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 2gd1_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.569 177.584 -0.026 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 0 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 1 V N 3.515 123.409 119.914 -0.033 0.000 2.572 1 V HA 0.337 4.203 4.120 -0.423 0.000 0.291 1 V C -0.449 175.621 176.094 -0.041 0.000 1.039 1 V CA -0.011 62.266 62.300 -0.037 0.000 1.055 1 V CB 0.840 32.636 31.823 -0.046 0.000 0.969 1 V HN 0.357 nan 8.190 nan 0.000 0.482 2 K N 6.236 126.615 120.400 -0.035 0.000 2.253 2 K HA 0.519 4.585 4.320 -0.423 0.000 0.277 2 K C -0.905 175.657 176.600 -0.063 0.000 1.053 2 K CA -0.478 55.790 56.287 -0.032 0.000 0.892 2 K CB 1.686 34.182 32.500 -0.005 0.000 1.102 2 K HN 0.509 nan 8.250 nan 0.000 0.469 3 V N 1.408 121.276 119.914 -0.077 0.000 2.732 3 V HA 0.656 4.522 4.120 -0.423 0.000 0.310 3 V C 0.484 176.502 176.094 -0.126 0.000 1.053 3 V CA -0.776 61.446 62.300 -0.130 0.000 0.957 3 V CB 1.954 33.713 31.823 -0.106 0.000 1.018 3 V HN 0.950 nan 8.190 nan 0.000 0.452 4 G N 2.267 110.906 108.800 -0.269 0.000 2.667 4 G HA2 0.753 4.459 3.960 -0.423 0.000 0.298 4 G HA3 0.753 4.459 3.960 -0.423 0.000 0.298 4 G C -1.496 173.225 174.900 -0.298 0.000 1.377 4 G CA -0.579 44.368 45.100 -0.255 0.000 0.964 4 G HN 0.560 nan 8.290 nan 0.000 0.493 5 I N 1.273 121.833 120.570 -0.017 0.000 2.404 5 I HA 0.289 4.205 4.170 -0.423 0.000 0.293 5 I C -0.581 175.659 176.117 0.204 0.000 0.992 5 I CA -0.997 60.342 61.300 0.065 0.000 1.149 5 I CB 2.274 40.407 38.000 0.221 0.000 1.315 5 I HN 0.317 nan 8.210 nan 0.000 0.446 6 N N 4.383 123.189 118.700 0.176 0.000 2.437 6 N HA 0.589 5.075 4.740 -0.423 0.000 0.259 6 N C -0.364 175.324 175.510 0.296 0.000 0.983 6 N CA 0.247 53.497 53.050 0.335 0.000 0.937 6 N CB 1.291 40.026 38.487 0.413 0.000 1.122 6 N HN 0.868 nan 8.380 nan 0.000 0.499 7 G N 2.749 111.729 108.800 0.299 0.000 3.409 7 G HA2 -0.190 3.516 3.960 -0.423 0.000 0.686 7 G HA3 -0.190 3.516 3.960 -0.423 0.000 0.686 7 G C -0.757 174.349 174.900 0.343 0.000 1.017 7 G CA -0.740 44.524 45.100 0.274 0.000 0.854 7 G HN 0.476 nan 8.290 nan 0.000 0.508 8 F N 3.860 123.863 119.950 0.089 0.000 2.983 8 F HA 0.517 4.806 4.527 -0.396 0.000 0.307 8 F C 1.322 177.157 175.800 0.057 0.000 1.218 8 F CA -0.154 57.881 58.000 0.059 0.000 1.323 8 F CB 0.106 39.121 39.000 0.025 0.000 0.989 8 F HN 0.724 nan 8.300 nan 0.000 0.509 9 G N 0.641 109.471 108.800 0.050 0.000 2.546 9 G HA2 0.118 3.824 3.960 -0.423 0.000 0.239 9 G HA3 0.118 3.824 3.960 -0.423 0.000 0.239 9 G C 1.211 176.066 174.900 -0.074 0.000 1.476 9 G CA -0.446 44.656 45.100 0.003 0.000 1.064 9 G HN 0.279 nan 8.290 nan 0.000 0.561 10 R N -0.973 119.521 120.500 -0.010 0.000 2.080 10 R HA -0.077 4.009 4.340 -0.423 0.000 0.236 10 R C 2.588 178.891 176.300 0.005 0.000 1.137 10 R CA 1.515 57.617 56.100 0.003 0.000 0.943 10 R CB -0.556 29.781 30.300 0.062 0.000 0.846 10 R HN 0.478 nan 8.270 nan 0.000 0.431 11 I N 0.196 120.798 120.570 0.052 0.000 2.226 11 I HA -0.181 3.735 4.170 -0.423 0.000 0.245 11 I C 2.609 178.754 176.117 0.047 0.000 1.100 11 I CA 1.556 62.908 61.300 0.088 0.000 1.374 11 I CB -0.715 37.381 38.000 0.160 0.000 1.057 11 I HN 0.318 nan 8.210 nan 0.000 0.413 12 G N 0.613 109.432 108.800 0.030 0.000 2.408 12 G HA2 -0.185 3.521 3.960 -0.423 0.000 0.217 12 G HA3 -0.185 3.521 3.960 -0.423 0.000 0.217 12 G C 1.851 176.679 174.900 -0.121 0.000 1.150 12 G CA 0.349 45.491 45.100 0.069 0.000 0.776 12 G HN 0.290 nan 8.290 nan 0.000 0.542 13 R N 0.074 120.328 120.500 -0.409 0.000 2.090 13 R HA 0.003 4.089 4.340 -0.423 0.000 0.228 13 R C 2.349 178.577 176.300 -0.120 0.000 1.110 13 R CA 1.012 56.812 56.100 -0.499 0.000 0.973 13 R CB -0.234 29.713 30.300 -0.588 0.000 0.869 13 R HN 0.230 nan 8.270 nan 0.000 0.440 14 N N 0.442 119.091 118.700 -0.085 0.000 2.120 14 N HA -0.114 4.372 4.740 -0.423 0.000 0.188 14 N C 1.862 177.329 175.510 -0.072 0.000 1.024 14 N CA 1.033 54.035 53.050 -0.081 0.000 0.852 14 N CB -0.268 38.188 38.487 -0.051 0.000 1.003 14 N HN -0.000 nan 8.380 nan 0.000 0.424 15 V N 0.902 120.801 119.914 -0.025 0.000 2.407 15 V HA -0.190 3.676 4.120 -0.423 0.000 0.248 15 V C 1.975 178.060 176.094 -0.014 0.000 1.055 15 V CA 1.161 63.432 62.300 -0.047 0.000 1.049 15 V CB -0.677 31.146 31.823 -0.001 0.000 0.662 15 V HN 0.156 nan 8.190 nan 0.000 0.455 16 F N 1.164 121.093 119.950 -0.034 0.000 2.102 16 F HA -0.164 4.100 4.527 -0.438 0.000 0.298 16 F C 2.639 178.422 175.800 -0.029 0.000 1.105 16 F CA 1.738 59.757 58.000 0.031 0.000 1.239 16 F CB -0.177 38.931 39.000 0.179 0.000 0.991 16 F HN -0.045 nan 8.300 nan 0.000 0.474 17 R N 0.069 120.613 120.500 0.074 0.000 2.081 17 R HA -0.128 3.958 4.340 -0.423 0.000 0.235 17 R C 2.420 178.623 176.300 -0.162 0.000 1.131 17 R CA 1.212 57.295 56.100 -0.028 0.000 0.960 17 R CB -0.904 29.387 30.300 -0.015 0.000 0.856 17 R HN 0.397 nan 8.270 nan 0.000 0.436 18 A N 1.450 124.115 122.820 -0.259 0.000 1.873 18 A HA -0.068 3.998 4.320 -0.423 0.000 0.215 18 A C 2.432 179.825 177.584 -0.317 0.000 1.186 18 A CA 1.507 53.263 52.037 -0.469 0.000 0.616 18 A CB -0.685 17.804 19.000 -0.851 0.000 0.823 18 A HN 0.370 nan 8.150 nan 0.000 0.442 19 A N 0.039 122.686 122.820 -0.289 0.000 1.927 19 A HA -0.190 3.876 4.320 -0.423 0.000 0.220 19 A C 2.155 179.586 177.584 -0.255 0.000 1.185 19 A CA 1.724 53.605 52.037 -0.261 0.000 0.639 19 A CB -0.801 18.022 19.000 -0.295 0.000 0.820 19 A HN 0.513 nan 8.150 nan 0.000 0.451 20 L N -0.883 120.154 121.223 -0.310 0.000 2.021 20 L HA -0.324 3.762 4.340 -0.423 0.000 0.215 20 L C 2.666 179.455 176.870 -0.135 0.000 1.074 20 L CA 2.357 57.049 54.840 -0.246 0.000 0.760 20 L CB -0.550 41.384 42.059 -0.209 0.000 0.889 20 L HN 0.451 nan 8.230 nan 0.000 0.433 21 K N -0.665 119.674 120.400 -0.101 0.000 2.057 21 K HA -0.114 3.952 4.320 -0.423 0.000 0.206 21 K C 1.076 177.647 176.600 -0.049 0.000 1.050 21 K CA 0.423 56.682 56.287 -0.047 0.000 0.935 21 K CB -0.313 32.191 32.500 0.007 0.000 0.715 21 K HN 0.200 nan 8.250 nan 0.000 0.439 22 N N 1.915 120.573 118.700 -0.070 0.000 2.452 22 N HA -0.003 4.483 4.740 -0.423 0.000 0.266 22 N C -1.882 173.591 175.510 -0.063 0.000 1.175 22 N CA -1.171 51.845 53.050 -0.057 0.000 0.945 22 N CB 1.176 39.627 38.487 -0.060 0.000 1.063 22 N HN -0.014 nan 8.380 nan 0.000 0.472 23 P HA 0.117 nan 4.420 nan 0.000 0.251 23 P C -0.259 177.019 177.300 -0.036 0.000 1.223 23 P CA 0.417 63.493 63.100 -0.039 0.000 0.796 23 P CB 0.686 32.370 31.700 -0.026 0.000 1.068 24 D N 0.262 120.640 120.400 -0.036 0.000 2.367 24 D HA 0.121 4.508 4.640 -0.423 0.000 0.207 24 D C 1.191 177.464 176.300 -0.044 0.000 1.034 24 D CA 0.202 54.182 54.000 -0.034 0.000 0.861 24 D CB 0.612 41.396 40.800 -0.026 0.000 0.943 24 D HN 0.364 nan 8.370 nan 0.000 0.515 25 I N -1.727 118.808 120.570 -0.058 0.000 2.750 25 I HA 0.500 4.416 4.170 -0.423 0.000 0.308 25 I C -0.873 175.198 176.117 -0.076 0.000 1.016 25 I CA -0.642 60.617 61.300 -0.069 0.000 1.098 25 I CB 2.858 40.808 38.000 -0.083 0.000 1.279 25 I HN -0.359 nan 8.210 nan 0.000 0.454 26 E N 4.652 124.811 120.200 -0.069 0.000 2.378 26 E HA 0.304 4.400 4.350 -0.423 0.000 0.282 26 E C -1.819 174.756 176.600 -0.041 0.000 0.910 26 E CA -0.590 55.773 56.400 -0.061 0.000 0.816 26 E CB 2.125 31.803 29.700 -0.036 0.000 1.359 26 E HN 0.632 nan 8.360 nan 0.000 0.397 27 V N 4.627 124.513 119.914 -0.045 0.000 2.470 27 V HA 0.052 3.918 4.120 -0.423 0.000 0.276 27 V C 1.277 177.423 176.094 0.087 0.000 1.040 27 V CA 0.108 62.430 62.300 0.037 0.000 1.008 27 V CB 0.955 32.851 31.823 0.122 0.000 0.990 27 V HN 0.638 nan 8.190 nan 0.000 0.477 28 V N 1.697 121.662 119.914 0.084 0.000 3.645 28 V HA 0.808 4.674 4.120 -0.423 0.000 0.275 28 V C 0.497 176.657 176.094 0.109 0.000 1.356 28 V CA 0.679 63.033 62.300 0.090 0.000 1.051 28 V CB 0.278 32.142 31.823 0.069 0.000 0.828 28 V HN 0.995 nan 8.190 nan 0.000 0.441 29 A N 0.375 123.278 122.820 0.139 0.000 2.589 29 A HA 0.807 4.873 4.320 -0.423 0.000 0.296 29 A C -0.964 176.713 177.584 0.155 0.000 1.062 29 A CA 0.057 52.184 52.037 0.149 0.000 0.686 29 A CB 1.883 21.036 19.000 0.254 0.000 1.282 29 A HN 1.513 nan 8.150 nan 0.000 0.404 30 V N -0.365 119.564 119.914 0.025 0.000 2.914 30 V HA 0.912 4.778 4.120 -0.423 0.000 0.314 30 V C -0.780 175.328 176.094 0.023 0.000 1.084 30 V CA -0.867 61.408 62.300 -0.042 0.000 0.963 30 V CB 1.970 33.452 31.823 -0.568 0.000 1.025 30 V HN 1.109 nan 8.190 nan 0.000 0.432 31 N N 2.119 120.897 118.700 0.130 0.000 2.399 31 N HA 0.577 5.064 4.740 -0.423 0.000 0.280 31 N C -1.509 174.070 175.510 0.115 0.000 1.008 31 N CA -0.285 52.828 53.050 0.105 0.000 0.894 31 N CB 1.678 40.263 38.487 0.163 0.000 1.273 31 N HN 1.045 nan 8.380 nan 0.000 0.486 32 D N 3.325 123.764 120.400 0.065 0.000 2.717 32 D HA 0.171 4.557 4.640 -0.423 0.000 0.223 32 D C 0.083 176.423 176.300 0.067 0.000 1.240 32 D CA -0.401 53.660 54.000 0.102 0.000 0.801 32 D CB 1.457 42.342 40.800 0.140 0.000 1.556 32 D HN 0.295 nan 8.370 nan 0.000 0.462 33 L N 1.529 122.797 121.223 0.075 0.000 2.554 33 L HA 0.104 4.190 4.340 -0.423 0.000 0.226 33 L C 1.346 178.247 176.870 0.051 0.000 1.137 33 L CA 0.910 55.782 54.840 0.053 0.000 0.863 33 L CB -1.399 40.691 42.059 0.051 0.000 0.985 33 L HN 0.337 nan 8.230 nan 0.000 0.451 37 A N 1.260 124.095 122.820 0.024 0.000 2.015 37 A HA -0.121 3.945 4.320 -0.423 0.000 0.219 37 A C 1.637 179.248 177.584 0.046 0.000 1.163 37 A CA 1.818 53.868 52.037 0.021 0.000 0.646 37 A CB -0.933 18.066 19.000 -0.002 0.000 0.806 37 A HN 0.624 nan 8.150 nan 0.000 0.448 38 N N -0.512 118.217 118.700 0.050 0.000 2.080 38 N HA -0.099 4.387 4.740 -0.423 0.000 0.189 38 N C 1.672 177.243 175.510 0.102 0.000 1.036 38 N CA 1.977 55.067 53.050 0.066 0.000 0.846 38 N CB -0.414 38.099 38.487 0.044 0.000 1.015 38 N HN 0.370 nan 8.380 nan 0.000 0.423 39 T N 1.265 115.873 114.554 0.090 0.000 2.746 39 T HA -0.043 4.054 4.350 -0.423 0.000 0.267 39 T C 1.916 176.713 174.700 0.161 0.000 1.039 39 T CA 0.726 62.897 62.100 0.118 0.000 1.142 39 T CB -0.357 68.560 68.868 0.082 0.000 0.866 39 T HN 0.121 nan 8.240 nan 0.000 0.444 40 L N 0.663 121.970 121.223 0.140 0.000 2.042 40 L HA -0.168 3.918 4.340 -0.423 0.000 0.210 40 L C 3.040 180.007 176.870 0.161 0.000 1.076 40 L CA 1.484 56.431 54.840 0.177 0.000 0.749 40 L CB -0.699 41.469 42.059 0.182 0.000 0.893 40 L HN 0.280 nan 8.230 nan 0.000 0.432 41 A N -1.019 121.878 122.820 0.127 0.000 1.930 41 A HA -0.276 3.790 4.320 -0.423 0.000 0.217 41 A C 2.048 179.701 177.584 0.115 0.000 1.175 41 A CA 1.735 53.829 52.037 0.095 0.000 0.627 41 A CB -0.744 18.303 19.000 0.079 0.000 0.815 41 A HN 0.486 nan 8.150 nan 0.000 0.443 42 H N -0.019 119.111 119.070 0.100 0.000 2.321 42 H HA 0.024 4.332 4.556 -0.413 0.000 0.300 42 H C 1.716 177.145 175.328 0.168 0.000 1.087 42 H CA 1.955 58.100 56.048 0.162 0.000 1.319 42 H CB -0.198 29.648 29.762 0.139 0.000 1.379 42 H HN 0.356 nan 8.280 nan 0.000 0.501 43 L N -0.410 120.903 121.223 0.150 0.000 2.275 43 L HA -0.095 3.991 4.340 -0.423 0.000 0.215 43 L C 2.167 179.038 176.870 0.002 0.000 1.119 43 L CA 0.577 55.467 54.840 0.084 0.000 0.790 43 L CB -0.182 41.938 42.059 0.102 0.000 0.919 43 L HN 0.308 nan 8.230 nan 0.000 0.443 44 L N -0.795 120.420 121.223 -0.013 0.000 2.249 44 L HA -0.031 4.055 4.340 -0.423 0.000 0.207 44 L C 2.464 179.284 176.870 -0.084 0.000 1.090 44 L CA 1.379 56.190 54.840 -0.048 0.000 0.802 44 L CB -0.367 41.681 42.059 -0.018 