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 1b3e_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDNY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 T N 1.470 116.031 114.554 0.011 0.000 2.749 5 T HA 0.306 4.655 4.350 -0.001 0.000 0.287 5 T C -0.125 174.594 174.700 0.033 0.000 0.970 5 T CA -0.369 61.737 62.100 0.010 0.000 0.980 5 T CB 1.501 70.371 68.868 0.003 0.000 0.924 5 T HN -0.141 nan 8.240 nan 0.000 0.456 6 V N 5.637 125.586 119.914 0.058 0.000 2.432 6 V HA 0.308 4.427 4.120 -0.001 0.000 0.271 6 V C 0.640 176.810 176.094 0.127 0.000 1.046 6 V CA -0.656 61.709 62.300 0.107 0.000 0.945 6 V CB 0.471 32.411 31.823 0.195 0.000 0.992 6 V HN 0.716 nan 8.190 nan 0.000 0.471 7 R N 4.826 125.372 120.500 0.077 0.000 2.235 7 R HA 0.188 4.528 4.340 -0.001 0.000 0.338 7 R C -0.445 175.898 176.300 0.072 0.000 1.087 7 R CA -0.269 55.874 56.100 0.073 0.000 0.948 7 R CB 0.719 31.030 30.300 0.017 0.000 1.099 7 R HN 0.715 nan 8.270 nan 0.000 0.483 8 W N 4.216 125.543 121.300 0.045 0.000 2.272 8 W HA 0.147 4.806 4.660 -0.001 0.000 0.318 8 W C -0.360 176.184 176.519 0.041 0.000 1.255 8 W CA -0.908 56.479 57.345 0.070 0.000 1.200 8 W CB 1.382 30.923 29.460 0.134 0.000 1.170 8 W HN 0.437 nan 8.180 nan 0.000 0.549 9 c N 6.719 125.222 118.600 -0.161 0.000 2.200 9 c HA 0.645 5.214 4.570 -0.001 0.000 0.328 9 c C 0.523 174.693 174.090 0.133 0.000 1.148 9 c CA -0.369 55.948 56.329 -0.020 0.000 1.624 9 c CB -1.500 40.942 42.510 -0.114 0.000 2.167 9 c HN 0.546 nan 8.230 nan 0.000 0.484 10 A N 5.261 128.183 122.820 0.170 0.000 2.331 10 A HA 0.595 4.914 4.320 -0.001 0.000 0.283 10 A C -0.245 177.377 177.584 0.062 0.000 1.142 10 A CA -0.256 51.873 52.037 0.153 0.000 0.812 10 A CB 0.596 19.674 19.000 0.130 0.000 1.074 10 A HN 0.783 nan 8.150 nan 0.000 0.497 11 V N 3.399 123.341 119.914 0.046 0.000 2.304 11 V HA 0.467 4.587 4.120 -0.001 0.000 0.262 11 V C 0.694 176.742 176.094 -0.075 0.000 1.061 11 V CA 1.008 63.300 62.300 -0.013 0.000 0.872 11 V CB -0.693 31.132 31.823 0.002 0.000 1.077 11 V HN 1.388 nan 8.190 nan 0.000 0.480 12 S N 3.514 119.161 115.700 -0.087 0.000 3.845 12 S HA -0.169 4.301 4.470 -0.001 0.000 0.641 12 S C 1.433 175.952 174.600 -0.136 0.000 1.900 12 S CA 0.530 58.650 58.200 -0.135 0.000 2.062 12 S CB -0.209 62.864 63.200 -0.211 0.000 0.327 12 S HN 0.867 nan 8.310 nan 0.000 1.788 13 E N 0.854 120.941 120.200 -0.189 0.000 2.055 13 E HA -0.223 4.127 4.350 -0.001 0.000 0.209 13 E C 1.706 178.266 176.600 -0.067 0.000 1.036 13 E CA 2.680 58.991 56.400 -0.148 0.000 0.849 13 E CB -1.023 28.582 29.700 -0.158 0.000 0.767 13 E HN 0.886 nan 8.360 nan 0.000 0.461 14 H N 0.361 119.409 119.070 -0.037 0.000 2.353 14 H HA -0.022 4.534 4.556 -0.001 0.000 0.300 14 H C 2.244 177.563 175.328 -0.015 0.000 1.090 14 H CA 1.033 57.066 56.048 -0.026 0.000 1.327 14 H CB 0.016 29.796 29.762 0.030 0.000 1.383 14 H HN 0.250 nan 8.280 nan 0.000 0.508 15 E N 0.686 120.945 120.200 0.097 0.000 2.110 15 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 15 E C 2.505 179.138 176.600 0.056 0.000 0.988 15 E CA 0.621 57.064 56.400 0.071 0.000 0.804 15 E CB -0.041 29.694 29.700 0.057 0.000 0.745 15 E HN 0.497 nan 8.360 nan 0.000 0.458 16 A N 0.794 123.632 122.820 0.029 0.000 1.898 16 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 16 A C 2.373 179.963 177.584 0.009 0.000 1.181 16 A CA 1.742 53.794 52.037 0.025 0.000 0.620 16 A CB -0.787 18.212 19.000 -0.001 0.000 0.819 16 A HN 0.157 nan 8.150 nan 0.000 0.442 17 T N -0.284 114.252 114.554 -0.030 0.000 2.652 17 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 17 T C 2.017 176.700 174.700 -0.029 0.000 1.039 17 T CA 1.864 63.900 62.100 -0.107 0.000 1.153 17 T CB -0.212 68.458 68.868 -0.330 0.000 0.863 17 T HN 0.613 nan 8.240 nan 0.000 0.428 18 K N 0.080 120.505 120.400 0.043 0.000 2.097 18 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 18 K C 2.665 179.366 176.600 0.169 0.000 1.049 18 K CA 1.330 57.709 56.287 0.153 0.000 0.933 18 K CB -0.548 32.037 32.500 0.142 0.000 0.717 18 K HN 0.383 nan 8.250 nan 0.000 0.442 19 c N 1.381 120.054 118.600 0.122 0.000 2.429 19 c HA -0.079 4.491 4.570 -0.001 0.000 0.277 19 c C 2.563 176.724 174.090 0.118 0.000 1.262 19 c CA 1.127 57.553 56.329 0.162 0.000 1.733 19 c CB -0.753 41.843 42.510 0.142 0.000 2.010 19 c HN 0.556 nan 8.230 nan 0.000 0.483 20 Q N -0.367 119.466 119.800 0.054 0.000 2.170 20 Q HA -0.158 4.181 4.340 -0.001 0.000 0.203 20 Q C 2.489 178.471 176.000 -0.030 0.000 0.976 20 Q CA 1.764 57.566 55.803 -0.001 0.000 0.858 20 Q CB -0.272 28.458 28.738 -0.014 0.000 0.907 20 Q HN 0.709 nan 8.270 nan 0.000 0.433 21 S N -0.269 