 57.086 55.803 -0.023 0.000 0.844 182 Q CB -0.034 28.682 28.738 -0.037 0.000 0.898 182 Q HN 0.141 nan 8.270 nan 0.000 0.426 183 K N 0.050 120.440 120.400 -0.017 0.000 2.026 183 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 183 K C 2.210 178.804 176.600 -0.009 0.000 1.048 183 K CA 1.215 57.494 56.287 -0.013 0.000 0.929 183 K CB 0.025 32.516 32.500 -0.015 0.000 0.713 183 K HN 0.190 nan 8.250 nan 0.000 0.439 184 R N 0.363 120.857 120.500 -0.009 0.000 2.073 184 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 184 R C 2.404 178.703 176.300 -0.001 0.000 1.134 184 R CA 1.210 57.306 56.100 -0.006 0.000 0.952 184 R CB -0.497 29.800 30.300 -0.006 0.000 0.850 184 R HN 0.181 nan 8.270 nan 0.000 0.433 185 L N 1.515 122.739 121.223 0.001 0.000 2.083 185 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 185 L C 2.160 179.037 176.870 0.012 0.000 1.083 185 L CA 1.839 56.685 54.840 0.010 0.000 0.752 185 L CB -0.392 41.674 42.059 0.011 0.000 0.899 185 L HN 0.052 nan 8.230 nan 0.000 0.433 186 E N -0.315 119.889 120.200 0.006 0.000 2.152 186 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 186 E C 2.128 178.727 176.600 -0.001 0.000 0.983 186 E CA 1.416 57.820 56.400 0.006 0.000 0.818 186 E CB -0.047 29.655 29.700 0.003 0.000 0.758 186 E HN 0.621 nan 8.360 nan 0.000 0.467 187 E N -0.846 119.351 120.200 -0.005 0.000 2.072 187 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 187 E C 1.901 178.494 176.600 -0.010 0.000 0.982 187 E CA 1.081 57.474 56.400 -0.011 0.000 0.803 187 E CB 0.073 29.766 29.700 -0.012 0.000 0.755 187 E HN 0.147 nan 8.360 nan 0.000 0.453 188 V N 1.075 120.988 119.914 -0.002 0.000 2.490 188 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 188 V C 2.096 178.194 176.094 0.007 0.000 1.061 188 V CA 1.371 63.672 62.300 0.003 0.000 1.064 188 V CB -0.323 31.508 31.823 0.012 0.000 0.670 188 V HN 0.364 nan 8.190 nan 0.000 0.461 189 L N 0.151 121.383 121.223 0.015 0.000 2.599 189 L HA 0.131 4.470 4.340 -0.001 0.000 0.230 189 L C 2.414 179.294 176.870 0.016 0.000 1.141 189 L CA 0.744 55.603 54.840 0.033 0.000 0.877 189 L CB -0.761 41.326 42.059 0.048 0.000 1.009 189 L HN 0.415 nan 8.230 nan 0.000 0.447 190 G N 0.200 108.990 108.800 -0.017 0.000 2.408 190 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 190 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 190 G C 1.793 176.625 174.900 -0.113 0.000 1.150 190 G CA 0.943 46.012 45.100 -0.051 0.000 0.776 190 G HN 0.490 nan 8.290 nan 0.000 0.542 191 S N 0.630 116.258 115.700 -0.121 0.000 2.440 191 S HA -0.125 4.344 4.470 -0.001 0.000 0.238 191 S C 2.065 176.414 174.600 -0.418 0.000 1.010 191 S CA 1.646 59.720 58.200 -0.210 0.000 0.972 191 S CB -0.474 62.650 63.200 -0.127 0.000 0.774 191 S HN 0.745 nan 8.310 nan 0.000 0.501 192 V N -1.435 118.306 119.914 -0.288 0.000 3.596 192 V HA 0.367 4.487 4.120 -0.001 0.000 0.289 192 V C 0.183 176.106 176.094 -0.286 0.000 1.336 192 V CA -0.368 61.711 62.300 -0.368 0.000 1.137 192 V CB -1.012 30.798 31.823 -0.021 0.000 0.966 192 V HN 0.260 nan 8.190 nan 0.000 0.428 193 N N 1.029 119.588 118.700 -0.235 0.000 3.259 193 N HA 0.210 4.950 4.740 -0.001 0.000 0.308 193 N C 0.494 175.859 175.510 -0.242 0.000 1.334 193 N CA 0.031 53.041 53.050 -0.067 0.000 1.202 193 N CB -0.090 38.330 38.487 -0.113 0.000 1.485 193 N HN 0.577 nan 8.380 nan 0.000 0.549 194 Y N -0.047 120.241 120.300 -0.021 0.000 2.256 194 Y HA -0.291 4.259 4.550 -0.001 0.000 0.288 194 Y C 2.167 178.059 175.900 -0.013 0.000 1.155 194 Y CA 1.115 59.199 58.100 -0.027 0.000 1.203 194 Y CB -0.681 37.779 38.460 -0.000 0.000 0.980 194 Y HN 0.456 nan 8.280 nan 0.000 0.530 195 Y N 0.096 120.512 120.300 0.193 0.000 2.384 195 Y HA -0.131 4.418 4.550 -0.001 0.000 0.289 195 Y C 1.574 177.538 175.900 0.106 0.000 1.152 195 Y CA 0.913 59.115 58.100 0.169 0.000 1.258 195 Y CB -0.797 37.792 38.460 0.215 0.000 0.979 195 Y HN -0.058 nan 8.280 nan 0.000 0.549 196 K N 0.556 120.573 120.400 -0.639 0.000 2.361 196 K HA 0.028 4.347 4.320 -0.001 0.000 0.196 196 K C 0.501 176.990 176.600 -0.186 0.000 1.039 196 K CA 0.109 56.114 56.287 -0.469 0.000 1.001 196 K CB 0.040 32.184 32.500 -0.593 0.000 0.795 196 K HN 0.441 nan 8.250 nan 0.000 0.495 197 Q N 0.989 120.720 119.800 -0.115 0.000 2.395 197 Q HA 0.060 4.400 4.340 -0.001 0.000 0.271 197 Q C -0.428 175.559 176.000 -0.022 0.000 1.026 197 Q CA -0.024 55.751 55.803 -0.047 0.000 0.900 197 Q CB 0.587 29.334 28.738 0.016 0.000 1.266 197 Q HN -0.015 nan 8.270 nan 0.000 0.430 198 L N 1.432 122.638 121.223 -0.028 0.000 2.544 198 L HA 0.345 4.685 4.340 -0.001 0.000 0.256 198 L C 0.039 176.893 176.870 -0.027 0.000 1.097 198 L CA -0.033 54.791 54.840 -0.027 0.000 0.812 198 L CB 0.457 42.496 42.059 -0.034 0.000 1.440 198 L HN 0.764 nan 8.230 nan 0.000 0.496 203 F N 1.301 121.248 119.950 -0.004 0.000 2.775 203 F HA 0.380 4.906 4.527 -0.001 0.000 0.313 203 F C 1.564 177.353 175.800 -0.018 0.000 1.121 203 F CA -0.557 57.439 58.000 -0.007 0.000 1.206 203 F CB 0.782 39.780 39.000 -0.003 0.000 1.052 203 F HN 0.241 nan 8.300 nan 0.000 0.524 204 N N 0.620 119.372 118.700 0.088 0.000 2.120 204 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 204 N C 1.252 176.778 175.510 0.027 0.000 1.024 204 N CA 0.671 53.752 53.050 0.052 0.000 0.852 204 N CB 0.049 