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 3bpn_1_C DATA FIRST_RESID 30 DATA SEQUENCE ETQPPVTNLS VSVENLCTVI WTWNPPEGAS SNcSLWYFSH FGDKQDKKIA DATA SEQUENCE PETRRSIEVP LNERIcLQVG SQcSTNESEK PSILVEKcIS PPEGDPESAV DATA SEQUENCE TELQcIWHNL SYMKcSWLPG RNTSPDTNYT LYYWHRSLEK IHQcENIFRE DATA SEQUENCE GQYFGcSFDL TKVXXXXXXQ HSVQIMVKDN AGKIKPSFNI VPLTSRVKPD DATA SEQUENCE PPHIKNLSFH NDDLYVQWEN PQNFISRcLF YEVEVNNSQT ETHNVFYVQE DATA SEQUENCE AKcEXXXXXX XXENTScFMV PGVLPDTLNT VRIRVKTNKL cYEDDKLWSN DATA SEQUENCE WSQEMSIGK 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.587 176.600 -0.021 0.000 1.382 30 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 30 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 31 T N 0.753 115.297 114.554 -0.016 0.000 2.991 31 T HA 0.292 4.641 4.350 -0.002 0.000 0.303 31 T C -1.414 173.281 174.700 -0.009 0.000 1.015 31 T CA -0.721 61.369 62.100 -0.017 0.000 1.007 31 T CB 1.087 69.945 68.868 -0.016 0.000 1.034 31 T HN -0.169 nan 8.240 nan 0.000 0.446 32 Q N 4.215 124.010 119.800 -0.008 0.000 2.260 32 Q HA 0.464 4.802 4.340 -0.002 0.000 0.238 32 Q C -2.167 173.837 176.000 0.007 0.000 0.948 32 Q CA -2.272 53.532 55.803 0.001 0.000 0.895 32 Q CB 1.002 29.741 28.738 0.001 0.000 1.218 32 Q HN 0.555 nan 8.270 nan 0.000 0.470 33 P HA 0.191 nan 4.420 nan 0.000 0.272 33 P C -2.499 174.819 177.300 0.029 0.000 1.223 33 P CA -1.192 61.921 63.100 0.021 0.000 0.784 33 P CB -0.333 31.384 31.700 0.027 0.000 0.923 34 P HA -0.007 nan 4.420 nan 0.000 0.272 34 P C -0.177 177.141 177.300 0.030 0.000 1.254 34 P CA -0.202 62.905 63.100 0.011 0.000 0.795 34 P CB 0.075 31.775 31.700 -0.001 0.000 1.022 35 V N -2.517 117.392 119.914 -0.009 0.000 3.133 35 V HA 0.520 4.638 4.120 -0.002 0.000 0.305 35 V C -0.214 175.903 176.094 0.037 0.000 1.084 35 V CA -0.089 62.216 62.300 0.008 0.000 1.089 35 V CB 0.336 32.028 31.823 -0.219 0.000 1.073 35 V HN 0.515 nan 8.190 nan 0.000 0.477 36 T N 2.494 117.108 114.554 0.099 0.000 2.829 36 T HA 0.456 4.805 4.350 -0.002 0.000 0.280 36 T C 0.019 174.783 174.700 0.107 0.000 0.999 36 T CA 0.079 62.232 62.100 0.089 0.000 0.983 36 T CB 0.845 69.764 68.868 0.085 0.000 0.968 36 T HN 1.486 nan 8.240 nan 0.000 0.446 37 N N -0.262 118.484 118.700 0.078 0.000 2.714 37 N HA -0.198 4.541 4.740 -0.002 0.000 0.252 37 N C -0.455 175.122 175.510 0.113 0.000 1.014 37 N CA 0.036 53.132 53.050 0.077 0.000 0.735 37 N CB -2.167 36.352 38.487 0.055 0.000 0.924 37 N HN 0.584 nan 8.380 nan 0.000 0.540 38 L N 0.275 121.580 121.223 0.137 0.000 2.700 38 L HA 0.130 4.468 4.340 -0.002 0.000 0.272 38 L C 0.581 177.551 176.870 0.166 0.000 1.176 38 L CA 0.572 55.535 54.840 0.204 0.000 0.961 38 L CB -0.243 41.919 42.059 0.171 0.000 1.249 38 L HN 0.578 nan 8.230 nan 0.000 0.487 39 S N 3.920 119.715 115.700 0.158 0.000 2.648 39 S HA 0.839 5.308 4.470 -0.002 0.000 0.305 39 S C -0.663 173.937 174.600 0.001 0.000 1.094 39 S CA -0.763 57.474 58.200 0.063 0.000 0.983 39 S CB 2.103 65.310 63.200 0.013 0.000 1.101 39 S HN 0.634 nan 8.310 nan 0.000 0.514 40 V N 1.939 121.769 119.914 -0.140 0.000 2.655 40 V HA 0.729 4.847 4.120 -0.002 0.000 0.301 40 V C -0.748 175.151 176.094 -0.325 0.000 1.082 40 V CA 0.090 62.155 62.300 -0.391 0.000 0.899 40 V CB 1.610 33.019 31.823 -0.691 0.000 1.014 40 V HN 1.394 nan 8.190 nan 0.000 0.429 41 S N 5.521 121.025 115.700 -0.326 0.000 2.634 41 S HA 0.912 5.380 4.470 -0.002 0.000 0.296 41 S C -0.936 173.490 174.600 -0.290 0.000 1.104 41 S CA -0.816 57.231 58.200 -0.255 0.000 0.920 41 S CB 2.066 65.155 63.200 -0.184 0.000 1.111 41 S HN 0.860 nan 8.310 nan 0.000 0.493 42 V N 1.166 120.934 119.914 -0.242 0.000 2.555 42 V HA 0.592 4.710 4.120 -0.002 0.000 0.302 42 V C -0.134 175.827 176.094 -0.223 0.000 1.038 42 V CA -0.610 61.543 62.300 -0.244 0.000 0.887 42 V CB 1.128 32.813 31.823 -0.230 0.000 0.991 42 V HN 0.994 nan 8.190 nan 0.000 0.434 43 E N 2.316 122.368 120.200 -0.246 0.000 2.303 43 E HA 0.506 4.854 4.350 -0.002 0.000 0.254 43 E C -0.104 176.267 176.600 -0.382 0.000 0.979 43 E CA -0.727 55.504 56.400 -0.282 0.000 0.843 43 E CB 1.043 30.584 29.700 -0.265 0.000 1.245 43 E HN 0.797 nan 8.360 nan 0.000 0.413 44 N N -0.662 117.724 118.700 -0.524 0.000 1.149 44 N HA -0.296 4.443 4.740 -0.002 0.000 0.118 44 N C 0.467 175.729 175.510 -0.414 0.000 0.756 44 N CA 1.091 53.679 53.050 -0.769 0.000 0.861 44 N CB -0.868 36.785 38.487 -1.390 0.000 1.099 44 N HN 0.295 nan 8.380 nan 0.000 0.597 45 L N 0.586 121.632 121.223 -0.295 0.000 2.286 45 L HA 0.250 4.589 4.340 -0.002 0.000 0.203 45 L C 1.453 178.315 176.870 -0.014 0.000 1.068 45 L CA 1.777 56.593 54.840 -0.040 0.000 0.811 45 L CB -0.169 41.965 42.059 0.125 0.000 0.989 45 L HN 0.873 nan 8.230 nan 0.000 0.467 46 C N -3.226 116.007 119.300 -0.111 0.000 3.573 46 C HA 0.384 4.842 4.460 -0.002 0.000 0.319 46 C C 0.286 175.166 174.990 -0.182 0.000 2.699 46 C CA -0.672 58.207 59.018 -0.231 0.000 1.507 46 C CB -1.434 26.098 27.740 -0.347 0.000 2.945 46 C HN 0.208 nan 8.230 nan 0.000 0.438 47 T N 2.430 116.866 114.554 -0.196 0.000 3.162 47 T HA 0.348 4.696 4.350 -0.002 0.000 0.316 47 T C 0.502 175.095 174.700 -0.177 0.000 1.182 47 T CA 0.168 62.175 62.100 -0.155 0.000 1.015 47 T CB 0.219 68.962 68.868 -0.209 0.000 1.089 47 T HN 0.473 nan 8.240 nan 0.000 0.646 48 V N 5.102 124.914 119.914 -0.170 0.000 2.529 48 V HA 0.239 4.358 4.120 -0.002 0.000 0.292 48 V C 0.414 176.375 176.094 -0.222 0.000 1.028 48 V CA -0.197 61.931 62.300 -0.288 0.000 1.074 48 V CB -0.120 31.488 31.823 -0.357 0.000 0.958 48 V HN 0.706 nan 8.190 nan 0.000 0.481 49 I N 4.634 125.012 120.570 -0.320 0.000 2.410 49 I HA 0.352 4.521 4.170 -0.002 0.000 0.286 49 I C -0.213 175.788 176.117 -0.194 0.000 1.009 49 I CA -0.328 60.892 61.300 -0.135 0.000 1.111 49 I CB 1.377 39.310 38.000 -0.111 0.000 1.262 49 I HN 0.544 nan 8.210 nan 0.000 0.443 50 W N 4.257 125.580 121.300 0.038 0.000 2.313 50 W HA 0.446 5.105 4.660 -0.002 0.000 0.328 50 W C 0.207 176.739 176.519 0.022 0.000 1.197 50 W CA -0.222 57.183 57.345 0.099 0.000 1.235 50 W CB 2.086 31.692 29.460 0.243 0.000 1.158 50 W HN 0.325 nan 8.180 nan 0.000 0.578 51 T N 2.514 117.219 114.554 0.252 0.000 2.933 51 T HA 0.532 4.880 4.350 -0.002 0.000 0.305 51 T C -1.522 173.290 174.700 0.186 0.000 1.092 51 T CA -0.250 61.851 62.100 0.002 0.000 1.008 51 T CB 1.199 70.018 68.868 -0.082 0.000 1.102 51 T HN 0.453 nan 8.240 nan 0.000 0.469 52 W N 2.645 123.909 121.300 -0.059 0.000 2.961 52 W HA 0.748 5.407 4.660 -0.003 0.000 0.368 52 W C -1.519 174.924 176.519 -0.127 0.000 1.213 52 W CA -0.843 56.451 57.345 -0.085 0.000 1.173 52 W CB 0.568 29.965 29.460 -0.105 0.000 1.487 52 W HN 0.351 nan 8.180 nan 0.000 0.585 53 N N 0.934 119.777 118.700 0.239 0.000 2.362 53 N HA 0.563 5.301 4.740 -0.002 0.000 0.299 53 N C -2.671 172.987 175.510 0.248 0.000 1.170 53 N CA -1.881 51.247 53.050 0.130 0.000 0.825 53 N CB 1.726 40.266 38.487 0.088 0.000 1.299 53 N HN 0.022 nan 8.380 nan 0.000 0.502 54 P HA 0.178 nan 4.420 nan 0.000 0.270 54 P C -2.292 175.146 177.300 0.230 0.000 1.227 54 P CA -0.518 62.785 63.100 0.339 0.000 0.788 54 P CB -0.215 31.640 31.700 0.259 0.000 0.926 55 P HA 0.085 nan 4.420 nan 0.000 0.274 55 P C -0.586 176.767 177.300 0.088 0.000 1.264 55 P CA 0.162 63.338 63.100 0.127 0.000 0.795 55 P CB 0.410 32.172 31.700 0.104 0.000 1.064 56 E N -0.225 120.012 120.200 0.061 0.000 2.151 56 E HA 0.391 4.739 4.350 -0.002 0.000 0.275 56 E C 0.462 177.082 176.600 0.034 0.000 0.936 56 E CA -0.478 55.949 56.400 0.045 0.000 0.777 56 E CB 0.796 30.518 29.700 0.037 0.000 1.108 56 E HN 0.748 nan 8.360 nan 0.000 0.401 57 G N 2.614 111.431 108.800 0.029 0.000 2.273 57 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.280 57 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.280 57 G C 0.417 175.329 174.900 0.019 0.000 1.047 57 G CA 0.330 45.443 45.100 0.021 0.000 0.869 57 G HN 0.692 nan 8.290 nan 0.000 0.502 58 A N -0.228 122.607 122.820 0.024 0.000 2.310 58 A HA 0.740 5.059 4.320 -0.002 0.000 0.260 58 A C 1.225 178.816 177.584 0.011 0.000 1.112 58 A CA 0.687 52.735 52.037 0.018 0.000 0.804 58 A CB 0.236 19.250 19.000 0.023 0.000 1.081 58 A HN 1.237 nan 8.150 nan 0.000 0.499 59 S N 0.269 115.973 115.700 0.007 0.000 2.546 59 S HA 0.126 4.594 4.470 -0.002 0.000 0.290 59 S C 1.691 176.294 174.600 0.004 0.000 1.290 59 S CA 0.255 58.458 58.200 0.005 0.000 1.069 59 S CB 0.694 63.897 63.200 0.004 0.000 0.846 59 S HN 1.013 nan 8.310 nan 0.000 0.495 60 S N 3.103 118.805 115.700 0.004 0.000 2.406 60 S HA -0.067 4.402 4.470 -0.002 0.000 0.228 60 S C 1.146 175.748 174.600 0.002 0.000 1.020 60 S CA 0.567 58.768 58.200 0.002 0.000 0.965 60 S CB -0.247 62.955 63.200 0.003 0.000 0.798 60 S HN 0.651 nan 8.310 nan 0.000 0.488 61 N N 0.922 119.625 118.700 0.005 0.000 2.515 61 N HA 0.103 4.842 4.740 -0.002 0.000 0.191 61 N C -0.241 175.277 175.510 0.014 0.000 1.182 61 N CA 0.113 53.168 53.050 0.009 0.000 0.879 61 N CB -0.462 38.030 38.487 0.008 0.000 0.984 61 N HN 0.482 nan 8.380 nan 0.000 0.453 62 c N 2.232 120.839 118.600 0.011 0.000 2.303 62 c HA 0.368 4.936 4.570 -0.002 0.000 0.341 62 c C 0.877 174.975 174.090 0.013 0.000 1.244 62 c CA -1.007 55.334 56.329 0.020 0.000 1.765 62 c CB -1.184 41.332 42.510 0.010 0.000 2.379 62 c HN 0.447 nan 8.230 nan 0.000 0.530 63 S N 6.512 122.245 115.700 0.055 0.000 2.498 63 S HA 0.332 4.800 4.470 -0.002 0.000 0.281 63 S C -0.557 174.028 174.600 -0.025 0.000 1.265 63 S CA -0.461 57.761 58.200 0.037 0.000 1.071 63 S CB 0.515 63.833 63.200 0.197 0.000 0.894 63 S HN 0.739 nan 8.310 nan 0.000 0.491 64 L N 5.143 126.191 121.223 -0.292 0.000 2.261 64 L HA 0.585 4.924 4.340 -0.002 0.000 0.289 64 L C -1.205 175.267 176.870 -0.663 0.000 1.059 64 L CA -0.266 54.356 54.840 -0.364 0.000 0.816 64 L CB -0.301 41.576 42.059 -0.303 0.000 1.191 64 L HN 0.833 nan 8.230 nan 0.000 0.431 65 W N 4.332 125.409 121.300 -0.372 0.000 2.819 65 W HA 0.535 5.194 4.660 -0.000 0.000 0.337 65 W C -1.121 175.152 176.519 -0.410 0.000 1.077 65 W CA -0.458 56.708 57.345 -0.298 0.000 1.226 65 W CB 1.178 30.581 29.460 -0.095 0.000 1.419 65 W HN 0.279 nan 8.180 nan 0.000 0.502 66 Y N 2.228 