115.440 115.700 0.014 0.000 2.406 21 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 21 S C 1.447 175.866 174.600 -0.301 0.000 1.020 21 S CA 0.382 58.558 58.200 -0.041 0.000 0.965 21 S CB -0.132 63.138 63.200 0.116 0.000 0.798 21 S HN 0.387 nan 8.310 nan 0.000 0.488 22 F N 3.417 123.198 119.950 -0.283 0.000 2.060 22 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 22 F C 2.347 177.981 175.800 -0.277 0.000 1.120 22 F CA 1.766 59.588 58.000 -0.298 0.000 1.205 22 F CB -1.168 37.819 39.000 -0.021 0.000 0.986 22 F HN 0.141 nan 8.300 nan 0.000 0.470 23 R N 0.508 120.834 120.500 -0.290 0.000 2.112 23 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 23 R C 1.924 178.052 176.300 -0.286 0.000 1.137 23 R CA 2.430 58.330 56.100 -0.334 0.000 0.944 23 R CB -0.938 29.252 30.300 -0.183 0.000 0.857 23 R HN 0.260 nan 8.270 nan 0.000 0.435 24 D N -0.367 119.884 120.400 -0.248 0.000 2.104 24 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 24 D C 1.973 178.051 176.300 -0.369 0.000 0.994 24 D CA 1.625 55.458 54.000 -0.280 0.000 0.830 24 D CB -0.547 40.086 40.800 -0.278 0.000 0.959 24 D HN 0.507 nan 8.370 nan 0.000 0.452 25 H N -0.568 118.209 119.070 -0.490 0.000 2.389 25 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 25 H C 2.070 177.251 175.328 -0.246 0.000 1.081 25 H CA 0.838 56.582 56.048 -0.505 0.000 1.345 25 H CB 0.059 29.146 29.762 -1.124 0.000 1.393 25 H HN 0.025 nan 8.280 nan 0.000 0.520 26 M N 0.433 119.945 119.600 -0.146 0.000 2.159 26 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 26 M C 1.855 178.105 176.300 -0.083 0.000 1.063 26 M CA 1.242 56.518 55.300 -0.041 0.000 1.110 26 M CB -0.467 32.015 32.600 -0.197 0.000 1.374 26 M HN 0.178 nan 8.290 nan 0.000 0.411 27 K N 0.423 120.741 120.400 -0.138 0.000 2.218 27 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 27 K C 1.952 178.497 176.600 -0.093 0.000 1.046 27 K CA 1.812 58.028 56.287 -0.118 0.000 0.933 27 K CB -0.381 32.037 32.500 -0.137 0.000 0.728 27 K HN 0.493 nan 8.250 nan 0.000 0.454 28 S N -0.210 115.439 115.700 -0.084 0.000 2.503 28 S HA -0.024 4.446 4.470 -0.001 0.000 0.217 28 S C 1.703 176.272 174.600 -0.051 0.000 0.999 28 S CA 0.464 58.628 58.200 -0.060 0.000 0.914 28 S CB 0.038 63.204 63.200 -0.056 0.000 0.782 28 S HN 0.110 nan 8.310 nan 0.000 0.520 29 V N -1.937 117.932 119.914 -0.075 0.000 3.477 29 V HA 0.571 4.690 4.120 -0.001 0.000 0.297 29 V C 0.151 176.131 176.094 -0.190 0.000 1.433 29 V CA -0.507 61.672 62.300 -0.201 0.000 1.052 29 V CB -0.466 31.058 31.823 -0.497 0.000 0.895 29 V HN 0.405 nan 8.190 nan 0.000 0.438 30 I N 3.049 123.557 120.570 -0.105 0.000 2.474 30 I HA 0.487 4.657 4.170 -0.001 0.000 0.294 30 I C -2.166 173.925 176.117 -0.045 0.000 1.005 30 I CA -2.052 59.209 61.300 -0.065 0.000 1.113 30 I CB 2.477 40.446 38.000 -0.052 0.000 1.289 30 I HN 0.096 nan 8.210 nan 0.000 0.436 31 P HA 0.079 nan 4.420 nan 0.000 0.267 31 P C 0.457 177.745 177.300 -0.021 0.000 1.200 31 P CA -0.052 63.037 63.100 -0.019 0.000 0.772 31 P CB 0.695 32.392 31.700 -0.006 0.000 0.855 32 S N 0.853 116.540 115.700 -0.020 0.000 2.462 32 S HA -0.161 4.308 4.470 -0.001 0.000 0.243 32 S C 1.082 175.672 174.600 -0.016 0.000 1.003 32 S CA 1.615 59.802 58.200 -0.021 0.000 0.970 32 S CB -0.563 62.626 63.200 -0.019 0.000 0.762 32 S HN 0.706 nan 8.310 nan 0.000 0.510 33 D N 0.514 120.908 120.400 -0.010 0.000 2.363 33 D HA 0.195 4.834 4.640 -0.001 0.000 0.214 33 D C 0.759 177.058 176.300 -0.001 0.000 1.093 33 D CA -0.065 53.932 54.000 -0.004 0.000 0.837 33 D CB -0.334 40.466 40.800 0.001 0.000 0.948 33 D HN 0.290 nan 8.370 nan 0.000 0.507 34 G N 1.264 110.060 108.800 -0.006 0.000 2.522 34 G HA2 0.477 4.436 3.960 -0.001 0.000 0.304 34 G HA3 0.477 4.436 3.960 -0.001 0.000 0.304 34 G C -2.484 172.410 174.900 -0.009 0.000 1.210 34 G CA -1.322 43.776 45.100 -0.003 0.000 0.960 34 G HN -0.044 nan 8.290 nan 0.000 0.497 35 P HA 0.169 nan 4.420 nan 0.000 0.269 35 P C -0.314 176.965 177.300 -0.036 0.000 1.209 35 P CA -0.016 63.080 63.100 -0.007 0.000 0.776 35 P CB 1.265 32.970 31.700 0.010 0.000 0.876 36 S N 0.868 116.543 115.700 -0.041 0.000 2.671 36 S HA 0.648 5.118 4.470 -0.001 0.000 0.299 36 S C -0.302 174.247 174.600 -0.085 0.000 1.116 36 S CA -0.865 57.287 58.200 -0.081 0.000 0.912 36 S CB 1.179 64.337 63.200 -0.069 0.000 1.130 36 S HN 0.243 nan 8.310 nan 0.000 0.501 37 V N 0.597 120.418 119.914 -0.155 0.000 2.483 37 V HA 0.843 4.963 4.120 -0.001 0.000 0.295 37 V C 0.175 176.234 176.094 -0.058 0.000 1.035 37 V CA -0.634 61.588 62.300 -0.129 0.000 0.896 37 V CB 0.859 32.460 31.823 -0.370 0.000 0.986 37 V HN 1.214 nan 8.190 nan 0.000 0.447 38 