38.550 38.487 0.024 0.000 1.003 204 N HN 0.101 nan 8.380 nan 0.000 0.424 208 G N 2.153 110.929 108.800 -0.040 0.000 2.305 208 G HA2 0.378 4.338 3.960 -0.001 0.000 0.243 208 G HA3 0.378 4.338 3.960 -0.001 0.000 0.243 208 G C 0.128 175.009 174.900 -0.031 0.000 1.288 208 G CA 0.538 45.628 45.100 -0.016 0.000 0.901 208 G HN 0.265 nan 8.290 nan 0.000 0.516 209 A N 2.374 125.188 122.820 -0.011 0.000 2.322 209 A HA 0.689 5.008 4.320 -0.001 0.000 0.269 209 A C 0.177 177.759 177.584 -0.003 0.000 1.094 209 A CA -0.486 51.538 52.037 -0.022 0.000 0.807 209 A CB 0.555 19.543 19.000 -0.020 0.000 1.047 209 A HN 0.675 nan 8.150 nan 0.000 0.487 210 I N 1.868 122.417 120.570 -0.035 0.000 2.404 210 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 210 I C -0.734 175.331 176.117 -0.087 0.000 0.992 210 I CA -0.239 61.040 61.300 -0.035 0.000 1.149 210 I CB 1.518 39.484 38.000 -0.057 0.000 1.315 210 I HN 0.473 nan 8.210 nan 0.000 0.446 211 L N 5.069 126.258 121.223 -0.056 0.000 2.317 211 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 211 L C 0.588 177.428 176.870 -0.049 0.000 1.024 211 L CA -0.712 54.097 54.840 -0.053 0.000 0.810 211 L CB 1.658 43.711 42.059 -0.011 0.000 1.240 211 L HN 0.658 nan 8.230 nan 0.000 0.427 212 G N 4.052 112.832 108.800 -0.033 0.000 2.457 212 G HA2 0.507 4.466 3.960 -0.001 0.000 0.316 212 G HA3 0.507 4.466 3.960 -0.001 0.000 0.316 212 G C -0.374 174.595 174.900 0.115 0.000 1.030 212 G CA -0.423 44.740 45.100 0.105 0.000 1.073 212 G HN 0.371 nan 8.290 nan 0.000 0.430 213 L N 4.914 126.193 121.223 0.093 0.000 2.305 213 L HA 0.355 4.695 4.340 -0.001 0.000 0.281 213 L C -1.783 175.132 176.870 0.074 0.000 1.085 213 L CA -1.872 53.010 54.840 0.070 0.000 0.813 213 L CB 2.069 44.157 42.059 0.049 0.000 1.157 213 L HN 0.339 nan 8.230 nan 0.000 0.436 214 P HA 0.333 nan 4.420 nan 0.000 0.292 214 P C -1.042 176.281 177.300 0.039 0.000 1.287 214 P CA -0.269 62.861 63.100 0.051 0.000 0.800 214 P CB 1.390 33.117 31.700 0.044 0.000 0.945 215 I N 1.487 122.079 120.570 0.037 0.000 2.892 215 I HA 0.534 4.703 4.170 -0.001 0.000 0.306 215 I C 0.685 176.816 176.117 0.024 0.000 1.078 215 I CA -2.065 59.252 61.300 0.029 0.000 1.032 215 I CB 2.057 40.074 38.000 0.029 0.000 1.229 215 I HN 0.242 nan 8.210 nan 0.000 0.435 216 I N 1.260 121.842 120.570 0.019 0.000 2.948 216 I HA 0.344 4.514 4.170 -0.001 0.000 0.303 216 I C 0.986 177.113 176.117 0.017 0.000 1.224 216 I CA 0.959 62.269 61.300 0.018 0.000 1.442 216 I CB -0.027 37.982 38.000 0.016 0.000 1.328 216 I HN 1.127 nan 8.210 nan 0.000 0.578 217 G N 2.811 111.621 108.800 0.017 0.000 2.163 217 G HA2 0.004 3.964 3.960 -0.001 0.000 0.213 217 G HA3 0.004 3.964 3.960 -0.001 0.000 0.213 217 G C 0.977 175.885 174.900 0.013 0.000 0.991 217 G CA -0.059 45.050 45.100 0.014 0.000 0.653 217 G HN 2.208 nan 8.290 nan 0.000 0.518 218 G N -0.751 108.058 108.800 0.015 0.000 2.162 218 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 218 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 218 G C 0.454 175.365 174.900 0.017 0.000 0.976 218 G CA 0.602 45.711 45.100 0.014 0.000 0.655 218 G HN 1.372 nan 8.290 nan 0.000 0.533 219 I N 0.737 121.321 120.570 0.023 0.000 2.519 219 I HA 0.441 4.611 4.170 -0.001 0.000 0.287 219 I C 0.752 176.895 176.117 0.044 0.000 1.047 219 I CA -0.318 61.000 61.300 0.031 0.000 1.381 219 I CB 0.992 39.012 38.000 0.032 0.000 1.417 219 I HN -0.015 nan 8.210 nan 0.000 0.540 220 I N 6.372 126.976 120.570 0.056 0.000 2.436 220 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 220 I C -0.583 175.610 176.117 0.127 0.000 1.010 220 I CA -0.882 60.474 61.300 0.093 0.000 1.098 220 I CB 1.877 39.937 38.000 0.101 0.000 1.266 220 I HN 0.257 nan 8.210 nan 0.000 0.434 221 V N 2.346 122.334 119.914 0.124 0.000 2.459 221 V HA 0.797 4.917 4.120 -0.001 0.000 0.295 221 V C 0.358 176.530 176.094 0.130 0.000 1.029 221 V CA -0.575 61.799 62.300 0.123 0.000 0.874 221 V CB 1.277 33.148 31.823 0.080 0.000 0.985 221 V HN 0.810 nan 8.190 nan 0.000 0.438 222 G N 3.323 112.209 108.800 0.142 0.000 2.333 222 G HA2 0.575 4.534 3.960 -0.001 0.000 0.290 222 G HA3 0.575 4.534 3.960 -0.001 0.000 0.290 222 G C -0.336 174.591 174.900 0.046 0.000 1.150 222 G CA 0.038 45.185 45.100 0.079 0.000 0.895 222 G HN 1.790 nan 8.290 nan 0.000 0.444 223 V N 0.427 120.354 119.914 0.021 0.000 2.789 223 V HA 0.869 4.989 4.120 -0.001 0.000 0.311 223 V C 0.288 176.392 176.094 0.018 0.000 1.073 223 V CA -1.106 61.202 62.300 0.013 0.000 0.921 223 V CB 1.362 33.193 31.823 0.012 0.000 1.009 223 V HN 1.240 nan 8.190 nan 0.000 0.426 224 A N 3.291 126.125 122.820 0.022 0.000 2.524 224 A HA 0.414 4.734 4.320 -0.001 0.000 0.250 224 A C 1.251 178.856 177.584 0.036 0.000 1.078 224 A CA 0.408 52.486 52.037 0.068 0.000 0.761 224 A CB 0.018 19.064 19.000 0.077 0.000 1.012 224 A HN 1.184 nan 8.150 nan 0.000 0.500 225 R N 1.582 122.102 120.500 0.034 0.000 2.139 225 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 225 R C 0.903 177.213 176.300 0.018 0.000 1.145 225 R CA 2.295 58.406 56.100 0.019 0.000 0.976 225 R CB -0.090 30.218 30.300 0.013 0.000 0.866 225 R HN 0.870 nan 8.270 nan 0.000 0.449 226 D N -1.729 118.686 120.400 0.026 0.000 2.325 226 D HA -0.043 4.596 4.640 -0.001 0.000 0.234 226 D C 0.197 176.503 176.300 0.010 