122.744 120.300 0.360 0.000 2.377 66 Y HA 0.531 5.080 4.550 -0.002 0.000 0.339 66 Y C -0.445 175.588 175.900 0.222 0.000 1.011 66 Y CA -1.410 56.842 58.100 0.253 0.000 1.093 66 Y CB 1.247 39.908 38.460 0.334 0.000 1.201 66 Y HN 0.285 nan 8.280 nan 0.000 0.455 67 F N 3.281 123.276 119.950 0.075 0.000 2.458 67 F HA 0.768 5.294 4.527 -0.002 0.000 0.336 67 F C -0.545 175.126 175.800 -0.215 0.000 1.114 67 F CA -0.546 57.422 58.000 -0.054 0.000 0.987 67 F CB 1.174 40.117 39.000 -0.094 0.000 1.130 67 F HN 0.482 nan 8.300 nan 0.000 0.458 68 S N 5.072 120.109 115.700 -1.105 0.000 2.556 68 S HA 0.734 5.203 4.470 -0.002 0.000 0.271 68 S C -1.377 172.564 174.600 -1.099 0.000 1.135 68 S CA -0.692 56.857 58.200 -1.085 0.000 0.858 68 S CB 1.904 64.741 63.200 -0.605 0.000 1.114 68 S HN 1.082 nan 8.310 nan 0.000 0.468 69 H N -0.622 117.962 119.070 -0.811 0.000 3.003 69 H HA 0.613 5.167 4.556 -0.003 0.000 0.327 69 H C -1.732 173.296 175.328 -0.500 0.000 1.353 69 H CA -1.091 54.542 56.048 -0.693 0.000 1.142 69 H CB 0.202 29.672 29.762 -0.487 0.000 1.864 69 H HN 0.442 nan 8.280 nan 0.000 0.529 70 F N 0.874 120.797 119.950 -0.045 0.000 2.390 70 F HA 0.369 4.894 4.527 -0.002 0.000 0.307 70 F C 1.775 177.532 175.800 -0.071 0.000 1.227 70 F CA 0.457 58.401 58.000 -0.094 0.000 1.179 70 F CB 0.214 39.161 39.000 -0.090 0.000 1.280 70 F HN 0.787 nan 8.300 nan 0.000 0.548 71 G N 0.304 109.205 108.800 0.168 0.000 2.368 71 G HA2 0.133 4.092 3.960 -0.002 0.000 0.233 71 G HA3 0.133 4.092 3.960 -0.002 0.000 0.233 71 G C -0.124 174.771 174.900 -0.008 0.000 1.267 71 G CA -0.029 45.105 45.100 0.056 0.000 0.873 71 G HN 0.816 nan 8.290 nan 0.000 0.539 72 D N 0.511 120.869 120.400 -0.069 0.000 2.981 72 D HA -0.179 4.460 4.640 -0.002 0.000 0.223 72 D C 0.711 176.887 176.300 -0.206 0.000 1.151 72 D CA 1.224 55.166 54.000 -0.097 0.000 0.827 72 D CB -1.206 39.571 40.800 -0.038 0.000 1.101 72 D HN 0.924 nan 8.370 nan 0.000 0.426 73 K N -0.970 119.135 120.400 -0.492 0.000 3.012 73 K HA -0.335 3.983 4.320 -0.002 0.000 0.259 73 K C 1.239 177.631 176.600 -0.347 0.000 0.989 73 K CA 1.345 57.097 56.287 -0.891 0.000 0.728 73 K CB -1.341 30.842 32.500 -0.529 0.000 1.260 73 K HN 0.514 nan 8.250 nan 0.000 0.480 74 Q N 1.119 120.805 119.800 -0.189 0.000 2.083 74 Q HA -0.121 4.217 4.340 -0.002 0.000 0.198 74 Q C 0.137 176.126 176.000 -0.019 0.000 0.969 74 Q CA 1.703 57.485 55.803 -0.035 0.000 0.838 74 Q CB 0.336 29.125 28.738 0.085 0.000 0.900 74 Q HN 0.391 nan 8.270 nan 0.000 0.436 75 D N 0.481 120.825 120.400 -0.094 0.000 2.346 75 D HA 0.129 4.768 4.640 -0.002 0.000 0.255 75 D C -1.297 174.836 176.300 -0.280 0.000 1.276 75 D CA -0.565 53.352 54.000 -0.138 0.000 0.941 75 D CB 0.495 41.266 40.800 -0.049 0.000 1.199 75 D HN 0.117 nan 8.370 nan 0.000 0.537 76 K N 1.738 122.061 120.400 -0.128 0.000 2.102 76 K HA 0.604 4.923 4.320 -0.002 0.000 0.244 76 K C -0.292 176.228 176.600 -0.134 0.000 1.021 76 K CA -0.970 55.237 56.287 -0.133 0.000 0.913 76 K CB 1.557 34.118 32.500 0.103 0.000 1.062 76 K HN 0.206 nan 8.250 nan 0.000 0.485 77 K N 0.949 121.252 120.400 -0.162 0.000 2.589 77 K HA 0.297 4.615 4.320 -0.002 0.000 0.265 77 K C -1.951 174.643 176.600 -0.010 0.000 0.935 77 K CA -0.578 55.666 56.287 -0.073 0.000 0.850 77 K CB 1.462 33.900 32.500 -0.104 0.000 1.372 77 K HN 0.751 nan 8.250 nan 0.000 0.420 78 I N 2.544 123.174 120.570 0.100 0.000 2.466 78 I HA 0.694 4.862 4.170 -0.002 0.000 0.289 78 I C -0.665 175.600 176.117 0.245 0.000 1.026 78 I CA -0.665 60.750 61.300 0.192 0.000 1.078 78 I CB 2.011 40.109 38.000 0.164 0.000 1.249 78 I HN 0.791 nan 8.210 nan 0.000 0.429 79 A N 7.290 130.336 122.820 0.377 0.000 2.610 79 A HA 0.739 5.057 4.320 -0.002 0.000 0.291 79 A C -2.528 175.357 177.584 0.503 0.000 1.086 79 A CA -1.002 51.300 52.037 0.442 0.000 0.677 79 A CB 1.481 20.648 19.000 0.278 0.000 1.278 79 A HN 0.443 nan 8.150 nan 0.000 0.414 80 P HA 0.005 nan 4.420 nan 0.000 0.222 80 P C 0.185 177.639 177.300 0.257 0.000 1.153 80 P CA 0.866 63.994 63.100 0.046 0.000 0.798 80 P CB 0.047 31.545 31.700 -0.335 0.000 0.796 81 E N 0.485 120.774 120.200 0.149 0.000 2.452 81 E HA 0.024 4.372 4.350 -0.002 0.000 0.261 81 E C 0.881 177.368 176.600 -0.189 0.000 0.987 81 E CA 0.668 57.057 56.400 -0.017 0.000 0.926 81 E CB -0.302 29.366 29.700 -0.053 0.000 0.934 81 E HN 0.161 nan 8.360 nan 0.000 0.452 82 T N 1.192 115.393 114.554 -0.589 0.000 3.324 82 T HA 0.198 4.547 4.350 -0.002 0.000 0.250 82 T C 0.176 173.593 174.700 -2.138 0.000 1.059 82 T CA -0.478 60.706 62.100 -1.527 0.000 0.951 82 T CB -0.686 67.521 68.868 -1.102 0.000 1.030 82 T HN 0.472 nan 8.240 nan 0.000 0.576 83 R N -0.621 119.097 120.500 -1.304 0.000 2.680 83 R HA 0.703 5.041 4.340 -0.002 0.000 0.269 83 R C -1.506 174.643 176.300 -0.251 0.000 1.026 83 R CA -1.260 54.349 56.100 -0.819 0.000 0.889 83 R CB 1.660 31.708 30.300 -0.420 0.000 1.241 83 R HN 0.082 nan 8.270 nan 0.000 0.463 84 R N 1.755 122.295 120.500 0.066 0.000 2.512 84 R HA 0.309 4.647 4.340 -0.002 0.000 0.291 84 R C -1.550 174.932 176.300 0.305 0.000 1.097 84 R CA -0.370 55.843 56.100 0.190 0.000 0.940 84 R CB 2.018 32.457 30.300 0.231 0.000 1.198 84 R HN 0.968 nan 8.270 nan 0.000 0.429 85 S N 5.134 120.962 115.700 0.212 0.000 2.537 85 S HA 0.780 5.248 4.470 -0.002 0.000 0.301 85 S C 0.023 174.762 174.600 0.232 0.000 1.092 85 S CA -0.747 57.589 58.200 0.226 0.000 1.048 85 S CB 1.408 64.666 63.200 0.097 0.000 1.053 85 S HN 0.596 nan 8.310 nan 0.000 0.501 86 I N -1.716 119.009 120.570 0.258 0.000 2.994 86 I HA 0.612 4.781 4.170 -0.002 0.000 0.306 86 I C -0.841 175.354 176.117 0.129 0.000 1.195 86 I CA -0.959 60.473 61.300 0.219 0.000 1.001 86 I CB 2.186 40.383 38.000 0.329 0.000 1.244 86 I HN 0.717 nan 8.210 nan 0.000 0.437 87 E N 3.350 123.615 120.200 0.109 0.000 2.014 87 E HA 0.531 4.880 4.350 -0.002 0.000 0.275 87 E C -1.706 174.922 176.600 0.046 0.000 0.997 87 E CA -0.502 55.942 56.400 0.073 0.000 0.804 87 E CB 1.691 31.461 29.700 0.116 0.000 1.090 87 E HN 0.568 nan 8.360 nan 0.000 0.401 88 V N 5.904 125.806 119.914 -0.019 0.000 2.808 88 V HA 0.434 4.552 4.120 -0.002 0.000 0.308 88 V C -2.622 173.381 176.094 -0.151 0.000 1.099 88 V CA -2.380 59.881 62.300 -0.064 0.000 0.920 88 V CB 2.258 34.023 31.823 -0.097 0.000 1.014 88 V HN 0.596 nan 8.190 nan 0.000 0.425 89 P HA 0.202 nan 4.420 nan 0.000 0.268 89 P C -0.041 177.052 177.300 -0.345 0.000 1.208 89 P CA 0.280 63.270 63.100 -0.183 0.000 0.777 89 P CB 0.399 32.101 31.700 0.002 0.000 0.875 90 L N 2.149 122.938 121.223 -0.723 0.000 3.062 90 L HA 0.205 4.544 4.340 -0.002 0.000 0.255 90 L C 1.275 178.091 176.870 -0.090 0.000 1.274 90 L CA 0.006 54.517 54.840 -0.548 0.000 1.047 90 L CB -0.373 41.157 42.059 -0.882 0.000 1.402 90 L HN 0.311 nan 8.230 nan 0.000 0.550 91 N N 0.252 118.997 118.700 0.075 0.000 2.270 91 N HA -0.019 4.720 4.740 -0.002 0.000 0.181 91 N C 0.496 176.041 175.510 0.058 0.000 1.016 91 N CA 0.842 53.982 53.050 0.149 0.000 0.870 91 N CB 0.493 39.069 38.487 0.147 0.000 0.979 91 N HN 0.500 nan 8.380 nan 0.000 0.431 92 E N 0.140 120.346 120.200 0.009 0.000 2.264 92 E HA 0.307 4.656 4.350 -0.002 0.000 0.260 92 E C -0.388 176.196 176.600 -0.028 0.000 0.961 92 E CA -0.831 55.566 56.400 -0.005 0.000 0.834 92 E CB 2.367 32.060 29.700 -0.011 0.000 1.230 92 E HN -0.047 nan 8.360 nan 0.000 0.412 93 R N 1.632 122.122 120.500 -0.017 0.000 2.441 93 R HA 0.360 4.699 4.340 -0.002 0.000 0.284 93 R C -0.685 175.605 176.300 -0.017 0.000 1.070 93 R CA -0.098 55.993 56.100 -0.014 0.000 1.047 93 R CB 0.262 30.563 30.300 0.003 0.000 1.016 93 R HN 0.426 nan 8.270 nan 0.000 0.477 94 I N 0.712 121.285 120.570 0.004 0.000 2.582 94 I HA 0.463 4.632 4.170 -0.002 0.000 0.292 94 I C -1.168 175.037 176.117 0.147 0.000 1.066 94 I CA -0.944 60.365 61.300 0.015 0.000 1.053 94 I CB 2.134 40.102 38.000 -0.053 0.000 1.241 94 I HN 0.452 nan 8.210 nan 0.000 0.421 95 c N 5.273 123.944 118.600 0.117 0.000 2.498 95 c HA 0.741 5.309 4.570 -0.002 0.000 0.316 95 c C -0.349 173.788 174.090 0.080 0.000 1.209 95 c CA -0.573 55.853 56.329 0.161 0.000 1.518 95 c CB 1.375 43.948 42.510 0.105 0.000 2.147 95 c HN 0.742 nan 8.230 nan 0.000 0.483 96 L N 2.926 124.092 121.223 -0.095 0.000 2.307 96 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 96 L C -0.399 176.303 176.870 -0.279 0.000 1.023 96 L CA 0.261 54.867 54.840 -0.390 0.000 0.810 96 L CB 1.179 42.468 42.059 -1.283 0.000 1.231 96 L HN 0.737 nan 8.230 nan 0.000 0.423 97 Q N 3.614 123.271 119.800 -0.239 0.000 2.290 97 Q HA 0.637 4.976 4.340 -0.002 0.000 0.259 97 Q C -1.288 174.406 176.000 -0.509 0.000 0.941 97 Q CA -0.611 55.035 55.803 -0.260 0.000 0.912 97 Q CB 2.276 30.965 28.738 -0.082 0.000 1.244 97 Q HN 0.519 nan 8.270 nan 0.000 0.441 98 V N 1.663 121.300 119.914 -0.463 0.000 2.495 98 V HA 0.828 4.946 4.120 -0.002 0.000 0.298 98 V C 0.302 176.190 176.094 -0.343 0.000 1.031 98 V CA -0.661 61.285 62.300 -0.590 0.000 0.871 98 V CB 1.583 32.823 31.823 -0.973 0.000 0.988 98 V HN 0.869 nan 8.190 nan 0.000 0.432 99 G N 2.444 111.139 108.800 -0.175 0.000 3.042 99 G HA2 0.754 4.712 3.960 -0.002 0.000 0.278 99 G HA3 0.754 4.712 3.960 -0.002 0.000 0.278 99 G C -0.901 174.046 174.900 0.079 0.000 1.371 99 G CA -0.661 44.450 45.100 0.019 0.000 1.009 99 G HN 0.683 nan 8.290 nan 0.000 0.523 100 S N -0.842 114.899 115.700 0.068 0.000 2.536 100 S HA 0.764 5.233 4.470 -0.002 0.000 0.298 100 S C -0.632 173.978 174.600 0.018 0.000 1.083 100 S CA -0.667 57.564 58.200 0.051 0.000 0.995 100 S CB 2.132 65.354 63.200 0.036 0.000 1.058 100 S HN 0.629 nan 8.310 nan 0.000 0.488 101 Q N -0.423 119.381 119.800 0.006 0.000 2.534 101 Q HA 0.419 4.757 4.340 -0.002 0.000 0.290 101 Q C -0.996 175.047 176.000 0.071 0.000 0.991 101 Q CA -0.730 55.086 55.803 0.021 0.000 0.783 101 Q CB 1.934 30.686 28.738 0.023 0.000 1.470 101 Q HN 0.781 nan 8.270 nan 0.000 0.406 102 c N 0.034 118.670 118.600 0.061 0.000 3.228 102 c HA 0.309 4.878 4.570 -0.002 0.000 0.290 102 c C 0.583 174.745 174.090 0.120 0.000 1.301 102 c CA 0.093 56.490 56.329 0.113 0.000 1.703 102 c CB -0.358 42.179 42.510 0.046 0.000 2.141 102 c HN 0.734 nan 8.230 nan 0.000 0.656 103 