A N 3.013 125.850 122.820 0.028 0.000 2.365 38 A HA 0.730 5.049 4.320 -0.001 0.000 0.318 38 A C -0.638 177.000 177.584 0.090 0.000 1.091 38 A CA -0.405 51.651 52.037 0.031 0.000 0.763 38 A CB 1.338 20.353 19.000 0.025 0.000 1.248 38 A HN 0.861 nan 8.150 nan 0.000 0.442 39 c N 1.976 120.619 118.600 0.072 0.000 2.281 39 c HA 0.619 5.189 4.570 -0.001 0.000 0.325 39 c C 0.093 174.227 174.090 0.073 0.000 1.282 39 c CA -0.580 55.815 56.329 0.109 0.000 1.640 39 c CB 0.231 42.793 42.510 0.088 0.000 2.288 39 c HN 0.577 nan 8.230 nan 0.000 0.507 40 V N 4.100 124.063 119.914 0.083 0.000 2.357 40 V HA 0.365 4.485 4.120 -0.001 0.000 0.284 40 V C 0.102 176.217 176.094 0.036 0.000 1.018 40 V CA -0.531 61.792 62.300 0.038 0.000 0.841 40 V CB 1.289 33.121 31.823 0.015 0.000 0.991 40 V HN 0.825 nan 8.190 nan 0.000 0.437 41 K N 5.151 125.560 120.400 0.015 0.000 2.227 41 K HA 0.494 4.813 4.320 -0.001 0.000 0.280 41 K C -0.443 176.147 176.600 -0.017 0.000 1.041 41 K CA -0.540 55.749 56.287 0.003 0.000 0.905 41 K CB 0.639 33.133 32.500 -0.010 0.000 1.068 41 K HN 0.469 nan 8.250 nan 0.000 0.470 42 K N 1.910 122.296 120.400 -0.023 0.000 2.378 42 K HA 0.400 4.719 4.320 -0.001 0.000 0.244 42 K C 0.207 176.774 176.600 -0.055 0.000 1.039 42 K CA -0.580 55.683 56.287 -0.040 0.000 0.863 42 K CB 1.678 34.153 32.500 -0.043 0.000 1.326 42 K HN 0.622 nan 8.250 nan 0.000 0.460 43 A N 0.157 122.937 122.820 -0.067 0.000 2.021 43 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 43 A C 0.619 178.151 177.584 -0.087 0.000 1.163 43 A CA 1.464 53.453 52.037 -0.079 0.000 0.676 43 A CB -0.077 18.878 19.000 -0.075 0.000 0.818 43 A HN 0.679 nan 8.150 nan 0.000 0.453 44 S N -3.090 112.562 115.700 -0.080 0.000 2.643 44 S HA 0.404 4.873 4.470 -0.001 0.000 0.270 44 S C 0.513 175.086 174.600 -0.045 0.000 1.166 44 S CA 0.009 58.176 58.200 -0.054 0.000 0.815 44 S CB -0.068 63.072 63.200 -0.100 0.000 1.139 44 S HN 0.813 nan 8.310 nan 0.000 0.472 45 Y N 0.337 120.638 120.300 0.001 0.000 2.274 45 Y HA 0.138 4.687 4.550 -0.001 0.000 0.290 45 Y C 1.856 177.753 175.900 -0.005 0.000 1.145 45 Y CA 1.162 59.270 58.100 0.013 0.000 1.203 45 Y CB -0.598 37.890 38.460 0.045 0.000 0.984 45 Y HN 0.485 nan 8.280 nan 0.000 0.533 46 L N 1.437 122.033 121.223 -1.046 0.000 2.046 46 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 46 L C 1.588 178.270 176.870 -0.312 0.000 1.077 46 L CA 1.927 56.323 54.840 -0.739 0.000 0.747 46 L CB -1.012 40.609 42.059 -0.731 0.000 0.896 46 L HN 0.177 nan 8.230 nan 0.000 0.432 47 D N -1.201 119.056 120.400 -0.239 0.000 2.144 47 D HA -0.184 4.456 4.640 -0.001 0.000 0.199 47 D C 2.359 178.594 176.300 -0.109 0.000 0.984 47 D CA 1.500 55.414 54.000 -0.142 0.000 0.834 47 D CB -0.492 40.241 40.800 -0.111 0.000 0.955 47 D HN 0.406 nan 8.370 nan 0.000 0.465 48 c N 0.293 118.835 118.600 -0.096 0.000 2.425 48 c HA -0.054 4.516 4.570 -0.001 0.000 0.277 48 c C 2.790 176.839 174.090 -0.068 0.000 1.280 48 c CA 0.065 56.355 56.329 -0.065 0.000 1.744 48 c CB -0.897 41.597 42.510 -0.027 0.000 1.989 48 c HN 0.348 nan 8.230 nan 0.000 0.491 49 I N 0.261 120.791 120.570 -0.067 0.000 2.252 49 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 49 I C 2.771 178.850 176.117 -0.064 0.000 1.102 49 I CA 1.427 62.698 61.300 -0.048 0.000 1.385 49 I CB -0.535 37.449 38.000 -0.026 0.000 1.064 49 I HN 0.334 nan 8.210 nan 0.000 0.414 50 R N 0.854 121.306 120.500 -0.080 0.000 2.081 50 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 50 R C 2.499 178.760 176.300 -0.064 0.000 1.131 50 R CA 1.457 57.514 56.100 -0.072 0.000 0.960 50 R CB -0.520 29.732 30.300 -0.079 0.000 0.856 50 R HN 0.348 nan 8.270 nan 0.000 0.436 51 A N 1.539 124.319 122.820 -0.066 0.000 1.883 51 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 51 A C 2.188 179.736 177.584 -0.060 0.000 1.186 51 A CA 1.421 53.423 52.037 -0.060 0.000 0.624 51 A CB -0.576 18.388 19.000 -0.060 0.000 0.822 51 A HN 0.192 nan 8.150 nan 0.000 0.444 52 I N -0.299 120.229 120.570 -0.070 0.000 2.179 52 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 52 I C 2.955 179.038 176.117 -0.057 0.000 1.088 52 I CA 1.142 62.398 61.300 -0.073 0.000 1.357 52 I CB -0.377 37.569 38.000 -0.088 0.000 1.051 52 I HN 0.353 nan 8.210 nan 0.000 0.409 53 A N 0.628 123.416 122.820 -0.053 0.000 1.933 53 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 53 A C 2.324 179.882 177.584 -0.044 0.000 1.175 53 A CA 1.676 53.684 52.037 -0.048 0.000 0.628 53 A CB -0.660 18.309 19.000 -0.052 0.000 0.814 53 A HN 0.435 nan 8.150 nan 0.000 0.444 54 A N -1.268 121.525 122.820 -0.045 0.000 2.259 54 A HA 0.257 4.577 4.320 -0.001 0.000 0.208 54 A C 