0.000 1.122 226 D CA 0.195 54.206 54.000 0.019 0.000 0.850 226 D CB -0.372 40.443 40.800 0.025 0.000 0.921 226 D HN 0.312 nan 8.370 nan 0.000 0.513 227 N N -0.067 118.637 118.700 0.006 0.000 2.159 227 N HA 0.069 4.809 4.740 -0.001 0.000 0.217 227 N C 1.238 176.745 175.510 -0.004 0.000 1.223 227 N CA -0.328 52.719 53.050 -0.006 0.000 0.896 227 N CB 0.837 39.312 38.487 -0.019 0.000 1.064 227 N HN 0.042 nan 8.380 nan 0.000 0.518 228 L N 1.005 122.229 121.223 0.001 0.000 1.990 228 L HA -0.119 4.221 4.340 -0.001 0.000 0.213 228 L C 2.534 179.405 176.870 0.001 0.000 1.072 228 L CA 2.016 56.858 54.840 0.003 0.000 0.755 228 L CB -1.526 40.536 42.059 0.005 0.000 0.889 228 L HN 0.178 nan 8.230 nan 0.000 0.432 229 G N -0.210 108.590 108.800 0.000 0.000 2.459 229 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.217 229 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.217 229 G C 1.762 176.660 174.900 -0.004 0.000 1.183 229 G CA 1.042 46.141 45.100 -0.001 0.000 0.776 229 G HN 0.392 nan 8.290 nan 0.000 0.552 230 K N 0.100 120.496 120.400 -0.006 0.000 2.063 230 K HA 0.021 4.340 4.320 -0.001 0.000 0.208 230 K C 2.237 178.832 176.600 -0.009 0.000 1.048 230 K CA 1.059 57.340 56.287 -0.009 0.000 0.928 230 K CB -0.290 32.202 32.500 -0.014 0.000 0.713 230 K HN 0.361 nan 8.250 nan 0.000 0.442 231 L N 1.052 122.270 121.223 -0.008 0.000 2.591 231 L HA 0.017 4.356 4.340 -0.001 0.000 0.228 231 L C 2.304 179.173 176.870 -0.002 0.000 1.133 231 L CA -0.051 54.785 54.840 -0.006 0.000 0.880 231 L CB -0.204 41.852 42.059 -0.006 0.000 1.033 231 L HN 0.312 nan 8.230 nan 0.000 0.450 232 E N 1.692 121.892 120.200 -0.001 0.000 2.108 232 E HA -0.243 4.106 4.350 -0.001 0.000 0.203 232 E C -0.500 176.101 176.600 0.000 0.000 1.022 232 E CA 2.056 58.456 56.400 0.001 0.000 0.823 232 E CB -0.898 28.802 29.700 0.000 0.000 0.744 232 E HN 0.324 nan 8.360 nan 0.000 0.456 233 P HA -0.117 nan 4.420 nan 0.000 0.215 233 P C 1.732 179.031 177.300 -0.001 0.000 1.157 233 P CA 1.290 64.389 63.100 -0.002 0.000 0.863 233 P CB -0.198 31.500 31.700 -0.004 0.000 0.787 234 L N -1.583 119.639 121.223 -0.002 0.000 2.056 234 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 234 L C 2.484 179.355 176.870 0.003 0.000 1.078 234 L CA 1.270 56.109 54.840 -0.001 0.000 0.749 234 L CB -1.240 40.818 42.059 -0.002 0.000 0.901 234 L HN -0.062 nan 8.230 nan 0.000 0.433 235 L N 0.095 121.321 121.223 0.004 0.000 2.079 235 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 235 L C 2.944 179.819 176.870 0.008 0.000 1.081 235 L CA 1.139 55.984 54.840 0.008 0.000 0.752 235 L CB -0.821 41.244 42.059 0.009 0.000 0.896 235 L HN 0.273 nan 8.230 nan 0.000 0.433 236 A N 0.015 122.838 122.820 0.005 0.000 1.858 236 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 236 A C 2.180 179.767 177.584 0.004 0.000 1.190 236 A CA 1.796 53.836 52.037 0.005 0.000 0.617 236 A CB -0.514 18.488 19.000 0.003 0.000 0.827 236 A HN 0.379 nan 8.150 nan 0.000 0.443 237 E N -0.253 119.948 120.200 0.002 0.000 2.070 237 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 237 E C 1.902 178.503 176.600 0.002 0.000 1.004 237 E CA 1.462 57.862 56.400 0.001 0.000 0.805 237 E CB -0.298 29.402 29.700 -0.001 0.000 0.744 237 E HN 0.615 nan 8.360 nan 0.000 0.451 238 L N 0.057 121.282 121.223 0.004 0.000 2.191 238 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 238 L C 2.276 179.152 176.870 0.008 0.000 1.103 238 L CA 0.996 55.840 54.840 0.006 0.000 0.769 238 L CB -0.200 41.865 42.059 0.010 0.000 0.908 238 L HN 0.040 nan 8.230 nan 0.000 0.438 239 R N -0.608 119.897 120.500 0.009 0.000 2.276 239 R HA -0.010 4.330 4.340 -0.001 0.000 0.203 239 R C 0.324 176.629 176.300 0.009 0.000 1.017 239 R CA 0.050 56.156 56.100 0.011 0.000 1.010 239 R CB 0.048 30.355 30.300 0.011 0.000 0.900 239 R HN 0.330 nan 8.270 nan 0.000 0.469 240 Q N 1.199 121.003 119.800 0.007 0.000 2.300 240 Q HA 0.024 4.364 4.340 -0.001 0.000 0.280 240 Q C -0.128 175.876 176.000 0.007 0.000 1.033 240 Q CA 0.584 56.390 55.803 0.006 0.000 0.903 240 Q CB 0.632 29.372 28.738 0.003 0.000 1.195 240 Q HN 0.006 nan 8.270 nan 0.000 0.386 241 T N 1.782 116.341 114.554 0.009 0.000 2.908 241 T HA 0.192 4.541 4.350 -0.001 0.000 0.301 241 T C 0.143 174.849 174.700 0.011 0.000 1.019 241 T CA -0.048 62.060 62.100 0.013 0.000 1.152 241 T CB 0.458 69.335 68.868 0.015 0.000 0.966 241 T HN 0.404 nan 8.240 nan 0.000 0.540 242 V N 2.269 122.191 119.914 0.013 0.000 3.141 242 V HA 0.456 4.576 4.120 -0.001 0.000 0.312 242 V C -0.584 175.521 176.094 0.017 0.000 1.157 242 V CA -1.126 61.178 62.300 0.006 0.000 1.041 242 V CB 2.511 34.330 31.823 -0.007 0.000 1.071 242 V HN 0.956 nan 8.190 nan 0.000 0.441 243 D N 0.717 121.117 120.400 -0.000 0.000 2.382 243 D HA 0.064 4.704 4.640 -0.001 0.000 0.240 243 D C 0.912 177.202 176.300 -0.016 0.000 1.146 243 D CA 0.856 54.861 54.000 0.010 0.000 0.897 243 D CB 0.643 41.408 40.800 -0.059 0.000 1.197 243 D HN 0.606 nan 8.370 nan 0.000 0.432 244 Y N 1.550 121.840 120.300 -0.017 0.000 2.315 244 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 244 Y C 1.772 177.648 175.900 -0.039 0.000 1.154 244 Y CA 1.031 59.114 58.100 -0.029 0.000 1.229 244 Y CB -0.251 38.193 38.460 -0.028 0.000 0.980 244 Y HN 0.265 nan 8.280 nan 0.000 0.540 245 K N 0.670 