S N -0.590 115.092 115.700 -0.030 0.000 2.840 103 S HA 0.466 4.934 4.470 -0.002 0.000 0.307 103 S C 0.401 174.736 174.600 -0.441 0.000 1.180 103 S CA 0.476 58.547 58.200 -0.215 0.000 0.846 103 S CB 0.981 64.097 63.200 -0.140 0.000 1.233 103 S HN 0.255 nan 8.310 nan 0.000 0.548 104 T N -2.275 111.993 114.554 -0.477 0.000 3.023 104 T HA 0.321 4.670 4.350 -0.002 0.000 0.253 104 T C 0.320 174.873 174.700 -0.246 0.000 1.038 104 T CA -0.278 61.557 62.100 -0.443 0.000 0.962 104 T CB -0.849 67.702 68.868 -0.529 0.000 1.018 104 T HN 0.515 nan 8.240 nan 0.000 0.521 105 N N 1.339 119.919 118.700 -0.200 0.000 2.431 105 N HA 0.182 4.920 4.740 -0.002 0.000 0.289 105 N C -0.523 174.905 175.510 -0.137 0.000 1.277 105 N CA -0.734 52.230 53.050 -0.144 0.000 0.972 105 N CB 0.638 39.055 38.487 -0.117 0.000 1.143 105 N HN 0.306 nan 8.380 nan 0.000 0.578 106 E N 1.149 121.281 120.200 -0.114 0.000 1.858 106 E HA 0.010 4.358 4.350 -0.002 0.000 0.278 106 E C -0.196 176.341 176.600 -0.105 0.000 1.172 106 E CA -0.294 56.037 56.400 -0.114 0.000 1.127 106 E CB -0.043 29.603 29.700 -0.090 0.000 1.084 106 E HN 0.379 nan 8.360 nan 0.000 0.455 107 S N 1.536 117.165 115.700 -0.118 0.000 2.681 107 S HA 0.150 4.619 4.470 -0.002 0.000 0.270 107 S C 0.299 174.842 174.600 -0.096 0.000 1.209 107 S CA -1.019 57.123 58.200 -0.096 0.000 0.988 107 S CB 0.886 64.031 63.200 -0.091 0.000 1.006 107 S HN 0.303 nan 8.310 nan 0.000 0.558 108 E N 1.432 121.588 120.200 -0.073 0.000 2.463 108 E HA 0.021 4.370 4.350 -0.002 0.000 0.248 108 E C -0.204 176.346 176.600 -0.084 0.000 1.106 108 E CA 0.395 56.754 56.400 -0.068 0.000 0.946 108 E CB 0.113 29.784 29.700 -0.048 0.000 0.971 108 E HN 0.353 nan 8.360 nan 0.000 0.478 109 K N 4.520 124.853 120.400 -0.111 0.000 2.144 109 K HA 0.114 4.433 4.320 -0.002 0.000 0.270 109 K C -1.430 175.114 176.600 -0.094 0.000 1.005 109 K CA -1.766 54.434 56.287 -0.144 0.000 0.932 109 K CB 1.014 33.369 32.500 -0.241 0.000 1.021 109 K HN 0.267 nan 8.250 nan 0.000 0.462 110 P HA -0.259 nan 4.420 nan 0.000 0.216 110 P C 0.314 177.595 177.300 -0.032 0.000 1.150 110 P CA 1.750 64.827 63.100 -0.038 0.000 0.843 110 P CB 0.046 31.735 31.700 -0.019 0.000 0.787 111 S N -3.258 112.419 115.700 -0.037 0.000 3.171 111 S HA -0.176 4.292 4.470 -0.002 0.000 0.279 111 S C 0.120 174.716 174.600 -0.007 0.000 1.294 111 S CA 0.699 58.886 58.200 -0.023 0.000 1.077 111 S CB -2.976 60.209 63.200 -0.024 0.000 1.298 111 S HN 0.313 nan 8.310 nan 0.000 0.666 112 I N 2.031 122.597 120.570 -0.006 0.000 2.464 112 I HA 0.425 4.594 4.170 -0.002 0.000 0.277 112 I C -0.226 175.885 176.117 -0.009 0.000 1.040 112 I CA -0.587 60.711 61.300 -0.003 0.000 1.153 112 I CB 1.235 39.233 38.000 -0.003 0.000 1.274 112 I HN 0.214 nan 8.210 nan 0.000 0.469 113 L N 6.798 128.019 121.223 -0.004 0.000 2.255 113 L HA 0.434 4.773 4.340 -0.002 0.000 0.289 113 L C 0.094 176.940 176.870 -0.039 0.000 1.046 113 L CA -0.687 54.138 54.840 -0.026 0.000 0.816 113 L CB 1.137 43.198 42.059 0.004 0.000 1.197 113 L HN 0.250 nan 8.230 nan 0.000 0.427 114 V N 3.160 123.030 119.914 -0.073 0.000 3.003 114 V HA 0.333 4.452 4.120 -0.002 0.000 0.305 114 V C 0.013 176.057 176.094 -0.083 0.000 1.078 114 V CA -0.263 61.999 62.300 -0.064 0.000 1.083 114 V CB 1.502 33.280 31.823 -0.075 0.000 1.039 114 V HN 0.942 nan 8.190 nan 0.000 0.481 115 E N 1.337 121.517 120.200 -0.033 0.000 2.388 115 E HA 0.721 5.070 4.350 -0.002 0.000 0.280 115 E C -1.244 175.395 176.600 0.065 0.000 1.019 115 E CA -1.121 55.271 56.400 -0.014 0.000 0.806 115 E CB 1.833 31.527 29.700 -0.010 0.000 1.246 115 E HN 0.447 nan 8.360 nan 0.000 0.443 116 K N 1.149 121.639 120.400 0.149 0.000 2.498 116 K HA 0.710 5.029 4.320 -0.002 0.000 0.254 116 K C -1.776 175.033 176.600 0.348 0.000 0.933 116 K CA -0.476 55.949 56.287 0.230 0.000 0.806 116 K CB 1.798 34.453 32.500 0.259 0.000 1.301 116 K HN 0.826 nan 8.250 nan 0.000 0.432 117 c N 2.891 121.624 118.600 0.222 0.000 2.562 117 c HA 0.685 5.254 4.570 -0.002 0.000 0.332 117 c C -0.369 173.785 174.090 0.106 0.000 1.201 117 c CA -1.042 55.409 56.329 0.203 0.000 1.803 117 c CB 0.674 43.252 42.510 0.114 0.000 2.328 117 c HN 0.882 nan 8.230 nan 0.000 0.500 118 I N 1.231 121.839 120.570 0.063 0.000 2.498 118 I HA 0.447 4.615 4.170 -0.002 0.000 0.290 118 I C -0.118 175.981 176.117 -0.031 0.000 1.032 118 I CA 0.512 61.786 61.300 -0.044 0.000 1.073 118 I CB 1.389 39.288 38.000 -0.167 0.000 1.251 118 I HN 0.684 nan 8.210 nan 0.000 0.426 119 S N 7.542 123.223 115.700 -0.033 0.000 2.617 119 S HA 0.616 5.085 4.470 -0.002 0.000 0.283 119 S C -2.394 172.190 174.600 -0.026 0.000 1.189 119 S CA -1.326 56.862 58.200 -0.020 0.000 1.036 119 S CB 1.064 64.259 63.200 -0.008 0.000 1.014 119 S HN 0.492 nan 8.310 nan 0.000 0.522 120 P HA 0.246 nan 4.420 nan 0.000 0.270 120 P C -2.644 174.675 177.300 0.032 0.000 1.223 120 P CA -1.031 62.083 63.100 0.022 0.000 0.785 120 P CB -0.990 30.737 31.700 0.045 0.000 0.923 121 P HA -0.003 nan 4.420 nan 0.000 0.269 121 P C 0.947 178.258 177.300 0.018 0.000 1.211 121 P CA 0.181 63.305 63.100 0.041 0.000 0.781 121 P CB 0.287 32.028 31.700 0.068 0.000 0.877 122 E N 0.856 121.057 120.200 0.002 0.000 2.086 122 E HA -0.141 4.207 4.350 -0.002 0.000 0.200 122 E C 1.313 177.911 176.600 -0.003 0.000 1.012 122 E CA 1.588 57.986 56.400 -0.005 0.000 0.812 122 E CB -0.951 28.741 29.700 -0.012 0.000 0.743 122 E HN 0.651 nan 8.360 nan 0.000 0.453 123 G N 2.023 110.819 108.800 -0.006 0.000 2.583 123 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.230 123 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.230 123 G C -0.143 174.756 174.900 -0.001 0.000 1.249 123 G CA 0.079 45.174 45.100 -0.008 0.000 0.857 123 G HN 0.231 nan 8.290 nan 0.000 0.569 124 D N 2.146 122.544 120.400 -0.002 0.000 2.304 124 D HA 0.117 4.756 4.640 -0.002 0.000 0.247 124 D C -1.499 174.804 176.300 0.004 0.000 1.089 124 D CA -1.671 52.331 54.000 0.002 0.000 0.910 124 D CB 1.707 42.508 40.800 0.001 0.000 1.199 124 D HN 0.148 nan 8.370 nan 0.000 0.426 125 P HA -0.210 nan 4.420 nan 0.000 0.217 125 P C 0.854 178.159 177.300 0.008 0.000 1.148 125 P CA 1.247 64.353 63.100 0.010 0.000 0.828 125 P CB 0.293 32.000 31.700 0.013 0.000 0.783 126 E N 0.306 120.511 120.200 0.008 0.000 2.204 126 E HA -0.094 4.254 4.350 -0.002 0.000 0.194 126 E C 2.115 178.721 176.600 0.010 0.000 0.989 126 E CA 1.480 57.885 56.400 0.009 0.000 0.824 126 E CB -0.791 28.914 29.700 0.009 0.000 0.756 126 E HN 0.468 nan 8.360 nan 0.000 0.477 127 S N 0.440 116.145 115.700 0.009 0.000 2.439 127 S HA 0.247 4.715 4.470 -0.002 0.000 0.224 127 S C 1.316 175.927 174.600 0.018 0.000 1.029 127 S CA 0.195 58.405 58.200 0.016 0.000 0.946 127 S CB -0.089 63.116 63.200 0.009 0.000 0.797 127 S HN 0.213 nan 8.310 nan 0.000 0.504 128 A N 2.937 125.754 122.820 -0.005 0.000 2.555 128 A HA 0.457 4.776 4.320 -0.002 0.000 0.233 128 A C 0.728 178.281 177.584 -0.051 0.000 1.060 128 A CA 0.012 52.027 52.037 -0.037 0.000 0.759 128 A CB -0.340 18.637 19.000 -0.038 0.000 0.995 128 A HN 1.111 nan 8.150 nan 0.000 0.506 129 V N 1.015 120.850 119.914 -0.131 0.000 2.881 129 V HA 0.673 4.792 4.120 -0.002 0.000 0.303 129 V C 0.489 176.546 176.094 -0.062 0.000 1.070 129 V CA 0.111 62.321 62.300 -0.150 0.000 1.074 129 V CB 0.715 32.301 31.823 -0.394 0.000 1.012 129 V HN 1.271 nan 8.190 nan 0.000 0.482 130 T N -0.512 114.045 114.554 0.005 0.000 2.949 130 T HA 0.581 4.929 4.350 -0.002 0.000 0.287 130 T C 0.124 174.887 174.700 0.104 0.000 1.034 130 T CA 0.010 62.135 62.100 0.041 0.000 1.018 130 T CB 1.402 70.289 68.868 0.032 0.000 1.135 130 T HN 1.029 nan 8.240 nan 0.000 0.532 131 E N -0.936 119.332 120.200 0.113 0.000 2.971 131 E HA -0.178 4.170 4.350 -0.002 0.000 0.278 131 E C -0.370 176.369 176.600 0.232 0.000 1.009 131 E CA 0.058 56.559 56.400 0.168 0.000 0.862 131 E CB -1.221 28.595 29.700 0.192 0.000 1.436 131 E HN 0.569 nan 8.360 nan 0.000 0.434 132 L N 1.650 122.994 121.223 0.202 0.000 2.615 132 L HA 0.009 4.347 4.340 -0.002 0.000 0.271 132 L C 0.257 177.252 176.870 0.209 0.000 1.183 132 L CA 1.145 56.126 54.840 0.235 0.000 0.933 132 L CB 0.161 42.281 42.059 0.102 0.000 1.199 132 L HN 0.151 nan 8.230 nan 0.000 0.487 133 Q N 4.335 124.285 119.800 0.250 0.000 2.456 133 Q HA 0.794 5.133 4.340 -0.002 0.000 0.283 133 Q C -1.381 174.738 176.000 0.198 0.000 1.084 133 Q CA -0.689 55.228 55.803 0.189 0.000 0.801 133 Q CB 1.805 30.640 28.738 0.162 0.000 1.434 133 Q HN 0.534 nan 8.270 nan 0.000 0.419 134 c N 1.075 119.760 118.600 0.142 0.000 2.994 134 c HA 0.807 5.376 4.570 -0.002 0.000 0.304 134 c C -0.948 173.169 174.090 0.045 0.000 1.273 134 c CA -0.638 55.764 56.329 0.122 0.000 1.537 134 c CB 1.386 43.973 42.510 0.128 0.000 2.001 134 c HN 0.874 nan 8.230 nan 0.000 0.471 135 I N 1.304 121.868 120.570 -0.009 0.000 2.571 135 I HA 0.213 4.381 4.170 -0.002 0.000 0.289 135 I C -1.314 174.709 176.117 -0.157 0.000 1.115 135 I CA -0.151 61.064 61.300 -0.141 0.000 1.045 135 I CB 1.444 39.243 38.000 -0.334 0.000 1.238 135 I HN 0.662 nan 8.210 nan 0.000 0.424 136 W N 7.240 128.353 121.300 -0.311 0.000 2.507 136 W HA 0.230 4.889 4.660 -0.003 0.000 0.334 136 W C 0.166 176.444 176.519 -0.401 0.000 1.165 136 W CA -0.304 56.855 57.345 -0.309 0.000 1.460 136 W CB -0.250 29.095 29.460 -0.192 0.000 1.404 136 W HN 0.422 nan 8.180 nan 0.000 0.435 137 H N 5.143 124.059 119.070 -0.255 0.000 2.767 137 H HA -0.072 4.482 4.556 -0.002 0.000 0.316 137 H C 1.204 176.257 175.328 -0.458 0.000 1.059 137 H CA 0.702 56.452 56.048 -0.496 0.000 1.461 137 H CB 0.519 29.680 29.762 -1.001 0.000 1.475 137 H HN 0.450 nan 8.280 nan 0.000 0.531 138 N N 2.816 121.415 118.700 -0.168 0.000 2.686 138 N HA -0.264 4.474 4.740 -0.002 0.000 0.249 138 N C 0.064 175.357 175.510 -0.362 0.000 1.082 138 N CA 0.785 53.793 53.050 -0.070 0.000 0.725 138 N CB -1.155 37.350 38.487 0.030 0.000 1.009 138 N HN 0.765 nan 8.380 nan 0.000 0.545 139 L N -3.387 117.349 121.223 -0.812 0.000 3.976 139 L HA -0.384 3.954 4.340 -0.002 0.000 0.418 139 L C 0.907 177.535 176.870 -0.405 0.000 1.177 139 L CA 0.829 54.904 54.840 -1.276 0.000 0.968 139 L CB -2.203 39.173 42.059 -1.138 0.000 1.933 