0.000 0.947 44 L HN -0.058 nan 8.230 nan 0.000 0.453 45 K N -0.117 120.180 120.400 -0.171 0.000 1.973 45 K HA -0.079 3.987 4.320 -0.423 0.000 0.212 45 K C -0.221 176.060 176.600 -0.531 0.000 1.047 45 K CA 1.411 57.439 56.287 -0.431 0.000 0.937 45 K CB -0.377 31.702 32.500 -0.702 0.000 0.721 45 K HN 0.251 nan 8.250 nan 0.000 0.440 46 Y N 0.555 120.766 120.300 -0.147 0.000 2.341 46 Y HA 0.318 4.603 4.550 -0.441 0.000 0.337 46 Y C -0.054 175.811 175.900 -0.058 0.000 1.014 46 Y CA -1.161 56.872 58.100 -0.112 0.000 1.111 46 Y CB 1.435 39.769 38.460 -0.210 0.000 1.194 46 Y HN 0.027 nan 8.280 nan 0.000 0.462 47 D N 0.852 121.333 120.400 0.135 0.000 2.896 47 D HA 0.193 4.579 4.640 -0.423 0.000 0.241 47 D C -0.082 176.258 176.300 0.067 0.000 1.188 47 D CA -0.247 53.813 54.000 0.101 0.000 0.879 47 D CB 2.163 43.042 40.800 0.131 0.000 1.553 47 D HN 0.536 nan 8.370 nan 0.000 0.515 48 S N 1.623 117.348 115.700 0.043 0.000 2.469 48 S HA -0.060 4.156 4.470 -0.423 0.000 0.238 48 S C 1.635 176.205 174.600 -0.050 0.000 0.998 48 S CA 0.473 58.682 58.200 0.014 0.000 0.957 48 S CB 0.402 63.619 63.200 0.028 0.000 0.764 48 S HN 0.447 nan 8.310 nan 0.000 0.514 49 V N 0.012 119.845 119.914 -0.135 0.000 2.908 49 V HA 0.091 3.957 4.120 -0.423 0.000 0.240 49 V C 1.341 177.190 176.094 -0.409 0.000 1.117 49 V CA 0.631 62.737 62.300 -0.322 0.000 1.133 49 V CB -0.171 31.374 31.823 -0.463 0.000 0.857 49 V HN 0.482 nan 8.190 nan 0.000 0.478 50 H N 0.192 119.276 119.070 0.023 0.000 2.586 50 H HA 0.457 5.028 4.556 0.026 0.000 0.273 50 H C 1.243 176.584 175.328 0.021 0.000 0.997 50 H CA 0.900 56.961 56.048 0.021 0.000 1.177 50 H CB 0.593 30.371 29.762 0.028 0.000 1.471 50 H HN 0.465 nan 8.280 nan 0.000 0.538 51 G N 1.601 110.454 108.800 0.089 0.000 2.725 51 G HA2 -0.255 3.451 3.960 -0.423 0.000 0.220 51 G HA3 -0.255 3.451 3.960 -0.423 0.000 0.220 51 G C -0.452 174.493 174.900 0.075 0.000 1.357 51 G CA -0.786 44.362 45.100 0.081 0.000 0.866 51 G HN 0.327 nan 8.290 nan 0.000 0.548 52 R N -0.661 119.868 120.500 0.048 0.000 2.442 52 R HA 0.370 4.457 4.340 -0.423 0.000 0.291 52 R C 0.655 176.921 176.300 -0.058 0.000 1.069 52 R CA -0.639 55.432 56.100 -0.049 0.000 1.022 52 R CB 0.649 30.925 30.300 -0.040 0.000 0.976 52 R HN 0.605 nan 8.270 nan 0.000 0.443 53 L N 2.808 123.965 121.223 -0.110 0.000 2.455 53 L HA -0.011 4.075 4.340 -0.423 0.000 0.272 53 L C -0.186 176.658 176.870 -0.043 0.000 1.174 53 L CA 0.546 55.357 54.840 -0.048 0.000 0.869 53 L CB 0.589 42.625 42.059 -0.038 0.000 1.130 53 L HN 0.483 nan 8.230 nan 0.000 0.474 54 D N 4.572 124.964 120.400 -0.013 0.000 2.517 54 D HA 0.597 4.983 4.640 -0.423 0.000 0.220 54 D C -0.809 175.490 176.300 -0.001 0.000 1.158 54 D CA 0.635 54.629 54.000 -0.009 0.000 0.992 54 D CB -0.043 40.756 40.800 -0.002 0.000 1.058 54 D HN 0.815 nan 8.370 nan 0.000 0.516 55 A N 2.640 125.458 122.820 -0.003 0.000 2.586 55 A HA 0.332 4.399 4.320 -0.423 0.000 0.296 55 A C -0.928 176.660 177.584 0.006 0.000 1.040 55 A CA -0.863 51.183 52.037 0.016 0.000 0.701 55 A CB 1.049 20.080 19.000 0.052 0.000 1.277 55 A HN 0.259 nan 8.150 nan 0.000 0.413 56 E N 0.905 121.115 120.200 0.017 0.000 2.200 56 E HA 0.547 4.643 4.350 -0.423 0.000 0.283 56 E C -1.113 175.501 176.600 0.024 0.000 1.015 56 E CA -0.245 56.161 56.400 0.011 0.000 0.819 56 E CB 1.439 31.147 29.700 0.014 0.000 1.081 56 E HN 0.462 nan 8.360 nan 0.000 0.397 57 V N 3.206 123.127 119.914 0.011 0.000 2.604 57 V HA 0.468 4.334 4.120 -0.423 0.000 0.305 57 V C -0.109 175.997 176.094 0.020 0.000 1.043 57 V CA -0.468 61.843 62.300 0.018 0.000 0.888 57 V CB 1.692 33.512 31.823 -0.005 0.000 0.995 57 V HN 0.834 nan 8.190 nan 0.000 0.429 58 S N 2.880 118.595 115.700 0.026 0.000 2.727 58 S HA 0.834 5.050 4.470 -0.423 0.000 0.278 58 S C -1.292 173.322 174.600 0.023 0.000 1.186 58 S CA -0.845 57.373 58.200 0.030 0.000 0.836 58 S CB 1.976 65.194 63.200 0.029 0.000 1.186 58 S HN 0.520 nan 8.310 nan 0.000 0.499 59 V N 1.871 121.799 119.914 0.024 0.000 2.531 59 V HA 0.596 4.462 4.120 -0.423 0.000 0.301 59 V C -0.852 175.249 176.094 0.013 0.000 1.034 59 V CA -0.667 61.643 62.300 0.016 0.000 0.865 59 V CB 1.513 33.349 31.823 0.021 0.000 0.995 59 V HN 0.909 nan 8.190 nan 0.000 0.424 60 N N 3.276 121.980 118.700 0.007 0.000 2.898 60 N HA 0.453 4.939 4.740 -0.423 0.000 0.245 60 N C 0.796 176.306 175.510 0.001 0.000 1.185 60 N CA 1.123 54.176 53.050 0.005 0.000 0.879 60 N CB 1.292 39.782 38.487 0.006 0.000 1.157 60 N HN 1.033 nan 8.380 nan 0.000 0.503 61 G N 3.275 112.076 108.800 0.002 0.000 3.274 61 G HA2 -0.372 3.334 3.960 -0.423 0.000 0.313 61 G HA3 -0.372 3.334 3.960 -0.423 0.000 0.313 61 G C 0.725 175.623 174.900 -0.003 0.000 1.295 61 G CA 0.375 45.475 45.100 -0.000 0.000 1.004 61 G HN 0.588 nan 8.290 nan 0.000 0.614 62 N N 1.562 120.256 118.700 -0.010 0.000 2.197 62 N HA 0.089 4.575 4.740 -0.423 0.000 0.201 62 N C -0.014 175.480 175.510 -0.027 0.000 1.148 62 N CA -0.191 52.849 53.050 -0.016 0.000 0.883 62 N CB 0.222 38.698 38.487 -0.018 0.000 1.012 62 N HN 0.395 nan 8.380 nan 0.000 0.507 63 N N 0.999 119.683 118.700 -0.026 0.000 2.458 63 N HA 0.367 4.853 4.740 -0.423 0.000 0.271 63 N C -0.353 175.135 175.510 -0.035 0.000 1.210 63 N CA -0.143 52.884 53.050 -0.037 0.000 0.978 63 N CB 1.431 39.904 38.487 -0.024 0.000 1.206 63 N HN -0.026 nan 8.380 nan 0.000 0.536 64 L N 0.299 121.489 121.223 -0.055 0.000 2.334 64 L HA 0.567 4.653 4.340 -0.423 0.000 0.275 64 L C -0.379 176.487 176.870 -0.008 0.000 1.036 64 L CA -1.031 53.781 54.840 -0.046 0.000 0.807 64 L CB 1.454 43.445 42.059 -0.113 0.000 1.231 64 L HN 0.027 nan 8.230 nan 0.000 0.438 65 V N 2.979 122.900 119.914 0.012 0.000 2.407 65 V HA 0.399 4.266 4.120 -0.423 0.000 0.291 65 V C -0.339 175.787 176.094 0.054 0.000 1.018 65 V CA -0.549 61.772 62.300 0.033 0.000 0.842 65 V CB 1.924 33.763 31.823 0.026 0.000 0.996 65 V HN 0.447 nan 8.190 nan 0.000 0.426 66 V N 3.982 123.951 119.914 0.091 0.000 2.380 66 V HA 0.430 4.296 4.120 -0.423 0.000 0.286 66 V C 0.411 176.563 176.094 0.096 0.000 1.015 66 V CA -0.781 61.598 62.300 0.133 0.000 0.834 66 V CB 0.815 32.812 31.823 0.290 0.000 1.009 66 V HN 1.030 nan 8.190 nan 0.000 0.428 67 N N 3.877 122.615 118.700 0.063 0.000 2.735 67 N HA -0.247 4.239 4.740 -0.423 0.000 0.248 67 N C 1.179 176.708 175.510 0.032 0.000 1.083 67 N CA 0.710 53.784 53.050 0.039 0.000 0.703 67 N CB -0.767 37.739 38.487 0.031 0.000 1.005 67 N HN 1.348 nan 8.380 nan 0.000 0.550 68 G N -0.713 108.107 108.800 0.033 0.000 2.358 68 G HA2 -0.333 3.373 3.960 -0.423 0.000 0.224 68 G HA3 -0.333 3.373 3.960 -0.423 0.000 0.224 68 G C -0.134 174.785 174.900 0.031 0.000 1.073 68 G CA 0.344 45.461 45.100 0.027 0.000 0.635 68 G HN 0.247 nan 8.290 nan 0.000 0.509 69 K N 2.031 122.455 120.400 0.040 0.000 2.349 69 K HA 0.345 4.411 4.320 -0.423 0.000 0.289 69 K C 0.084 176.716 176.600 0.054 0.000 1.064 69 K CA -0.279 56.035 56.287 0.045 0.000 0.947 69 K CB 1.607 34.137 32.500 0.050 0.000 1.007 69 K HN 0.639 nan 8.250 nan 0.000 0.478 70 E N 3.917 124.139 120.200 0.038 0.000 2.217 70 E HA 0.060 4.156 4.350 -0.423 0.000 0.279 70 E C -0.488 176.133 176.600 0.034 0.000 1.068 70 E CA -0.538 55.879 56.400 0.029 0.000 0.882 70 E CB 0.424 30.134 29.700 0.017 0.000 1.039 70 E HN 0.282 nan 8.360 nan 0.000 0.418 71 I N 6.558 127.146 120.570 0.030 0.000 2.312 71 I HA 0.188 4.104 4.170 -0.423 0.000 0.291 71 I C 0.487 176.595 176.117 -0.014 0.000 1.031 71 I CA -0.662 60.654 61.300 0.028 0.000 1.293 71 I CB 0.393 38.404 38.000 0.018 0.000 1.403 71 I HN 0.597 nan 8.210 nan 0.000 0.484 72 I N 6.419 126.991 120.570 0.002 0.000 2.648 72 I HA 0.037 3.953 4.170 -0.423 0.000 0.284 72 I C 0.112 176.201 176.117 -0.048 0.000 1.153 72 I CA 0.061 61.351 61.300 -0.017 0.000 1.426 72 I CB 0.645 38.647 38.000 0.003 0.000 1.381 72 I HN 0.186 nan 8.210 nan 0.000 0.571 73 V N 7.396 127.268 119.914 -0.071 0.000 2.304 73 V HA 0.244 4.111 4.120 -0.423 0.000 0.278 73 V C 0.189 176.240 176.094 -0.073 0.000 1.018 73 V CA -0.862 61.378 62.300 -0.099 0.000 0.814 73 V CB 0.663 32.412 31.823 -0.123 0.000 1.021 73 V HN 0.671 nan 8.190 nan 0.000 0.440 74 K N 2.756 123.111 120.400 -0.075 0.000 2.117 74 K HA 0.825 4.891 4.320 -0.423 0.000 0.240 74 K C 0.193 176.758 176.600 -0.057 0.000 1.031 74 K CA -0.311 55.923 56.287 -0.089 0.000 0.909 74 K CB 1.059 33.464 32.500 -0.160 0.000 1.097 74 K HN 0.665 nan 8.250 nan 0.000 0.492 75 A N 1.816 124.603 122.820 -0.055 0.000 3.464 75 A HA 0.140 4.206 4.320 -0.423 0.000 0.243 75 A C -1.181 176.391 177.584 -0.020 0.000 1.100 75 A CA -0.687 51.338 52.037 -0.020 0.000 0.957 75 A CB 0.258 19.251 19.000 -0.012 0.000 1.340 75 A HN 0.492 nan 8.150 nan 0.000 0.645 76 E N 0.155 120.336 120.200 -0.031 0.000 2.191 76 E HA 0.345 4.441 4.350 -0.423 0.000 0.278 76 E C 0.606 177.218 176.600 0.019 0.000 0.972 76 E CA -0.617 55.763 56.400 -0.035 0.000 0.804 76 E CB 2.016 31.658 29.700 -0.096 0.000 1.110 76 E HN 0.534 nan 8.360 nan 0.000 0.394 77 R N 0.898 121.418 120.500 0.032 0.000 2.161 77 R HA -0.016 4.070 4.340 -0.423 0.000 0.213 77 R C -0.021 176.350 176.300 0.119 0.000 1.055 77 R CA 0.643 56.795 56.100 0.086 0.000 0.996 77 R CB 0.491 30.828 30.300 0.062 0.000 0.901 77 R HN 0.349 nan 8.270 nan 0.000 0.456 78 D N -0.419 119.994 120.400 0.020 0.000 2.425 78 D HA 0.147 4.533 4.640 -0.423 0.000 0.240 78 D C -1.867 174.314 176.300 -0.198 0.000 1.080 78 D CA -2.402 51.560 54.000 -0.063 0.000 0.836 78 D CB 2.055 42.824 40.800 -0.051 0.000 1.125 78 D HN -0.102 nan 8.370 nan 0.000 0.525 79 P HA -0.177 nan 4.420 nan 0.000 0.216 79 P C 0.817 177.911 177.300 -0.344 0.000 1.150 79 P CA 1.133 63.933 63.100 -0.500 0.000 0.843 79 P CB 0.493 31.545 31.700 -1.080 0.000 0.787 80 E N 0.058 120.097 120.200 -0.268 0.000 2.171 80 E HA -0.203 3.893 4.350 -0.423 0.000 0.197 80 E C 1.407 177.914 176.600 -0.155 0.000 0.997 80 E CA 1.303 57.602 56.400 -0.168 0.000 0.810 80 E CB -0.828 28.800 29.700 -0.120 0.000 0.738 80 E HN 0.516 nan 8.360 nan 0.000 0.467 81 N N 0.270 118.866 118.700 -0.173 0.000 2.398 81 N HA 0.048 4.534 4.740 -0.423 0.000 0.188 81 N C 1.135 176.494 175.510 -0.251 0.000 1.122 81 N CA -0.058 52.891 53.050 -0.168 0.000 0.866 81 N CB 0.190 38.601 38.487 -0.128 0.000 0.970 81 N HN 0.067 nan 8.380 nan 0.000 0.462 82 L N 0.501 121.496 121.223 -0.380 0.000 2.551 82 L HA 0.151 4.237 4.340 -0.423 0.000 0.228 82 L C 0.813 177.292 176.870 -0.652 0.000 1.153 82 L CA -0.248 54.189 54.840 -0.672 0.000 0.851 82 L CB -0.469 40.939 42.059 -1.086 0.000 0.959 82 L HN 0.067 nan 8.230 nan 0.000 0.451 83 A N -0.488 122.115 122.820 -0.362 0.000 2.261 83 A HA -0.235 3.831 4.320 -0.423 0.000 0.282 83 A C 0.873 178.382 177.584 -0.125 0.000 1.403 83 A CA 0.883 52.808 52.037 -0.186 0.000 0.753 83 A CB -2.110 16.805 19.000 -0.143 0.000 1.125 83 A HN 0.677 nan 8.150 nan 0.000 0.358 84 W N -0.180 121.127 121.300 0.012 0.000 2.388 84 W HA 0.060 4.465 4.660 -0.425 0.000 0.294 84 W C 2.251 178.772 176.519 0.003 0.000 1.212 84 W CA 0.880 58.233 57.345 0.014 0.000 1.271 84 W CB -0.305 29.172 29.460 0.030 0.000 1.126 84 W HN 0.746 nan 8.180 nan 0.000 0.535 85 G N 1.289 110.214 108.800 0.208 0.000 2.553 85 G HA2 -0.338 3.369 3.960 -0.423 0.000 0.218 85 G HA3 -0.338 3.369 3.960 -0.423 0.000 0.218 85 G C 1.197 176.144 174.900 0.078 0.000 1.195 85 G CA 1.501 46.670 45.100 0.115 0.000 0.779 85 G HN 0.372 nan 8.290 nan 0.000 0.577 86 E N 0.680 120.911 120.200 0.051 0.000 2.160 86 E HA -0.135 3.961 4.350 -0.423 