0.926 178.489 177.584 -0.035 0.000 1.201 54 A CA 0.735 52.749 52.037 -0.039 0.000 0.824 54 A CB -0.559 18.416 19.000 -0.040 0.000 0.838 54 A HN 0.670 nan 8.150 nan 0.000 0.485 55 N N -0.445 118.233 118.700 -0.037 0.000 2.776 55 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 55 N C 0.352 175.844 175.510 -0.031 0.000 1.111 55 N CA 1.397 54.427 53.050 -0.032 0.000 0.711 55 N CB -1.540 36.932 38.487 -0.025 0.000 1.065 55 N HN 0.732 nan 8.380 nan 0.000 0.556 56 E N -1.513 118.666 120.200 -0.036 0.000 2.460 56 E HA 0.388 4.738 4.350 -0.001 0.000 0.200 56 E C 0.517 177.096 176.600 -0.035 0.000 1.011 56 E CA 0.717 57.097 56.400 -0.032 0.000 0.912 56 E CB 0.543 30.222 29.700 -0.034 0.000 0.953 56 E HN 0.488 nan 8.360 nan 0.000 0.494 57 A N 0.416 123.207 122.820 -0.048 0.000 2.588 57 A HA 0.411 4.731 4.320 -0.001 0.000 0.290 57 A C -0.973 176.562 177.584 -0.082 0.000 1.136 57 A CA -0.666 51.333 52.037 -0.062 0.000 0.681 57 A CB 1.152 20.103 19.000 -0.082 0.000 1.282 57 A HN -0.059 nan 8.150 nan 0.000 0.421 58 D N -0.761 119.568 120.400 -0.118 0.000 2.448 58 D HA 0.444 5.083 4.640 -0.001 0.000 0.256 58 D C 0.293 176.456 176.300 -0.229 0.000 1.108 58 D CA 1.244 55.169 54.000 -0.125 0.000 0.848 58 D CB 1.308 42.069 40.800 -0.065 0.000 1.281 58 D HN 0.892 nan 8.370 nan 0.000 0.509 59 A N 0.590 123.149 122.820 -0.434 0.000 2.594 59 A HA 0.653 4.972 4.320 -0.001 0.000 0.295 59 A C -1.638 175.315 177.584 -1.052 0.000 1.071 59 A CA -0.648 50.948 52.037 -0.734 0.000 0.685 59 A CB 2.392 20.770 19.000 -1.037 0.000 1.285 59 A HN -0.044 nan 8.150 nan 0.000 0.405 60 V N 0.679 120.176 119.914 -0.695 0.000 3.023 60 V HA 0.664 4.784 4.120 -0.001 0.000 0.294 60 V C -0.811 175.269 176.094 -0.022 0.000 1.324 60 V CA -0.185 61.897 62.300 -0.363 0.000 0.979 60 V CB 2.458 34.188 31.823 -0.156 0.000 1.093 60 V HN 1.167 nan 8.190 nan 0.000 0.434 61 T N 7.201 121.884 114.554 0.215 0.000 2.845 61 T HA 0.742 5.091 4.350 -0.001 0.000 0.288 61 T C -0.491 174.326 174.700 0.195 0.000 0.980 61 T CA -0.170 62.112 62.100 0.303 0.000 1.071 61 T CB 0.846 69.972 68.868 0.430 0.000 0.941 61 T HN 0.545 nan 8.240 nan 0.000 0.487 62 L N 1.854 123.160 121.223 0.139 0.000 2.371 62 L HA 0.494 4.833 4.340 -0.001 0.000 0.262 62 L C -0.133 176.593 176.870 -0.240 0.000 1.006 62 L CA -1.296 53.538 54.840 -0.008 0.000 0.818 62 L CB 2.177 44.250 42.059 0.024 0.000 1.354 62 L HN 0.573 nan 8.230 nan 0.000 0.415 63 D N 0.766 120.829 120.400 -0.562 0.000 2.399 63 D HA 0.244 4.883 4.640 -0.001 0.000 0.241 63 D C 1.036 177.280 176.300 -0.094 0.000 1.133 63 D CA 0.486 53.970 54.000 -0.861 0.000 0.890 63 D CB 1.735 42.255 40.800 -0.466 0.000 1.201 63 D HN 0.619 nan 8.370 nan 0.000 0.432 64 A N 2.982 125.928 122.820 0.209 0.000 1.948 64 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 64 A C 2.102 179.847 177.584 0.269 0.000 1.177 64 A CA 2.011 54.251 52.037 0.338 0.000 0.636 64 A CB -1.320 17.971 19.000 0.486 0.000 0.815 64 A HN 0.724 nan 8.150 nan 0.000 0.449 65 G N -0.469 108.472 108.800 0.234 0.000 2.432 65 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.219 65 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.219 65 G C 1.408 176.345 174.900 0.061 0.000 1.135 65 G CA 0.932 46.096 45.100 0.107 0.000 0.767 65 G HN 0.474 nan 8.290 nan 0.000 0.550 66 L N 0.550 121.789 121.223 0.027 0.000 2.478 66 L HA 0.055 4.395 4.340 -0.001 0.000 0.223 66 L C 2.533 179.472 176.870 0.116 0.000 1.140 66 L CA -0.157 54.695 54.840 0.020 0.000 0.842 66 L CB 0.024 41.989 42.059 -0.156 0.000 0.953 66 L HN 0.052 nan 8.230 nan 0.000 0.452 67 V N -0.950 119.039 119.914 0.125 0.000 2.970 67 V HA -0.272 3.848 4.120 -0.001 0.000 0.260 67 V C 2.084 178.282 176.094 0.173 0.000 1.100 67 V CA 1.279 63.659 62.300 0.134 0.000 1.122 67 V CB -0.580 31.322 31.823 0.130 0.000 0.721 67 V HN 0.452 nan 8.190 nan 0.000 0.483 68 Y N 1.314 121.643 120.300 0.047 0.000 2.200 68 Y HA -0.190 4.360 4.550 -0.001 0.000 0.290 68 Y C 2.280 178.251 175.900 0.118 0.000 1.137 68 Y CA 1.912 60.044 58.100 0.053 0.000 1.163 68 Y CB -0.038 38.395 38.460 -0.047 0.000 0.988 68 Y HN 0.305 nan 8.280 nan 0.000 0.518 69 D N 0.161 120.685 120.400 0.206 0.000 2.117 69 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 69 D C 2.275 178.609 176.300 0.057 0.000 0.982 69 D CA 1.436 55.509 54.000 0.122 0.000 0.828 69 D CB -0.594 40.330 40.800 0.207 0.000 0.967 69 D HN 0.458 nan 8.370 nan 0.000 0.464 70 A N 0.095 122.973 122.820 0.096 0.000 2.019 70 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 70 A C 2.111 179.723 177.584 0.047 0.000 1.164 70 A CA 1.118 53.194 52.037 0.064 0.000 0.644 70 A CB -0.836 18.213 