139 L HN 0.375 nan 8.230 nan 0.000 0.976 140 S N -2.212 113.414 115.700 -0.124 0.000 2.891 140 S HA 0.268 4.737 4.470 -0.002 0.000 0.247 140 S C 0.033 174.822 174.600 0.315 0.000 1.063 140 S CA 0.657 58.937 58.200 0.133 0.000 0.857 140 S CB 0.407 63.703 63.200 0.160 0.000 0.800 140 S HN 0.511 nan 8.310 nan 0.000 0.540 141 Y N 0.108 120.525 120.300 0.196 0.000 2.609 141 Y HA 0.848 5.397 4.550 -0.002 0.000 0.342 141 Y C -0.926 175.008 175.900 0.056 0.000 1.058 141 Y CA -1.825 56.317 58.100 0.069 0.000 1.055 141 Y CB 0.953 39.415 38.460 0.004 0.000 1.292 141 Y HN 0.005 nan 8.280 nan 0.000 0.476 142 M N 2.845 122.279 119.600 -0.278 0.000 2.227 142 M HA 0.452 4.931 4.480 -0.002 0.000 0.335 142 M C -1.394 174.807 176.300 -0.165 0.000 1.053 142 M CA -0.544 54.483 55.300 -0.454 0.000 0.973 142 M CB 1.348 33.264 32.600 -1.141 0.000 1.623 142 M HN 0.720 nan 8.290 nan 0.000 0.434 143 K N 4.351 124.826 120.400 0.124 0.000 2.367 143 K HA 0.602 4.920 4.320 -0.002 0.000 0.263 143 K C -1.972 174.803 176.600 0.291 0.000 1.000 143 K CA -0.509 55.965 56.287 0.313 0.000 0.891 143 K CB 0.760 33.520 32.500 0.434 0.000 1.117 143 K HN 0.833 nan 8.250 nan 0.000 0.443 144 c N 2.721 121.541 118.600 0.367 0.000 2.456 144 c HA 0.736 5.305 4.570 -0.002 0.000 0.325 144 c C -0.270 174.061 174.090 0.402 0.000 1.217 144 c CA -0.661 55.898 56.329 0.384 0.000 1.687 144 c CB 0.855 43.624 42.510 0.431 0.000 2.270 144 c HN 0.936 nan 8.230 nan 0.000 0.499 145 S N 1.338 117.264 115.700 0.376 0.000 2.627 145 S HA 0.950 5.419 4.470 -0.002 0.000 0.283 145 S C -1.381 173.488 174.600 0.448 0.000 1.127 145 S CA -0.613 57.712 58.200 0.208 0.000 0.863 145 S CB 1.593 64.926 63.200 0.223 0.000 1.121 145 S HN 1.249 nan 8.310 nan 0.000 0.479 146 W N -0.332 121.097 121.300 0.216 0.000 2.989 146 W HA 0.746 5.404 4.660 -0.003 0.000 0.344 146 W C -2.751 173.768 176.519 0.001 0.000 1.233 146 W CA -1.226 56.173 57.345 0.090 0.000 1.187 146 W CB 0.317 29.735 29.460 -0.070 0.000 1.443 146 W HN 0.682 nan 8.180 nan 0.000 0.573 147 L N 2.041 123.335 121.223 0.118 0.000 2.333 147 L HA 0.637 4.975 4.340 -0.002 0.000 0.269 147 L C -2.038 174.850 176.870 0.030 0.000 1.010 147 L CA -2.251 52.558 54.840 -0.052 0.000 0.818 147 L CB 2.024 43.965 42.059 -0.197 0.000 1.306 147 L HN 0.098 nan 8.230 nan 0.000 0.430 148 P HA 0.041 nan 4.420 nan 0.000 0.269 148 P C -0.218 177.090 177.300 0.013 0.000 1.217 148 P CA -0.196 62.903 63.100 -0.001 0.000 0.783 148 P CB 0.431 32.166 31.700 0.058 0.000 0.898 149 G N 0.837 109.654 108.800 0.030 0.000 2.606 149 G HA2 0.015 3.974 3.960 -0.002 0.000 0.252 149 G HA3 0.015 3.974 3.960 -0.002 0.000 0.252 149 G C 1.000 175.914 174.900 0.023 0.000 1.206 149 G CA -0.420 44.692 45.100 0.019 0.000 0.861 149 G HN 0.488 nan 8.290 nan 0.000 0.561 150 R N 0.061 120.571 120.500 0.017 0.000 2.119 150 R HA -0.129 4.210 4.340 -0.002 0.000 0.246 150 R C -0.049 176.262 176.300 0.018 0.000 1.146 150 R CA 1.582 57.691 56.100 0.016 0.000 0.962 150 R CB -0.098 30.210 30.300 0.014 0.000 0.863 150 R HN 0.474 nan 8.270 nan 0.000 0.442 151 N N 0.630 119.340 118.700 0.017 0.000 2.976 151 N HA 0.169 4.908 4.740 -0.002 0.000 0.255 151 N C -1.672 173.848 175.510 0.016 0.000 1.312 151 N CA -0.103 52.955 53.050 0.014 0.000 0.897 151 N CB 1.956 40.449 38.487 0.010 0.000 1.184 151 N HN 0.033 nan 8.380 nan 0.000 0.497 152 T N -0.667 113.900 114.554 0.022 0.000 2.829 152 T HA 0.410 4.758 4.350 -0.002 0.000 0.280 152 T C 0.269 174.971 174.700 0.003 0.000 0.999 152 T CA -0.688 61.426 62.100 0.022 0.000 0.983 152 T CB 1.254 70.161 68.868 0.065 0.000 0.968 152 T HN 0.102 nan 8.240 nan 0.000 0.446 153 S N 3.936 119.623 115.700 -0.020 0.000 2.558 153 S HA 0.121 4.589 4.470 -0.002 0.000 0.288 153 S C -1.659 172.919 174.600 -0.037 0.000 1.318 153 S CA -0.840 57.342 58.200 -0.030 0.000 1.056 153 S CB 0.292 63.465 63.200 -0.045 0.000 0.853 153 S HN 0.516 nan 8.310 nan 0.000 0.505 154 P HA 0.044 nan 4.420 nan 0.000 0.252 154 P C 0.370 177.661 177.300 -0.016 0.000 1.265 154 P CA 0.431 63.529 63.100 -0.003 0.000 0.775 154 P CB -0.065 31.642 31.700 0.012 0.000 1.128 155 D N -3.183 117.185 120.400 -0.053 0.000 2.502 155 D HA -0.017 4.621 4.640 -0.002 0.000 0.232 155 D C 0.208 176.433 176.300 -0.126 0.000 1.137 155 D CA 0.193 54.157 54.000 -0.061 0.000 0.827 155 D CB -0.513 40.260 40.800 -0.045 0.000 1.141 155 D HN 0.054 nan 8.370 nan 0.000 0.517 156 T N 0.636 115.067 114.554 -0.206 0.000 2.928 156 T HA 0.151 4.499 4.350 -0.002 0.000 0.305 156 T C 0.191 174.579 174.700 -0.519 0.000 1.035 156 T CA -0.375 61.519 62.100 -0.343 0.000 1.145 156 T CB 0.764 69.379 68.868 -0.422 0.000 0.963 156 T HN -0.079 nan 8.240 nan 0.000 0.545 157 N N 2.739 121.200 118.700 -0.399 0.000 2.419 157 N HA 0.272 5.011 4.740 -0.002 0.000 0.277 157 N C -1.077 174.234 175.510 -0.331 0.000 1.006 157 N CA -0.412 52.454 53.050 -0.306 0.000 0.923 157 N CB 0.937 39.360 38.487 -0.107 0.000 1.140 157 N HN 0.609 nan 8.380 nan 0.000 0.488 158 Y N 0.408 120.724 120.300 0.026 0.000 2.310 158 Y HA 0.329 4.877 4.550 -0.002 0.000 0.326 158 Y C 1.018 176.939 175.900 0.035 0.000 1.151 158 Y CA -0.259 57.853 58.100 0.021 0.000 1.195 158 Y CB 1.175 39.715 38.460 0.133 0.000 1.210 158 Y HN 0.232 nan 8.280 nan 0.000 0.483 159 T N 4.443 119.049 114.554 0.086 0.000 2.876 159 T HA 0.508 4.856 4.350 -0.002 0.000 0.289 159 T C -1.260 173.285 174.700 -0.258 0.000 1.014 159 T CA -0.733 61.309 62.100 -0.097 0.000 0.986 159 T CB 1.252 70.021 68.868 -0.165 0.000 1.021 159 T HN 0.541 nan 8.240 nan 0.000 0.458 160 L N 3.447 124.482 121.223 -0.314 0.000 2.322 160 L HA 0.680 5.019 4.340 -0.002 0.000 0.281 160 L C -1.655 174.982 176.870 -0.388 0.000 1.014 160 L CA -0.794 53.894 54.840 -0.253 0.000 0.815 160 L CB 0.799 42.865 42.059 0.011 0.000 1.247 160 L HN 0.657 nan 8.230 nan 0.000 0.421 161 Y N 3.972 124.266 120.300 -0.010 0.000 2.468 161 Y HA 0.563 5.112 4.550 -0.003 0.000 0.342 161 Y C -0.662 175.253 175.900 0.025 0.000 1.021 161 Y CA -0.522 57.550 58.100 -0.046 0.000 1.079 161 Y CB 1.751 40.164 38.460 -0.079 0.000 1.226 161 Y HN 0.509 nan 8.280 nan 0.000 0.460 162 Y N -0.762 119.559 120.300 0.034 0.000 2.524 162 Y HA 0.702 5.251 4.550 -0.003 0.000 0.347 162 Y C -1.690 174.255 175.900 0.076 0.000 1.005 162 Y CA -2.295 55.782 58.100 -0.038 0.000 1.025 162 Y CB 1.647 39.828 38.460 -0.466 0.000 1.275 162 Y HN 0.738 nan 8.280 nan 0.000 0.460 163 W N 4.336 125.667 121.300 0.051 0.000 3.372 163 W HA 0.645 5.303 4.660 -0.003 0.000 0.315 163 W C -1.941 174.599 176.519 0.035 0.000 1.223 163 W CA -0.598 56.698 57.345 -0.082 0.000 1.202 163 W CB 1.488 30.897 29.460 -0.084 0.000 1.367 163 W HN 0.986 nan 8.180 nan 0.000 0.531 164 H N 1.015 119.330 119.070 -1.258 0.000 2.966 164 H HA 0.563 5.117 4.556 -0.002 0.000 0.330 164 H C 0.776 175.011 175.328 -1.821 0.000 1.292 164 H CA -1.107 54.081 56.048 -1.434 0.000 1.127 164 H CB 1.096 30.548 29.762 -0.517 0.000 1.863 164 H HN 0.385 nan 8.280 nan 0.000 0.543 165 R N -0.158 119.834 120.500 -0.846 0.000 2.134 165 R HA -0.241 4.098 4.340 -0.002 0.000 0.248 165 R C 2.106 178.270 176.300 -0.227 0.000 1.143 165 R CA 2.302 58.185 56.100 -0.362 0.000 0.957 165 R CB -0.518 29.749 30.300 -0.056 0.000 0.867 165 R HN 0.665 nan 8.270 nan 0.000 0.441 166 S N 0.287 115.931 115.700 -0.093 0.000 2.382 166 S HA -0.088 4.380 4.470 -0.002 0.000 0.228 166 S C 0.744 175.234 174.600 -0.183 0.000 1.027 166 S CA 0.444 58.619 58.200 -0.042 0.000 0.991 166 S CB -0.097 63.177 63.200 0.124 0.000 0.823 166 S HN 0.023 nan 8.310 nan 0.000 0.469 167 L N 2.719 123.641 121.223 -0.501 0.000 2.483 167 L HA 0.172 4.510 4.340 -0.002 0.000 0.276 167 L C 1.624 178.400 176.870 -0.156 0.000 1.213 167 L CA 0.518 55.074 54.840 -0.474 0.000 0.843 167 L CB 0.147 41.714 42.059 -0.819 0.000 1.107 167 L HN 0.282 nan 8.230 nan 0.000 0.487 168 E N 2.315 122.481 120.200 -0.056 0.000 2.017 168 E HA -0.108 4.240 4.350 -0.002 0.000 0.193 168 E C 0.360 177.030 176.600 0.115 0.000 0.997 168 E CA 1.317 57.751 56.400 0.056 0.000 0.804 168 E CB 0.077 29.828 29.700 0.085 0.000 0.757 168 E HN 0.530 nan 8.360 nan 0.000 0.448 169 K N 0.111 120.596 120.400 0.143 0.000 2.469 169 K HA 0.281 4.600 4.320 -0.002 0.000 0.268 169 K C -0.107 176.627 176.600 0.223 0.000 1.027 169 K CA -0.834 55.553 56.287 0.167 0.000 0.893 169 K CB 0.783 33.334 32.500 0.086 0.000 1.460 169 K HN -0.097 nan 8.250 nan 0.000 0.449 170 I N 2.368 123.039 120.570 0.169 0.000 2.989 170 I HA -0.181 3.988 4.170 -0.002 0.000 0.311 170 I C 0.107 176.288 176.117 0.106 0.000 1.221 170 I CA 0.845 62.214 61.300 0.116 0.000 1.449 170 I CB -0.250 37.741 38.000 -0.015 0.000 1.325 170 I HN 0.384 nan 8.210 nan 0.000 0.557 171 H N 4.702 123.558 119.070 -0.357 0.000 2.499 171 H HA 0.364 4.919 4.556 -0.002 0.000 0.340 171 H C -0.342 174.680 175.328 -0.510 0.000 1.148 171 H CA -0.590 55.130 56.048 -0.546 0.000 1.215 171 H CB 1.352 30.488 29.762 -1.044 0.000 1.529 171 H HN 0.509 nan 8.280 nan 0.000 0.510 172 Q N 2.061 121.734 119.800 -0.212 0.000 2.290 172 Q HA 0.317 4.655 4.340 -0.002 0.000 0.259 172 Q C -0.733 175.234 176.000 -0.056 0.000 0.941 172 Q CA -0.702 54.990 55.803 -0.185 0.000 0.912 172 Q CB 1.017 29.689 28.738 -0.110 0.000 1.244 172 Q HN 0.671 nan 8.270 nan 0.000 0.441 173 c N 5.017 123.630 118.600 0.022 0.000 2.482 173 c HA 0.218 4.787 4.570 -0.002 0.000 0.378 173 c C 1.044 175.223 174.090 0.148 0.000 1.284 173 c CA -0.196 56.282 56.329 0.248 0.000 1.826 173 c CB -0.281 42.431 42.510 0.336 0.000 2.473 173 c HN 0.963 nan 8.230 nan 0.000 0.562 174 E N 2.484 122.789 120.200 0.175 0.000 2.244 174 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 174 E C -0.019 176.657 176.600 0.127 0.000 0.939 174 E CA 0.333 56.802 56.400 0.116 0.000 0.884 174 E CB -0.104 29.653 29.700 0.094 0.000 0.850 174 E HN 0.686 nan 8.360 nan 0.000 0.481 175 N N 2.795 121.594 118.700 0.164 0.000 2.508 175 N HA 0.129 4.868 4.740 -0.002 0.000 0.253 175 N C 0.349 175.976 175.510 0.194 0.000 1.145 175 N CA 0.183 53.326 53.050 0.154 0.000 0.973 175 N CB 0.264 38.836 38.487 0.141 0.000 1.305 175 N HN 0.263 nan 8.380 nan 0.000 0.506 176 I N -1.106 119.553 120.570 0.150 