0.000 0.195 86 E C 2.479 179.103 176.600 0.039 0.000 0.991 86 E CA 1.229 57.647 56.400 0.030 0.000 0.810 86 E CB -0.319 29.384 29.700 0.005 0.000 0.742 86 E HN 0.800 nan 8.360 nan 0.000 0.466 87 I N -2.728 117.881 120.570 0.065 0.000 3.578 87 I HA 0.308 4.224 4.170 -0.423 0.000 0.295 87 I C 1.194 177.360 176.117 0.082 0.000 1.280 87 I CA 0.474 61.819 61.300 0.074 0.000 1.347 87 I CB 0.049 38.102 38.000 0.088 0.000 1.051 87 I HN 0.069 nan 8.210 nan 0.000 0.460 88 G N 1.947 110.799 108.800 0.087 0.000 2.171 88 G HA2 -0.197 3.509 3.960 -0.423 0.000 0.238 88 G HA3 -0.197 3.509 3.960 -0.423 0.000 0.238 88 G C -0.035 174.905 174.900 0.066 0.000 1.039 88 G CA 0.085 45.224 45.100 0.065 0.000 0.759 88 G HN 0.272 nan 8.290 nan 0.000 0.501 89 V N 0.834 120.815 119.914 0.112 0.000 2.408 89 V HA 0.258 4.124 4.120 -0.423 0.000 0.267 89 V C 1.070 177.153 176.094 -0.017 0.000 1.047 89 V CA 0.234 62.563 62.300 0.049 0.000 0.937 89 V CB 1.380 33.278 31.823 0.125 0.000 0.999 89 V HN 0.348 nan 8.190 nan 0.000 0.472 90 D N 3.918 124.285 120.400 -0.055 0.000 2.216 90 D HA 0.204 4.590 4.640 -0.423 0.000 0.208 90 D C 0.494 176.723 176.300 -0.118 0.000 0.960 90 D CA 1.111 55.074 54.000 -0.061 0.000 0.861 90 D CB 0.545 41.322 40.800 -0.039 0.000 0.985 90 D HN 0.423 nan 8.370 nan 0.000 0.493 91 I N 0.979 121.449 120.570 -0.167 0.000 2.474 91 I HA 0.261 4.177 4.170 -0.423 0.000 0.294 91 I C -0.717 175.182 176.117 -0.364 0.000 1.005 91 I CA -0.819 60.354 61.300 -0.212 0.000 1.113 91 I CB 2.894 40.806 38.000 -0.147 0.000 1.289 91 I HN -0.398 nan 8.210 nan 0.000 0.436 92 V N 6.557 126.210 119.914 -0.434 0.000 2.444 92 V HA 0.271 4.137 4.120 -0.423 0.000 0.294 92 V C -0.035 175.817 176.094 -0.402 0.000 1.022 92 V CA -0.748 61.166 62.300 -0.643 0.000 0.850 92 V CB 2.038 33.223 31.823 -1.063 0.000 0.992 92 V HN 0.395 nan 8.190 nan 0.000 0.426 93 V N 4.218 123.953 119.914 -0.297 0.000 2.387 93 V HA 0.218 4.085 4.120 -0.423 0.000 0.260 93 V C 0.382 176.416 176.094 -0.100 0.000 1.054 93 V CA -0.259 61.953 62.300 -0.145 0.000 0.967 93 V CB 1.134 32.912 31.823 -0.074 0.000 1.036 93 V HN 0.944 nan 8.190 nan 0.000 0.481 94 E N 4.407 124.574 120.200 -0.054 0.000 2.001 94 E HA 0.203 4.299 4.350 -0.423 0.000 0.279 94 E C 0.772 177.455 176.600 0.139 0.000 1.045 94 E CA 0.010 56.451 56.400 0.069 0.000 0.833 94 E CB 0.710 30.492 29.700 0.136 0.000 1.077 94 E HN 0.660 nan 8.360 nan 0.000 0.397 95 S N 1.412 117.208 115.700 0.160 0.000 2.602 95 S HA 0.002 4.219 4.470 -0.423 0.000 0.240 95 S C 1.276 175.973 174.600 0.162 0.000 0.992 95 S CA 0.187 58.483 58.200 0.159 0.000 0.971 95 S CB -0.124 63.166 63.200 0.149 0.000 0.855 95 S HN 0.489 nan 8.310 nan 0.000 0.481 96 T N -1.762 112.907 114.554 0.192 0.000 2.896 96 T HA 0.345 4.441 4.350 -0.423 0.000 0.263 96 T C 1.838 176.577 174.700 0.066 0.000 1.050 96 T CA 1.146 63.334 62.100 0.147 0.000 1.140 96 T CB -0.953 68.027 68.868 0.186 0.000 0.877 96 T HN 1.368 nan 8.240 nan 0.000 0.457 97 G N 1.216 110.055 108.800 0.064 0.000 2.132 97 G HA2 -0.228 3.478 3.960 -0.423 0.000 0.234 97 G HA3 -0.228 3.478 3.960 -0.423 0.000 0.234 97 G C 0.940 175.793 174.900 -0.077 0.000 0.989 97 G CA 0.299 45.408 45.100 0.016 0.000 0.676 97 G HN 0.544 nan 8.290 nan 0.000 0.522 98 R N -1.194 119.182 120.500 -0.207 0.000 2.279 98 R HA 0.296 4.382 4.340 -0.423 0.000 0.195 98 R C 0.251 176.136 176.300 -0.691 0.000 0.905 98 R CA 0.459 56.250 56.100 -0.516 0.000 1.044 98 R CB 0.267 30.072 30.300 -0.825 0.000 1.056 98 R HN 0.380 nan 8.270 nan 0.000 0.535 99 F N 0.585 120.591 119.950 0.093 0.000 2.739 99 F HA 0.180 4.452 4.527 -0.424 0.000 0.345 99 F C 1.394 177.255 175.800 0.101 0.000 1.373 99 F CA -0.426 57.633 58.000 0.099 0.000 1.160 99 F CB 0.644 39.720 39.000 0.127 0.000 1.137 99 F HN -0.129 nan 8.300 nan 0.000 0.524 100 T N -3.121 111.521 114.554 0.146 0.000 3.043 100 T HA 0.060 4.156 4.350 -0.423 0.000 0.263 100 T C 0.815 175.583 174.700 0.114 0.000 1.094 100 T CA 0.333 62.504 62.100 0.118 0.000 1.127 100 T CB -0.076 68.830 68.868 0.064 0.000 0.905 100 T HN 0.142 nan 8.240 nan 0.000 0.490 101 K N 1.277 121.746 120.400 0.115 0.000 2.249 101 K HA 0.345 4.411 4.320 -0.423 0.000 0.280 101 K C 1.278 177.952 176.600 0.123 0.000 1.033 101 K CA -0.715 55.632 56.287 0.100 0.000 0.946 101 K CB 1.166 33.716 32.500 0.083 0.000 1.005 101 K HN -0.023 nan 8.250 nan 0.000 0.469 102 R N 2.094 122.656 120.500 0.104 0.000 2.133 102 R HA -0.287 3.799 4.340 -0.423 0.000 0.245 102 R C 1.100 177.465 176.300 0.108 0.000 1.137 102 R CA 2.222 58.386 56.100 0.106 0.000 0.947 102 R CB 0.013 30.366 30.300 0.088 0.000 0.865 102 R HN 0.627 nan 8.270 nan 0.000 0.437 103 E N 0.257 120.513 120.200 0.093 0.000 2.118 103 E HA -0.172 3.924 4.350 -0.423 0.000 0.195 103 E C 1.695 178.348 176.600 0.088 0.000 0.992 103 E CA 1.604 58.053 56.400 0.081 0.000 0.804 103 E CB -0.195 29.546 29.700 0.069 0.000 0.741 103 E HN 0.420 nan 8.360 nan 0.000 0.458 104 D N 0.055 120.534 120.400 0.132 0.000 2.085 104 D HA -0.033 4.353 4.640 -0.423 0.000 0.199 104 D C 1.928 178.291 176.300 0.105 0.000 0.981 104 D CA 1.545 55.654 54.000 0.182 0.000 0.834 104 D CB -0.488 40.529 40.800 0.361 0.000 0.992 104 D HN 0.195 nan 8.370 nan 0.000 0.457 105 A N 1.141 124.075 122.820 0.191 0.000 1.978 105 A HA -0.072 3.994 4.320 -0.423 0.000 0.220 105 A C 2.215 179.902 177.584 0.172 0.000 1.170 105 A CA 2.003 54.173 52.037 0.220 0.000 0.636 105 A CB -0.609 18.541 19.000 0.250 0.000 0.810 105 A HN 0.232 nan 8.150 nan 0.000 0.448 106 A N -0.292 122.596 122.820 0.114 0.000 2.172 106 A HA -0.078 3.988 4.320 -0.423 0.000 0.216 106 A C 1.916 179.524 177.584 0.040 0.000 1.154 106 A CA 1.407 53.500 52.037 0.093 0.000 0.701 106 A CB -0.392 18.661 19.000 0.088 0.000 0.789 106 A HN 0.580 nan 8.150 nan 0.000 0.465 107 K N -0.697 119.677 120.400 -0.044 0.000 2.209 107 K HA -0.139 3.928 4.320 -0.423 0.000 0.204 107 K C 1.439 177.968 176.600 -0.118 0.000 1.048 107 K CA 1.241 57.450 56.287 -0.130 0.000 0.940 107 K CB -0.263 32.089 32.500 -0.246 0.000 0.729 107 K HN 0.646 nan 8.250 nan 0.000 0.451 108 H N 0.427 119.530 119.070 0.055 0.000 2.495 108 H HA 0.014 4.316 4.556 -0.422 0.000 0.287 108 H C 2.045 177.467 175.328 0.157 0.000 1.033 108 H CA 0.772 56.935 56.048 0.192 0.000 1.307 108 H CB 0.135 29.995 29.762 0.164 0.000 1.401 108 H HN 0.155 nan 8.280 nan 0.000 0.555 109 L N 0.460 121.788 121.223 0.174 0.000 2.156 109 L HA -0.109 3.977 4.340 -0.423 0.000 0.208 109 L C 2.196 179.107 176.870 0.069 0.000 1.095 109 L CA 0.973 55.865 54.840 0.086 0.000 0.770 109 L CB -0.227 41.855 42.059 0.039 0.000 0.914 109 L HN 0.240 nan 8.230 nan 0.000 0.439 110 E N 0.417 120.652 120.200 0.059 0.000 2.150 110 E HA -0.142 3.954 4.350 -0.423 0.000 0.193 110 E C 1.953 178.577 176.600 0.039 0.000 0.985 110 E CA 1.024 57.441 56.400 0.030 0.000 0.814 110 E CB -0.044 29.655 29.700 -0.001 0.000 0.752 110 E HN 0.447 nan 8.360 nan 0.000 0.466 111 A N 0.072 122.943 122.820 0.086 0.000 2.251 111 A HA 0.317 4.383 4.320 -0.423 0.000 0.209 111 A C 1.511 179.182 177.584 0.145 0.000 1.187 111 A CA 0.734 52.814 52.037 0.070 0.000 0.823 111 A CB 0.032 19.021 19.000 -0.018 0.000 0.846 111 A HN 0.317 nan 8.150 nan 0.000 0.486 112 G N -2.432 106.462 108.800 0.157 0.000 2.175 112 G HA2 0.202 3.908 3.960 -0.423 0.000 0.182 112 G HA3 0.202 3.908 3.960 -0.423 0.000 0.182 112 G C 0.295 175.281 174.900 0.144 0.000 1.003 112 G CA 0.024 45.206 45.100 0.136 0.000 0.666 112 G HN 1.410 nan 8.290 nan 0.000 0.506 113 A N -0.031 122.889 122.820 0.167 0.000 2.302 113 A HA 0.797 4.863 4.320 -0.423 0.000 0.285 113 A C 1.192 178.768 177.584 -0.013 0.000 1.105 113 A CA 0.414 52.476 52.037 0.041 0.000 0.816 113 A CB 0.646 19.593 19.000 -0.088 0.000 1.067 113 A HN 0.227 nan 8.150 nan 0.000 0.489 114 K N 0.145 120.517 120.400 -0.047 0.000 2.202 114 K HA 0.104 4.170 4.320 -0.423 0.000 0.201 114 K C -0.165 176.401 176.600 -0.056 0.000 1.051 114 K CA 0.752 56.998 56.287 -0.067 0.000 0.977 114 K CB 0.039 32.516 32.500 -0.039 0.000 0.792 114 K HN 0.443 nan 8.250 nan 0.000 0.469 115 K N 0.970 121.349 120.400 -0.035 0.000 2.477 115 K HA 0.437 4.503 4.320 -0.423 0.000 0.255 115 K C -1.042 175.531 176.600 -0.046 0.000 0.952 115 K CA -0.753 55.544 56.287 0.016 0.000 0.826 115 K CB 2.755 35.277 32.500 0.037 0.000 1.331 115 K HN -0.242 nan 8.250 nan 0.000 0.437 116 V N 2.878 122.793 119.914 0.002 0.000 2.588 116 V HA 0.511 4.377 4.120 -0.423 0.000 0.304 116 V C -0.386 175.703 176.094 -0.009 0.000 1.042 116 V CA -0.849 61.421 62.300 -0.050 0.000 0.877 116 V CB 1.916 33.748 31.823 0.015 0.000 0.996 116 V HN 0.586 nan 8.190 nan 0.000 0.425 117 I N 5.581 126.121 120.570 -0.050 0.000 2.355 117 I HA 0.460 4.376 4.170 -0.423 0.000 0.288 117 I C -0.470 175.651 176.117 0.007 0.000 0.999 117 I CA -0.291 60.995 61.300 -0.024 0.000 1.163 117 I CB 1.559 39.522 38.000 -0.061 0.000 1.316 117 I HN 0.436 nan 8.210 nan 0.000 0.454 118 I N 5.679 126.281 120.570 0.053 0.000 2.301 118 I HA 0.110 4.026 4.170 -0.423 0.000 0.292 118 I C 0.714 176.904 176.117 0.122 0.000 1.046 118 I CA -0.129 61.228 61.300 0.095 0.000 1.282 118 I CB 1.078 39.145 38.000 0.111 0.000 1.409 118 I HN 0.594 nan 8.210 nan 0.000 0.484 119 S N 5.386 121.177 115.700 0.152 0.000 3.983 119 S HA 0.740 4.956 4.470 -0.423 0.000 0.194 119 S C -0.009 174.767 174.600 0.294 0.000 1.464 119 S CA -0.426 57.943 58.200 0.281 0.000 1.021 119 S CB -0.130 63.227 63.200 0.262 0.000 1.424 119 S HN 0.795 nan 8.310 nan 0.000 0.473 120 A N 1.445 124.390 122.820 0.207 0.000 2.522 120 A HA 0.712 4.778 4.320 -0.423 0.000 0.294 120 A C -3.268 174.363 177.584 0.078 0.000 1.001 120 A CA -1.351 50.744 52.037 0.095 0.000 0.642 120 A CB -0.091 18.954 19.000 0.074 0.000 1.326 120 A HN 0.376 nan 8.150 nan 0.000 0.435 121 P HA 0.371 nan 4.420 nan 0.000 0.272 121 P C -0.971 176.355 177.300 0.043 0.000 1.248 121 P CA 0.139 63.258 63.100 0.031 0.000 0.799 121 P CB 0.296 32.001 31.700 0.007 0.000 0.997 122 K N 1.440 121.870 120.400 0.050 0.000 2.553 122 K HA 0.223 4.289 4.320 -0.423 0.000 0.250 122 K C -0.584 176.045 176.600 0.049 0.000 0.953 122 K CA -0.559 55.753 56.287 0.042 0.000 0.800 122 K CB 1.052 33.575 32.500 0.039 0.000 1.243 122 K HN 0.450 nan 8.250 nan 0.000 0.435 123 N N 1.614 120.338 118.700 0.041 0.000 2.740 123 N HA -0.175 4.312 4.740 -0.423 0.000 0.248 123 N C 0.054 175.597 175.510 0.055 0.000 1.062 123 N CA 1.025 54.101 53.050 0.044 0.000 0.704 123 N CB -0.443 38.071 38.487 0.045 0.000 0.968 123 N HN 0.725 nan 8.380 nan 0.000 0.547 124 E N 0.353 120.584 120.200 0.052 0.000 2.345 124 E HA 0.209 4.306 4.350 -0.423 0.000 0.259 124 E C 0.497 177.132 176.600 0.059 0.000 1.117 124 E CA -0.267 56.170 56.400 0.063 0.000 0.913 124 E CB 0.765 30.499 29.700 0.056 0.000 1.057 124 E HN -0.080 nan 8.360 nan 0.000 0.432 125 D N 0.510 120.959 120.400 0.082 0.000 2.117 125 D HA 0.067 4.453 4.640 -0.423 0.000 0.197 125 D C 0.599 176.898 176.300 -0.002 0.000 0.987 125 D CA 1.237 55.305 54.000 0.114 0.000 0.829 125 D CB 0.162 41.082 40.800 0.199 0.000 0.961 125 D HN 0.471 nan 8.370 nan 0.000 0.460 126 I N -1.109 119.414 120.570 -0.079 0.000 2.785 126 I HA 0.084 4.000 4.170 -0.423 0.000 0.293 126 I C -1.487 174.584 176.117 -0.077 0.000 1.446 126 I CA -0.291 60.897 61.300 -0.187 0.000 1.028 126 I CB 2.284 39.944 38.000 -0.566 0.000 1.349 126 I HN -0.359 nan 8.210 nan 0.000 0.438 127 T N 7.535 122.053 114.554 -0.060 0.000 2.743 127 T HA 0.600 4.697 4.350 -0.423 0.000 0.292 127 T