19.000 0.081 0.000 0.805 70 A HN 0.355 nan 8.150 nan 0.000 0.449 71 Y N 0.513 120.769 120.300 -0.072 0.000 2.220 71 Y HA 0.156 4.706 4.550 -0.001 0.000 0.291 71 Y C 0.745 176.570 175.900 -0.126 0.000 1.129 71 Y CA 0.156 58.198 58.100 -0.095 0.000 1.161 71 Y CB -0.336 38.058 38.460 -0.110 0.000 0.997 71 Y HN 0.174 nan 8.280 nan 0.000 0.522 72 L N 1.332 122.354 121.223 -0.336 0.000 2.499 72 L HA 0.123 4.462 4.340 -0.001 0.000 0.281 72 L C 0.789 177.469 176.870 -0.316 0.000 1.234 72 L CA 0.017 54.612 54.840 -0.409 0.000 0.839 72 L CB -0.160 41.740 42.059 -0.265 0.000 1.104 72 L HN 0.236 nan 8.230 nan 0.000 0.500 73 A N 3.594 126.244 122.820 -0.285 0.000 2.351 73 A HA 0.381 4.700 4.320 -0.001 0.000 0.257 73 A C -1.122 176.384 177.584 -0.131 0.000 1.087 73 A CA -0.978 50.944 52.037 -0.191 0.000 0.798 73 A CB -0.143 18.760 19.000 -0.161 0.000 1.033 73 A HN 0.743 nan 8.150 nan 0.000 0.488 74 P HA -0.014 nan 4.420 nan 0.000 0.249 74 P C 0.219 177.464 177.300 -0.092 0.000 1.229 74 P CA 0.264 63.310 63.100 -0.090 0.000 0.788 74 P CB 0.224 31.884 31.700 -0.067 0.000 1.072 75 N N 1.345 119.985 118.700 -0.100 0.000 2.062 75 N HA -0.117 4.623 4.740 -0.001 0.000 0.191 75 N C 0.920 176.375 175.510 -0.091 0.000 1.042 75 N CA 0.694 53.694 53.050 -0.084 0.000 0.845 75 N CB -1.123 37.322 38.487 -0.069 0.000 1.024 75 N HN 0.168 nan 8.380 nan 0.000 0.424 76 N N 0.389 119.004 118.700 -0.143 0.000 2.725 76 N HA -0.176 4.564 4.740 -0.001 0.000 0.251 76 N C -1.010 174.472 175.510 -0.046 0.000 1.031 76 N CA 0.271 53.233 53.050 -0.146 0.000 0.720 76 N CB -1.023 37.386 38.487 -0.130 0.000 0.930 76 N HN 0.250 nan 8.380 nan 0.000 0.543 77 L N 0.446 121.666 121.223 -0.004 0.000 2.416 77 L HA 0.429 4.768 4.340 -0.001 0.000 0.262 77 L C 0.662 177.580 176.870 0.080 0.000 1.093 77 L CA -0.437 54.418 54.840 0.025 0.000 0.801 77 L CB 1.287 43.354 42.059 0.014 0.000 1.191 77 L HN 0.168 nan 8.230 nan 0.000 0.459 78 K N 0.962 121.392 120.400 0.050 0.000 2.469 78 K HA 0.604 4.924 4.320 -0.001 0.000 0.254 78 K C -2.932 173.665 176.600 -0.005 0.000 0.939 78 K CA -1.867 54.449 56.287 0.048 0.000 0.812 78 K CB 2.162 34.696 32.500 0.058 0.000 1.301 78 K HN 0.128 nan 8.250 nan 0.000 0.433 79 P HA -0.016 nan 4.420 nan 0.000 0.280 79 P C 0.388 177.651 177.300 -0.063 0.000 1.244 79 P CA -0.550 62.467 63.100 -0.139 0.000 0.784 79 P CB 1.482 32.916 31.700 -0.444 0.000 0.913 80 V N 1.626 121.541 119.914 0.002 0.000 3.219 80 V HA 0.252 4.371 4.120 -0.001 0.000 0.240 80 V C 0.382 176.539 176.094 0.105 0.000 1.222 80 V CA 0.440 62.772 62.300 0.053 0.000 1.181 80 V CB 0.357 32.227 31.823 0.078 0.000 0.941 80 V HN 0.185 nan 8.190 nan 0.000 0.471 81 V N 1.515 121.528 119.914 0.166 0.000 2.577 81 V HA 0.906 5.026 4.120 -0.001 0.000 0.303 81 V C 0.007 176.288 176.094 0.310 0.000 1.042 81 V CA -0.131 62.334 62.300 0.274 0.000 0.872 81 V CB 1.205 33.248 31.823 0.367 0.000 0.998 81 V HN 0.638 nan 8.190 nan 0.000 0.423 82 A N 3.544 126.570 122.820 0.344 0.000 2.320 82 A HA 0.794 5.113 4.320 -0.001 0.000 0.334 82 A C -0.220 177.607 177.584 0.405 0.000 1.147 82 A CA -0.616 51.644 52.037 0.371 0.000 0.820 82 A CB 0.814 20.043 19.000 0.382 0.000 1.218 82 A HN 0.832 nan 8.150 nan 0.000 0.482 83 E N 0.151 120.538 120.200 0.311 0.000 2.313 83 E HA 0.469 4.819 4.350 -0.001 0.000 0.272 83 E C -1.137 175.268 176.600 -0.324 0.000 1.038 83 E CA -0.091 56.310 56.400 0.001 0.000 0.863 83 E CB 1.128 30.816 29.700 -0.021 0.000 1.060 83 E HN 0.525 nan 8.360 nan 0.000 0.402 84 F N 0.870 120.470 119.950 -0.583 0.000 2.532 84 F HA 0.560 5.086 4.527 -0.001 0.000 0.321 84 F C -1.428 173.887 175.800 -0.809 0.000 1.089 84 F CA -1.073 56.540 58.000 -0.645 0.000 0.926 84 F CB 0.502 39.340 39.000 -0.269 0.000 1.168 84 F HN 0.269 nan 8.300 nan 0.000 0.459 85 Y N 1.441 121.806 120.300 0.107 0.000 2.654 85 Y HA 0.803 5.353 4.550 -0.001 0.000 0.327 85 Y C 1.119 176.963 175.900 -0.094 0.000 1.122 85 Y CA -0.572 57.499 58.100 -0.048 0.000 1.227 85 Y CB 1.086 39.454 38.460 -0.152 0.000 1.370 85 Y HN 1.063 nan 8.280 nan 0.000 0.528 86 G N 0.548 109.252 108.800 -0.160 0.000 3.675 86 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.275 86 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.275 86 G C -0.026 174.415 174.900 -0.764 0.000 1.648 86 G CA 0.293 45.193 45.100 -0.335 0.000 1.093 86 G HN 1.494 nan 8.290 nan 0.000 0.617 87 S N -0.890 114.581 115.700 -0.381 0.000 2.672 87 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 87 S C 0.588 175.188 174.600 0.001 0.000 1.171 87 S CA 0.420 58.473 58.200 -0.245 0.000 0.817 87 S CB 1.732 64.836 63.200 -0.159 0.000 1.150 87 S HN 0.641 nan 8.310 nan 