120.551 120.400 -0.865 0.000 2.025 245 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 245 K C 2.074 178.512 176.600 -0.270 0.000 1.049 245 K CA 1.643 57.556 56.287 -0.622 0.000 0.933 245 K CB -0.381 31.756 32.500 -0.605 0.000 0.714 245 K HN 0.259 nan 8.250 nan 0.000 0.438 246 V N 1.209 121.003 119.914 -0.200 0.000 2.343 246 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 246 V C 2.189 178.236 176.094 -0.078 0.000 1.051 246 V CA 2.045 64.279 62.300 -0.111 0.000 1.036 246 V CB -0.645 31.131 31.823 -0.078 0.000 0.654 246 V HN 0.414 nan 8.190 nan 0.000 0.451 247 T N 0.447 114.962 114.554 -0.065 0.000 2.684 247 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 247 T C 1.900 176.572 174.700 -0.047 0.000 1.036 247 T CA 2.035 64.115 62.100 -0.032 0.000 1.148 247 T CB -0.366 68.504 68.868 0.003 0.000 0.863 247 T HN 0.329 nan 8.240 nan 0.000 0.436 248 L N 1.953 123.128 121.223 -0.080 0.000 2.012 248 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 248 L C 2.104 178.919 176.870 -0.092 0.000 1.073 248 L CA 1.780 56.544 54.840 -0.127 0.000 0.748 248 L CB -0.849 41.088 42.059 -0.203 0.000 0.891 248 L HN 0.223 nan 8.230 nan 0.000 0.431 249 N N -0.501 118.155 118.700 -0.074 0.000 2.223 249 N HA -0.191 4.548 4.740 -0.001 0.000 0.185 249 N C 1.986 177.487 175.510 -0.015 0.000 1.016 249 N CA 1.030 54.056 53.050 -0.039 0.000 0.863 249 N CB 0.067 38.523 38.487 -0.052 0.000 0.983 249 N HN 0.439 nan 8.380 nan 0.000 0.429 250 R N 0.243 120.733 120.500 -0.017 0.000 2.066 250 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 250 R C 2.300 178.616 176.300 0.027 0.000 1.131 250 R CA 1.027 57.130 56.100 0.003 0.000 0.955 250 R CB -0.373 29.928 30.300 0.001 0.000 0.851 250 R HN 0.053 nan 8.270 nan 0.000 0.432 251 V N 0.672 120.599 119.914 0.022 0.000 2.282 251 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 251 V C 2.367 178.521 176.094 0.099 0.000 1.057 251 V CA 1.757 64.085 62.300 0.045 0.000 1.032 251 V CB -0.413 31.420 31.823 0.017 0.000 0.645 251 V HN 0.146 nan 8.190 nan 0.000 0.447 252 V N 0.793 120.773 119.914 0.109 0.000 2.358 252 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 252 V C 2.636 178.833 176.094 0.173 0.000 1.047 252 V CA 2.096 64.527 62.300 0.219 0.000 1.035 252 V CB -1.380 30.565 31.823 0.205 0.000 0.658 252 V HN 0.609 nan 8.190 nan 0.000 0.452 253 G N -0.140 108.705 108.800 0.076 0.000 2.418 253 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 253 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 253 G C 1.671 176.623 174.900 0.087 0.000 1.158 253 G CA 1.273 46.401 45.100 0.047 0.000 0.771 253 G HN 0.376 nan 8.290 nan 0.000 0.545 254 V N 1.567 121.532 119.914 0.086 0.000 2.295 254 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 254 V C 3.341 179.498 176.094 0.105 0.000 1.049 254 V CA 2.022 64.373 62.300 0.084 0.000 1.024 254 V CB -0.929 30.943 31.823 0.082 0.000 0.648 254 V HN 0.477 nan 8.190 nan 0.000 0.447 255 A N -0.792 122.129 122.820 0.169 0.000 1.908 255 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 255 A C 2.179 179.921 177.584 0.263 0.000 1.181 255 A CA 2.279 54.465 52.037 0.249 0.000 0.627 255 A CB -0.823 18.392 19.000 0.358 0.000 0.818 255 A HN 0.654 nan 8.150 nan 0.000 0.445 256 Y N 0.793 121.084 120.300 -0.014 0.000 2.114 256 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 256 Y C 2.928 178.699 175.900 -0.216 0.000 1.143 256 Y CA 1.833 59.660 58.100 -0.454 0.000 1.135 256 Y CB -0.688 37.281 38.460 -0.818 0.000 0.980 256 Y HN 0.322 nan 8.280 nan 0.000 0.499 257 S N 0.028 115.623 115.700 -0.174 0.000 2.365 257 S HA -0.286 4.184 4.470 -0.001 0.000 0.225 257 S C 1.743 176.159 174.600 -0.307 0.000 1.039 257 S CA 2.078 60.142 58.200 -0.227 0.000 1.033 257 S CB -0.775 62.393 63.200 -0.053 0.000 0.887 257 S HN 0.761 nan 8.310 nan 0.000 0.447 258 N N 0.429 119.022 118.700 -0.178 0.000 2.025 258 N HA -0.123 4.616 4.740 -0.001 0.000 0.194 258 N C 1.777 177.120 175.510 -0.279 0.000 1.044 258 N CA 1.603 54.542 53.050 -0.185 0.000 0.851 258 N CB -0.340 38.168 38.487 0.036 0.000 1.036 258 N HN 0.354 nan 8.380 nan 0.000 0.422 259 I N 1.553 122.031 120.570 -0.154 0.000 2.286 259 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 259 I C 1.850 177.810 176.117 -0.261 0.000 1.115 259 I CA 1.317 62.545 61.300 -0.119 0.000 1.392 259 I CB -0.425 37.610 38.000 0.059 0.000 1.065 259 I HN 0.120 nan 8.210 nan 0.000 0.418 260 N N 0.229 118.653 118.700 -0.460 0.000 2.120 260 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 260 N C 0.974 176.294 175.510 -0.316 0.000 1.024 260 N CA 1.021 53.796 53.050 -0.459 0.000 0.852 260 N CB -0.099 37.930 38.487 -0.763 0.000 1.003 260 N HN 0.277 nan 8.380 nan 0.000 0.424 264 K N 0.727 121.004 120.400 -0.206 0.000 2.057 264 K HA 0.102 4.422 4.320 -0.001 0.000 0.206 264 K C 2.062 178.422 176.600 -0.400 0.000 1.050 264 K CA 1.177 57.322 56.287 -0.237 0.000 0.935 264 K CB -0.011 32.455 32.500 -0.057 0.000 0.715 264 K HN 0.284 nan 8.250 nan 0.000 0.439 265 A N 1.500 123.927 122.820 -0.654 0.000 1.902 265 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 265 A C 2.147 179.613 177.584 -0.198 0.000 1.181 265 A CA 1.235 52.806 52.037 -0.777 0.000 0.623 265 A CB -0.647 18.018 19.000 -0.558 0.000 0.818 265 A HN 0.142 nan 8.150 nan 0.000 