C -0.373 174.304 174.700 -0.038 0.000 0.972 127 T CA -0.081 62.003 62.100 -0.027 0.000 0.967 127 T CB 0.282 69.143 68.868 -0.012 0.000 0.926 127 T HN 0.253 nan 8.240 nan 0.000 0.459 128 I N 3.244 123.797 120.570 -0.029 0.000 2.474 128 I HA 0.484 4.400 4.170 -0.423 0.000 0.294 128 I C -0.595 175.501 176.117 -0.036 0.000 1.005 128 I CA -1.045 60.230 61.300 -0.042 0.000 1.113 128 I CB 2.176 40.146 38.000 -0.051 0.000 1.289 128 I HN 0.232 nan 8.210 nan 0.000 0.436 129 V N 6.619 126.505 119.914 -0.047 0.000 2.349 129 V HA 0.256 4.123 4.120 -0.423 0.000 0.284 129 V C 0.094 176.145 176.094 -0.072 0.000 1.014 129 V CA -0.631 61.645 62.300 -0.040 0.000 0.826 129 V CB 1.441 33.244 31.823 -0.033 0.000 1.009 129 V HN 0.665 nan 8.190 nan 0.000 0.431 130 M N 4.730 124.281 119.600 -0.082 0.000 2.390 130 M HA 0.438 4.664 4.480 -0.423 0.000 0.353 130 M C 1.151 177.398 176.300 -0.088 0.000 1.623 130 M CA 1.858 57.084 55.300 -0.122 0.000 1.065 130 M CB -0.238 32.291 32.600 -0.118 0.000 2.025 130 M HN 0.995 nan 8.290 nan 0.000 0.461 131 G N 2.507 111.240 108.800 -0.111 0.000 2.213 131 G HA2 -0.195 3.511 3.960 -0.423 0.000 0.226 131 G HA3 -0.195 3.511 3.960 -0.423 0.000 0.226 131 G C 0.302 175.169 174.900 -0.056 0.000 0.992 131 G CA 0.167 45.224 45.100 -0.071 0.000 0.632 131 G HN 0.654 nan 8.290 nan 0.000 0.511 132 V N 0.766 120.643 119.914 -0.063 0.000 2.911 132 V HA 0.244 4.111 4.120 -0.423 0.000 0.237 132 V C 1.397 177.461 176.094 -0.049 0.000 1.156 132 V CA 1.660 63.930 62.300 -0.050 0.000 1.180 132 V CB 0.255 32.048 31.823 -0.050 0.000 0.932 132 V HN 0.708 nan 8.190 nan 0.000 0.483 133 N N 0.530 119.194 118.700 -0.062 0.000 2.475 133 N HA -0.021 4.465 4.740 -0.423 0.000 0.272 133 N C 1.255 176.740 175.510 -0.042 0.000 1.482 133 N CA -0.042 52.984 53.050 -0.040 0.000 0.863 133 N CB 0.125 38.594 38.487 -0.030 0.000 1.400 133 N HN 0.459 nan 8.380 nan 0.000 0.489 134 Q N 1.128 120.859 119.800 -0.114 0.000 2.369 134 Q HA -0.140 3.946 4.340 -0.423 0.000 0.206 134 Q C 0.690 176.723 176.000 0.054 0.000 0.963 134 Q CA 1.364 57.060 55.803 -0.178 0.000 0.894 134 Q CB -0.462 27.899 28.738 -0.628 0.000 0.965 134 Q HN 0.597 nan 8.270 nan 0.000 0.475 135 D N 0.726 121.167 120.400 0.068 0.000 2.219 135 D HA -0.149 4.237 4.640 -0.423 0.000 0.205 135 D C 0.970 177.377 176.300 0.179 0.000 0.970 135 D CA 0.576 54.674 54.000 0.163 0.000 0.851 135 D CB -0.009 40.846 40.800 0.091 0.000 0.943 135 D HN 0.076 nan 8.370 nan 0.000 0.488 136 K N 0.228 120.713 120.400 0.142 0.000 2.555 136 K HA -0.047 4.019 4.320 -0.423 0.000 0.193 136 K C 0.860 177.603 176.600 0.240 0.000 1.032 136 K CA -0.105 56.266 56.287 0.141 0.000 1.004 136 K CB -0.670 31.875 32.500 0.075 0.000 0.804 136 K HN 0.457 nan 8.250 nan 0.000 0.496 137 Y N 2.087 122.505 120.300 0.197 0.000 2.230 137 Y HA 0.098 4.396 4.550 -0.421 0.000 0.354 137 Y C -1.360 174.708 175.900 0.280 0.000 1.343 137 Y CA -0.730 57.553 58.100 0.306 0.000 1.693 137 Y CB 0.720 39.367 38.460 0.311 0.000 1.553 137 Y HN -0.142 nan 8.280 nan 0.000 0.599 138 P HA 0.192 nan 4.420 nan 0.000 0.328 138 P C 0.428 177.601 177.300 -0.212 0.000 1.148 138 P CA 0.318 63.195 63.100 -0.373 0.000 1.138 138 P CB 1.024 32.670 31.700 -0.090 0.000 1.381 139 K N 0.579 120.810 120.400 -0.282 0.000 2.021 139 K HA 0.181 4.247 4.320 -0.423 0.000 0.205 139 K C 1.961 178.325 176.600 -0.394 0.000 1.047 139 K CA 1.518 57.670 56.287 -0.224 0.000 0.943 139 K CB -0.570 31.814 32.500 -0.194 0.000 0.725 139 K HN 0.003 nan 8.250 nan 0.000 0.439 140 A N 0.982 123.477 122.820 -0.542 0.000 2.021 140 A HA -0.032 4.034 4.320 -0.423 0.000 0.216 140 A C 0.180 177.379 177.584 -0.641 0.000 1.163 140 A CA 0.519 52.180 52.037 -0.627 0.000 0.676 140 A CB -0.307 18.265 19.000 -0.712 0.000 0.818 140 A HN 0.349 nan 8.150 nan 0.000 0.453 141 H N -1.254 117.615 119.070 -0.335 0.000 2.551 141 H HA 0.527 4.829 4.556 -0.423 0.000 0.321 141 H C 0.187 175.494 175.328 -0.034 0.000 1.028 141 H CA -0.736 55.228 56.048 -0.141 0.000 1.215 141 H CB 0.962 30.753 29.762 0.048 0.000 1.414 141 H HN 0.293 nan 8.280 nan 0.000 0.480 142 H N 1.700 120.894 119.070 0.206 0.000 2.657 142 H HA 0.176 4.478 4.556 -0.424 0.000 0.262 142 H C 0.028 175.437 175.328 0.136 0.000 0.965 142 H CA 0.286 56.426 56.048 0.153 0.000 1.184 142 H CB 0.921 30.740 29.762 0.095 0.000 1.443 142 H HN 0.264 nan 8.280 nan 0.000 0.462 143 V N 3.166 123.226 119.914 0.242 0.000 2.334 143 V HA 0.299 4.165 4.120 -0.423 0.000 0.281 143 V C -0.266 175.909 176.094 0.135 0.000 1.016 143 V CA -0.354 62.046 62.300 0.166 0.000 0.832 143 V CB 1.228 33.142 31.823 0.151 0.000 0.999 143 V HN 0.068 nan 8.190 nan 0.000 0.439 144 I N 3.353 123.990 120.570 0.110 0.000 2.569 144 I HA 0.513 4.429 4.170 -0.423 0.000 0.296 144 I C 0.157 176.306 176.117 0.053 0.000 1.028 144 I CA -0.187 61.157 61.300 0.073 0.000 1.082 144 I CB 2.253 40.295 38.000 0.071 0.000 1.264 144 I HN 0.521 nan 8.210 nan 0.000 0.429 145 S N 3.396 119.121 115.700 0.042 0.000 2.475 145 S HA 0.296 4.512 4.470 -0.423 0.000 0.298 145 S C 0.419 175.046 174.600 0.045 0.000 1.119 145 S CA -0.604 57.629 58.200 0.054 0.000 1.085 145 S CB 0.744 63.975 63.200 0.052 0.000 1.028 145 S HN 0.758 nan 8.310 nan 0.000 0.489 146 N N 2.939 121.686 118.700 0.079 0.000 2.270 146 N HA 0.232 4.718 4.740 -0.423 0.000 0.198 146 N C 0.602 176.226 175.510 0.189 0.000 1.117 146 N CA 0.520 53.620 53.050 0.082 0.000 0.845 146 N CB -0.096 38.391 38.487 -0.000 0.000 0.980 146 N HN 0.870 nan 8.380 nan 0.000 0.486 147 A N 0.391 123.298 122.820 0.146 0.000 6.088 147 A HA -0.226 3.840 4.320 -0.423 0.000 0.261 147 A C 0.147 177.802 177.584 0.118 0.000 2.138 147 A CA 0.657 52.759 52.037 0.107 0.000 0.708 147 A CB -1.870 17.169 19.000 0.065 0.000 1.068 147 A HN 0.579 nan 8.150 nan 0.000 0.364 148 S N -1.482 114.214 115.700 -0.007 0.000 2.718 148 S HA 0.531 4.747 4.470 -0.423 0.000 0.300 148 S C 1.468 175.948 174.600 -0.200 0.000 1.117 148 S CA 0.208 58.280 58.200 -0.214 0.000 1.002 148 S CB 0.940 64.056 63.200 -0.139 0.000 1.092 148 S HN 2.426 nan 8.310 nan 0.000 0.542 149 C N 0.155 119.231 119.300 -0.374 0.000 2.413 149 C HA -0.063 4.143 4.460 -0.423 0.000 0.276 149 C C 2.497 177.418 174.990 -0.115 0.000 1.248 149 C CA 1.418 60.401 59.018 -0.060 0.000 1.742 149 C CB -2.343 25.460 27.740 0.106 0.000 2.017 149 C HN 0.904 nan 8.230 nan 0.000 0.481 150 T N 1.231 115.726 114.554 -0.099 0.000 2.777 150 T HA -0.112 3.984 4.350 -0.423 0.000 0.266 150 T C 1.852 176.413 174.700 -0.231 0.000 1.040 150 T CA 2.317 64.272 62.100 -0.241 0.000 1.141 150 T CB -0.670 68.205 68.868 0.011 0.000 0.868 150 T HN 0.727 nan 8.240 nan 0.000 0.444 151 T N 2.425 116.901 114.554 -0.129 0.000 2.777 151 T HA -0.067 4.029 4.350 -0.423 0.000 0.266 151 T C 1.979 176.615 174.700 -0.106 0.000 1.040 151 T CA 0.747 62.783 62.100 -0.107 0.000 1.141 151 T CB -0.358 68.473 68.868 -0.061 0.000 0.868 151 T HN 0.397 nan 8.240 nan 0.000 0.444 152 N N 0.467 119.131 118.700 -0.061 0.000 2.205 152 N HA -0.130 4.356 4.740 -0.423 0.000 0.186 152 N C 2.129 177.600 175.510 -0.065 0.000 1.015 152 N CA 1.080 54.121 53.050 -0.014 0.000 0.862 152 N CB -0.302 38.257 38.487 0.119 0.000 0.986 152 N HN 0.388 nan 8.380 nan 0.000 0.429 153 C N 0.350 119.531 119.300 -0.198 0.000 2.518 153 C HA 0.043 4.250 4.460 -0.423 0.000 0.279 153 C C 2.682 177.655 174.990 -0.029 0.000 1.279 153 C CA 0.089 58.998 59.018 -0.182 0.000 1.703 153 C CB -1.070 26.286 27.740 -0.641 0.000 2.072 153 C HN 0.353 nan 8.230 nan 0.000 0.487 154 L N 2.353 123.469 121.223 -0.178 0.000 1.988 154 L HA 0.151 4.237 4.340 -0.423 0.000 0.207 154 L C 2.712 179.266 176.870 -0.526 0.000 1.071 154 L CA 2.732 57.328 54.840 -0.407 0.000 0.744 154 L CB -1.419 40.455 42.059 -0.309 0.000 0.893 154 L HN 0.378 nan 8.230 nan 0.000 0.433 155 A N 0.347 122.995 122.820 -0.287 0.000 1.894 155 A HA -0.240 3.827 4.320 -0.423 0.000 0.220 155 A C 0.167 177.650 177.584 -0.168 0.000 1.237 155 A CA 2.673 54.584 52.037 -0.210 0.000 0.660 155 A CB -2.422 16.503 19.000 -0.125 0.000 0.835 155 A HN 0.499 nan 8.150 nan 0.000 0.461 156 P HA -0.138 nan 4.420 nan 0.000 0.219 156 P C 1.296 178.644 177.300 0.080 0.000 1.146 156 P CA 1.540 64.651 63.100 0.017 0.000 0.808 156 P CB -0.180 31.565 31.700 0.076 0.000 0.779 157 F N -2.291 117.662 119.950 0.005 0.000 2.622 157 F HA 0.527 4.799 4.527 -0.425 0.000 0.288 157 F C 1.986 177.809 175.800 0.038 0.000 1.120 157 F CA 0.293 58.310 58.000 0.028 0.000 1.423 157 F CB -1.029 37.993 39.000 0.037 0.000 1.127 157 F HN -0.209 nan 8.300 nan 0.000 0.588 158 A N 2.042 124.559 122.820 -0.505 0.000 1.902 158 A HA -0.163 3.904 4.320 -0.423 0.000 0.217 158 A C 2.407 179.956 177.584 -0.058 0.000 1.181 158 A CA 1.831 53.697 52.037 -0.285 0.000 0.623 158 A CB -0.874 17.911 19.000 -0.357 0.000 0.818 158 A HN 0.473 nan 8.150 nan 0.000 0.443 159 K N 0.014 120.378 120.400 -0.061 0.000 2.001 159 K HA -0.175 3.891 4.320 -0.423 0.000 0.214 159 K C 1.878 178.503 176.600 0.042 0.000 1.050 159 K CA 2.212 58.501 56.287 0.004 0.000 0.934 159 K CB -0.537 31.953 32.500 -0.016 0.000 0.718 159 K HN 0.222 nan 8.250 nan 0.000 0.443 160 V N 2.209 122.148 119.914 0.043 0.000 2.220 160 V HA -0.305 3.561 4.120 -0.423 0.000 0.246 160 V C 2.590 178.693 176.094 0.014 0.000 1.049 160 V CA 2.067 64.385 62.300 0.029 0.000 1.003 160 V CB -0.520 31.348 31.823 0.074 0.000 0.634 160 V HN 0.370 nan 8.190 nan 0.000 0.444 161 L N -0.607 120.698 121.223 0.137 0.000 2.021 161 L HA -0.308 3.778 4.340 -0.423 0.000 0.215 161 L C 2.611 179.574 176.870 0.155 0.000 1.074 161 L CA 2.493 57.482 54.840 0.248 0.000 0.760 161 L CB -0.857 41.392 42.059 0.316 0.000 0.889 161 L HN 0.514 nan 8.230 nan 0.000 0.433 162 H N 0.017 119.105 119.070 0.031 0.000 2.299 162 H HA -0.139 4.163 4.556 -0.423 0.000 0.302 162 H C 2.185 177.486 175.328 -0.045 0.000 1.078 162 H CA 1.858 57.911 56.048 0.007 0.000 1.323 162 H CB 0.085 29.839 29.762 -0.014 0.000 1.381 162 H HN 0.256 nan 8.280 nan 0.000 0.498 163 E N -0.373 119.757 120.200 -0.116 0.000 2.049 163 E HA -0.264 3.832 4.350 -0.423 0.000 0.198 163 E C 2.256 178.692 176.600 -0.273 0.000 1.007 163 E CA 1.514 57.811 56.400 -0.172 0.000 0.809 163 E CB -0.019 29.628 29.700 -0.088 0.000 0.749 163 E HN 0.416 nan 8.360 nan 0.000 0.450 164 Q N -0.791 118.782 119.800 -0.379 0.000 2.137 164 Q HA -0.019 4.068 4.340 -0.423 0.000 0.198 164 Q C 1.299 176.885 176.000 -0.690 0.000 0.960 164 Q CA 1.372 56.778 55.803 -0.662 0.000 0.847 164 Q CB 0.208 28.218 28.738 -1.213 0.000 0.915 164 Q HN 0.280 nan 8.270 nan 0.000 0.448 165 F N -2.203 117.711 119.950 -0.060 0.000 2.752 165 F HA 0.421 4.694 4.527 -0.424 0.000 0.310 165 F C 0.813 176.567 175.800 -0.076 0.000 1.097 165 F CA -0.008 57.965 58.000 -0.045 0.000 1.238 165 F CB 0.779 39.777 39.000 -0.004 0.000 1.061 165 F HN -0.012 nan 8.300 nan 0.000 0.591 166 G N 2.862 111.638 108.800 -0.040 0.000 3.391 166 G HA2 -0.239 3.467 3.960 -0.423 0.000 0.675 166 G HA3 -0.239 3.467 3.960 -0.423 0.000 0.675 166 G C -0.619 174.359 174.900 0.130 0.000 0.899 166 G CA -0.809 44.188 45.100 -0.171 0.000 0.755 166 G HN 0.219 nan 8.290 nan 0.000 0.475 167 I N 2.916 123.728 120.570 0.404 0.000 2.416 167 I HA 0.129 4.045 4.170 -0.423 0.000 0.288 167 I C 1.734 177.961 176.117 0.183 0.000 1.051 167 I CA -0.687 60.780 61.300 0.279 0.000 1.375 167 I CB 1.274 39.416 38.000 0.237 0.000 1.407 167 I HN 0.330 nan 8.210 nan 0.000 0.516 168 V N 6.625 126.602 119.914 0.106 0.000 2.341 168 V HA 0.031 3.897 4.120 -0.423 