0.000 2.783 176 I HA 0.740 4.908 4.170 -0.002 0.000 0.312 176 I C -0.302 175.901 176.117 0.143 0.000 0.988 176 I CA -0.974 60.386 61.300 0.100 0.000 1.182 176 I CB 1.046 39.091 38.000 0.074 0.000 1.368 176 I HN 0.101 nan 8.210 nan 0.000 0.511 177 F N 0.437 120.382 119.950 -0.008 0.000 2.645 177 F HA 0.759 5.284 4.527 -0.003 0.000 0.310 177 F C -1.148 174.558 175.800 -0.157 0.000 1.102 177 F CA -1.113 56.846 58.000 -0.069 0.000 0.952 177 F CB 1.340 40.298 39.000 -0.069 0.000 1.326 177 F HN 0.342 nan 8.300 nan 0.000 0.456 178 R N 1.913 122.453 120.500 0.066 0.000 2.513 178 R HA 0.479 4.818 4.340 -0.002 0.000 0.301 178 R C -1.584 174.733 176.300 0.028 0.000 0.968 178 R CA -0.647 55.364 56.100 -0.149 0.000 0.872 178 R CB 1.805 31.949 30.300 -0.260 0.000 1.177 178 R HN 1.031 nan 8.270 nan 0.000 0.444 179 E N 1.036 121.256 120.200 0.033 0.000 2.278 179 E HA 0.422 4.770 4.350 -0.002 0.000 0.272 179 E C 0.303 176.949 176.600 0.077 0.000 0.890 179 E CA -0.157 56.281 56.400 0.063 0.000 0.770 179 E CB 1.299 31.056 29.700 0.095 0.000 1.212 179 E HN 0.687 nan 8.360 nan 0.000 0.415 180 G N 3.448 112.278 108.800 0.050 0.000 2.672 180 G HA2 -0.428 3.530 3.960 -0.002 0.000 0.324 180 G HA3 -0.428 3.530 3.960 -0.002 0.000 0.324 180 G C 0.669 175.596 174.900 0.046 0.000 1.286 180 G CA 0.887 46.034 45.100 0.078 0.000 1.004 180 G HN 0.625 nan 8.290 nan 0.000 0.548 181 Q N -0.350 119.502 119.800 0.087 0.000 2.319 181 Q HA 0.299 4.637 4.340 -0.002 0.000 0.202 181 Q C -0.076 175.885 176.000 -0.065 0.000 0.896 181 Q CA -0.203 55.597 55.803 -0.005 0.000 0.942 181 Q CB 0.337 29.058 28.738 -0.027 0.000 1.083 181 Q HN 0.502 nan 8.270 nan 0.000 0.510 182 Y N -0.489 119.764 120.300 -0.079 0.000 2.309 182 Y HA 0.179 4.727 4.550 -0.003 0.000 0.327 182 Y C -0.057 175.604 175.900 -0.398 0.000 1.172 182 Y CA -0.193 57.832 58.100 -0.124 0.000 1.280 182 Y CB 0.520 38.941 38.460 -0.065 0.000 1.234 182 Y HN -0.083 nan 8.280 nan 0.000 0.512 183 F N 0.606 120.204 119.950 -0.586 0.000 2.507 183 F HA 0.783 5.309 4.527 -0.003 0.000 0.327 183 F C 0.541 175.308 175.800 -1.721 0.000 1.068 183 F CA -0.904 56.495 58.000 -1.002 0.000 0.965 183 F CB 2.101 40.537 39.000 -0.940 0.000 1.192 183 F HN 0.495 nan 8.300 nan 0.000 0.476 184 G N 0.016 107.847 108.800 -1.615 0.000 2.632 184 G HA2 0.500 4.458 3.960 -0.002 0.000 0.292 184 G HA3 0.500 4.458 3.960 -0.002 0.000 0.292 184 G C -2.331 171.871 174.900 -1.164 0.000 1.465 184 G CA -0.689 43.382 45.100 -1.715 0.000 0.824 184 G HN 0.904 nan 8.290 nan 0.000 0.509 185 c N -0.269 118.198 118.600 -0.222 0.000 3.154 185 c HA 0.962 5.531 4.570 -0.002 0.000 0.312 185 c C -0.158 174.193 174.090 0.435 0.000 1.349 185 c CA -0.191 56.251 56.329 0.188 0.000 1.518 185 c CB 1.403 44.117 42.510 0.339 0.000 1.934 185 c HN 1.002 nan 8.230 nan 0.000 0.462 186 S N 1.040 116.991 115.700 0.419 0.000 2.546 186 S HA 0.881 5.350 4.470 -0.002 0.000 0.274 186 S C -1.339 173.452 174.600 0.319 0.000 1.121 186 S CA -0.404 57.990 58.200 0.324 0.000 0.887 186 S CB 1.467 64.826 63.200 0.266 0.000 1.094 186 S HN 0.810 nan 8.310 nan 0.000 0.474 187 F N -1.183 118.840 119.950 0.121 0.000 2.619 187 F HA 0.586 5.112 4.527 -0.003 0.000 0.308 187 F C -0.957 174.890 175.800 0.078 0.000 1.097 187 F CA -1.159 56.861 58.000 0.033 0.000 0.953 187 F CB 0.552 39.417 39.000 -0.225 0.000 1.287 187 F HN 0.274 nan 8.300 nan 0.000 0.446 188 D N 2.869 123.424 120.400 0.260 0.000 2.458 188 D HA 0.313 4.952 4.640 -0.002 0.000 0.243 188 D C -0.867 175.569 176.300 0.227 0.000 1.146 188 D CA 0.618 54.754 54.000 0.227 0.000 0.877 188 D CB 1.737 42.664 40.800 0.212 0.000 1.176 188 D HN 0.616 nan 8.370 nan 0.000 0.461 189 L N 2.466 123.802 121.223 0.187 0.000 2.541 189 L HA 0.239 4.577 4.340 -0.002 0.000 0.266 189 L C 0.103 177.179 176.870 0.344 0.000 0.966 189 L CA -0.248 54.679 54.840 0.145 0.000 0.871 189 L CB 1.712 43.661 42.059 -0.184 0.000 1.232 189 L HN 0.467 nan 8.230 nan 0.000 0.408 190 T N 1.039 115.740 114.554 0.246 0.000 2.849 190 T HA 0.642 4.990 4.350 -0.002 0.000 0.272 190 T C -0.455 174.398 174.700 0.256 0.000 1.046 190 T CA -0.655 61.590 62.100 0.241 0.000 0.983 190 T CB 1.232 70.176 68.868 0.126 0.000 1.721 190 T HN 0.590 nan 8.240 nan 0.000 0.594 191 K N -0.065 120.397 120.400 0.104 0.000 2.553 191 K HA 0.673 4.991 4.320 -0.002 0.000 0.250 191 K C -1.974 174.617 176.600 -0.015 0.000 0.953 191 K CA -0.663 55.651 56.287 0.044 0.000 0.800 191 K CB 2.009 34.487 32.500 -0.036 0.000 1.243 191 K HN 0.605 nan 8.250 nan 0.000 0.435 200 H N 1.421 120.491 119.070 -0.000 0.000 2.459 200 H HA 0.704 5.258 4.556 -0.002 0.000 0.332 200 H C -0.795 174.518 175.328 -0.026 0.000 1.094 200 H CA 0.180 56.208 56.048 -0.033 0.000 1.224 200 H CB 2.015 31.740 29.762 -0.061 0.000 1.449 200 H HN 0.711 nan 8.280 nan 0.000 0.484 201 S N 1.544 117.294 115.700 0.082 0.000 2.537 201 S HA 0.330 4.799 4.470 -0.002 0.000 0.271 201 S C -1.049 173.591 174.600 0.066 0.000 1.148 201 S CA -0.910 57.325 58.200 0.058 0.000 0.868 201 S CB 1.460 64.713 63.200 0.088 0.000 1.115 201 S HN 0.236 nan 8.310 nan 0.000 0.461 202 V N 2.579 122.528 119.914 0.058 0.000 2.439 202 V HA 0.415 4.533 4.120 -0.002 0.000 0.282 202 V C -0.053 176.180 176.094 0.231 0.000 1.039 202 V CA -0.419 61.970 62.300 0.147 0.000 0.913 202 V CB 1.524 33.418 31.823 0.118 0.000 0.983 202 V HN 0.935 nan 8.190 nan 0.000 0.460 203 Q N 4.504 124.501 119.800 0.330 0.000 2.296 203 Q HA 0.484 4.823 4.340 -0.002 0.000 0.257 203 Q C -1.010 175.181 176.000 0.318 0.000 0.942 203 Q CA -0.338 55.666 55.803 0.336 0.000 0.939 203 Q CB 1.491 30.474 28.738 0.410 0.000 1.198 203 Q HN 0.461 nan 8.270 nan 0.000 0.429 204 I N 3.365 124.101 120.570 0.277 0.000 2.465 204 I HA 0.480 4.648 4.170 -0.002 0.000 0.291 204 I C -0.392 175.823 176.117 0.164 0.000 1.014 204 I CA -0.508 60.932 61.300 0.234 0.000 1.093 204 I CB 1.633 39.763 38.000 0.216 0.000 1.267 204 I HN 0.726 nan 8.210 nan 0.000 0.431 205 M N 6.967 126.611 119.600 0.073 0.000 2.371 205 M HA 0.560 5.039 4.480 -0.002 0.000 0.287 205 M C -2.180 174.026 176.300 -0.157 0.000 1.149 205 M CA -0.662 54.549 55.300 -0.149 0.000 0.929 205 M CB 2.578 35.060 32.600 -0.196 0.000 1.683 205 M HN 0.344 nan 8.290 nan 0.000 0.470 206 V N 6.004 125.712 119.914 -0.344 0.000 2.525 206 V HA 0.789 4.907 4.120 -0.002 0.000 0.299 206 V C -1.366 174.536 176.094 -0.319 0.000 1.034 206 V CA -0.113 61.940 62.300 -0.412 0.000 0.863 206 V CB 1.872 33.158 31.823 -0.895 0.000 0.999 206 V HN 1.022 nan 8.190 nan 0.000 0.423 207 K N 4.076 124.399 120.400 -0.129 0.000 2.250 207 K HA 0.697 5.016 4.320 -0.002 0.000 0.261 207 K C -1.430 175.195 176.600 0.043 0.000 1.047 207 K CA -0.834 55.422 56.287 -0.052 0.000 0.884 207 K CB 1.692 34.158 32.500 -0.057 0.000 1.476 207 K HN 0.607 nan 8.250 nan 0.000 0.445 208 D N -0.422 119.982 120.400 0.006 0.000 2.326 208 D HA 0.147 4.785 4.640 -0.002 0.000 0.251 208 D C -0.215 176.070 176.300 -0.024 0.000 1.023 208 D CA -0.599 53.369 54.000 -0.053 0.000 0.966 208 D CB 0.825 41.550 40.800 -0.125 0.000 1.156 208 D HN 0.508 nan 8.370 nan 0.000 0.494 209 N N -0.489 118.183 118.700 -0.046 0.000 2.461 209 N HA 0.083 4.821 4.740 -0.002 0.000 0.188 209 N C 0.517 176.010 175.510 -0.029 0.000 1.134 209 N CA 0.245 53.285 53.050 -0.017 0.000 0.878 209 N CB 0.582 39.059 38.487 -0.017 0.000 0.972 209 N HN 0.575 nan 8.380 nan 0.000 0.456 210 A N -0.537 122.256 122.820 -0.046 0.000 2.419 210 A HA 0.465 4.784 4.320 -0.002 0.000 0.233 210 A C 1.310 178.871 177.584 -0.038 0.000 1.217 210 A CA 0.399 52.411 52.037 -0.042 0.000 0.944 210 A CB 0.125 19.095 19.000 -0.051 0.000 1.025 210 A HN 0.140 nan 8.150 nan 0.000 0.524 211 G N 0.482 109.259 108.800 -0.038 0.000 2.273 211 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.280 211 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.280 211 G C 0.717 175.596 174.900 -0.035 0.000 1.047 211 G CA 1.033 46.111 45.100 -0.036 0.000 0.869 211 G HN 0.564 nan 8.290 nan 0.000 0.502 212 K N -0.815 119.561 120.400 -0.040 0.000 2.214 212 K HA 0.302 4.621 4.320 -0.002 0.000 0.201 212 K C 1.801 178.383 176.600 -0.029 0.000 1.049 212 K CA 0.790 57.056 56.287 -0.035 0.000 0.978 212 K CB 0.281 32.757 32.500 -0.040 0.000 0.842 212 K HN 0.742 nan 8.250 nan 0.000 0.474 213 I N -0.422 120.130 120.570 -0.031 0.000 3.021 213 I HA 0.165 4.334 4.170 -0.002 0.000 0.303 213 I C -0.079 176.024 176.117 -0.023 0.000 1.044 213 I CA -0.770 60.521 61.300 -0.016 0.000 1.266 213 I CB 0.686 38.693 38.000 0.011 0.000 1.447 213 I HN -0.171 nan 8.210 nan 0.000 0.593 214 K N 3.594 123.982 120.400 -0.020 0.000 2.297 214 K HA 0.417 4.736 4.320 -0.002 0.000 0.286 214 K C -2.398 174.158 176.600 -0.074 0.000 1.053 214 K CA -1.608 54.661 56.287 -0.030 0.000 0.940 214 K CB 0.735 33.228 32.500 -0.011 0.000 1.019 214 K HN 0.410 nan 8.250 nan 0.000 0.475 215 P HA -0.027 nan 4.420 nan 0.000 0.269 215 P C -1.157 175.943 177.300 -0.333 0.000 1.215 215 P CA -0.156 62.782 63.100 -0.270 0.000 0.780 215 P CB 0.888 32.381 31.700 -0.345 0.000 0.898 216 S N 1.569 116.976 115.700 -0.487 0.000 2.561 216 S HA 0.686 5.155 4.470 -0.002 0.000 0.303 216 S C -1.294 173.022 174.600 -0.473 0.000 1.110 216 S CA -0.532 57.454 58.200 -0.355 0.000 1.034 216 S CB -0.180 62.860 63.200 -0.268 0.000 1.010 216 S HN 0.121 nan 8.310 nan 0.000 0.482 217 F N 3.008 122.939 119.950 -0.033 0.000 2.541 217 F HA 0.657 5.183 4.527 -0.002 0.000 0.331 217 F C 0.505 176.316 175.800 0.018 0.000 1.057 217 F CA -0.821 57.176 58.000 -0.005 0.000 0.975 217 F CB 1.791 40.788 39.000 -0.005 0.000 1.246 217 F HN 0.639 nan 8.300 nan 0.000 0.484 218 N N 0.788 119.650 118.700 0.269 0.000 2.718 218 N HA 0.379 5.117 4.740 -0.002 0.000 0.260 218 N C -1.973 173.645 175.510 0.181 0.000 1.089 218 N CA -0.213 52.947 53.050 0.182 0.000 1.021 218 N CB 1.026 39.601 38.487 0.146 0.000 1.618 218 N HN 0.472 nan 8.380 nan 0.000 0.554 219 I N 2.979 123.637 120.570 0.146 0.000 2.321 219 I HA 0.363 4.532 4.170 -0.002 0.000 0.291 219 I C -0.302 175.884 176.117 0.114 0.000 0.998 219 I CA -1.027 60.355 61.300 0.137 0.000 1.227 219 I CB 1.521 39.591 38.000 0.117 0.000 1.368 219 I HN 0.195 nan 8.210 nan 