0.443 266 L N -0.806 120.361 121.223 -0.094 0.000 2.017 266 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 266 L C 2.389 179.140 176.870 -0.199 0.000 1.073 266 L CA 1.867 56.669 54.840 -0.062 0.000 0.745 266 L CB -0.557 41.490 42.059 -0.020 0.000 0.894 266 L HN 0.394 nan 8.230 nan 0.000 0.432 267 D N -0.251 120.001 120.400 -0.248 0.000 2.123 267 D HA -0.257 4.382 4.640 -0.001 0.000 0.196 267 D C 1.786 177.988 176.300 -0.164 0.000 0.992 267 D CA 1.476 55.340 54.000 -0.227 0.000 0.833 267 D CB 0.071 40.700 40.800 -0.284 0.000 0.954 267 D HN 0.293 nan 8.370 nan 0.000 0.455 268 D N -0.945 119.367 120.400 -0.147 0.000 2.144 268 D HA -0.061 4.579 4.640 -0.001 0.000 0.200 268 D C 1.878 178.095 176.300 -0.137 0.000 0.978 268 D CA 1.378 55.336 54.000 -0.069 0.000 0.833 268 D CB -0.117 40.727 40.800 0.073 0.000 0.961 268 D HN 0.200 nan 8.370 nan 0.000 0.470 269 A N 0.263 122.903 122.820 -0.301 0.000 1.969 269 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 269 A C 2.087 179.481 177.584 -0.316 0.000 1.169 269 A CA 0.868 52.592 52.037 -0.521 0.000 0.635 269 A CB -0.531 17.644 19.000 -1.375 0.000 0.810 269 A HN 0.295 nan 8.150 nan 0.000 0.445 270 I N 0.959 121.394 120.570 -0.226 0.000 2.142 270 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 270 I C 1.933 178.003 176.117 -0.080 0.000 1.078 270 I CA 1.276 62.499 61.300 -0.128 0.000 1.343 270 I CB -1.823 36.117 38.000 -0.100 0.000 1.046 270 I HN 0.318 nan 8.210 nan 0.000 0.405 271 N N 1.165 119.821 118.700 -0.074 0.000 2.149 271 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 271 N C 1.843 177.341 175.510 -0.021 0.000 1.019 271 N CA 1.715 54.742 53.050 -0.039 0.000 0.857 271 N CB -0.134 38.331 38.487 -0.036 0.000 0.997 271 N HN 0.413 nan 8.380 nan 0.000 0.426 272 A N 0.902 123.698 122.820 -0.041 0.000 1.903 272 A HA 0.116 4.436 4.320 -0.001 0.000 0.213 272 A C 2.215 179.809 177.584 0.016 0.000 1.185 272 A CA 0.455 52.482 52.037 -0.018 0.000 0.628 272 A CB -0.404 18.577 19.000 -0.032 0.000 0.830 272 A HN 0.156 nan 8.150 nan 0.000 0.446 273 L N -0.331 120.879 121.223 -0.022 0.000 2.478 273 L HA -0.046 4.294 4.340 -0.001 0.000 0.223 273 L C 2.190 179.093 176.870 0.055 0.000 1.140 273 L CA 0.996 55.849 54.840 0.021 0.000 0.842 273 L CB -0.750 41.292 42.059 -0.029 0.000 0.953 273 L HN 0.274 nan 8.230 nan 0.000 0.452 274 T N -0.790 113.787 114.554 0.039 0.000 2.929 274 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 274 T C 0.807 175.535 174.700 0.046 0.000 1.085 274 T CA 0.729 62.850 62.100 0.036 0.000 1.125 274 T CB -0.338 68.541 68.868 0.020 0.000 0.874 274 T HN 0.186 nan 8.240 nan 0.000 0.494 278 T N 2.335 116.778 114.554 -0.185 0.000 2.684 278 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 278 T C 1.762 176.293 174.700 -0.281 0.000 1.036 278 T CA 2.208 64.165 62.100 -0.238 0.000 1.148 278 T CB -0.540 68.141 68.868 -0.313 0.000 0.863 278 T HN 0.485 nan 8.240 nan 0.000 0.436 279 Q N 0.101 119.520 119.800 -0.634 0.000 2.061 279 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 279 Q C 1.871 177.674 176.000 -0.329 0.000 0.984 279 Q CA 1.866 57.313 55.803 -0.592 0.000 0.846 279 Q CB -0.620 27.628 28.738 -0.817 0.000 0.902 279 Q HN 0.756 nan 8.270 nan 0.000 0.421 280 W N -0.450 120.773 121.300 -0.128 0.000 2.436 280 W HA -0.106 4.553 4.660 -0.001 0.000 0.284 280 W C 2.499 178.967 176.519 -0.086 0.000 1.225 280 W CA 0.925 58.200 57.345 -0.117 0.000 1.271 280 W CB -0.379 29.000 29.460 -0.134 0.000 1.114 280 W HN 0.410 nan 8.180 nan 0.000 0.559 281 H N 0.893 120.011 119.070 0.080 0.000 2.321 281 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 281 H C 1.329 176.672 175.328 0.024 0.000 1.087 281 H CA 2.155 58.224 56.048 0.034 0.000 1.319 281 H CB -0.398 29.365 29.762 0.002 0.000 1.379 281 H HN 0.014 nan 8.280 nan 0.000 0.501 282 D N 0.932 121.406 120.400 0.123 0.000 2.123 282 D HA -0.124 4.515 4.640 -0.001 0.000 0.196 282 D C 2.701 179.015 176.300 0.023 0.000 0.992 282 D CA 0.822 54.863 54.000 0.068 0.000 0.833 282 D CB -0.340 40.509 40.800 0.082 0.000 0.954 282 D HN 0.375 nan 8.370 nan 0.000 0.455 283 L N 0.553 121.801 121.223 0.041 0.000 2.083 283 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 283 L C 2.179 179.104 176.870 0.092 0.000 1.083 283 L CA 1.175 56.084 54.840 0.115 0.000 0.752 283 L CB -0.332 41.764 42.059 0.061 0.000 0.899 283 L HN -0.018 nan 8.230 nan 0.000 0.433 284 D N -0.704 119.687 120.400 -0.014 0.000 2.104 284 D HA -0.233 4.407 4.640 -0.001 0.000 0.194 284 D C 2.337 178.638 176.300 0.002 0.000 0.994 284 D CA 1.640 55.616 54.000 -0.041 0.000 0.830 284 D CB 0.056 40.794 40.800 -0.103 0.000 0.959 284 D HN 0.137 nan 8.370 nan 0.000 0.452 285 S N -0.993 114.662 115.700 -0.075 0.000 2.355 285 S HA -0.201 4.268 4.470 -0.001 0.000 0.222 285 S C 2.012 176.643 174.600 0.051 0.000 1.031 285 S CA 1.430 59.602 58.200 -0.047 0.000 0.993 285 S CB -0.366 62.768 63.200 -0.111 0.000 0.859 285 S HN 0.356 nan 8.310 nan 0.000 0.453 286 Q N -1.001 118.869 119.800 0.116 0.000 2.135 286 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 286 Q C 1.775 177.888 176.000 0.189 0.000 0.981 286 Q CA 1.874 57.772 55.803 0.157 0.000 0.856 286 Q CB -0.285 28.584 28.738 0.219 0.000 0.902 286 Q HN 0.672 nan 8.270 nan 0.000 0.425 287 Y N -0.229 120.107 