0.000 0.478 88 K N 0.825 121.268 120.400 0.071 0.000 2.167 88 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 88 K C 1.462 177.985 176.600 -0.129 0.000 1.052 88 K CA 1.407 57.691 56.287 -0.006 0.000 0.956 88 K CB -0.523 32.033 32.500 0.094 0.000 0.735 88 K HN 0.709 nan 8.250 nan 0.000 0.451 89 E N 0.869 121.021 120.200 -0.080 0.000 2.208 89 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 89 E C 0.023 176.561 176.600 -0.103 0.000 0.988 89 E CA 0.845 57.198 56.400 -0.078 0.000 0.828 89 E CB 0.080 29.752 29.700 -0.047 0.000 0.763 89 E HN 0.159 nan 8.360 nan 0.000 0.478 90 D N -0.211 120.115 120.400 -0.124 0.000 2.364 90 D HA 0.202 4.841 4.640 -0.001 0.000 0.251 90 D C -2.837 173.365 176.300 -0.164 0.000 1.282 90 D CA -2.437 51.494 54.000 -0.116 0.000 0.927 90 D CB 0.900 41.662 40.800 -0.064 0.000 1.267 90 D HN -0.236 nan 8.370 nan 0.000 0.531 91 P HA 0.222 nan 4.420 nan 0.000 0.282 91 P C -0.900 176.307 177.300 -0.154 0.000 1.274 91 P CA -0.201 62.662 63.100 -0.395 0.000 0.770 91 P CB 0.751 32.008 31.700 -0.738 0.000 0.867 92 Q N 1.386 121.133 119.800 -0.089 0.000 2.314 92 Q HA 0.341 4.680 4.340 -0.001 0.000 0.259 92 Q C 0.188 176.132 176.000 -0.094 0.000 0.951 92 Q CA -0.326 55.379 55.803 -0.162 0.000 0.909 92 Q CB 0.943 29.392 28.738 -0.482 0.000 1.236 92 Q HN 0.409 nan 8.270 nan 0.000 0.444 93 T N -0.177 114.422 114.554 0.075 0.000 3.242 93 T HA 0.487 4.837 4.350 -0.001 0.000 0.253 93 T C -0.338 174.532 174.700 0.283 0.000 0.946 93 T CA -0.437 61.755 62.100 0.153 0.000 0.944 93 T CB -0.762 68.202 68.868 0.160 0.000 1.122 93 T HN 0.466 nan 8.240 nan 0.000 0.546 94 F N -1.259 118.811 119.950 0.200 0.000 2.807 94 F HA 0.743 5.270 4.527 -0.001 0.000 0.316 94 F C -1.823 174.040 175.800 0.106 0.000 1.162 94 F CA -2.162 55.865 58.000 0.045 0.000 0.910 94 F CB 0.811 39.704 39.000 -0.178 0.000 1.314 94 F HN 0.143 nan 8.300 nan 0.000 0.454 95 Y N -1.296 118.942 120.300 -0.104 0.000 2.689 95 Y HA 0.794 5.343 4.550 -0.001 0.000 0.333 95 Y C -2.283 173.463 175.900 -0.257 0.000 1.190 95 Y CA -2.308 55.629 58.100 -0.271 0.000 1.063 95 Y CB 0.921 39.211 38.460 -0.284 0.000 1.294 95 Y HN 0.631 nan 8.280 nan 0.000 0.466 96 Y N 1.123 121.579 120.300 0.259 0.000 2.360 96 Y HA 0.739 5.288 4.550 -0.001 0.000 0.337 96 Y C 0.209 176.259 175.900 0.250 0.000 1.039 96 Y CA -0.875 57.262 58.100 0.062 0.000 1.109 96 Y CB 1.895 40.239 38.460 -0.192 0.000 1.201 96 Y HN 0.881 nan 8.280 nan 0.000 0.458 97 A N 3.158 126.180 122.820 0.337 0.000 2.301 97 A HA 0.755 5.075 4.320 -0.001 0.000 0.298 97 A C -0.514 177.286 177.584 0.359 0.000 1.185 97 A CA -0.443 51.799 52.037 0.341 0.000 0.830 97 A CB 0.083 19.231 19.000 0.248 0.000 1.112 97 A HN 0.759 nan 8.150 nan 0.000 0.508 98 V N -1.318 118.796 119.914 0.333 0.000 3.130 98 V HA 0.940 5.060 4.120 -0.001 0.000 0.310 98 V C -0.105 176.150 176.094 0.268 0.000 1.158 98 V CA -0.563 61.915 62.300 0.296 0.000 1.029 98 V CB 1.545 33.523 31.823 0.258 0.000 1.057 98 V HN 1.651 nan 8.190 nan 0.000 0.436 99 A N 1.938 124.885 122.820 0.211 0.000 2.267 99 A HA 0.803 5.123 4.320 -0.001 0.000 0.315 99 A C -0.553 177.048 177.584 0.028 0.000 1.297 99 A CA -0.571 51.525 52.037 0.098 0.000 0.865 99 A CB 0.772 19.872 19.000 0.167 0.000 1.165 99 A HN 1.277 nan 8.150 nan 0.000 0.513 100 V N 3.976 123.875 119.914 -0.024 0.000 2.394 100 V HA 0.573 4.692 4.120 -0.001 0.000 0.282 100 V C 0.297 176.398 176.094 0.011 0.000 1.031 100 V CA -0.363 61.953 62.300 0.027 0.000 0.881 100 V CB 0.998 32.870 31.823 0.080 0.000 0.982 100 V HN 0.914 nan 8.190 nan 0.000 0.451 101 V N 1.977 121.921 119.914 0.050 0.000 3.074 101 V HA 0.675 4.794 4.120 -0.001 0.000 0.314 101 V C -0.395 175.751 176.094 0.087 0.000 1.117 101 V CA -1.312 61.007 62.300 0.032 0.000 1.014 101 V CB 1.918 33.639 31.823 -0.171 0.000 1.057 101 V HN 0.708 nan 8.190 nan 0.000 0.438 102 K N 1.097 121.494 120.400 -0.004 0.000 2.154 102 K HA 0.346 4.666 4.320 -0.001 0.000 0.264 102 K C -0.085 176.401 176.600 -0.190 0.000 1.008 102 K CA -0.496 55.677 56.287 -0.190 0.000 0.937 102 K CB 0.977 33.335 32.500 -0.237 0.000 1.002 102 K HN 0.797 nan 8.250 nan 0.000 0.469 103 K N 1.932 122.189 120.400 -0.239 0.000 2.401 103 K HA -0.095 4.224 4.320 -0.001 0.000 0.278 103 K C -0.729 175.787 176.600 -0.140 0.000 1.018 103 K CA 0.417 56.608 56.287 -0.160 0.000 0.981 103 K CB 0.352 32.768 32.500 -0.140 0.000 0.933 103 K HN 0.572 nan 8.250 nan 0.000 0.477 104 D N 1.541 121.871 120.400 -0.115 0.000 3.068 104 D HA -0.147 4.492 4.640 -0.001 0.000 0.218 104 D C 0.447 176.702 176.300 -0.075 0.000 1.145 104 D CA 1.549 55.497 54.000 -0.088 0.000 0.896 104 D CB -1.506 39.250 