0.000 0.466 220 V N 9.094 129.075 119.914 0.111 0.000 2.364 220 V HA 0.161 4.280 4.120 -0.002 0.000 0.272 220 V C -1.459 174.677 176.094 0.070 0.000 1.036 220 V CA -1.257 61.094 62.300 0.084 0.000 0.880 220 V CB 1.100 32.965 31.823 0.070 0.000 0.991 220 V HN 0.605 nan 8.190 nan 0.000 0.460 221 P HA -0.201 nan 4.420 nan 0.000 0.217 221 P C 1.514 178.868 177.300 0.090 0.000 1.158 221 P CA 1.419 64.567 63.100 0.080 0.000 0.887 221 P CB 0.175 31.923 31.700 0.079 0.000 0.792 222 L N -3.418 117.868 121.223 0.104 0.000 5.060 222 L HA -0.234 4.104 4.340 -0.002 0.000 0.408 222 L C 0.982 178.030 176.870 0.296 0.000 0.917 222 L CA 1.802 56.721 54.840 0.132 0.000 1.627 222 L CB -2.377 39.667 42.059 -0.025 0.000 1.732 222 L HN 0.180 nan 8.230 nan 0.000 0.611 223 T N -3.914 110.776 114.554 0.227 0.000 3.069 223 T HA 0.450 4.799 4.350 -0.002 0.000 0.252 223 T C 0.622 175.493 174.700 0.285 0.000 1.053 223 T CA 0.573 62.826 62.100 0.255 0.000 0.964 223 T CB 0.497 69.433 68.868 0.114 0.000 1.005 223 T HN 0.404 nan 8.240 nan 0.000 0.532 224 S N 0.329 116.150 115.700 0.203 0.000 2.810 224 S HA 0.557 5.026 4.470 -0.002 0.000 0.315 224 S C -0.517 174.142 174.600 0.099 0.000 1.138 224 S CA -0.723 57.550 58.200 0.122 0.000 0.889 224 S CB 0.820 64.065 63.200 0.075 0.000 1.236 224 S HN 0.227 nan 8.310 nan 0.000 0.548 225 R N -0.659 119.853 120.500 0.019 0.000 3.651 225 R HA -0.108 4.230 4.340 -0.002 0.000 0.292 225 R C -0.963 175.315 176.300 -0.037 0.000 1.161 225 R CA 0.462 56.555 56.100 -0.011 0.000 0.787 225 R CB -2.981 27.335 30.300 0.027 0.000 1.249 225 R HN 0.361 nan 8.270 nan 0.000 0.476 226 V N 1.417 121.276 119.914 -0.093 0.000 2.350 226 V HA 0.263 4.382 4.120 -0.002 0.000 0.276 226 V C 0.758 176.686 176.094 -0.277 0.000 1.028 226 V CA -0.521 61.679 62.300 -0.167 0.000 0.860 226 V CB 1.957 33.654 31.823 -0.211 0.000 0.990 226 V HN 0.063 nan 8.190 nan 0.000 0.453 227 K N 7.241 127.467 120.400 -0.290 0.000 2.281 227 K HA 0.481 4.800 4.320 -0.002 0.000 0.272 227 K C -2.705 173.765 176.600 -0.216 0.000 1.048 227 K CA -1.842 54.281 56.287 -0.274 0.000 0.898 227 K CB 1.783 34.122 32.500 -0.268 0.000 1.128 227 K HN 0.362 nan 8.250 nan 0.000 0.460 228 P HA 0.143 nan 4.420 nan 0.000 0.276 228 P C -0.943 176.275 177.300 -0.137 0.000 1.252 228 P CA -0.488 62.415 63.100 -0.328 0.000 0.802 228 P CB 0.646 31.777 31.700 -0.948 0.000 1.035 229 D N 1.068 121.459 120.400 -0.015 0.000 2.360 229 D HA 0.177 4.816 4.640 -0.002 0.000 0.242 229 D C -1.926 174.361 176.300 -0.020 0.000 1.184 229 D CA -1.068 52.942 54.000 0.017 0.000 0.930 229 D CB -0.506 40.336 40.800 0.071 0.000 1.161 229 D HN 0.281 nan 8.370 nan 0.000 0.447 230 P HA 0.188 nan 4.420 nan 0.000 0.275 230 P C -2.556 174.775 177.300 0.053 0.000 1.228 230 P CA -1.100 61.996 63.100 -0.007 0.000 0.786 230 P CB 0.244 31.955 31.700 0.018 0.000 0.927 231 P HA 0.118 nan 4.420 nan 0.000 0.275 231 P C -0.650 176.780 177.300 0.217 0.000 1.266 231 P CA 0.115 63.312 63.100 0.162 0.000 0.793 231 P CB 0.749 32.519 31.700 0.116 0.000 1.074 232 H N 0.477 119.656 119.070 0.182 0.000 2.727 232 H HA 0.368 4.922 4.556 -0.003 0.000 0.330 232 H C -0.402 175.051 175.328 0.207 0.000 0.986 232 H CA -0.785 55.353 56.048 0.150 0.000 1.251 232 H CB 0.676 30.507 29.762 0.115 0.000 1.493 232 H HN 0.234 nan 8.280 nan 0.000 0.515 233 I N 5.893 126.320 120.570 -0.240 0.000 2.517 233 I HA -0.076 4.092 4.170 -0.002 0.000 0.285 233 I C 1.556 177.514 176.117 -0.265 0.000 1.106 233 I CA 0.215 61.451 61.300 -0.108 0.000 1.402 233 I CB 0.901 38.859 38.000 -0.070 0.000 1.399 233 I HN 0.555 nan 8.210 nan 0.000 0.535 234 K N 4.504 124.886 120.400 -0.030 0.000 2.021 234 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 234 K C 0.075 176.677 176.600 0.004 0.000 1.047 234 K CA 1.051 57.342 56.287 0.007 0.000 0.943 234 K CB 0.125 32.654 32.500 0.049 0.000 0.725 234 K HN 0.849 nan 8.250 nan 0.000 0.439 235 N N -1.240 117.471 118.700 0.019 0.000 3.043 235 N HA 0.212 4.950 4.740 -0.002 0.000 0.243 235 N C -1.922 173.608 175.510 0.035 0.000 1.347 235 N CA -0.748 52.315 53.050 0.023 0.000 0.896 235 N CB 0.794 39.294 38.487 0.022 0.000 1.501 235 N HN -0.232 nan 8.380 nan 0.000 0.504 236 L N 0.728 121.970 121.223 0.031 0.000 2.372 236 L HA 0.594 4.933 4.340 -0.002 0.000 0.273 236 L C -0.645 176.245 176.870 0.033 0.000 0.989 236 L CA -0.426 54.425 54.840 0.018 0.000 0.841 236 L CB 1.213 43.273 42.059 0.002 0.000 1.225 236 L HN 0.740 nan 8.230 nan 0.000 0.414 237 S N 3.589 119.317 115.700 0.047 0.000 2.433 237 S HA 0.589 5.057 4.470 -0.002 0.000 0.310 237 S C -0.442 174.229 174.600 0.119 0.000 1.097 237 S CA -0.383 57.880 58.200 0.105 0.000 1.103 237 S CB 0.666 63.923 63.200 0.095 0.000 0.992 237 S HN 0.224 nan 8.310 nan 0.000 0.469 238 F N 3.425 123.452 119.950 0.128 0.000 2.412 238 F HA 0.291 4.816 4.527 -0.002 0.000 0.348 238 F C 0.966 176.880 175.800 0.191 0.000 1.102 238 F CA 0.110 58.183 58.000 0.121 0.000 1.196 238 F CB 0.651 39.678 39.000 0.044 0.000 1.144 238 F HN 0.557 nan 8.300 nan 0.000 0.541 239 H N 4.902 124.180 119.070 0.346 0.000 3.108 239 H HA 0.186 4.741 4.556 -0.002 0.000 0.301 239 H C -0.713 174.739 175.328 0.207 0.000 1.139 239 H CA -0.752 55.448 56.048 0.253 0.000 1.552 239 H CB 0.183 30.102 29.762 0.261 0.000 1.663 239 H HN 0.701 nan 8.280 nan 0.000 0.517 240 N N 4.366 123.085 118.700 0.031 0.000 2.727 240 N HA -0.186 4.553 4.740 -0.002 0.000 0.251 240 N C -0.161 175.431 175.510 0.135 0.000 1.040 240 N CA 1.394 54.474 53.050 0.050 0.000 0.712 240 N CB -1.035 37.491 38.487 0.064 0.000 0.912 240 N HN 0.880 nan 8.380 nan 0.000 0.545 241 D N -3.575 116.958 120.400 0.222 0.000 2.946 241 D HA -0.184 4.454 4.640 -0.002 0.000 0.202 241 D C -0.850 175.606 176.300 0.261 0.000 1.068 241 D CA 1.383 55.550 54.000 0.279 0.000 1.011 241 D CB -0.915 39.947 40.800 0.103 0.000 1.105 241 D HN 0.516 nan 8.370 nan 0.000 0.425 242 D N 0.733 121.218 120.400 0.143 0.000 2.313 242 D HA 0.372 5.010 4.640 -0.002 0.000 0.239 242 D C -0.031 176.019 176.300 -0.418 0.000 1.142 242 D CA -0.466 53.434 54.000 -0.166 0.000 0.847 242 D CB 1.049 41.731 40.800 -0.197 0.000 1.082 242 D HN 0.013 nan 8.370 nan 0.000 0.480 243 L N 4.223 125.060 121.223 -0.642 0.000 2.281 243 L HA 0.280 4.618 4.340 -0.002 0.000 0.285 243 L C -1.319 175.118 176.870 -0.721 0.000 1.074 243 L CA -0.317 54.017 54.840 -0.843 0.000 0.817 243 L CB -0.088 41.485 42.059 -0.811 0.000 1.168 243 L HN 0.273 nan 8.230 nan 0.000 0.434 244 Y N 4.002 124.102 120.300 -0.334 0.000 2.330 244 Y HA 0.555 5.104 4.550 -0.003 0.000 0.336 244 Y C -0.041 175.778 175.900 -0.135 0.000 1.036 244 Y CA -0.559 57.414 58.100 -0.213 0.000 1.125 244 Y CB 1.690 40.060 38.460 -0.150 0.000 1.194 244 Y HN 0.259 nan 8.280 nan 0.000 0.469 245 V N 4.396 124.369 119.914 0.097 0.000 2.407 245 V HA 0.350 4.468 4.120 -0.002 0.000 0.291 245 V C -0.624 175.602 176.094 0.219 0.000 1.018 245 V CA -0.988 61.422 62.300 0.182 0.000 0.842 245 V CB 1.259 33.258 31.823 0.295 0.000 0.996 245 V HN 0.717 nan 8.190 nan 0.000 0.426 246 Q N 4.080 123.960 119.800 0.133 0.000 2.282 246 Q HA 0.616 4.954 4.340 -0.002 0.000 0.260 246 Q C -1.140 174.942 176.000 0.135 0.000 0.964 246 Q CA -0.582 55.222 55.803 0.002 0.000 0.880 246 Q CB 2.679 31.384 28.738 -0.056 0.000 1.286 246 Q HN 0.834 nan 8.270 nan 0.000 0.445 247 W N 0.636 121.917 121.300 -0.031 0.000 3.033 247 W HA 0.528 5.187 4.660 -0.003 0.000 0.336 247 W C -1.177 175.348 176.519 0.010 0.000 1.173 247 W CA -0.989 56.342 57.345 -0.022 0.000 1.185 247 W CB 0.915 30.358 29.460 -0.029 0.000 1.425 247 W HN 0.422 nan 8.180 nan 0.000 0.536 248 E N 2.763 123.103 120.200 0.233 0.000 2.146 248 E HA 0.189 4.537 4.350 -0.002 0.000 0.282 248 E C -0.050 176.750 176.600 0.334 0.000 0.989 248 E CA -0.543 55.962 56.400 0.174 0.000 0.799 248 E CB 0.548 30.362 29.700 0.190 0.000 1.088 248 E HN 0.367 nan 8.360 nan 0.000 0.397 249 N N 4.172 123.041 118.700 0.281 0.000 2.371 249 N HA 0.137 4.876 4.740 -0.002 0.000 0.243 249 N C -2.294 173.365 175.510 0.247 0.000 1.287 249 N CA -0.951 52.307 53.050 0.348 0.000 0.911 249 N CB 0.321 39.017 38.487 0.348 0.000 1.142 249 N HN 0.415 nan 8.380 nan 0.000 0.451 250 P HA -0.007 nan 4.420 nan 0.000 0.265 250 P C 0.242 177.696 177.300 0.256 0.000 1.193 250 P CA 0.221 63.455 63.100 0.223 0.000 0.765 250 P CB 0.748 32.575 31.700 0.213 0.000 0.823 251 Q N 2.077 121.971 119.800 0.157 0.000 2.182 251 Q HA -0.220 4.119 4.340 -0.002 0.000 0.213 251 Q C 1.011 177.037 176.000 0.043 0.000 1.000 251 Q CA 1.782 57.638 55.803 0.087 0.000 0.889 251 Q CB -0.271 28.493 28.738 0.043 0.000 0.932 251 Q HN 0.529 nan 8.270 nan 0.000 0.415 252 N N -0.753 117.938 118.700 -0.015 0.000 2.313 252 N HA 0.122 4.860 4.740 -0.002 0.000 0.207 252 N C -0.924 174.252 175.510 -0.557 0.000 1.141 252 N CA 0.401 53.265 53.050 -0.310 0.000 0.830 252 N CB 0.356 38.551 38.487 -0.486 0.000 1.008 252 N HN 0.040 nan 8.380 nan 0.000 0.481 253 F N -0.221 119.709 119.950 -0.033 0.000 2.593 253 F HA 0.540 5.066 4.527 -0.003 0.000 0.320 253 F C 0.287 176.100 175.800 0.022 0.000 1.060 253 F CA -0.990 56.999 58.000 -0.017 0.000 0.940 253 F CB 1.574 40.550 39.000 -0.040 0.000 1.268 253 F HN -0.295 nan 8.300 nan 0.000 0.475 254 I N 0.927 121.645 120.570 0.247 0.000 2.392 254 I HA 0.208 4.376 4.170 -0.002 0.000 0.295 254 I C 0.827 177.058 176.117 0.190 0.000 0.985 254 I CA -0.089 61.310 61.300 0.165 0.000 1.221 254 I CB 1.807 39.871 38.000 0.107 0.000 1.366 254 I HN 0.632 nan 8.210 nan 0.000 0.467 255 S N 4.101 119.913 115.700 0.186 0.000 2.365 255 S HA -0.212 4.256 4.470 -0.002 0.000 0.225 255 S C 1.988 176.732 174.600 0.241 0.000 1.039 255 S CA 1.364 59.724 58.200 0.268 0.000 1.033 255 S CB -0.300 63.025 63.200 0.209 0.000 0.887 255 S HN 0.611 nan 8.310 nan 0.000 0.447 256 R N 0.084 120.681 120.500 0.163 0.000 2.226 256 R HA -0.136 4.202 4.340 -0.002 0.000 0.246 256 R C 1.169 177.514 176.300 0.075 0.000 1.161 256 R CA 1.425 57.603 56.100 0.129 0.000 0.997 256 R CB -0.392 29.961 30.300 0.088 0.000 0.870 256 R HN 0.410 nan 8.270 nan 0.000 0.465 257 c N -0.040 118.601 118.600 0.068 0.000 2.906 257 c HA 0.391 4.959 4.570 -0.002 0.000 0.274 