0.000 0.240 168 V C 0.751 176.870 176.094 0.042 0.000 1.035 168 V CA 1.207 63.549 62.300 0.070 0.000 1.033 168 V CB -0.308 31.545 31.823 0.050 0.000 0.678 168 V HN 0.813 nan 8.190 nan 0.000 0.464 169 R N -0.906 119.613 120.500 0.032 0.000 2.739 169 R HA 0.720 4.806 4.340 -0.423 0.000 0.271 169 R C -0.623 175.684 176.300 0.013 0.000 1.010 169 R CA -0.437 55.670 56.100 0.013 0.000 0.897 169 R CB 1.952 32.257 30.300 0.007 0.000 1.236 169 R HN 0.236 nan 8.270 nan 0.000 0.466 170 G N 0.417 109.217 108.800 0.000 0.000 2.677 170 G HA2 0.620 4.327 3.960 -0.423 0.000 0.291 170 G HA3 0.620 4.327 3.960 -0.423 0.000 0.291 170 G C -1.945 172.952 174.900 -0.006 0.000 1.435 170 G CA -0.765 44.336 45.100 0.002 0.000 0.826 170 G HN 0.463 nan 8.290 nan 0.000 0.491 171 M N 0.940 120.540 119.600 -0.000 0.000 2.322 171 M HA 0.700 4.926 4.480 -0.423 0.000 0.285 171 M C -0.723 175.580 176.300 0.004 0.000 1.119 171 M CA -0.636 54.662 55.300 -0.003 0.000 0.953 171 M CB 2.151 34.750 32.600 -0.001 0.000 1.701 171 M HN 0.853 nan 8.290 nan 0.000 0.479 172 M N 1.811 121.411 119.600 0.001 0.000 2.598 172 M HA 0.892 5.118 4.480 -0.423 0.000 0.317 172 M C -1.399 174.908 176.300 0.013 0.000 1.179 172 M CA -0.106 55.201 55.300 0.013 0.000 0.936 172 M CB 2.487 35.092 32.600 0.008 0.000 1.713 172 M HN 0.539 nan 8.290 nan 0.000 0.460 173 T N 0.992 115.557 114.554 0.019 0.000 2.848 173 T HA 0.488 4.584 4.350 -0.423 0.000 0.285 173 T C -1.036 173.688 174.700 0.041 0.000 0.995 173 T CA -0.562 61.550 62.100 0.021 0.000 0.970 173 T CB 1.719 70.592 68.868 0.009 0.000 0.976 173 T HN 0.786 nan 8.240 nan 0.000 0.441 174 T N 2.629 117.227 114.554 0.073 0.000 2.772 174 T HA 0.480 4.576 4.350 -0.423 0.000 0.288 174 T C -0.500 174.269 174.700 0.115 0.000 0.994 174 T CA -0.460 61.721 62.100 0.135 0.000 0.951 174 T CB 0.297 69.325 68.868 0.265 0.000 0.933 174 T HN 0.328 nan 8.240 nan 0.000 0.447 175 V N 7.800 127.743 119.914 0.049 0.000 2.304 175 V HA 0.310 4.176 4.120 -0.423 0.000 0.262 175 V C 0.270 176.361 176.094 -0.006 0.000 1.061 175 V CA -0.660 61.651 62.300 0.018 0.000 0.872 175 V CB 0.023 31.824 31.823 -0.036 0.000 1.077 175 V HN 0.802 nan 8.190 nan 0.000 0.480 176 H N 2.555 121.612 119.070 -0.022 0.000 2.472 176 H HA 0.440 4.741 4.556 -0.425 0.000 0.338 176 H C 0.106 175.401 175.328 -0.054 0.000 1.133 176 H CA -0.304 55.718 56.048 -0.044 0.000 1.216 176 H CB 2.128 31.893 29.762 0.006 0.000 1.497 176 H HN 0.536 nan 8.280 nan 0.000 0.500 177 S N 2.807 118.464 115.700 -0.071 0.000 2.572 177 S HA 0.045 4.261 4.470 -0.423 0.000 0.279 177 S C -0.411 174.257 174.600 0.112 0.000 1.341 177 S CA -0.402 57.758 58.200 -0.067 0.000 1.043 177 S CB -0.049 63.026 63.200 -0.208 0.000 0.887 177 S HN 0.434 nan 8.310 nan 0.000 0.516 178 Y N 0.975 121.332 120.300 0.095 0.000 2.385 178 Y HA 0.509 4.807 4.550 -0.421 0.000 0.346 178 Y C 0.819 176.766 175.900 0.079 0.000 1.270 178 Y CA -0.809 57.334 58.100 0.071 0.000 1.472 178 Y CB -0.462 38.020 38.460 0.037 0.000 1.354 178 Y HN 0.588 nan 8.280 nan 0.000 0.611 179 T N -1.991 112.740 114.554 0.295 0.000 2.831 179 T HA 0.283 4.380 4.350 -0.423 0.000 0.287 179 T C 0.406 175.211 174.700 0.175 0.000 1.070 179 T CA -0.534 61.684 62.100 0.197 0.000 1.010 179 T CB 1.102 70.035 68.868 0.108 0.000 1.264 179 T HN 0.777 nan 8.240 nan 0.000 0.532 180 N N -0.201 118.578 118.700 0.130 0.000 2.573 180 N HA -0.074 4.412 4.740 -0.423 0.000 0.187 180 N C 0.839 176.399 175.510 0.083 0.000 1.107 180 N CA 1.079 54.189 53.050 0.100 0.000 0.918 180 N CB -0.454 38.084 38.487 0.086 0.000 0.966 180 N HN 0.775 nan 8.380 nan 0.000 0.448 181 D N -0.904 119.552 120.400 0.093 0.000 2.355 181 D HA 0.005 4.391 4.640 -0.423 0.000 0.218 181 D C 0.082 176.481 176.300 0.167 0.000 1.004 181 D CA 0.335 54.406 54.000 0.120 0.000 0.880 181 D CB 0.242 41.103 40.800 0.102 0.000 0.911 181 D HN 0.373 nan 8.370 nan 0.000 0.528 182 Q N -0.299 119.562 119.800 0.101 0.000 2.252 182 Q HA 0.474 4.560 4.340 -0.423 0.000 0.256 182 Q C -0.400 175.626 176.000 0.043 0.000 1.020 182 Q CA -1.042 54.794 55.803 0.057 0.000 0.913 182 Q CB 1.348 30.095 28.738 0.014 0.000 1.286 182 Q HN -0.038 nan 8.270 nan 0.000 0.480 183 R N 0.998 121.505 120.500 0.013 0.000 2.474 183 R HA 0.329 4.415 4.340 -0.423 0.000 0.295 183 R C 1.130 177.392 176.300 -0.062 0.000 0.980 183 R CA -0.274 55.825 56.100 -0.001 0.000 0.934 183 R CB 0.465 30.777 30.300 0.021 0.000 1.101 183 R HN 0.699 nan 8.270 nan 0.000 0.469 184 I N 0.454 120.982 120.570 -0.069 0.000 2.179 184 I HA -0.132 3.784 4.170 -0.423 0.000 0.242 184 I C 0.787 176.860 176.117 -0.073 0.000 1.088 184 I CA 1.443 62.685 61.300 -0.097 0.000 1.357 184 I CB -0.244 37.710 38.000 -0.077 0.000 1.051 184 I HN 0.189 nan 8.210 nan 0.000 0.409 185 L N 0.457 121.653 121.223 -0.044 0.000 2.333 185 L HA 0.354 4.440 4.340 -0.423 0.000 0.263 185 L C -0.849 176.009 176.870 -0.021 0.000 1.014 185 L CA -1.083 53.738 54.840 -0.032 0.000 0.820 185 L CB 1.790 43.835 42.059 -0.024 0.000 1.352 185 L HN 0.030 nan 8.230 nan 0.000 0.421 186 D N 3.687 124.077 120.400 -0.017 0.000 2.455 186 D HA 0.193 4.580 4.640 -0.423 0.000 0.265 186 D C -0.469 175.832 176.300 0.001 0.000 1.284 186 D CA 0.827 54.823 54.000 -0.008 0.000 0.944 186 D CB 0.215 41.010 40.800 -0.009 0.000 1.121 186 D HN 0.197 nan 8.370 nan 0.000 0.525 187 L N 2.785 124.016 121.223 0.013 0.000 2.350 187 L HA 0.399 4.486 4.340 -0.423 0.000 0.260 187 L C -2.274 174.624 176.870 0.046 0.000 1.015 187 L CA -2.251 52.603 54.840 0.022 0.000 0.821 187 L CB 2.249 44.321 42.059 0.021 0.000 1.370 187 L HN -0.024 nan 8.230 nan 0.000 0.416 191 K N 0.407 120.902 120.400 0.158 0.000 2.057 191 K HA -0.098 3.969 4.320 -0.423 0.000 0.206 191 K C 0.165 176.897 176.600 0.219 0.000 1.050 191 K CA 1.188 57.563 56.287 0.146 0.000 0.935 191 K CB -0.065 32.471 32.500 0.060 0.000 0.715 191 K HN 0.381 nan 8.250 nan 0.000 0.439 192 D N 0.630 121.269 120.400 0.399 0.000 2.280 192 D HA 0.059 4.445 4.640 -0.423 0.000 0.243 192 D C 0.843 177.127 176.300 -0.026 0.000 1.129 192 D CA -0.050 53.994 54.000 0.074 0.000 0.848 192 D CB 0.977 41.764 40.800 -0.022 0.000 1.107 192 D HN -0.071 nan 8.370 nan 0.000 0.471 193 L N 3.556 124.772 121.223 -0.012 0.000 2.549 193 L HA -0.022 4.064 4.340 -0.423 0.000 0.229 193 L C 2.261 179.096 176.870 -0.059 0.000 1.158 193 L CA 0.306 55.133 54.840 -0.021 0.000 0.842 193 L CB -0.135 41.921 42.059 -0.005 0.000 0.952 193 L HN 0.306 nan 8.230 nan 0.000 0.452 194 R N 0.416 120.861 120.500 -0.092 0.000 2.066 194 R HA 0.006 4.092 4.340 -0.423 0.000 0.224 194 R C 2.012 178.224 176.300 -0.147 0.000 1.122 194 R CA 0.870 56.914 56.100 -0.094 0.000 0.974 194 R CB -0.272 29.978 30.300 -0.083 0.000 0.871 194 R HN 0.350 nan 8.270 nan 0.000 0.435 195 R N 0.666 120.996 120.500 -0.283 0.000 2.323 195 R HA 0.137 4.223 4.340 -0.423 0.000 0.198 195 R C 1.705 177.805 176.300 -0.333 0.000 0.988 195 R CA 0.558 56.408 56.100 -0.417 0.000 1.041 195 R CB 0.032 29.871 30.300 -0.769 0.000 0.926 195 R HN 0.116 nan 8.270 nan 0.000 0.476 196 A N 1.016 123.732 122.820 -0.173 0.000 2.167 196 A HA 0.025 4.091 4.320 -0.423 0.000 0.214 196 A C 0.535 178.105 177.584 -0.023 0.000 1.151 196 A CA 0.383 52.410 52.037 -0.016 0.000 0.735 196 A CB 0.149 19.162 19.000 0.021 0.000 0.802 196 A HN -0.010 nan 8.150 nan 0.000 0.467 197 R N 0.251 120.721 120.500 -0.051 0.000 2.357 197 R HA 0.501 4.587 4.340 -0.423 0.000 0.296 197 R C 0.190 176.460 176.300 -0.049 0.000 1.052 197 R CA -0.219 55.856 56.100 -0.041 0.000 0.988 197 R CB 0.025 30.300 30.300 -0.041 0.000 1.025 197 R HN 0.223 nan 8.270 nan 0.000 0.469 198 A N 2.408 125.201 122.820 -0.044 0.000 2.581 198 A HA 0.080 4.146 4.320 -0.423 0.000 0.257 198 A C 1.428 178.963 177.584 -0.081 0.000 1.022 198 A CA 0.868 52.868 52.037 -0.062 0.000 0.812 198 A CB -0.184 18.787 19.000 -0.047 0.000 0.918 198 A HN 0.865 nan 8.150 nan 0.000 0.516 199 A N 3.309 126.050 122.820 -0.133 0.000 1.930 199 A HA 0.192 4.258 4.320 -0.423 0.000 0.217 199 A C 2.152 179.640 177.584 -0.161 0.000 1.175 199 A CA 1.833 53.772 52.037 -0.164 0.000 0.627 199 A CB -0.480 18.354 19.000 -0.277 0.000 0.815 199 A HN 1.826 nan 8.150 nan 0.000 0.443 200 A N -1.177 121.507 122.820 -0.228 0.000 2.238 200 A HA 0.177 4.243 4.320 -0.423 0.000 0.208 200 A C 1.472 179.055 177.584 -0.001 0.000 1.177 200 A CA 0.659 52.644 52.037 -0.087 0.000 0.804 200 A CB -0.089 18.832 19.000 -0.131 0.000 0.823 200 A HN 0.351 nan 8.150 nan 0.000 0.482 201 E N -0.512 119.678 120.200 -0.015 0.000 2.489 201 E HA 0.222 4.318 4.350 -0.423 0.000 0.204 201 E C -0.260 176.346 176.600 0.009 0.000 1.006 201 E CA 0.294 56.693 56.400 -0.002 0.000 0.936 201 E CB 0.609 30.300 29.700 -0.015 0.000 1.002 201 E HN 0.376 nan 8.360 nan 0.000 0.488 202 S N -0.404 115.306 115.700 0.017 0.000 2.671 202 S HA 0.536 4.753 4.470 -0.423 0.000 0.277 202 S C -0.494 174.126 174.600 0.034 0.000 1.165 202 S CA -0.664 57.547 58.200 0.018 0.000 0.822 202 S CB 1.575 64.777 63.200 0.003 0.000 1.150 202 S HN -0.027 nan 8.310 nan 0.000 0.479 203 I N 1.859 122.444 120.570 0.026 0.000 2.312 203 I HA 0.397 4.313 4.170 -0.423 0.000 0.291 203 I C -1.060 175.067 176.117 0.017 0.000 1.031 203 I CA 0.007 61.324 61.300 0.028 0.000 1.293 203 I CB 0.536 38.548 38.000 0.021 0.000 1.403 203 I HN 0.361 nan 8.210 nan 0.000 0.484 204 I N 9.107 129.689 120.570 0.019 0.000 2.411 204 I HA 0.335 4.251 4.170 -0.423 0.000 0.284 204 I C -2.331 173.784 176.117 -0.003 0.000 1.012 204 I CA -1.903 59.397 61.300 -0.000 0.000 1.119 204 I CB 1.541 39.535 38.000 -0.011 0.000 1.261 204 I HN 0.294 nan 8.210 nan 0.000 0.448 205 P HA 0.279 nan 4.420 nan 0.000 0.271 205 P C -0.393 176.894 177.300 -0.022 0.000 1.218 205 P CA -0.175 62.920 63.100 -0.009 0.000 0.780 205 P CB 1.128 32.824 31.700 -0.008 0.000 0.901 206 T N -0.444 114.097 114.554 -0.023 0.000 2.733 206 T HA 0.472 4.568 4.350 -0.423 0.000 0.312 206 T C -0.809 173.875 174.700 -0.027 0.000 1.590 206 T CA -0.469 61.610 62.100 -0.035 0.000 1.005 206 T CB 0.429 69.264 68.868 -0.055 0.000 1.528 206 T HN 0.477 nan 8.240 nan 0.000 0.496 207 T N 0.000 114.538 114.554 -0.027 0.000 2.816 207 T HA 0.678 4.774 4.350 -0.423 0.000 0.282 207 T C 0.047 174.731 174.700 -0.027 0.000 0.993 207 T CA -0.414 61.673 62.100 -0.021 0.000 0.994 207 T CB 1.340 70.198 68.868 -0.017 0.000 1.025 207 T HN 0.749 nan 8.240 nan 0.000 0.529 208 T N -1.168 113.374 114.554 -0.020 0.000 2.982 208 T HA 0.577 4.673 4.350 -0.423 0.000 0.321 208 T C 0.801 175.488 174.700 -0.021 0.000 1.229 208 T CA -0.111 61.975 62.100 -0.023 0.000 1.044 208 T CB 1.180 70.040 68.868 -0.013 0.000 1.184 208 T HN 0.923 nan 8.240 nan 0.000 0.477 209 G N 1.092 109.877 108.800 -0.024 0.000 3.088 209 G HA2 0.398 4.104 3.960 -0.423 0.000 0.217 209 G HA3 0.398 4.104 3.960 -0.423 0.000 0.217 209 G C 1.540 176.421 174.900 -0.031 0.000 1.159 209 G CA 0.664 45.749 45.100 -0.024 0.000 0.760 209 G HN 0.952 nan 8.290 nan 0.000 0.550 210 A N 1.228 124.029 122.820 -0.033 0.000 1.978 210 A HA 0.166 4.232 4.320 -0.423 0.000 0.220 210 A C 2.706 180.254 177.584 -0.059 0.000 1.170 210 A CA 2.204 54.213 52.037 -0.047 0.000 0.636 210 A CB -0.497 18.475 19.000 -0.047 0.000 0.810 210 A HN 0.652 nan 8.150 nan 0.000 0.448 211 A N -0.337 122.454 122.820 -0.050 0.000 1.873 211 A HA -0.133 3.933 4.320 -0.423 0.000 0.215 211 A C 2.128 179.675 177.584 -0.061 0.000 1.186 211 A CA 1.775 53.777 52.037 -0.058 0.000 0.616 211 A CB -0.362 18.613 19.000 -0.041 0.000 0.823 211 A HN 