40.800 -0.072 0.000 1.105 104 D HN 0.615 nan 8.370 nan 0.000 0.423 105 S N -1.778 113.861 115.700 -0.101 0.000 2.528 105 S HA 0.351 4.821 4.470 -0.001 0.000 0.219 105 S C 1.978 176.585 174.600 0.012 0.000 0.985 105 S CA 1.195 59.379 58.200 -0.027 0.000 0.914 105 S CB 0.935 64.140 63.200 0.009 0.000 0.776 105 S HN 0.923 nan 8.310 nan 0.000 0.526 106 G N 1.849 110.600 108.800 -0.082 0.000 2.640 106 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.226 106 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.226 106 G C 0.081 174.973 174.900 -0.014 0.000 1.222 106 G CA 0.160 45.244 45.100 -0.027 0.000 0.729 106 G HN 0.951 nan 8.290 nan 0.000 0.516 107 F N 2.089 122.041 119.950 0.002 0.000 2.450 107 F HA 0.813 5.339 4.527 -0.001 0.000 0.339 107 F C 0.412 176.227 175.800 0.026 0.000 1.146 107 F CA -0.843 57.166 58.000 0.016 0.000 1.267 107 F CB 0.549 39.563 39.000 0.024 0.000 1.178 107 F HN 0.253 nan 8.300 nan 0.000 0.585 108 Q N 2.091 122.007 119.800 0.192 0.000 2.576 108 Q HA 0.295 4.635 4.340 -0.001 0.000 0.249 108 Q C 1.028 177.190 176.000 0.269 0.000 1.041 108 Q CA -0.932 54.937 55.803 0.110 0.000 0.928 108 Q CB 1.234 30.016 28.738 0.073 0.000 1.302 108 Q HN 0.969 nan 8.270 nan 0.000 0.504 109 M N 1.882 121.597 119.600 0.192 0.000 2.144 109 M HA -0.233 4.247 4.480 -0.001 0.000 0.260 109 M C 1.067 177.505 176.300 0.231 0.000 1.067 109 M CA 2.141 57.579 55.300 0.230 0.000 1.095 109 M CB -0.487 32.207 32.600 0.157 0.000 1.365 109 M HN 0.667 nan 8.290 nan 0.000 0.406 110 N N -0.900 117.906 118.700 0.175 0.000 2.515 110 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 110 N C 0.315 175.919 175.510 0.156 0.000 1.109 110 N CA 0.675 53.816 53.050 0.151 0.000 0.903 110 N CB -0.547 38.000 38.487 0.100 0.000 0.969 110 N HN 0.544 nan 8.380 nan 0.000 0.450 111 Q N -0.093 119.820 119.800 0.188 0.000 2.302 111 Q HA 0.368 4.708 4.340 -0.001 0.000 0.332 111 Q C 0.675 176.710 176.000 0.059 0.000 0.913 111 Q CA -0.173 55.705 55.803 0.125 0.000 1.098 111 Q CB 0.415 29.248 28.738 0.158 0.000 1.236 111 Q HN 0.299 nan 8.270 nan 0.000 0.436 112 L N -0.335 120.960 121.223 0.121 0.000 2.341 112 L HA 0.071 4.411 4.340 -0.001 0.000 0.214 112 L C 1.248 177.989 176.870 -0.214 0.000 1.115 112 L CA 0.303 55.202 54.840 0.098 0.000 0.820 112 L CB 0.053 42.389 42.059 0.462 0.000 0.944 112 L HN 0.298 nan 8.230 nan 0.000 0.452 113 R N 0.280 120.440 120.500 -0.567 0.000 2.623 113 R HA 0.134 4.473 4.340 -0.001 0.000 0.271 113 R C 1.064 177.032 176.300 -0.553 0.000 1.043 113 R CA 1.036 56.426 56.100 -1.183 0.000 1.083 113 R CB 0.315 30.047 30.300 -0.948 0.000 0.974 113 R HN 0.284 nan 8.270 nan 0.000 0.436 114 G N 2.558 111.072 108.800 -0.477 0.000 2.199 114 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 114 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 114 G C -0.116 174.724 174.900 -0.100 0.000 0.982 114 G CA 0.185 45.158 45.100 -0.211 0.000 0.632 114 G HN 0.507 nan 8.290 nan 0.000 0.529 115 K N 0.466 120.831 120.400 -0.057 0.000 2.117 115 K HA 0.544 4.864 4.320 -0.001 0.000 0.240 115 K C 0.445 177.103 176.600 0.097 0.000 1.031 115 K CA -0.201 56.060 56.287 -0.042 0.000 0.909 115 K CB 0.569 32.961 32.500 -0.180 0.000 1.097 115 K HN 0.297 nan 8.250 nan 0.000 0.492 116 K N 0.919 121.289 120.400 -0.051 0.000 2.235 116 K HA 0.247 4.566 4.320 -0.001 0.000 0.266 116 K C -0.364 176.086 176.600 -0.250 0.000 0.980 116 K CA -0.418 55.821 56.287 -0.080 0.000 0.849 116 K CB 1.518 33.980 32.500 -0.063 0.000 1.098 116 K HN 0.690 nan 8.250 nan 0.000 0.445 117 S N 0.589 116.050 115.700 -0.400 0.000 2.578 117 S HA 0.549 5.018 4.470 -0.001 0.000 0.301 117 S C -0.426 173.947 174.600 -0.378 0.000 1.091 117 S CA -0.836 57.027 58.200 -0.562 0.000 1.032 117 S CB 1.126 63.706 63.200 -1.034 0.000 1.064 117 S HN 0.589 nan 8.310 nan 0.000 0.508 118 c N 3.242 121.575 118.600 -0.444 0.000 2.322 118 c HA 0.622 5.192 4.570 -0.001 0.000 0.324 118 c C -0.263 173.675 174.090 -0.254 0.000 1.249 118 c CA -0.631 55.532 56.329 -0.276 0.000 1.453 118 c CB -0.644 41.701 42.510 -0.276 0.000 2.145 118 c HN 0.876 nan 8.230 nan 0.000 0.466 119 H N 1.226 120.369 119.070 0.123 0.000 2.529 119 H HA 0.276 4.832 4.556 -0.001 0.000 0.348 119 H C 1.082 176.450 175.328 0.066 0.000 1.152 119 H CA 0.010 56.176 56.048 0.196 0.000 1.202 119 H CB 1.953 31.889 29.762 0.290 0.000 1.562 119 H HN 0.705 nan 8.280 nan 0.000 0.515 120 T N 0.175 114.803 114.554 0.123 0.000 2.746 120 T HA 0.080 4.429 4.350 -0.001 0.000 0.267 120 T C 1.008 175.545 174.700 -0.271 0.000 1.039 120 T CA 0.819 62.827 62.100 -0.154 0.000 1.142 120 T CB 0.072 68.754 68.868 -0.311 0.000 0.866 120 T HN 0.753 