120.300 0.060 0.000 2.395 287 Y HA -0.065 4.484 4.550 -0.000 0.000 0.293 287 Y C 2.472 178.394 175.900 0.036 0.000 1.123 287 Y CA 0.680 58.828 58.100 0.081 0.000 1.227 287 Y CB 0.063 38.594 38.460 0.118 0.000 1.012 287 Y HN 0.014 nan 8.280 nan 0.000 0.552 288 S N -0.600 115.190 115.700 0.150 0.000 2.371 288 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 288 S C 2.426 177.027 174.600 0.001 0.000 1.029 288 S CA 1.062 59.301 58.200 0.066 0.000 0.978 288 S CB -0.783 62.438 63.200 0.036 0.000 0.833 288 S HN 0.617 nan 8.310 nan 0.000 0.466 289 G N 1.384 110.161 108.800 -0.037 0.000 2.440 289 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 289 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 289 G C 1.452 176.172 174.900 -0.301 0.000 1.154 289 G CA 1.080 46.074 45.100 -0.177 0.000 0.767 289 G HN 0.412 nan 8.290 nan 0.000 0.552 290 V N 0.846 120.671 119.914 -0.148 0.000 2.343 290 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 290 V C 2.911 179.017 176.094 0.021 0.000 1.051 290 V CA 1.392 63.654 62.300 -0.063 0.000 1.036 290 V CB -0.393 31.386 31.823 -0.073 0.000 0.654 290 V HN 0.352 nan 8.190 nan 0.000 0.451 291 L N 0.197 121.431 121.223 0.019 0.000 2.042 291 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 291 L C 2.622 179.538 176.870 0.076 0.000 1.076 291 L CA 1.893 56.763 54.840 0.051 0.000 0.749 291 L CB -1.128 40.962 42.059 0.051 0.000 0.893 291 L HN 0.490 nan 8.230 nan 0.000 0.432 292 G N -1.517 107.306 108.800 0.039 0.000 2.418 292 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 292 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 292 G C 1.267 176.287 174.900 0.200 0.000 1.158 292 G CA 0.760 45.907 45.100 0.078 0.000 0.771 292 G HN 0.491 nan 8.290 nan 0.000 0.545 293 H N -0.173 118.978 119.070 0.134 0.000 2.389 293 H HA 0.070 4.626 4.556 -0.001 0.000 0.299 293 H C 2.636 178.156 175.328 0.320 0.000 1.081 293 H CA 0.601 56.756 56.048 0.178 0.000 1.345 293 H CB 0.111 30.022 29.762 0.248 0.000 1.393 293 H HN 0.292 nan 8.280 nan 0.000 0.520 294 I N 0.936 121.769 120.570 0.439 0.000 2.142 294 I HA -0.250 3.920 4.170 -0.001 0.000 0.240 294 I C 2.268 178.608 176.117 0.372 0.000 1.078 294 I CA 1.386 62.926 61.300 0.399 0.000 1.343 294 I CB -0.221 37.852 38.000 0.120 0.000 1.046 294 I HN 0.297 nan 8.210 nan 0.000 0.405 295 E N 0.718 121.056 120.200 0.229 0.000 2.058 295 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 295 E C 2.043 178.745 176.600 0.171 0.000 0.997 295 E CA 1.310 57.815 56.400 0.174 0.000 0.801 295 E CB -0.070 29.699 29.700 0.116 0.000 0.746 295 E HN 0.363 nan 8.360 nan 0.000 0.450 296 N N -0.003 118.797 118.700 0.167 0.000 2.084 296 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 296 N C 1.711 177.272 175.510 0.085 0.000 1.030 296 N CA 1.383 54.497 53.050 0.106 0.000 0.849 296 N CB -0.192 38.345 38.487 0.083 0.000 1.012 296 N HN 0.137 nan 8.380 nan 0.000 0.423 297 A N 0.811 123.718 122.820 0.145 0.000 2.019 297 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 297 A C 2.233 179.788 177.584 -0.049 0.000 1.164 297 A CA 1.603 53.679 52.037 0.065 0.000 0.644 297 A CB -0.581 18.581 19.000 0.270 0.000 0.805 297 A HN 0.354 nan 8.150 nan 0.000 0.449 298 A N -0.900 122.008 122.820 0.146 0.000 2.125 298 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 298 A C 1.985 179.588 177.584 0.033 0.000 1.156 298 A CA 1.460 53.585 52.037 0.147 0.000 0.671 298 A CB -0.286 18.897 19.000 0.305 0.000 0.794 298 A HN 0.540 nan 8.150 nan 0.000 0.459 299 Q N 0.400 120.208 119.800 0.014 0.000 2.212 299 Q HA 0.043 4.383 4.340 -0.001 0.000 0.199 299 Q C 0.329 176.308 176.000 -0.035 0.000 0.950 299 Q CA 0.578 56.380 55.803 -0.001 0.000 0.863 299 Q CB -0.248 28.494 28.738 0.006 0.000 0.944 299 Q HN 0.637 nan 8.270 nan 0.000 0.465 300 K N 0.444 120.803 120.400 -0.068 0.000 2.440 300 K HA 0.128 4.448 4.320 -0.001 0.000 0.270 300 K C 1.063 177.611 176.600 -0.087 0.000 0.980 300 K CA 0.240 56.477 56.287 -0.083 0.000 0.953 300 K CB 0.579 33.011 32.500 -0.114 0.000 0.925 300 K HN 0.050 nan 8.250 nan 0.000 0.497 301 A N 2.066 124.846 122.820 -0.066 0.000 1.878 301 A HA -0.079 4.241 4.320 -0.001 0.000 0.213 301 A C 0.464 178.008 177.584 -0.067 0.000 1.192 301 A CA 0.574 52.578 52.037 -0.055 0.000 0.619 301 A CB -0.364 18.614 19.000 -0.036 0.000 0.837 301 A HN 0.906 nan 8.150 nan 0.000 0.446 302 D N 0.021 120.381 120.400 -0.066 0.000 2.795 302 D HA -0.110 4.529 4.640 -0.001 0.000 0.221 302 D C 0.968 177.220 176.300 -0.079 0.000 1.108 302 D CA 0.810 54.773 54.000 -0.062 0.000 0.832 302 D CB 0.350 41.115 40.800 -0.059 0.000 1.183 302 D HN 0.462 nan 8.370 nan 0.000 0.503 303 Q N 1.985 121.755 119.800 -0.050 0.000 2.291 303 Q HA -0.072 4.268 4.340 -0.001 0.000 0.205 303 Q C 0.570 176.545 176.000 -0.042 0.000 0.970 303 Q CA 0.721 56.500 55.803 -0.040 0.000 0.876 303 Q CB 0.066 28.795 28.738 -0.015 0.000 0.935 303 Q HN 0.473 nan 8.270 nan 0.000 0.455 304 N N 1.099 119.774 118.700 -0.041 0.000 2.276 304 N HA -0.014 4.725 4.740 -0.001 0.000 0.212 304 N C 0.817 176.305 175.510 -0.037 0.000 1.127 304 N CA 0.232 53.272 53.050 -0.018 0.000 0.834 304 N CB 0.288 38.779 38.487 0.006 0.000 1.014 304 N HN 0.387 nan 8.380 nan 0.000 0.491 305 K N -0.145 120.158 120.400 -0.161 0.000 2.286 305 