0.522 nan 8.150 nan 0.000 0.442 212 K N -0.448 119.924 120.400 -0.048 0.000 2.228 212 K HA 0.162 4.228 4.320 -0.423 0.000 0.202 212 K C 2.101 178.672 176.600 -0.048 0.000 1.051 212 K CA 0.687 56.947 56.287 -0.045 0.000 0.960 212 K CB -0.192 32.288 32.500 -0.033 0.000 0.743 212 K HN 0.410 nan 8.250 nan 0.000 0.458 213 A N 1.056 123.848 122.820 -0.046 0.000 2.076 213 A HA -0.125 3.941 4.320 -0.423 0.000 0.220 213 A C 2.191 179.742 177.584 -0.055 0.000 1.160 213 A CA 1.200 53.211 52.037 -0.043 0.000 0.653 213 A CB -0.548 18.430 19.000 -0.038 0.000 0.801 213 A HN 0.072 nan 8.150 nan 0.000 0.455 214 V N -0.437 119.434 119.914 -0.073 0.000 2.515 214 V HA -0.228 3.638 4.120 -0.423 0.000 0.250 214 V C 2.955 178.998 176.094 -0.085 0.000 1.058 214 V CA 1.651 63.896 62.300 -0.092 0.000 1.064 214 V CB -0.917 30.831 31.823 -0.125 0.000 0.675 214 V HN 0.626 nan 8.190 nan 0.000 0.461 215 A N -0.274 122.500 122.820 -0.075 0.000 2.019 215 A HA -0.144 3.922 4.320 -0.423 0.000 0.219 215 A C 2.154 179.706 177.584 -0.053 0.000 1.164 215 A CA 1.433 53.428 52.037 -0.069 0.000 0.644 215 A CB -0.455 18.510 19.000 -0.058 0.000 0.805 215 A HN 0.531 nan 8.150 nan 0.000 0.449 216 L N -0.346 120.850 121.223 -0.046 0.000 2.079 216 L HA -0.189 3.897 4.340 -0.423 0.000 0.210 216 L C 2.623 179.468 176.870 -0.041 0.000 1.081 216 L CA 1.821 56.639 54.840 -0.037 0.000 0.752 216 L CB -0.643 41.398 42.059 -0.031 0.000 0.896 216 L HN 0.511 nan 8.230 nan 0.000 0.433 217 V N -3.262 116.622 119.914 -0.049 0.000 2.795 217 V HA 0.106 3.972 4.120 -0.423 0.000 0.243 217 V C 1.007 177.069 176.094 -0.053 0.000 1.069 217 V CA 0.228 62.498 62.300 -0.050 0.000 1.089 217 V CB 0.086 31.877 31.823 -0.053 0.000 0.756 217 V HN 0.202 nan 8.190 nan 0.000 0.471 218 L N 1.959 123.141 121.223 -0.069 0.000 2.408 218 L HA 0.476 4.562 4.340 -0.423 0.000 0.257 218 L C -1.779 175.041 176.870 -0.084 0.000 1.053 218 L CA -1.553 53.241 54.840 -0.077 0.000 0.922 218 L CB 1.782 43.774 42.059 -0.112 0.000 1.261 218 L HN 0.060 nan 8.230 nan 0.000 0.458 219 P HA -0.181 nan 4.420 nan 0.000 0.218 219 P C 0.942 178.205 177.300 -0.061 0.000 1.148 219 P CA 1.223 64.294 63.100 -0.049 0.000 0.822 219 P CB 0.378 32.062 31.700 -0.026 0.000 0.784 220 E N -0.715 119.443 120.200 -0.069 0.000 2.472 220 E HA -0.030 4.066 4.350 -0.423 0.000 0.200 220 E C 1.327 177.824 176.600 -0.173 0.000 1.046 220 E CA 0.328 56.682 56.400 -0.076 0.000 0.871 220 E CB -0.365 29.341 29.700 0.009 0.000 0.806 220 E HN 0.332 nan 8.360 nan 0.000 0.533 221 L N 0.600 121.697 121.223 -0.209 0.000 2.667 221 L HA 0.123 4.210 4.340 -0.423 0.000 0.232 221 L C 0.610 177.407 176.870 -0.121 0.000 1.138 221 L CA -0.334 54.376 54.840 -0.217 0.000 0.921 221 L CB 0.031 41.929 42.059 -0.267 0.000 1.180 221 L HN -0.111 nan 8.230 nan 0.000 0.487 222 K N 1.806 122.153 120.400 -0.090 0.000 2.402 222 K HA 0.170 4.236 4.320 -0.423 0.000 0.279 222 K C 1.071 177.644 176.600 -0.046 0.000 1.082 222 K CA 1.098 57.350 56.287 -0.058 0.000 1.080 222 K CB -0.215 32.260 32.500 -0.043 0.000 0.899 222 K HN 0.271 nan 8.250 nan 0.000 0.469 223 G N 3.909 112.684 108.800 -0.042 0.000 2.176 223 G HA2 -0.298 3.408 3.960 -0.423 0.000 0.253 223 G HA3 -0.298 3.408 3.960 -0.423 0.000 0.253 223 G C 0.653 175.534 174.900 -0.032 0.000 0.979 223 G CA 0.524 45.605 45.100 -0.032 0.000 0.641 223 G HN 0.644 nan 8.290 nan 0.000 0.530 224 K N -0.794 119.578 120.400 -0.046 0.000 2.334 224 K HA 0.406 4.473 4.320 -0.423 0.000 0.195 224 K C 0.962 177.537 176.600 -0.041 0.000 1.045 224 K CA 0.293 56.555 56.287 -0.042 0.000 1.004 224 K CB 0.488 32.955 32.500 -0.056 0.000 0.837 224 K HN 0.375 nan 8.250 nan 0.000 0.510 225 L N 1.084 122.275 121.223 -0.052 0.000 2.334 225 L HA 0.363 4.449 4.340 -0.423 0.000 0.273 225 L C -0.466 176.381 176.870 -0.039 0.000 1.013 225 L CA -0.936 53.874 54.840 -0.049 0.000 0.816 225 L CB 1.488 43.503 42.059 -0.074 0.000 1.278 225 L HN -0.012 nan 8.230 nan 0.000 0.431 226 N N -0.015 118.667 118.700 -0.031 0.000 2.825 226 N HA 0.832 5.318 4.740 -0.423 0.000 0.253 226 N C -1.099 174.400 175.510 -0.019 0.000 1.426 226 N CA -0.094 52.942 53.050 -0.024 0.000 0.851 226 N CB 2.709 41.185 38.487 -0.018 0.000 1.470 226 N HN 0.762 nan 8.380 nan 0.000 0.517 227 G N -0.441 108.351 108.800 -0.015 0.000 2.441 227 G HA2 0.563 4.269 3.960 -0.423 0.000 0.294 227 G HA3 0.563 4.269 3.960 -0.423 0.000 0.294 227 G C -1.463 173.434 174.900 -0.005 0.000 1.393 227 G CA -0.392 44.703 45.100 -0.008 0.000 0.796 227 G HN 0.691 nan 8.290 nan 0.000 0.494 228 M N -1.336 118.266 119.600 0.003 0.000 3.079 228 M HA 0.926 5.152 4.480 -0.423 0.000 0.277 228 M C -0.881 175.429 176.300 0.016 0.000 1.317 228 M CA -1.105 54.197 55.300 0.003 0.000 0.793 228 M CB 1.819 34.419 32.600 0.000 0.000 1.690 228 M HN 1.633 nan 8.290 nan 0.000 0.451 229 A N 1.357 124.184 122.820 0.013 0.000 2.413 229 A HA 0.926 4.992 4.320 -0.423 0.000 0.307 229 A C -1.149 176.451 177.584 0.027 0.000 1.087 229 A CA -0.931 51.124 52.037 0.030 0.000 0.750 229 A CB 1.921 20.922 19.000 0.003 0.000 1.296 229 A HN 0.894 nan 8.150 nan 0.000 0.423 230 M N 2.866 122.496 119.600 0.051 0.000 2.093 230 M HA 0.364 4.590 4.480 -0.423 0.000 0.297 230 M C -0.813 175.530 176.300 0.072 0.000 0.938 230 M CA -0.590 54.735 55.300 0.042 0.000 0.920 230 M CB 1.616 34.235 32.600 0.031 0.000 1.517 230 M HN 0.566 nan 8.290 nan 0.000 0.427 231 R N 2.652 123.188 120.500 0.060 0.000 2.234 231 R HA 0.583 4.669 4.340 -0.423 0.000 0.324 231 R C -0.252 176.108 176.300 0.100 0.000 1.054 231 R CA -0.292 55.866 56.100 0.097 0.000 0.912 231 R CB 1.058 31.406 30.300 0.081 0.000 1.030 231 R HN 0.673 nan 8.270 nan 0.000 0.455 232 V N 0.417 120.399 119.914 0.113 0.000 3.046 232 V HA 0.586 4.452 4.120 -0.423 0.000 0.316 232 V C -2.395 173.794 176.094 0.159 0.000 1.104 232 V CA -2.818 59.544 62.300 0.103 0.000 1.006 232 V CB 2.249 34.108 31.823 0.059 0.000 1.058 232 V HN 0.440 nan 8.190 nan 0.000 0.440 233 P HA 0.218 nan 4.420 nan 0.000 0.235 233 P C -0.227 177.159 177.300 0.144 0.000 1.720 233 P CA 0.517 63.776 63.100 0.266 0.000 1.003 233 P CB -0.866 30.939 31.700 0.176 0.000 1.968 234 T N -3.201 111.291 114.554 -0.104 0.000 2.903 234 T HA 0.499 4.595 4.350 -0.423 0.000 0.299 234 T C -2.573 171.631 174.700 -0.826 0.000 1.093 234 T CA -2.316 59.611 62.100 -0.288 0.000 1.002 234 T CB 2.527 71.302 68.868 -0.155 0.000 1.127 234 T HN -0.209 nan 8.240 nan 0.000 0.488 235 P HA 0.226 nan 4.420 nan 0.000 0.239 235 P C -0.081 177.000 177.300 -0.365 0.000 1.188 235 P CA 0.401 63.113 63.100 -0.646 0.000 0.794 235 P CB 0.080 31.626 31.700 -0.257 0.000 0.937 236 N N -1.379 117.155 118.700 -0.276 0.000 3.265 236 N HA 0.327 4.813 4.740 -0.423 0.000 0.235 236 N C -1.958 173.451 175.510 -0.168 0.000 1.343 236 N CA -0.249 52.690 53.050 -0.185 0.000 0.904 236 N CB 1.115 39.517 38.487 -0.141 0.000 1.492 236 N HN -0.274 nan 8.380 nan 0.000 0.504 237 V N -0.042 119.763 119.914 -0.181 0.000 3.313 237 V HA -0.024 3.842 4.120 -0.423 0.000 0.477 237 V C -0.649 175.283 176.094 -0.270 0.000 0.682 237 V CA 0.050 62.251 62.300 -0.165 0.000 2.019 237 V CB -1.407 30.398 31.823 -0.030 0.000 2.473 237 V HN 0.792 nan 8.190 nan 0.000 0.500 238 S N 1.724 117.147 115.700 -0.462 0.000 2.685 238 S HA 0.917 5.133 4.470 -0.423 0.000 0.282 238 S C -0.775 173.611 174.600 -0.357 0.000 1.159 238 S CA -0.177 57.670 58.200 -0.587 0.000 0.833 238 S CB 2.534 64.950 63.200 -1.307 0.000 1.151 238 S HN 1.777 nan 8.310 nan 0.000 0.485 239 V N 1.638 121.410 119.914 -0.237 0.000 2.760 239 V HA 0.694 4.561 4.120 -0.423 0.000 0.309 239 V C -1.264 174.809 176.094 -0.034 0.000 1.077 239 V CA -0.418 61.721 62.300 -0.269 0.000 0.910 239 V CB 1.819 33.188 31.823 -0.758 0.000 1.008 239 V HN 0.673 nan 8.190 nan 0.000 0.424 240 V N 4.967 124.895 119.914 0.023 0.000 2.539 240 V HA 0.513 4.380 4.120 -0.423 0.000 0.292 240 V C -0.536 175.542 176.094 -0.028 0.000 1.045 240 V CA -0.301 62.042 62.300 0.072 0.000 0.945 240 V CB 1.837 33.755 31.823 0.158 0.000 0.993 240 V HN 0.972 nan 8.190 nan 0.000 0.464 241 D N 4.057 124.456 120.400 -0.000 0.000 2.454 241 D HA 0.374 4.760 4.640 -0.423 0.000 0.247 241 D C -1.059 175.265 176.300 0.040 0.000 1.129 241 D CA -0.339 53.647 54.000 -0.024 0.000 0.877 241 D CB 1.435 42.203 40.800 -0.053 0.000 1.082 241 D HN 0.358 nan 8.370 nan 0.000 0.537 242 L N 4.689 125.966 121.223 0.090 0.000 2.280 242 L HA 0.553 4.639 4.340 -0.423 0.000 0.287 242 L C -1.447 175.468 176.870 0.074 0.000 1.023 242 L CA -0.571 54.337 54.840 0.114 0.000 0.819 242 L CB 1.539 43.742 42.059 0.240 0.000 1.212 242 L HN 0.166 nan 8.230 nan 0.000 0.420 243 V N 5.364 125.303 119.914 0.041 0.000 2.370 243 V HA 0.891 4.758 4.120 -0.423 0.000 0.283 243 V C 0.185 176.297 176.094 0.030 0.000 1.023 243 V CA -0.066 62.251 62.300 0.028 0.000 0.857 243 V CB 0.978 32.808 31.823 0.011 0.000 0.985 243 V HN 0.962 nan 8.190 nan 0.000 0.443 244 A N 3.921 126.762 122.820 0.035 0.000 2.498 244 A HA 0.868 4.934 4.320 -0.423 0.000 0.298 244 A C -0.937 176.665 177.584 0.030 0.000 1.075 244 A CA -0.703 51.356 52.037 0.037 0.000 0.714 244 A CB 1.890 20.927 19.000 0.062 0.000 1.299 244 A HN 0.722 nan 8.150 nan 0.000 0.407 245 E N 1.064 121.282 120.200 0.031 0.000 2.081 245 E HA 0.546 4.642 4.350 -0.423 0.000 0.276 245 E C -1.149 175.477 176.600 0.043 0.000 0.950 245 E CA -0.287 56.128 56.400 0.025 0.000 0.776 245 E CB 0.596 30.308 29.700 0.020 0.000 1.094 245 E HN 0.457 nan 8.360 nan 0.000 0.402 246 L N 3.655 124.900 121.223 0.037 0.000 2.439 246 L HA 0.280 4.366 4.340 -0.423 0.000 0.259 246 L C 1.338 178.240 176.870 0.054 0.000 1.129 246 L CA 0.458 55.335 54.840 0.061 0.000 0.803 246 L CB 0.965 43.039 42.059 0.025 0.000 1.161 246 L HN 0.724 nan 8.230 nan 0.000 0.462 247 E N 0.297 120.542 120.200 0.074 0.000 2.190 247 E HA 0.011 4.107 4.350 -0.423 0.000 0.191 247 E C -0.132 176.496 176.600 0.047 0.000 0.978 247 E CA 0.523 56.955 56.400 0.053 0.000 0.839 247 E CB 0.291 30.018 29.700 0.045 0.000 0.787 247 E HN 0.449 nan 8.360 nan 0.000 0.473 248 K N 1.267 121.710 120.400 0.072 0.000 2.095 248 K HA 0.207 4.274 4.320 -0.423 0.000 0.252 248 K C -0.005 176.604 176.600 0.014 0.000 0.977 248 K CA -0.491 55.835 56.287 0.065 0.000 0.900 248 K CB 1.133 33.717 32.500 0.141 0.000 1.060 248 K HN -0.121 nan 8.250 nan 0.000 0.449 249 E N 1.746 121.946 120.200 0.000 0.000 2.313 249 E HA 0.185 4.281 4.350 -0.423 0.000 0.276 249 E C -0.276 176.281 176.600 -0.072 0.000 1.031 249 E CA -0.235 56.146 56.400 -0.033 0.000 0.857 249 E CB 1.389 31.079 29.700 -0.017 0.000 1.040 249 E HN 0.394 nan 8.360 nan 0.000 0.408 250 V N -0.777 119.059 119.914 -0.130 0.000 3.156 250 V HA 0.759 4.625 4.120 -0.423 0.000 0.310 250 V C -0.108 175.900 176.094 -0.145 0.000 1.234 250 V CA -0.977 61.195 62.300 -0.212 0.000 1.065 250 V CB 1.730 33.255 31.823 -0.498 0.000 1.088 250 V HN 0.749 nan 8.190 nan 0.000 0.451 251 T N -2.693 111.777 114.554 -0.140 0.000 2.916 251 T HA 0.596 4.693 4.350 -0.423 0.000 0.292 251 T C 0.702 175.349 174.700 -0.088 0.000 1.055 251 T CA -0.046 62.004 62.100 -0.084 0.000 1.009 251 T CB 1.594 70.438 68.868 -0.040 0.000 1.118 251 T HN 0.677 nan 8.240 nan 0.000 0.497 252 V N 1.509 121.394 119.914 -0.049 0.000 2.332 252 V HA -0.162 3.704 4.120 -0.423 0.000 0.248 252 V C 2.591 178.686 176.094 0.002 0.000 1.055 252 V CA 2.335 64.618 62.300 -0.027 0.000 1.038 252 V CB -1.001 30.815 31.823 -0.011 0.000 0.651 252 V HN 0.953 nan 8.190 nan 0.000 0.450 253 E N 0.126 