257 c C 0.351 174.364 174.090 -0.128 0.000 1.257 257 c CA -0.631 55.714 56.329 0.026 0.000 1.695 257 c CB -0.567 42.072 42.510 0.215 0.000 1.958 257 c HN 0.262 nan 8.230 nan 0.000 0.619 258 L N 0.224 121.333 121.223 -0.189 0.000 2.330 258 L HA 0.660 4.998 4.340 -0.002 0.000 0.271 258 L C -0.665 175.870 176.870 -0.559 0.000 1.013 258 L CA -0.431 54.131 54.840 -0.462 0.000 0.816 258 L CB 1.430 43.208 42.059 -0.468 0.000 1.287 258 L HN -0.014 nan 8.230 nan 0.000 0.435 259 F N 0.385 119.889 119.950 -0.743 0.000 2.546 259 F HA 0.589 5.114 4.527 -0.003 0.000 0.320 259 F C -0.357 174.994 175.800 -0.748 0.000 1.076 259 F CA -1.334 56.261 58.000 -0.674 0.000 0.928 259 F CB 1.682 40.460 39.000 -0.371 0.000 1.189 259 F HN 0.140 nan 8.300 nan 0.000 0.465 260 Y N -0.326 120.007 120.300 0.054 0.000 2.570 260 Y HA 0.579 5.127 4.550 -0.002 0.000 0.345 260 Y C -0.500 175.250 175.900 -0.251 0.000 1.014 260 Y CA -1.108 56.955 58.100 -0.063 0.000 1.063 260 Y CB 1.928 40.327 38.460 -0.100 0.000 1.272 260 Y HN 0.484 nan 8.280 nan 0.000 0.477 261 E N 1.056 121.122 120.200 -0.222 0.000 2.244 261 E HA 0.560 4.908 4.350 -0.002 0.000 0.260 261 E C -1.919 174.525 176.600 -0.260 0.000 0.884 261 E CA -0.580 55.605 56.400 -0.358 0.000 0.777 261 E CB 1.661 30.943 29.700 -0.697 0.000 1.197 261 E HN 0.471 nan 8.360 nan 0.000 0.416 262 V N 4.351 124.158 119.914 -0.177 0.000 2.383 262 V HA 0.232 4.351 4.120 -0.002 0.000 0.275 262 V C 0.102 176.238 176.094 0.070 0.000 1.036 262 V CA -0.464 61.802 62.300 -0.057 0.000 0.889 262 V CB 1.282 33.072 31.823 -0.055 0.000 0.985 262 V HN 0.666 nan 8.190 nan 0.000 0.459 263 E N 4.253 124.457 120.200 0.007 0.000 2.231 263 E HA 0.627 4.975 4.350 -0.002 0.000 0.277 263 E C -1.627 174.867 176.600 -0.176 0.000 0.999 263 E CA -0.499 55.765 56.400 -0.226 0.000 0.827 263 E CB 1.901 31.233 29.700 -0.613 0.000 1.101 263 E HN 0.470 nan 8.360 nan 0.000 0.393 264 V N 4.855 124.645 119.914 -0.207 0.000 2.509 264 V HA 0.268 4.386 4.120 -0.002 0.000 0.289 264 V C -0.817 175.174 176.094 -0.171 0.000 1.026 264 V CA -1.141 61.101 62.300 -0.096 0.000 0.872 264 V CB 1.385 33.268 31.823 0.100 0.000 1.017 264 V HN 0.642 nan 8.190 nan 0.000 0.436 265 N N 3.370 121.970 118.700 -0.166 0.000 2.473 265 N HA 0.403 5.142 4.740 -0.002 0.000 0.291 265 N C -0.687 174.794 175.510 -0.049 0.000 1.083 265 N CA -0.380 52.596 53.050 -0.123 0.000 0.951 265 N CB 1.857 40.267 38.487 -0.128 0.000 1.164 265 N HN 0.668 nan 8.380 nan 0.000 0.480 266 N N 0.313 119.000 118.700 -0.022 0.000 2.448 266 N HA 0.164 4.903 4.740 -0.002 0.000 0.279 266 N C 0.067 175.576 175.510 -0.001 0.000 1.025 266 N CA -0.175 52.875 53.050 -0.000 0.000 0.898 266 N CB 1.125 39.622 38.487 0.016 0.000 1.303 266 N HN 0.230 nan 8.380 nan 0.000 0.495 267 S N 2.713 118.411 115.700 -0.003 0.000 2.382 267 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 267 S C 1.447 176.045 174.600 -0.004 0.000 1.027 267 S CA 1.500 59.696 58.200 -0.006 0.000 0.991 267 S CB 0.189 63.385 63.200 -0.007 0.000 0.823 267 S HN 0.621 nan 8.310 nan 0.000 0.469 268 Q N 0.268 120.067 119.800 -0.001 0.000 2.033 268 Q HA -0.019 4.320 4.340 -0.002 0.000 0.196 268 Q C 2.536 178.536 176.000 -0.000 0.000 0.970 268 Q CA 1.694 57.495 55.803 -0.002 0.000 0.828 268 Q CB -0.571 28.165 28.738 -0.003 0.000 0.895 268 Q HN 0.693 nan 8.270 nan 0.000 0.440 269 T N -1.493 113.064 114.554 0.004 0.000 3.160 269 T HA -0.002 4.346 4.350 -0.002 0.000 0.257 269 T C 0.227 174.931 174.700 0.006 0.000 1.147 269 T CA 0.396 62.500 62.100 0.007 0.000 1.064 269 T CB -0.039 68.837 68.868 0.013 0.000 0.949 269 T HN 0.248 nan 8.240 nan 0.000 0.526 270 E N 0.747 120.950 120.200 0.004 0.000 2.660 270 E HA -0.144 4.204 4.350 -0.002 0.000 0.260 270 E C -0.832 175.776 176.600 0.014 0.000 1.122 270 E CA 1.029 57.431 56.400 0.004 0.000 0.755 270 E CB -2.257 27.441 29.700 -0.002 0.000 1.345 270 E HN 0.659 nan 8.360 nan 0.000 0.421 271 T N 1.153 115.717 114.554 0.016 0.000 2.891 271 T HA 0.092 4.441 4.350 -0.002 0.000 0.315 271 T C 0.009 174.724 174.700 0.025 0.000 1.054 271 T CA -0.443 61.671 62.100 0.023 0.000 0.958 271 T CB 0.518 69.397 68.868 0.019 0.000 1.008 271 T HN 0.146 nan 8.240 nan 0.000 0.521 272 H N 4.495 123.522 119.070 -0.072 0.000 2.944 272 H HA 0.238 4.793 4.556 -0.003 0.000 0.278 272 H C -0.390 174.858 175.328 -0.133 0.000 1.083 272 H CA 0.107 56.090 56.048 -0.107 0.000 1.479 272 H CB 0.106 29.799 29.762 -0.116 0.000 1.486 272 H HN 0.584 nan 8.280 nan 0.000 0.493 273 N N 3.023 121.506 118.700 -0.362 0.000 2.292 273 N HA 0.459 5.197 4.740 -0.002 0.000 0.303 273 N C -1.542 173.629 175.510 -0.566 0.000 1.140 273 N CA -0.863 51.953 53.050 -0.390 0.000 0.788 273 N CB 3.028 41.312 38.487 -0.337 0.000 1.361 273 N HN 0.271 nan 8.380 nan 0.000 0.489 274 V N 2.492 122.040 119.914 -0.609 0.000 2.711 274 V HA 0.506 4.625 4.120 -0.002 0.000 0.304 274 V C -1.814 173.972 176.094 -0.514 0.000 1.097 274 V CA -0.483 61.550 62.300 -0.445 0.000 0.906 274 V CB 0.832 32.541 31.823 -0.191 0.000 1.015 274 V HN 0.528 nan 8.190 nan 0.000 0.427 275 F N 5.830 125.756 119.950 -0.040 0.000 2.443 275 F HA 0.509 5.034 4.527 -0.003 0.000 0.335 275 F C -0.383 175.364 175.800 -0.087 0.000 1.104 275 F CA -0.636 57.340 58.000 -0.040 0.000 1.013 275 F CB 1.591 40.554 39.000 -0.061 0.000 1.136 275 F HN 0.558 nan 8.300 nan 0.000 0.470 276 Y N 3.275 123.610 120.300 0.058 0.000 2.367 276 Y HA 0.636 5.184 4.550 -0.002 0.000 0.342 276 Y C -1.087 174.783 175.900 -0.050 0.000 0.979 276 Y CA -0.645 57.462 58.100 0.010 0.000 1.161 276 Y CB 0.761 39.242 38.460 0.035 0.000 1.155 276 Y HN 0.345 nan 8.280 nan 0.000 0.503 277 V N 6.975 126.809 119.914 -0.134 0.000 2.604 277 V HA 0.233 4.352 4.120 -0.002 0.000 0.305 277 V C -0.190 175.871 176.094 -0.054 0.000 1.043 277 V CA -0.465 61.794 62.300 -0.068 0.000 0.888 277 V CB 1.876 33.571 31.823 -0.214 0.000 0.995 277 V HN 0.877 nan 8.190 nan 0.000 0.429 278 Q N 1.640 121.398 119.800 -0.070 0.000 2.431 278 Q HA 0.269 4.608 4.340 -0.002 0.000 0.244 278 Q C -0.269 175.840 176.000 0.181 0.000 0.880 278 Q CA 0.249 55.867 55.803 -0.308 0.000 0.954 278 Q CB 1.285 29.571 28.738 -0.752 0.000 1.105 278 Q HN 0.769 nan 8.270 nan 0.000 0.558 279 E N 0.804 121.117 120.200 0.189 0.000 2.186 279 E HA 0.502 4.850 4.350 -0.002 0.000 0.255 279 E C -1.375 175.354 176.600 0.214 0.000 0.881 279 E CA -0.429 56.107 56.400 0.228 0.000 0.752 279 E CB 1.779 31.573 29.700 0.156 0.000 1.176 279 E HN 0.114 nan 8.360 nan 0.000 0.421 280 A N 4.350 127.300 122.820 0.217 0.000 2.786 280 A HA 0.326 4.645 4.320 -0.002 0.000 0.346 280 A C -0.394 177.167 177.584 -0.039 0.000 1.265 280 A CA -0.605 51.478 52.037 0.078 0.000 0.858 280 A CB 0.136 19.097 19.000 -0.065 0.000 1.118 280 A HN 0.397 nan 8.150 nan 0.000 0.482 281 K N 0.334 120.738 120.400 0.006 0.000 2.208 281 K HA 0.662 4.980 4.320 -0.002 0.000 0.247 281 K C -0.774 175.798 176.600 -0.048 0.000 0.953 281 K CA -0.592 55.680 56.287 -0.026 0.000 0.837 281 K CB 1.920 34.430 32.500 0.016 0.000 1.131 281 K HN 0.626 nan 8.250 nan 0.000 0.431 282 c N 0.783 119.339 118.600 -0.073 0.000 2.486 282 c HA 0.472 5.041 4.570 -0.002 0.000 0.348 282 c C 0.186 174.237 174.090 -0.065 0.000 1.203 282 c CA -0.841 55.438 56.329 -0.082 0.000 1.911 282 c CB 0.876 43.315 42.510 -0.120 0.000 2.340 282 c HN 0.784 nan 8.230 nan 0.000 0.511 293 N N -1.283 117.407 118.700 -0.016 0.000 2.946 293 N HA -0.145 4.594 4.740 -0.002 0.000 0.207 293 N C -0.189 175.292 175.510 -0.049 0.000 0.906 293 N CA 1.938 54.987 53.050 -0.002 0.000 1.035 293 N CB -1.270 37.231 38.487 0.023 0.000 0.998 293 N HN 0.707 nan 8.380 nan 0.000 0.595 294 T N -1.779 112.710 114.554 -0.109 0.000 2.922 294 T HA 0.742 5.091 4.350 -0.002 0.000 0.285 294 T C 0.223 174.689 174.700 -0.391 0.000 1.005 294 T CA -0.239 61.720 62.100 -0.235 0.000 1.061 294 T CB 2.314 71.069 68.868 -0.189 0.000 1.007 294 T HN 0.062 nan 8.240 nan 0.000 0.502 295 S N 0.222 115.448 115.700 -0.790 0.000 2.570 295 S HA 0.684 5.152 4.470 -0.002 0.000 0.286 295 S C -0.879 172.998 174.600 -1.205 0.000 1.099 295 S CA -0.782 56.818 58.200 -1.000 0.000 0.913 295 S CB 1.176 63.615 63.200 -1.268 0.000 1.085 295 S HN 1.020 nan 8.310 nan 0.000 0.480 296 c N 2.460 120.651 118.600 -0.683 0.000 2.563 296 c HA 0.866 5.435 4.570 -0.002 0.000 0.314 296 c C -0.830 173.273 174.090 0.022 0.000 1.199 296 c CA -0.836 55.309 56.329 -0.306 0.000 1.564 296 c CB 0.456 42.885 42.510 -0.136 0.000 2.173 296 c HN 0.857 nan 8.230 nan 0.000 0.485 297 F N 2.484 122.466 119.950 0.054 0.000 2.619 297 F HA 0.716 5.241 4.527 -0.003 0.000 0.308 297 F C -1.071 174.721 175.800 -0.013 0.000 1.097 297 F CA -1.112 56.939 58.000 0.084 0.000 0.953 297 F CB 1.348 40.480 39.000 0.220 0.000 1.287 297 F HN 0.599 nan 8.300 nan 0.000 0.446 298 M N 6.244 125.157 119.600 -1.145 0.000 2.181 298 M HA 0.513 4.992 4.480 -0.002 0.000 0.323 298 M C -1.724 173.684 176.300 -1.486 0.000 1.004 298 M CA -0.863 53.756 55.300 -1.134 0.000 0.941 298 M CB 1.477 33.562 32.600 -0.859 0.000 1.579 298 M HN 0.455 nan 8.290 nan 0.000 0.427 299 V N 7.943 127.231 119.914 -1.044 0.000 2.455 299 V HA 0.342 4.461 4.120 -0.002 0.000 0.273 299 V C -2.013 173.765 176.094 -0.527 0.000 1.045 299 V CA -1.083 60.756 62.300 -0.768 0.000 0.976 299 V CB 0.600 32.171 31.823 -0.420 0.000 0.993 299 V HN 0.670 nan 8.190 nan 0.000 0.475 300 P HA 0.316 nan 4.420 nan 0.000 0.284 300 P C 0.416 177.656 177.300 -0.101 0.000 1.253 300 P CA 0.287 63.247 63.100 -0.235 0.000 0.800 300 P CB 1.439 33.028 31.700 -0.186 0.000 0.961 301 G N 1.259 110.031 108.800 -0.046 0.000 2.353 301 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.294 301 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.294 301 G C -0.209 174.722 174.900 0.052 0.000 1.077 301 G CA 0.111 45.219 45.100 0.014 0.000 1.098 301 G HN 0.653 nan 8.290 nan 0.000 0.511 302 V N -2.222 117.748 119.914 0.093 0.000 3.078 302 V HA 0.903 5.022 4.120 -0.002 0.000 0.311 302 V C 0.195 176.429 176.094 0.233 0.000 1.138 302 V CA -1.678 60.721 62.300 0.164 0.000 1.007 302 V CB 2.431 34.366 31.823 0.187 0.000 1.045 302 V HN 0.429 nan 8.190 nan 0.000 0.432 303 L N 1.795 