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 305 K C 0.424 176.925 176.600 -0.165 0.000 1.045 305 K CA 1.196 57.332 56.287 -0.252 0.000 0.935 305 K CB -0.253 31.948 32.500 -0.499 0.000 0.737 305 K HN 0.011 nan 8.250 nan 0.000 0.460 306 F N 1.157 121.161 119.950 0.089 0.000 2.678 306 F HA 0.273 4.800 4.527 -0.000 0.000 0.305 306 F C 1.542 177.200 175.800 -0.236 0.000 1.090 306 F CA -0.412 57.541 58.000 -0.079 0.000 1.272 306 F CB 0.359 39.290 39.000 -0.114 0.000 1.060 306 F HN -0.179 nan 8.300 nan 0.000 0.576 307 K N 0.803 121.248 120.400 0.074 0.000 2.218 307 K HA -0.199 4.121 4.320 -0.001 0.000 0.205 307 K C 1.965 178.569 176.600 0.006 0.000 1.046 307 K CA 1.418 57.724 56.287 0.032 0.000 0.933 307 K CB -1.054 31.484 32.500 0.062 0.000 0.728 307 K HN 0.481 nan 8.250 nan 0.000 0.454 308 F N 0.140 120.134 119.950 0.072 0.000 2.269 308 F HA -0.122 4.404 4.527 -0.001 0.000 0.301 308 F C 1.786 177.637 175.800 0.085 0.000 1.082 308 F CA 0.584 58.620 58.000 0.061 0.000 1.360 308 F CB -0.669 38.353 39.000 0.036 0.000 1.041 308 F HN -0.104 nan 8.300 nan 0.000 0.512 309 L N 0.725 121.430 121.223 -0.864 0.000 2.341 309 L HA 0.077 4.416 4.340 -0.001 0.000 0.214 309 L C 2.335 179.103 176.870 -0.170 0.000 1.115 309 L CA 1.182 55.692 54.840 -0.550 0.000 0.820 309 L CB -0.987 40.649 42.059 -0.705 0.000 0.944 309 L HN 0.177 nan 8.230 nan 0.000 0.452 310 K N 0.270 120.599 120.400 -0.119 0.000 2.001 310 K HA -0.145 4.174 4.320 -0.001 0.000 0.214 310 K C -0.565 176.065 176.600 0.051 0.000 1.050 310 K CA 2.086 58.361 56.287 -0.019 0.000 0.934 310 K CB -1.027 31.469 32.500 -0.006 0.000 0.718 310 K HN 0.317 nan 8.250 nan 0.000 0.443 311 P HA -0.182 nan 4.420 nan 0.000 0.218 311 P C 0.707 178.066 177.300 0.099 0.000 1.149 311 P CA 1.313 64.463 63.100 0.083 0.000 0.817 311 P CB -0.121 31.627 31.700 0.079 0.000 0.785 312 N N 0.235 118.992 118.700 0.096 0.000 2.106 312 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 312 N C 1.827 177.434 175.510 0.161 0.000 1.029 312 N CA 0.881 53.999 53.050 0.113 0.000 0.848 312 N CB -1.151 37.399 38.487 0.104 0.000 1.007 312 N HN -0.018 nan 8.380 nan 0.000 0.423 313 L N 1.464 122.789 121.223 0.171 0.000 2.012 313 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 313 L C 1.688 178.806 176.870 0.413 0.000 1.073 313 L CA 1.725 56.748 54.840 0.305 0.000 0.748 313 L CB -0.984 41.187 42.059 0.186 0.000 0.891 313 L HN 0.159 nan 8.230 nan 0.000 0.431 314 N N 0.045 118.930 118.700 0.309 0.000 2.166 314 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 314 N C 1.799 177.412 175.510 0.172 0.000 1.019 314 N CA 1.484 54.707 53.050 0.288 0.000 0.856 314 N CB -0.468 38.147 38.487 0.213 0.000 0.993 314 N HN 0.550 nan 8.380 nan 0.000 0.426 315 A N 0.748 123.648 122.820 0.133 0.000 1.930 315 A HA 0.121 4.441 4.320 -0.001 0.000 0.217 315 A C 2.326 179.930 177.584 0.032 0.000 1.175 315 A CA 1.650 53.726 52.037 0.064 0.000 0.627 315 A CB -0.624 18.405 19.000 0.049 0.000 0.815 315 A HN 0.300 nan 8.150 nan 0.000 0.443 316 A N 0.023 122.898 122.820 0.092 0.000 1.898 316 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 316 A C 2.041 179.586 177.584 -0.066 0.000 1.181 316 A CA 2.214 54.255 52.037 0.008 0.000 0.620 316 A CB -0.403 18.687 19.000 0.150 0.000 0.819 316 A HN 0.428 nan 8.150 nan 0.000 0.442 317 K N 0.660 121.149 120.400 0.147 0.000 2.020 317 K HA -0.202 4.118 4.320 -0.001 0.000 0.212 317 K C 1.358 177.955 176.600 -0.004 0.000 1.050 317 K CA 2.317 58.683 56.287 0.133 0.000 0.929 317 K CB -0.466 31.956 32.500 -0.131 0.000 0.714 317 K HN 0.445 nan 8.250 nan 0.000 0.443 318 D N -0.672 119.714 120.400 -0.024 0.000 2.123 318 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 318 D C 1.942 178.216 176.300 -0.044 0.000 0.976 318 D CA 1.275 55.257 54.000 -0.030 0.000 0.831 318 D CB -0.428 40.358 40.800 -0.023 0.000 0.974 318 D HN 0.277 nan 8.370 nan 0.000 0.469 319 S N -0.450 115.189 115.700 -0.102 0.000 2.356 319 S HA -0.169 4.301 4.470 -0.001 0.000 0.223 319 S C 1.924 176.393 174.600 -0.218 0.000 1.032 319 S CA 1.143 59.219 58.200 -0.206 0.000 1.005 319 S CB -0.479 62.518 63.200 -0.338 0.000 0.867 319 S HN 0.367 nan 8.310 nan 0.000 0.449 320 W N 1.372 122.594 121.300 -0.130 0.000 2.374 320 W HA 0.018 4.678 4.660 -0.001 0.000 0.288 320 W C 2.530 179.032 176.519 -0.029 0.000 1.218 320 W CA 0.865 58.157 57.345 -0.089 0.000 1.245 320 W CB -0.119 29.222 29.460 -0.198 0.000 1.126 320 W HN 0.265 nan 8.180 nan 0.000 0.545 321 K N 0.139 120.633 120.400 0.157 0.000 2.057 321 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 321 K C 1.830 178.479 176.600 0.082 0.000 1.050 321 K CA 2.110 58.462 56.287 0.108 0.000 0.935 321 K CB -0.833 31.699 32.500 0.053 0.000 0.715 321 K HN -0.080 nan 8.250 nan 0.000 0.439 322 T N 1.452 116.032 114.554 0.043 0.000 2.737 322 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 322 T C 1.745 176.482 174.700 0.061 0.000 1.038 322 T CA 1.407 63.529 62.100 0.035 0.000 1.144 322 T CB -0.212 68.655 68.868 -0.002 0.000 0.866 322 T HN 0.099 nan 8.240 nan 0.000 0.434 323 L N 0.768 122.021 121.223 0.049 0.000 2.012 323 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 323 L C 3.029 179.989 176.870 0.150 0.000 1.073 323 L CA 1.340 56.230 54.840 0.083 0.000 0.748 323 L CB -0.575 41.506 42.059 0.036 