120.331 120.200 0.008 0.000 2.077 253 E HA -0.212 3.884 4.350 -0.423 0.000 0.193 253 E C 2.142 178.765 176.600 0.039 0.000 0.989 253 E CA 1.531 57.949 56.400 0.030 0.000 0.800 253 E CB -0.242 29.471 29.700 0.022 0.000 0.746 253 E HN 0.739 nan 8.360 nan 0.000 0.452 254 E N 0.381 120.598 120.200 0.027 0.000 2.107 254 E HA -0.107 3.989 4.350 -0.423 0.000 0.191 254 E C 2.151 178.855 176.600 0.173 0.000 0.982 254 E CA 1.019 57.471 56.400 0.085 0.000 0.809 254 E CB -0.078 29.671 29.700 0.081 0.000 0.756 254 E HN 0.036 nan 8.360 nan 0.000 0.459 255 V N 2.355 122.301 119.914 0.054 0.000 2.255 255 V HA -0.282 3.584 4.120 -0.423 0.000 0.247 255 V C 1.936 178.136 176.094 0.176 0.000 1.051 255 V CA 1.976 64.339 62.300 0.105 0.000 1.018 255 V CB -0.550 31.241 31.823 -0.053 0.000 0.641 255 V HN 0.274 nan 8.190 nan 0.000 0.445 256 N N 0.176 118.954 118.700 0.130 0.000 2.188 256 N HA -0.077 4.409 4.740 -0.423 0.000 0.184 256 N C 1.828 177.331 175.510 -0.012 0.000 1.018 256 N CA 1.565 54.720 53.050 0.174 0.000 0.858 256 N CB -0.468 38.182 38.487 0.272 0.000 0.989 256 N HN 0.500 nan 8.380 nan 0.000 0.426 257 A N 0.911 123.734 122.820 0.005 0.000 1.898 257 A HA 0.055 4.121 4.320 -0.423 0.000 0.216 257 A C 2.362 179.907 177.584 -0.065 0.000 1.181 257 A CA 1.775 53.773 52.037 -0.065 0.000 0.620 257 A CB -0.810 18.187 19.000 -0.004 0.000 0.819 257 A HN 0.294 nan 8.150 nan 0.000 0.442 258 A N 0.067 122.911 122.820 0.039 0.000 1.865 258 A HA -0.113 3.953 4.320 -0.423 0.000 0.217 258 A C 2.182 179.760 177.584 -0.010 0.000 1.191 258 A CA 1.682 53.735 52.037 0.027 0.000 0.623 258 A CB -0.756 18.317 19.000 0.121 0.000 0.826 258 A HN 0.486 nan 8.150 nan 0.000 0.444 259 L N -0.844 120.391 121.223 0.021 0.000 2.017 259 L HA -0.200 3.886 4.340 -0.423 0.000 0.208 259 L C 2.629 179.417 176.870 -0.137 0.000 1.073 259 L CA 2.026 56.877 54.840 0.018 0.000 0.745 259 L CB -0.485 41.657 42.059 0.138 0.000 0.894 259 L HN 0.415 nan 8.230 nan 0.000 0.432 260 K N 0.230 120.361 120.400 -0.448 0.000 2.147 260 K HA -0.169 3.898 4.320 -0.423 0.000 0.205 260 K C 2.127 178.580 176.600 -0.245 0.000 1.049 260 K CA 1.228 57.143 56.287 -0.621 0.000 0.936 260 K CB -0.062 31.872 32.500 -0.942 0.000 0.722 260 K HN 0.300 nan 8.250 nan 0.000 0.446 261 A N 0.784 123.503 122.820 -0.169 0.000 1.897 261 A HA -0.032 4.034 4.320 -0.423 0.000 0.215 261 A C 2.274 179.824 177.584 -0.056 0.000 1.181 261 A CA 1.569 53.551 52.037 -0.090 0.000 0.620 261 A CB -0.683 18.274 19.000 -0.072 0.000 0.821 261 A HN 0.431 nan 8.150 nan 0.000 0.443 262 A N 0.159 122.952 122.820 -0.044 0.000 1.858 262 A HA 0.133 4.199 4.320 -0.423 0.000 0.216 262 A C 2.548 180.134 177.584 0.003 0.000 1.190 262 A CA 2.279 54.310 52.037 -0.010 0.000 0.617 262 A CB -1.265 17.745 19.000 0.017 0.000 0.827 262 A HN 1.160 nan 8.150 nan 0.000 0.443 263 A N -0.470 122.354 122.820 0.008 0.000 1.927 263 A HA -0.278 3.788 4.320 -0.423 0.000 0.220 263 A C 1.929 179.528 177.584 0.025 0.000 1.185 263 A CA 2.186 54.246 52.037 0.038 0.000 0.639 263 A CB -0.577 18.465 19.000 0.069 0.000 0.820 263 A HN 0.651 nan 8.150 nan 0.000 0.451 264 E N -1.635 118.565 120.200 -0.001 0.000 2.385 264 E HA 0.168 4.264 4.350 -0.423 0.000 0.194 264 E C 1.593 178.193 176.600 -0.001 0.000 1.013 264 E CA 0.403 56.803 56.400 -0.000 0.000 0.866 264 E CB 0.101 29.792 29.700 -0.015 0.000 0.832 264 E HN 0.609 nan 8.360 nan 0.000 0.500 265 G N -0.082 108.716 108.800 -0.004 0.000 2.542 265 G HA2 -0.039 3.667 3.960 -0.423 0.000 0.208 265 G HA3 -0.039 3.667 3.960 -0.423 0.000 0.208 265 G C 0.906 175.807 174.900 0.001 0.000 1.976 265 G CA -0.039 45.059 45.100 -0.003 0.000 0.722 265 G HN 0.096 nan 8.290 nan 0.000 0.798 266 E N -0.114 120.085 120.200 -0.002 0.000 2.055 266 E HA -0.148 3.948 4.350 -0.423 0.000 0.209 266 E C 2.206 178.808 176.600 0.003 0.000 1.036 266 E CA 1.304 57.703 56.400 -0.001 0.000 0.849 266 E CB -0.310 29.387 29.700 -0.006 0.000 0.767 266 E HN 0.286 nan 8.360 nan 0.000 0.461 267 L N 0.900 122.129 121.223 0.010 0.000 2.627 267 L HA 0.032 4.118 4.340 -0.423 0.000 0.233 267 L C 0.719 177.604 176.870 0.026 0.000 1.144 267 L CA -0.171 54.682 54.840 0.020 0.000 0.892 267 L CB -0.158 41.923 42.059 0.036 0.000 1.039 267 L HN -0.003 nan 8.230 nan 0.000 0.442 268 K N 1.063 121.476 120.400 0.020 0.000 2.466 268 K HA 0.123 4.189 4.320 -0.423 0.000 0.278 268 K C 1.143 177.756 176.600 0.022 0.000 1.048 268 K CA 1.194 57.495 56.287 0.024 0.000 1.088 268 K CB 0.089 32.599 32.500 0.017 0.000 0.884 268 K HN 0.237 nan 8.250 nan 0.000 0.478 269 G N 3.350 112.167 108.800 0.028 0.000 2.232 269 G HA2 -0.263 3.443 3.960 -0.423 0.000 0.226 269 G HA3 -0.263 3.443 3.960 -0.423 0.000 0.226 269 G C 0.588 175.506 174.900 0.030 0.000 0.996 269 G CA 0.267 45.381 45.100 0.023 0.000 0.626 269 G HN 0.545 nan 8.290 nan 0.000 0.509 270 I N -0.347 120.245 120.570 0.037 0.000 3.132 270 I HA 0.477 4.393 4.170 -0.423 0.000 0.255 270 I C 0.857 177.019 176.117 0.075 0.000 1.118 270 I CA 0.222 61.550 61.300 0.046 0.000 1.463 270 I CB 0.190 38.206 38.000 0.028 0.000 1.356 270 I HN 0.197 nan 8.210 nan 0.000 0.463 271 L N 0.840 122.112 121.223 0.081 0.000 2.309 271 L HA 0.787 4.873 4.340 -0.423 0.000 0.282 271 L C -0.289 176.647 176.870 0.110 0.000 1.036 271 L CA -0.266 54.641 54.840 0.110 0.000 0.806 271 L CB 1.084 43.216 42.059 0.122 0.000 1.220 271 L HN 0.137 nan 8.230 nan 0.000 0.429 272 A N 3.936 126.835 122.820 0.133 0.000 2.387 272 A HA 0.715 4.782 4.320 -0.423 0.000 0.303 272 A C -1.977 175.739 177.584 0.220 0.000 1.145 272 A CA -0.462 51.666 52.037 0.152 0.000 0.801 272 A CB 1.142 20.228 19.000 0.144 0.000 1.342 272 A HN 0.712 nan 8.150 nan 0.000 0.440 273 Y N 0.168 120.505 120.300 0.061 0.000 2.421 273 Y HA 0.627 4.923 4.550 -0.423 0.000 0.339 273 Y C -0.348 175.594 175.900 0.070 0.000 0.996 273 Y CA -0.301 57.831 58.100 0.054 0.000 1.046 273 Y CB 2.064 40.547 38.460 0.038 0.000 1.226 273 Y HN 0.696 nan 8.280 nan 0.000 0.445 274 S N 3.868 119.360 115.700 -0.346 0.000 2.521 274 S HA 0.374 4.590 4.470 -0.423 0.000 0.295 274 S C -0.346 174.037 174.600 -0.363 0.000 1.098 274 S CA -0.569 57.501 58.200 -0.217 0.000 0.999 274 S CB 1.313 64.524 63.200 0.018 0.000 1.034 274 S HN 0.900 nan 8.310 nan 0.000 0.483 275 E N 1.594 121.676 120.200 -0.196 0.000 2.501 275 E HA 0.153 4.249 4.350 -0.423 0.000 0.200 275 E C -0.362 176.207 176.600 -0.052 0.000 1.016 275 E CA -0.021 56.299 56.400 -0.134 0.000 0.921 275 E CB 0.512 30.178 29.700 -0.056 0.000 1.034 275 E HN 0.592 nan 8.360 nan 0.000 0.468 276 E N 2.001 122.181 120.200 -0.035 0.000 2.266 276 E HA 0.150 4.246 4.350 -0.423 0.000 0.277 276 E C -2.268 174.336 176.600 0.006 0.000 1.018 276 E CA -2.030 54.358 56.400 -0.020 0.000 0.840 276 E CB 1.095 30.772 29.700 -0.038 0.000 1.082 276 E HN -0.027 nan 8.360 nan 0.000 0.395 277 P HA 0.223 nan 4.420 nan 0.000 0.238 277 P C -0.428 176.885 177.300 0.022 0.000 1.794 277 P CA 0.084 63.204 63.100 0.032 0.000 1.088 277 P CB 0.041 31.752 31.700 0.018 0.000 1.923 278 L N 2.228 123.474 121.223 0.039 0.000 2.376 278 L HA 0.654 4.741 4.340 -0.423 0.000 0.267 278 L C 0.948 177.802 176.870 -0.027 0.000 1.035 278 L CA -1.240 53.569 54.840 -0.052 0.000 0.800 278 L CB 1.597 43.569 42.059 -0.146 0.000 1.290 278 L HN 0.067 nan 8.230 nan 0.000 0.462 279 V N -2.935 116.883 119.914 -0.159 0.000 3.126 279 V HA 0.385 4.251 4.120 -0.423 0.000 0.314 279 V C 0.884 176.735 176.094 -0.405 0.000 1.138 279 V CA 0.020 62.239 62.300 -0.134 0.000 1.034 279 V CB 1.513 33.317 31.823 -0.032 0.000 1.075 279 V HN 0.912 nan 8.190 nan 0.000 0.442 280 S N 0.808 116.338 115.700 -0.284 0.000 2.380 280 S HA -0.231 3.986 4.470 -0.423 0.000 0.229 280 S C 1.822 176.322 174.600 -0.167 0.000 1.043 280 S CA 1.753 59.812 58.200 -0.234 0.000 1.038 280 S CB -0.699 62.572 63.200 0.118 0.000 0.872 280 S HN 0.830 nan 8.310 nan 0.000 0.456 281 R N 1.816 122.233 120.500 -0.138 0.000 2.139 281 R HA -0.043 4.043 4.340 -0.423 0.000 0.243 281 R C 1.652 177.837 176.300 -0.193 0.000 1.145 281 R CA 1.514 57.535 56.100 -0.133 0.000 0.976 281 R CB -1.361 28.876 30.300 -0.106 0.000 0.866 281 R HN 0.595 nan 8.270 nan 0.000 0.449 282 D N -0.705 119.518 120.400 -0.296 0.000 2.309 282 D HA -0.145 4.241 4.640 -0.423 0.000 0.212 282 D C 1.056 176.946 176.300 -0.682 0.000 0.968 282 D CA 0.982 54.707 54.000 -0.458 0.000 0.882 282 D CB -0.074 40.395 40.800 -0.553 0.000 0.918 282 D HN 0.322 nan 8.370 nan 0.000 0.503 283 Y N -0.138 119.978 120.300 -0.306 0.000 2.458 283 Y HA 0.133 4.425 4.550 -0.430 0.000 0.256 283 Y C 0.636 176.462 175.900 -0.123 0.000 1.159 283 Y CA -0.653 57.307 58.100 -0.234 0.000 1.261 283 Y CB 0.003 38.287 38.460 -0.293 0.000 1.119 283 Y HN -0.224 nan 8.280 nan 0.000 0.524 284 N N 0.851 119.531 118.700 -0.033 0.000 2.438 284 N HA 0.286 4.772 4.740 -0.423 0.000 0.267 284 N C 0.949 176.472 175.510 0.021 0.000 1.222 284 N CA 1.488 54.538 53.050 -0.001 0.000 0.930 284 N CB 0.354 38.812 38.487 -0.048 0.000 1.083 284 N HN 0.501 nan 8.380 nan 0.000 0.476 285 G N 1.459 110.314 108.800 0.092 0.000 2.179 285 G HA2 -0.241 3.466 3.960 -0.423 0.000 0.220 285 G HA3 -0.241 3.466 3.960 -0.423 0.000 0.220 285 G C 0.164 175.077 174.900 0.020 0.000 0.990 285 G CA 0.151 45.296 45.100 0.075 0.000 0.646 285 G HN 0.783 nan 8.290 nan 0.000 0.517 286 S N 0.993 116.721 115.700 0.047 0.000 2.516 286 S HA 0.463 4.679 4.470 -0.423 0.000 0.282 286 S C 1.694 176.302 174.600 0.013 0.000 1.286 286 S CA 1.232 59.463 58.200 0.052 0.000 1.066 286 S CB 0.839 64.158 63.200 0.198 0.000 0.884 286 S HN 1.199 nan 8.310 nan 0.000 0.491 287 T N 2.083 116.582 114.554 -0.092 0.000 3.086 287 T HA 0.218 4.314 4.350 -0.423 0.000 0.250 287 T C 0.659 175.320 174.700 -0.063 0.000 1.074 287 T CA 0.184 62.155 62.100 -0.214 0.000 0.988 287 T CB -0.675 67.835 68.868 -0.596 0.000 0.988 287 T HN 0.519 nan 8.240 nan 0.000 0.530 288 V N -0.926 119.002 119.914 0.025 0.000 3.336 288 V HA 0.560 4.426 4.120 -0.423 0.000 0.304 288 V C 1.282 177.442 176.094 0.111 0.000 1.073 288 V CA -0.495 61.843 62.300 0.065 0.000 1.074 288 V CB 1.003 32.876 31.823 0.083 0.000 1.161 288 V HN 0.179 nan 8.190 nan 0.000 0.460 289 S N -0.217 115.549 115.700 0.110 0.000 2.441 289 S HA 0.166 4.382 4.470 -0.423 0.000 0.224 289 S C 0.890 175.579 174.600 0.148 0.000 1.043 289 S CA 0.835 59.112 58.200 0.129 0.000 0.948 289 S CB 0.138 63.391 63.200 0.089 0.000 0.810 289 S HN 0.847 nan 8.310 nan 0.000 0.504 290 S N 0.744 116.529 115.700 0.141 0.000 2.547 290 S HA 0.580 4.796 4.470 -0.423 0.000 0.281 290 S C -1.295 173.379 174.600 0.123 0.000 1.118 290 S CA -0.506 57.782 58.200 0.148 0.000 0.947 290 S CB 1.691 65.016 63.200 0.207 0.000 1.053 290 S HN 0.138 nan 8.310 nan 0.000 0.482 291 T N 5.023 119.632 114.554 0.092 0.000 2.930 291 T HA 0.399 4.495 4.350 -0.423 0.000 0.313 291 T C -0.315 174.391 174.700 0.011 0.000 1.019 291 T CA -0.500 61.653 62.100 0.089 0.000 1.004 291 T CB 0.318 69.269 68.868 0.139 0.000 0.987 291 T HN 0.474 nan 8.240 nan 0.000 0.456 292 I N 2.805 123.357 120.570 -0.030 0.000 2.556 292 I HA 0.139 4.055 4.170 -0.423 0.000 0.284 292 I C 0.718 176.765 176.117 -0.116 0.000 1.114 292 I CA -0.244 60.967 61.300 -0.148 0.000 1.418 292 I CB 0.495 38.455 38.000 -0.067 0.000 1.394 292 I HN 0.691 nan 8.210 nan 0.000 0.552 293 D N 5.103 125.424 120.400 -0.132 0.000 2.522 293 D HA 0.415 4.801 4.640 -0.423 0.000 0.218 293 D C 1.164 177.375 176.300 -0.149 0.000 1.149 293 D CA -0.140 53.833 54.000 -0.045 0.000 0.981 293 D CB 