123.097 121.223 0.131 0.000 2.362 303 L HA 0.545 4.883 4.340 -0.002 0.000 0.271 303 L C -2.109 174.566 176.870 -0.327 0.000 1.002 303 L CA -1.739 53.049 54.840 -0.087 0.000 0.818 303 L CB 2.877 44.892 42.059 -0.072 0.000 1.298 303 L HN 0.398 nan 8.230 nan 0.000 0.420 304 P HA -0.100 nan 4.420 nan 0.000 0.239 304 P C 0.317 177.422 177.300 -0.326 0.000 1.184 304 P CA 0.670 63.272 63.100 -0.831 0.000 0.760 304 P CB 0.004 31.171 31.700 -0.889 0.000 0.884 305 D N -1.379 118.892 120.400 -0.214 0.000 2.395 305 D HA 0.027 4.665 4.640 -0.002 0.000 0.226 305 D C -0.488 175.771 176.300 -0.070 0.000 1.146 305 D CA -0.024 53.905 54.000 -0.118 0.000 0.830 305 D CB -0.410 40.333 40.800 -0.096 0.000 0.958 305 D HN -0.011 nan 8.370 nan 0.000 0.501 306 T N 0.053 114.573 114.554 -0.056 0.000 2.993 306 T HA 0.311 4.659 4.350 -0.002 0.000 0.312 306 T C -0.606 174.104 174.700 0.018 0.000 1.115 306 T CA -0.842 61.251 62.100 -0.012 0.000 1.027 306 T CB 2.031 70.901 68.868 0.005 0.000 1.116 306 T HN 0.000 nan 8.240 nan 0.000 0.464 307 L N 3.485 124.719 121.223 0.019 0.000 2.418 307 L HA 0.354 4.693 4.340 -0.002 0.000 0.274 307 L C -0.296 176.601 176.870 0.045 0.000 1.135 307 L CA 0.254 55.114 54.840 0.034 0.000 0.870 307 L CB 0.027 42.096 42.059 0.016 0.000 1.154 307 L HN 0.552 nan 8.230 nan 0.000 0.462 308 N N 3.327 122.070 118.700 0.071 0.000 2.417 308 N HA 0.308 5.047 4.740 -0.002 0.000 0.274 308 N C -0.881 174.641 175.510 0.019 0.000 0.987 308 N CA -0.453 52.628 53.050 0.051 0.000 0.912 308 N CB 1.629 40.168 38.487 0.086 0.000 1.177 308 N HN 0.537 nan 8.380 nan 0.000 0.490 309 T N 1.391 115.934 114.554 -0.019 0.000 2.767 309 T HA 0.377 4.725 4.350 -0.002 0.000 0.288 309 T C 0.301 174.957 174.700 -0.073 0.000 0.963 309 T CA -0.404 61.669 62.100 -0.044 0.000 1.019 309 T CB 1.159 69.989 68.868 -0.064 0.000 0.923 309 T HN 0.059 nan 8.240 nan 0.000 0.468 310 V N 4.865 124.743 119.914 -0.061 0.000 2.555 310 V HA 0.631 4.749 4.120 -0.002 0.000 0.302 310 V C 0.118 176.162 176.094 -0.082 0.000 1.038 310 V CA -0.980 61.281 62.300 -0.065 0.000 0.887 310 V CB 1.798 33.611 31.823 -0.017 0.000 0.991 310 V HN 0.754 nan 8.190 nan 0.000 0.434 311 R N 3.569 124.002 120.500 -0.111 0.000 2.867 311 R HA 0.825 5.163 4.340 -0.002 0.000 0.268 311 R C -1.638 174.729 176.300 0.111 0.000 1.014 311 R CA -0.916 55.165 56.100 -0.032 0.000 0.946 311 R CB 2.773 32.968 30.300 -0.175 0.000 1.208 311 R HN 0.594 nan 8.270 nan 0.000 0.477 312 I N 1.842 122.521 120.570 0.182 0.000 2.586 312 I HA 0.363 4.531 4.170 -0.002 0.000 0.288 312 I C -0.536 175.467 176.117 -0.191 0.000 1.147 312 I CA -0.768 60.487 61.300 -0.074 0.000 1.047 312 I CB 2.125 39.814 38.000 -0.517 0.000 1.244 312 I HN 0.558 nan 8.210 nan 0.000 0.429 313 R N 5.112 125.293 120.500 -0.532 0.000 2.873 313 R HA 0.967 5.306 4.340 -0.002 0.000 0.264 313 R C -1.671 174.426 176.300 -0.337 0.000 1.026 313 R CA -0.838 54.865 56.100 -0.661 0.000 1.002 313 R CB 2.191 31.649 30.300 -1.403 0.000 1.174 313 R HN 0.300 nan 8.270 nan 0.000 0.488 314 V N 0.523 120.377 119.914 -0.099 0.000 3.007 314 V HA 0.568 4.687 4.120 -0.002 0.000 0.311 314 V C -0.908 175.147 176.094 -0.063 0.000 1.120 314 V CA -0.964 61.337 62.300 0.002 0.000 0.980 314 V CB 2.029 33.783 31.823 -0.116 0.000 1.033 314 V HN 0.975 nan 8.190 nan 0.000 0.429 315 K N -0.218 119.968 120.400 -0.356 0.000 2.512 315 K HA 0.697 5.015 4.320 -0.002 0.000 0.263 315 K C -0.568 175.650 176.600 -0.637 0.000 0.966 315 K CA -0.651 55.260 56.287 -0.627 0.000 0.851 315 K CB 2.118 33.961 32.500 -1.096 0.000 1.395 315 K HN 0.698 nan 8.250 nan 0.000 0.440 316 T N 0.130 114.290 114.554 -0.657 0.000 2.926 316 T HA 0.146 4.494 4.350 -0.002 0.000 0.307 316 T C 0.091 174.481 174.700 -0.517 0.000 1.059 316 T CA -0.602 61.109 62.100 -0.648 0.000 1.122 316 T CB 0.119 68.471 68.868 -0.859 0.000 0.972 316 T HN 0.736 nan 8.240 nan 0.000 0.545 317 N N 0.579 118.985 118.700 -0.491 0.000 2.443 317 N HA 0.320 5.058 4.740 -0.002 0.000 0.293 317 N C 0.465 175.804 175.510 -0.285 0.000 1.159 317 N CA -1.260 51.393 53.050 -0.661 0.000 0.904 317 N CB 1.057 38.558 38.487 -1.643 0.000 1.214 317 N HN 0.427 nan 8.380 nan 0.000 0.513 318 K N 0.433 120.703 120.400 -0.217 0.000 2.515 318 K HA 0.094 4.413 4.320 -0.002 0.000 0.196 318 K C 1.204 177.767 176.600 -0.061 0.000 1.038 318 K CA 0.343 56.587 56.287 -0.071 0.000 0.967 318 K CB -0.378 32.115 32.500 -0.012 0.000 0.780 318 K HN 0.593 nan 8.250 nan 0.000 0.483 319 L N -0.447 120.707 121.223 -0.115 0.000 2.109 319 L HA -0.193 4.145 4.340 -0.002 0.000 0.207 319 L C 2.013 178.834 176.870 -0.082 0.000 1.086 319 L CA 1.013 55.811 54.840 -0.071 0.000 0.760 319 L CB -0.136 41.886 42.059 -0.063 0.000 0.910 319 L HN 0.171 nan 8.230 nan 0.000 0.437 320 c N -2.892 115.648 118.600 -0.100 0.000 3.188 320 c HA 0.253 4.821 4.570 -0.002 0.000 0.315 320 c C 0.469 174.312 174.090 -0.412 0.000 1.285 320 c CA -0.695 55.505 56.329 -0.216 0.000 1.729 320 c CB -0.482 41.901 42.510 -0.212 0.000 2.257 320 c HN 0.188 nan 8.230 nan 0.000 0.645 321 Y N 0.507 120.748 120.300 -0.100 0.000 2.570 321 Y HA 0.447 4.995 4.550 -0.002 0.000 0.345 321 Y C 1.231 177.094 175.900 -0.062 0.000 1.014 321 Y CA -0.606 57.450 58.100 -0.073 0.000 1.063 321 Y CB 0.926 39.327 38.460 -0.098 0.000 1.272 321 Y HN -0.204 nan 8.280 nan 0.000 0.477 322 E N 0.557 120.832 120.200 0.125 0.000 2.150 322 E HA -0.093 4.255 4.350 -0.002 0.000 0.193 322 E C -0.406 176.218 176.600 0.041 0.000 0.985 322 E CA 1.514 57.953 56.400 0.064 0.000 0.814 322 E CB 0.227 29.969 29.700 0.070 0.000 0.752 322 E HN 0.605 nan 8.360 nan 0.000 0.466 323 D N -1.331 119.089 120.400 0.034 0.000 2.583 323 D HA 0.157 4.795 4.640 -0.002 0.000 0.248 323 D C -1.502 174.743 176.300 -0.092 0.000 1.209 323 D CA -0.294 53.692 54.000 -0.023 0.000 0.848 323 D CB 1.394 42.181 40.800 -0.021 0.000 1.431 323 D HN 0.092 nan 8.370 nan 0.000 0.436 324 D N 0.820 121.136 120.400 -0.140 0.000 2.997 324 D HA 0.118 4.757 4.640 -0.002 0.000 0.362 324 D C 0.209 176.311 176.300 -0.330 0.000 1.298 324 D CA -0.366 53.478 54.000 -0.261 0.000 0.756 324 D CB 0.531 41.194 40.800 -0.228 0.000 1.216 324 D HN 0.069 nan 8.370 nan 0.000 0.496 325 K N -0.041 120.196 120.400 -0.271 0.000 2.335 325 K HA 0.220 4.539 4.320 -0.002 0.000 0.195 325 K C 0.965 177.382 176.600 -0.305 0.000 1.058 325 K CA 0.015 56.154 56.287 -0.247 0.000 0.988 325 K CB 1.201 33.630 32.500 -0.119 0.000 0.880 325 K HN 0.239 nan 8.250 nan 0.000 0.513 326 L N 1.965 123.005 121.223 -0.304 0.000 2.389 326 L HA 0.213 4.551 4.340 -0.002 0.000 0.265 326 L C -0.466 176.244 176.870 -0.266 0.000 1.167 326 L CA -0.716 53.985 54.840 -0.231 0.000 1.045 326 L CB -0.226 41.715 42.059 -0.197 0.000 1.351 326 L HN 0.040 nan 8.230 nan 0.000 0.419 327 W N 2.214 123.389 121.300 -0.208 0.000 2.257 327 W HA 0.021 4.679 4.660 -0.002 0.000 0.337 327 W C 1.448 177.790 176.519 -0.295 0.000 1.321 327 W CA -0.128 57.046 57.345 -0.286 0.000 1.267 327 W CB 0.527 29.798 29.460 -0.316 0.000 1.187 327 W HN 0.518 nan 8.180 nan 0.000 0.565 328 S N 3.010 118.689 115.700 -0.035 0.000 2.598 328 S HA 0.108 4.577 4.470 -0.002 0.000 0.256 328 S C 0.463 174.961 174.600 -0.170 0.000 1.350 328 S CA -0.723 57.404 58.200 -0.121 0.000 0.984 328 S CB 0.381 63.483 63.200 -0.165 0.000 0.930 328 S HN 0.508 nan 8.310 nan 0.000 0.577 329 N N -0.180 118.442 118.700 -0.130 0.000 2.288 329 N HA 0.186 4.924 4.740 -0.002 0.000 0.237 329 N C -0.637 174.735 175.510 -0.230 0.000 1.311 329 N CA -0.085 52.887 53.050 -0.130 0.000 0.909 329 N CB -0.068 38.411 38.487 -0.014 0.000 1.167 329 N HN 0.736 nan 8.380 nan 0.000 0.476 330 W N 0.587 121.847 121.300 -0.068 0.000 2.218 330 W HA 0.149 4.808 4.660 -0.002 0.000 0.326 330 W C 1.221 177.699 176.519 -0.068 0.000 1.276 330 W CA -0.486 56.800 57.345 -0.098 0.000 1.210 330 W CB 0.346 29.743 29.460 -0.105 0.000 1.143 330 W HN 0.398 nan 8.180 nan 0.000 0.563 331 S N 2.256 118.080 115.700 0.207 0.000 2.596 331 S HA 0.127 4.596 4.470 -0.002 0.000 0.260 331 S C 0.201 174.873 174.600 0.121 0.000 1.336 331 S CA -0.893 57.381 58.200 0.122 0.000 0.993 331 S CB 0.542 63.782 63.200 0.067 0.000 0.923 331 S HN 0.467 nan 8.310 nan 0.000 0.567 332 Q N 1.201 121.058 119.800 0.094 0.000 2.454 332 Q HA 0.216 4.555 4.340 -0.002 0.000 0.247 332 Q C 0.225 176.240 176.000 0.024 0.000 1.028 332 Q CA 0.289 56.130 55.803 0.064 0.000 0.910 332 Q CB 0.246 29.033 28.738 0.082 0.000 1.276 332 Q HN 0.735 nan 8.270 nan 0.000 0.489 333 E N 0.887 121.088 120.200 0.001 0.000 2.373 333 E HA 0.384 4.732 4.350 -0.002 0.000 0.263 333 E C -0.347 176.241 176.600 -0.020 0.000 1.073 333 E CA -0.120 56.264 56.400 -0.026 0.000 0.894 333 E CB 0.913 30.588 29.700 -0.041 0.000 1.008 333 E HN 0.360 nan 8.360 nan 0.000 0.420 334 M N 2.014 121.599 119.600 -0.026 0.000 2.238 334 M HA 0.189 4.667 4.480 -0.002 0.000 0.278 334 M C -1.129 175.167 176.300 -0.007 0.000 1.040 334 M CA -0.328 54.964 55.300 -0.014 0.000 0.969 334 M CB 1.674 34.261 32.600 -0.020 0.000 1.694 334 M HN 0.619 nan 8.290 nan 0.000 0.472 335 S N 3.210 118.913 115.700 0.005 0.000 2.722 335 S HA 0.598 5.066 4.470 -0.002 0.000 0.292 335 S C 0.129 174.755 174.600 0.044 0.000 1.135 335 S CA -0.737 57.474 58.200 0.018 0.000 1.003 335 S CB 1.908 65.116 63.200 0.013 0.000 1.067 335 S HN 0.769 nan 8.310 nan 0.000 0.546 336 I N 0.687 121.303 120.570 0.076 0.000 3.098 336 I HA 0.563 4.731 4.170 -0.002 0.000 0.241 336 I C 0.829 177.012 176.117 0.110 0.000 1.081 336 I CA 1.045 62.422 61.300 0.129 0.000 1.487 336 I CB 0.436 38.586 38.000 0.250 0.000 1.366 336 I HN 1.085 nan 8.210 nan 0.000 0.463 337 G N 1.624 110.478 108.800 0.091 0.000 2.093 337 G HA2 0.172 4.130 3.960 -0.002 0.000 0.298 337 G HA3 0.172 4.130 3.960 -0.002 0.000 0.298 337 G C -1.014 173.891 174.900 0.008 0.000 1.713 337 G CA -0.667 44.457 45.100 0.040 0.000 0.907 337 G HN 0.248 nan 8.290 nan 0.000 0.702 338 K N 0.000 120.400 120.400 0.000 0.000 2.780 338 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 338 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 338 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 338 K HN 0.000 nan 8.250 nan 0.000 0.543