0.000 0.891 323 L HN 0.167 nan 8.230 nan 0.000 0.431 324 R N 0.188 120.801 120.500 0.189 0.000 2.091 324 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 324 R C 2.066 178.424 176.300 0.096 0.000 1.136 324 R CA 2.285 58.487 56.100 0.170 0.000 0.959 324 R CB -0.628 29.776 30.300 0.174 0.000 0.856 324 R HN 0.310 nan 8.270 nan 0.000 0.437 325 T N 1.495 116.097 114.554 0.080 0.000 2.708 325 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 325 T C 1.266 175.978 174.700 0.021 0.000 1.037 325 T CA 1.666 63.794 62.100 0.047 0.000 1.146 325 T CB -0.324 68.575 68.868 0.053 0.000 0.865 325 T HN 0.334 nan 8.240 nan 0.000 0.435 326 D N 1.348 121.786 120.400 0.064 0.000 2.144 326 D HA 0.035 4.674 4.640 -0.001 0.000 0.200 326 D C 2.381 178.602 176.300 -0.132 0.000 0.978 326 D CA 1.099 55.123 54.000 0.040 0.000 0.833 326 D CB -0.503 40.490 40.800 0.321 0.000 0.961 326 D HN 0.406 nan 8.370 nan 0.000 0.470 327 A N 0.710 123.532 122.820 0.003 0.000 1.933 327 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 327 A C 2.496 180.043 177.584 -0.062 0.000 1.175 327 A CA 1.230 53.270 52.037 0.005 0.000 0.628 327 A CB -0.660 18.401 19.000 0.102 0.000 0.814 327 A HN 0.161 nan 8.150 nan 0.000 0.444 328 V N -0.607 119.275 119.914 -0.053 0.000 2.453 328 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 328 V C 2.674 178.689 176.094 -0.131 0.000 1.048 328 V CA 2.284 64.546 62.300 -0.063 0.000 1.049 328 V CB -1.160 30.645 31.823 -0.029 0.000 0.672 328 V HN 0.582 nan 8.190 nan 0.000 0.457 329 T N 0.675 115.102 114.554 -0.211 0.000 2.746 329 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 329 T C 1.900 176.355 174.700 -0.408 0.000 1.039 329 T CA 1.820 63.741 62.100 -0.299 0.000 1.142 329 T CB -0.301 68.341 68.868 -0.376 0.000 0.866 329 T HN 0.311 nan 8.240 nan 0.000 0.444 330 L N 1.287 122.172 121.223 -0.564 0.000 2.056 330 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 330 L C 2.191 178.960 176.870 -0.168 0.000 1.078 330 L CA 1.782 56.371 54.840 -0.419 0.000 0.749 330 L CB -0.480 41.385 42.059 -0.323 0.000 0.901 330 L HN 0.042 nan 8.230 nan 0.000 0.433 331 K N -0.221 120.105 120.400 -0.123 0.000 2.057 331 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 331 K C 1.923 178.483 176.600 -0.065 0.000 1.049 331 K CA 1.945 58.194 56.287 -0.064 0.000 0.931 331 K CB -0.219 32.253 32.500 -0.046 0.000 0.714 331 K HN 0.554 nan 8.250 nan 0.000 0.440 332 E N 0.034 120.184 120.200 -0.083 0.000 2.107 332 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 332 E C 2.226 178.788 176.600 -0.063 0.000 0.982 332 E CA 0.881 57.242 56.400 -0.065 0.000 0.809 332 E CB -0.183 29.478 29.700 -0.065 0.000 0.756 332 E HN 0.411 nan 8.360 nan 0.000 0.459 333 G N 1.651 110.400 108.800 -0.085 0.000 2.418 333 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 333 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 333 G C 1.623 176.498 174.900 -0.042 0.000 1.158 333 G CA 0.561 45.622 45.100 -0.065 0.000 0.771 333 G HN 0.107 nan 8.290 nan 0.000 0.545 334 I N 0.176 120.727 120.570 -0.032 0.000 2.252 334 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 334 I C 2.701 178.810 176.117 -0.013 0.000 1.102 334 I CA 1.102 62.401 61.300 -0.002 0.000 1.385 334 I CB -0.160 37.854 38.000 0.023 0.000 1.064 334 I HN 0.104 nan 8.210 nan 0.000 0.414 335 K N 0.651 121.033 120.400 -0.029 0.000 2.283 335 K HA -0.129 4.191 4.320 -0.001 0.000 0.202 335 K C 1.352 177.936 176.600 -0.028 0.000 1.048 335 K CA 0.954 57.221 56.287 -0.033 0.000 0.948 335 K CB -0.031 32.446 32.500 -0.038 0.000 0.742 335 K HN 0.405 nan 8.250 nan 0.000 0.458 336 E N 0.606 120.789 120.200 -0.030 0.000 2.465 336 E HA 0.077 4.427 4.350 -0.001 0.000 0.191 336 E C -0.304 176.277 176.600 -0.031 0.000 1.053 336 E CA -0.197 56.186 56.400 -0.029 0.000 0.869 336 E CB 0.251 29.931 29.700 -0.032 0.000 0.977 336 E HN 0.197 nan 8.360 nan 0.000 0.483 337 L N 2.148 123.354 121.223 -0.028 0.000 2.462 337 L HA 0.151 4.491 4.340 -0.001 0.000 0.272 337 L C 0.162 177.017 176.870 -0.026 0.000 1.166 337 L CA 0.597 55.416 54.840 -0.034 0.000 0.880 337 L CB 0.213 42.263 42.059 -0.016 0.000 1.142 337 L HN -0.072 nan 8.230 nan 0.000 0.473 338 K N 2.860 123.230 120.400 -0.049 0.000 2.575 338 K HA 0.333 4.653 4.320 -0.001 0.000 0.255 338 K C -1.578 174.954 176.600 -0.113 0.000 0.953 338 K CA -0.620 55.637 56.287 -0.050 0.000 0.840 338 K CB 2.001 34.486 32.500 -0.026 0.000 1.303 338 K HN 0.245 nan 8.250 nan 0.000 0.438 339 V N 3.810 123.598 119.914 -0.210 0.000 2.530 339 V HA 0.210 4.330 4.120 -0.001 0.000 0.282 339 V C -0.095 175.841 176.094 -0.264 0.000 1.048 339 V CA -0.360 61.696 62.300 -0.407 0.000 0.997 339 V CB 1.331 32.482 31.823 -1.120 0.000 0.987 339 V HN 0.641 nan 8.190 nan 0.000 0.477 340 E N 3.229 123.327 120.200 -0.169 0.000 2.115 340 E HA 0.359 4.709 4.350 -0.001 0.000 0.282 340 E C 0.172 176.759 176.600 -0.021 0.000 0.987 340 E CA -0.255 56.109 56.400 -0.059 0.000 0.797 340 E CB 1.364 31.043 29.700 -0.035 0.000 1.086 340 E HN 0.652 nan 8.360 nan 0.000 0.397 341 T N 0.000 114.592 114.554 0.063 0.000 3.816 341 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 341 T CA 0.000 62.172 62.100 0.120 0.000 1.349 341 T CB 0.000 68.972 68.868 0.173 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658