0.889 41.690 40.800 0.001 0.000 1.041 293 D HN 0.624 nan 8.370 nan 0.000 0.518 294 A N 3.515 126.159 122.820 -0.294 0.000 1.903 294 A HA -0.217 3.849 4.320 -0.423 0.000 0.219 294 A C 2.078 179.595 177.584 -0.112 0.000 1.191 294 A CA 1.183 53.051 52.037 -0.282 0.000 0.638 294 A CB -0.709 17.927 19.000 -0.607 0.000 0.823 294 A HN 0.692 nan 8.150 nan 0.000 0.451 295 L N -0.204 120.966 121.223 -0.088 0.000 2.263 295 L HA -0.170 3.916 4.340 -0.423 0.000 0.216 295 L C 2.184 179.037 176.870 -0.030 0.000 1.111 295 L CA 1.343 56.162 54.840 -0.035 0.000 0.773 295 L CB -0.428 41.624 42.059 -0.012 0.000 0.906 295 L HN 0.315 nan 8.230 nan 0.000 0.439 296 S N -1.758 113.914 115.700 -0.047 0.000 2.548 296 S HA 0.021 4.237 4.470 -0.423 0.000 0.215 296 S C 0.860 175.428 174.600 -0.053 0.000 0.976 296 S CA -0.085 58.083 58.200 -0.053 0.000 0.908 296 S CB -0.057 63.095 63.200 -0.081 0.000 0.781 296 S HN 0.380 nan 8.310 nan 0.000 0.519 297 T N 3.030 117.556 114.554 -0.046 0.000 2.934 297 T HA 0.232 4.328 4.350 -0.423 0.000 0.306 297 T C -0.318 174.367 174.700 -0.024 0.000 1.042 297 T CA 0.576 62.658 62.100 -0.030 0.000 1.145 297 T CB 0.224 69.092 68.868 0.000 0.000 0.982 297 T HN 0.288 nan 8.240 nan 0.000 0.544 298 M N 3.208 122.792 119.600 -0.027 0.000 2.433 298 M HA 0.610 4.836 4.480 -0.423 0.000 0.290 298 M C -1.969 174.312 176.300 -0.031 0.000 1.173 298 M CA -0.702 54.583 55.300 -0.026 0.000 0.905 298 M CB 1.804 34.389 32.600 -0.025 0.000 1.692 298 M HN 0.414 nan 8.290 nan 0.000 0.462 299 V N 5.037 124.930 119.914 -0.035 0.000 2.823 299 V HA 0.667 4.533 4.120 -0.423 0.000 0.312 299 V C -0.904 175.171 176.094 -0.033 0.000 1.072 299 V CA -0.611 61.663 62.300 -0.043 0.000 0.937 299 V CB 2.447 34.232 31.823 -0.064 0.000 1.013 299 V HN 0.803 nan 8.190 nan 0.000 0.430 300 I N 2.326 122.878 120.570 -0.030 0.000 2.534 300 I HA 0.436 4.352 4.170 -0.423 0.000 0.288 300 I C -0.455 175.648 176.117 -0.024 0.000 1.077 300 I CA -0.422 60.865 61.300 -0.023 0.000 1.051 300 I CB 2.016 40.006 38.000 -0.017 0.000 1.234 300 I HN 0.624 nan 8.210 nan 0.000 0.425 301 D N 4.634 125.022 120.400 -0.021 0.000 2.945 301 D HA -0.190 4.196 4.640 -0.423 0.000 0.225 301 D C 1.307 177.592 176.300 -0.025 0.000 1.158 301 D CA 1.782 55.771 54.000 -0.019 0.000 0.805 301 D CB -0.906 39.885 40.800 -0.014 0.000 1.098 301 D HN 1.137 nan 8.370 nan 0.000 0.426 302 G N -0.759 108.020 108.800 -0.035 0.000 2.284 302 G HA2 -0.467 3.239 3.960 -0.423 0.000 0.268 302 G HA3 -0.467 3.239 3.960 -0.423 0.000 0.268 302 G C 1.384 176.248 174.900 -0.059 0.000 0.980 302 G CA 1.372 46.442 45.100 -0.049 0.000 0.631 302 G HN 0.430 nan 8.290 nan 0.000 0.548 303 K N -0.801 119.573 120.400 -0.042 0.000 2.262 303 K HA 0.336 4.402 4.320 -0.423 0.000 0.200 303 K C 1.430 178.013 176.600 -0.029 0.000 1.058 303 K CA 0.566 56.832 56.287 -0.034 0.000 0.974 303 K CB -0.025 32.466 32.500 -0.015 0.000 0.910 303 K HN 0.568 nan 8.250 nan 0.000 0.484 304 M N 1.928 121.513 119.600 -0.024 0.000 2.144 304 M HA 0.238 4.464 4.480 -0.423 0.000 0.356 304 M C -0.868 175.417 176.300 -0.024 0.000 1.217 304 M CA -0.240 55.051 55.300 -0.015 0.000 1.087 304 M CB 1.225 33.819 32.600 -0.009 0.000 1.609 304 M HN -0.179 nan 8.290 nan 0.000 0.467 305 V N 5.141 125.047 119.914 -0.015 0.000 3.001 305 V HA 0.614 4.480 4.120 -0.423 0.000 0.314 305 V C -1.354 174.743 176.094 0.006 0.000 1.099 305 V CA -0.781 61.509 62.300 -0.016 0.000 0.989 305 V CB 2.448 34.250 31.823 -0.035 0.000 1.040 305 V HN 0.957 nan 8.190 nan 0.000 0.434 306 K N 3.628 124.027 120.400 -0.002 0.000 2.323 306 K HA 0.774 4.840 4.320 -0.423 0.000 0.259 306 K C -1.901 174.693 176.600 -0.011 0.000 0.947 306 K CA -0.490 55.795 56.287 -0.003 0.000 0.819 306 K CB 1.836 34.323 32.500 -0.021 0.000 1.109 306 K HN 0.543 nan 8.250 nan 0.000 0.429 307 V N 3.938 123.848 119.914 -0.006 0.000 2.709 307 V HA 0.422 4.288 4.120 -0.423 0.000 0.308 307 V C -0.884 175.105 176.094 -0.175 0.000 1.062 307 V CA -0.992 61.257 62.300 -0.085 0.000 0.901 307 V CB 1.912 33.711 31.823 -0.039 0.000 1.003 307 V HN 0.505 nan 8.190 nan 0.000 0.425 308 V N 3.226 122.970 119.914 -0.282 0.000 2.407 308 V HA 0.558 4.424 4.120 -0.423 0.000 0.291 308 V C -0.083 175.724 176.094 -0.478 0.000 1.018 308 V CA -0.050 62.046 62.300 -0.340 0.000 0.842 308 V CB 1.892 33.527 31.823 -0.312 0.000 0.996 308 V HN 0.900 nan 8.190 nan 0.000 0.426 309 S N 4.566 119.984 115.700 -0.471 0.000 2.482 309 S HA 0.669 4.885 4.470 -0.423 0.000 0.303 309 S C -1.231 173.190 174.600 -0.298 0.000 1.091 309 S CA -0.525 57.433 58.200 -0.403 0.000 1.057 309 S CB 0.879 63.821 63.200 -0.431 0.000 1.031 309 S HN 0.563 nan 8.310 nan 0.000 0.485 310 W N 4.326 125.499 121.300 -0.212 0.000 2.365 310 W HA 0.557 4.962 4.660 -0.424 0.000 0.316 310 W C -0.484 176.001 176.519 -0.057 0.000 1.164 310 W CA -0.567 56.598 57.345 -0.300 0.000 1.204 310 W CB 0.776 29.662 29.460 -0.958 0.000 1.213 310 W HN 0.671 nan 8.180 nan 0.000 0.539 311 Y N 0.271 120.622 120.300 0.085 0.000 2.433 311 Y HA 0.286 4.585 4.550 -0.418 0.000 0.337 311 Y C -0.637 175.319 175.900 0.093 0.000 1.026 311 Y CA -1.661 56.487 58.100 0.080 0.000 1.037 311 Y CB 1.162 39.665 38.460 0.071 0.000 1.245 311 Y HN 0.278 nan 8.280 nan 0.000 0.443 312 D N 4.549 125.045 120.400 0.161 0.000 2.383 312 D HA -0.046 4.340 4.640 -0.423 0.000 0.245 312 D C 0.704 177.071 176.300 0.113 0.000 1.263 312 D CA 0.143 54.196 54.000 0.088 0.000 0.936 312 D CB 0.420 41.308 40.800 0.148 0.000 1.053 312 D HN 0.886 nan 8.370 nan 0.000 0.507 313 N N 3.327 121.992 118.700 -0.059 0.000 2.348 313 N HA -0.206 4.280 4.740 -0.423 0.000 0.185 313 N C 0.760 176.397 175.510 0.212 0.000 1.019 313 N CA 1.012 54.140 53.050 0.129 0.000 0.880 313 N CB 0.061 38.506 38.487 -0.070 0.000 0.965 313 N HN 0.566 nan 8.380 nan 0.000 0.437 314 E N -0.081 120.239 120.200 0.199 0.000 2.166 314 E HA 0.027 4.123 4.350 -0.423 0.000 0.192 314 E C 1.488 178.223 176.600 0.224 0.000 0.967 314 E CA 0.889 57.432 56.400 0.238 0.000 0.840 314 E CB 0.088 29.967 29.700 0.299 0.000 0.795 314 E HN 0.400 nan 8.360 nan 0.000 0.470 315 T N 0.492 115.180 114.554 0.223 0.000 2.732 315 T HA -0.069 4.027 4.350 -0.423 0.000 0.261 315 T C 1.968 176.839 174.700 0.284 0.000 1.040 315 T CA 1.192 63.414 62.100 0.202 0.000 1.145 315 T CB -0.557 68.408 68.868 0.162 0.000 0.866 315 T HN 0.281 nan 8.240 nan 0.000 0.427 316 G N 0.188 109.134 108.800 0.244 0.000 2.421 316 G HA2 -0.245 3.461 3.960 -0.423 0.000 0.216 316 G HA3 -0.245 3.461 3.960 -0.423 0.000 0.216 316 G C 1.422 176.469 174.900 0.246 0.000 1.171 316 G CA 0.682 45.916 45.100 0.224 0.000 0.775 316 G HN 0.473 nan 8.290 nan 0.000 0.543 317 Y N 2.067 122.464 120.300 0.162 0.000 2.165 317 Y HA -0.165 4.125 4.550 -0.433 0.000 0.286 317 Y C 3.126 179.078 175.900 0.087 0.000 1.155 317 Y CA 1.702 59.874 58.100 0.119 0.000 1.164 317 Y CB -0.366 38.171 38.460 0.128 0.000 0.978 317 Y HN 0.227 nan 8.280 nan 0.000 0.513 318 S N -0.867 114.861 115.700 0.047 0.000 2.368 318 S HA -0.216 4.001 4.470 -0.423 0.000 0.225 318 S C 1.603 176.088 174.600 -0.192 0.000 1.030 318 S CA 1.589 59.728 58.200 -0.102 0.000 0.999 318 S CB -0.476 62.685 63.200 -0.065 0.000 0.844 318 S HN 0.636 nan 8.310 nan 0.000 0.459 319 H N 0.998 120.019 119.070 -0.081 0.000 2.423 319 H HA 0.124 4.419 4.556 -0.436 0.000 0.297 319 H C 2.336 177.601 175.328 -0.104 0.000 1.075 319 H CA 1.042 57.046 56.048 -0.074 0.000 1.342 319 H CB 0.073 29.813 29.762 -0.035 0.000 1.395 319 H HN 0.047 nan 8.280 nan 0.000 0.530 320 R N 0.194 120.671 120.500 -0.038 0.000 2.081 320 R HA -0.073 4.013 4.340 -0.423 0.000 0.235 320 R C 2.357 178.540 176.300 -0.195 0.000 1.131 320 R CA 0.793 56.822 56.100 -0.118 0.000 0.960 320 R CB -0.976 29.246 30.300 -0.129 0.000 0.856 320 R HN 0.249 nan 8.270 nan 0.000 0.436 321 V N 0.776 120.503 119.914 -0.312 0.000 2.332 321 V HA -0.205 3.661 4.120 -0.423 0.000 0.248 321 V C 2.555 178.546 176.094 -0.172 0.000 1.055 321 V CA 1.614 63.750 62.300 -0.272 0.000 1.038 321 V CB -0.484 31.152 31.823 -0.312 0.000 0.651 321 V HN 0.028 nan 8.190 nan 0.000 0.450 322 V N 0.046 119.861 119.914 -0.165 0.000 2.358 322 V HA -0.237 3.629 4.120 -0.423 0.000 0.246 322 V C 2.255 178.297 176.094 -0.086 0.000 1.047 322 V CA 2.135 64.355 62.300 -0.132 0.000 1.035 322 V CB -0.680 31.040 31.823 -0.171 0.000 0.658 322 V HN 0.543 nan 8.190 nan 0.000 0.452 323 D N -0.139 120.220 120.400 -0.068 0.000 2.097 323 D HA -0.142 4.244 4.640 -0.423 0.000 0.195 323 D C 1.919 178.203 176.300 -0.028 0.000 0.989 323 D CA 1.136 55.115 54.000 -0.034 0.000 0.827 323 D CB -0.324 40.457 40.800 -0.032 0.000 0.966 323 D HN 0.339 nan 8.370 nan 0.000 0.456 324 L N 0.842 122.024 121.223 -0.068 0.000 2.017 324 L HA -0.040 4.046 4.340 -0.423 0.000 0.208 324 L C 2.082 178.924 176.870 -0.047 0.000 1.073 324 L CA 1.846 56.648 54.840 -0.064 0.000 0.745 324 L CB -0.879 41.115 42.059 -0.109 0.000 0.894 324 L HN -0.014 nan 8.230 nan 0.000 0.432 325 A N -0.369 122.406 122.820 -0.075 0.000 1.908 325 A HA -0.159 3.907 4.320 -0.423 0.000 0.218 325 A C 2.427 179.975 177.584 -0.060 0.000 1.181 325 A CA 2.030 54.019 52.037 -0.081 0.000 0.627 325 A CB -1.210 17.732 19.000 -0.095 0.000 0.818 325 A HN 0.601 nan 8.150 nan 0.000 0.445 326 A N -2.030 120.770 122.820 -0.034 0.000 1.968 326 A HA 0.019 4.085 4.320 -0.423 0.000 0.217 326 A C 2.089 179.678 177.584 0.009 0.000 1.169 326 A CA 1.491 53.518 52.037 -0.017 0.000 0.638 326 A CB -0.635 18.360 19.000 -0.008 0.000 0.812 326 A HN 0.698 nan 8.150 nan 0.000 0.446 327 Y N 0.319 120.560 120.300 -0.098 0.000 2.153 327 Y HA -0.119 4.176 4.550 -0.423 0.000 0.289 327 Y C 2.015 177.833 175.900 -0.136 0.000 1.127 327 Y CA 1.501 59.540 58.100 -0.101 0.000 1.131 327 Y CB -0.358 38.028 38.460 -0.124 0.000 0.995 327 Y HN 0.233 nan 8.280 nan 0.000 0.505 328 I N 0.192 120.633 120.570 -0.214 0.000 2.113 328 I HA -0.439 3.477 4.170 -0.423 0.000 0.242 328 I C 2.625 178.629 176.117 -0.188 0.000 1.064 328 I CA 1.681 62.746 61.300 -0.391 0.000 1.320 328 I CB -0.792 37.024 38.000 -0.307 0.000 1.028 328 I HN 0.395 nan 8.210 nan 0.000 0.406 329 A N 0.455 123.201 122.820 -0.124 0.000 1.940 329 A HA -0.259 3.807 4.320 -0.423 0.000 0.219 329 A C 2.408 179.941 177.584 -0.086 0.000 1.176 329 A CA 2.347 54.339 52.037 -0.076 0.000 0.631 329 A CB -0.880 18.084 19.000 -0.060 0.000 0.814 329 A HN 0.594 nan 8.150 nan 0.000 0.446 330 S N -0.773 114.847 115.700 -0.133 0.000 2.447 330 S HA -0.072 4.144 4.470 -0.423 0.000 0.233 330 S C 1.470 175.991 174.600 -0.133 0.000 1.006 330 S CA 1.184 59.309 58.200 -0.125 0.000 0.957 330 S CB -0.111 63.014 63.200 -0.127 0.000 0.773 330 S HN 0.423 nan 8.310 nan 0.000 0.507 331 K N 1.628 121.933 120.400 -0.158 0.000 2.426 331 K HA 0.357 4.424 4.320 -0.423 0.000 0.193 331 K C 1.084 177.682 176.600 -0.003 0.000 1.028 331 K CA 0.582 56.825 56.287 -0.072 0.000 1.047 331 K CB -0.577 31.925 32.500 0.003 0.000 0.821 331 K HN 0.611 nan 8.250 nan 0.000 0.513 332 G N 0.931 109.731 108.800 0.001 0.000 2.885 332 G HA2 0.001 3.708 3.960 -0.423 0.000 0.685 332 G HA3 0.001 3.708 3.960 -0.423 0.000 0.685 332 G C -1.469 173.455 174.900 0.040 0.000 1.216 332 G CA -0.932 44.175 45.100 0.012 0.000 0.790 332 G HN -0.033 nan 8.290 nan 0.000 0.631 333 L N 0.000 121.237 121.223 0.024 0.000 2.949 333 L HA 0.000 4.086 4.340 -0.423 0.000 0.249 333 L CA 0.000 54.856 54.840 0.027 0.000 0.813 333 L CB 0.000 42.064 42.059 0.008 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502