nan 8.240 nan 0.000 0.444 121 G N -0.099 108.636 108.800 -0.108 0.000 2.489 121 G HA2 0.461 4.420 3.960 -0.001 0.000 0.291 121 G HA3 0.461 4.420 3.960 -0.001 0.000 0.291 121 G C -1.784 173.031 174.900 -0.142 0.000 1.487 121 G CA -0.927 44.096 45.100 -0.129 0.000 0.795 121 G HN 0.367 nan 8.290 nan 0.000 0.513 122 L N 1.276 122.328 121.223 -0.285 0.000 2.410 122 L HA 0.442 4.781 4.340 -0.001 0.000 0.273 122 L C 1.538 178.102 176.870 -0.511 0.000 1.152 122 L CA 2.047 56.467 54.840 -0.701 0.000 0.855 122 L CB 0.637 42.321 42.059 -0.626 0.000 1.129 122 L HN 1.928 nan 8.230 nan 0.000 0.463 123 G N 4.394 112.840 108.800 -0.590 0.000 2.176 123 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 123 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 123 G C 0.528 175.412 174.900 -0.026 0.000 0.979 123 G CA 0.082 45.071 45.100 -0.184 0.000 0.641 123 G HN 0.622 nan 8.290 nan 0.000 0.530 124 R N 0.648 121.151 120.500 0.005 0.000 2.531 124 R HA 0.599 4.939 4.340 -0.001 0.000 0.273 124 R C 1.634 178.052 176.300 0.198 0.000 1.070 124 R CA 0.064 56.193 56.100 0.048 0.000 1.112 124 R CB 0.749 31.020 30.300 -0.048 0.000 1.049 124 R HN 0.162 nan 8.270 nan 0.000 0.508 125 S N 1.509 117.363 115.700 0.256 0.000 2.398 125 S HA -0.274 4.196 4.470 -0.001 0.000 0.220 125 S C 1.934 176.686 174.600 0.253 0.000 1.038 125 S CA 1.823 60.203 58.200 0.301 0.000 1.080 125 S CB -0.342 63.035 63.200 0.295 0.000 1.039 125 S HN 0.789 nan 8.310 nan 0.000 0.419 126 A N 1.093 124.110 122.820 0.327 0.000 1.897 126 A HA 0.165 4.485 4.320 -0.001 0.000 0.215 126 A C 2.282 180.048 177.584 0.304 0.000 1.181 126 A CA 1.599 53.839 52.037 0.339 0.000 0.620 126 A CB -1.230 18.080 19.000 0.516 0.000 0.821 126 A HN 0.550 nan 8.150 nan 0.000 0.443 127 G N -3.053 105.915 108.800 0.279 0.000 2.572 127 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.216 127 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.216 127 G C 1.159 176.311 174.900 0.421 0.000 1.133 127 G CA 0.956 46.257 45.100 0.335 0.000 0.791 127 G HN 0.643 nan 8.290 nan 0.000 0.538 128 W N -0.581 120.745 121.300 0.044 0.000 5.217 128 W HA 0.067 4.727 4.660 -0.001 0.000 0.176 128 W C 1.299 177.761 176.519 -0.095 0.000 1.081 128 W CA 0.159 57.464 57.345 -0.068 0.000 1.972 128 W CB -0.293 29.100 29.460 -0.113 0.000 0.649 128 W HN 0.043 nan 8.180 nan 0.000 1.057 129 N N 1.816 120.600 118.700 0.138 0.000 2.043 129 N HA -0.176 4.563 4.740 -0.001 0.000 0.193 129 N C 1.606 177.090 175.510 -0.042 0.000 1.037 129 N CA 2.406 55.488 53.050 0.053 0.000 0.851 129 N CB -0.784 37.843 38.487 0.232 0.000 1.027 129 N HN 0.082 nan 8.380 nan 0.000 0.422 130 I N 1.754 122.332 120.570 0.013 0.000 2.090 130 I HA -0.147 4.022 4.170 -0.001 0.000 0.236 130 I C -0.565 175.490 176.117 -0.104 0.000 1.064 130 I CA 1.400 62.691 61.300 -0.014 0.000 1.324 130 I CB -2.523 35.502 38.000 0.042 0.000 1.044 130 I HN 0.107 nan 8.210 nan 0.000 0.399 131 P HA -0.147 nan 4.420 nan 0.000 0.213 131 P C 1.952 179.013 177.300 -0.399 0.000 1.170 131 P CA 1.650 64.528 63.100 -0.370 0.000 0.898 131 P CB -0.109 30.989 31.700 -1.002 0.000 0.787 132 I N 0.051 120.278 120.570 -0.571 0.000 2.361 132 I HA -0.106 4.063 4.170 -0.001 0.000 0.251 132 I C 2.731 178.604 176.117 -0.406 0.000 1.133 132 I CA 1.581 62.513 61.300 -0.613 0.000 1.413 132 I CB -2.367 34.970 38.000 -1.105 0.000 1.073 132 I HN 0.034 nan 8.210 nan 0.000 0.424 133 G N 1.149 109.747 108.800 -0.337 0.000 2.440 133 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 133 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 133 G C 1.802 176.733 174.900 0.051 0.000 1.154 133 G CA 0.323 45.315 45.100 -0.179 0.000 0.767 133 G HN 0.348 nan 8.290 nan 0.000 0.552 134 L N 0.001 121.207 121.223 -0.029 0.000 2.275 134 L HA 0.017 4.356 4.340 -0.001 0.000 0.215 134 L C 2.375 179.228 176.870 -0.028 0.000 1.119 134 L CA 0.701 55.539 54.840 -0.003 0.000 0.790 134 L CB -0.113 41.943 42.059 -0.005 0.000 0.919 134 L HN 0.413 nan 8.230 nan 0.000 0.443 135 L N -5.091 116.082 121.223 -0.083 0.000 2.817 135 L HA 0.115 4.455 4.340 -0.001 0.000 0.248 135 L C 2.171 178.919 176.870 -0.204 0.000 1.133 135 L CA -0.073 54.655 54.840 -0.187 0.000 0.935 135 L CB -0.980 40.880 42.059 -0.331 0.000 1.266 135 L HN 0.028 nan 8.230 nan 0.000 0.535 136 Y N -0.362 119.750 120.300 -0.314 0.000 2.163 136 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 136 Y C 2.208 177.996 175.900 -0.186 0.000 1.136 136 Y CA 0.873 58.810 58.100 -0.273 0.000 1.147 136 Y CB -1.710 36.614 38.460 -0.228 0.000 0.987 136 Y HN 0.148 nan 8.280 nan 0.000 0.509 137 c N 1.109 119.198 118.600 -0.853 0.000 2.432 137 c HA -0.119 4.451 4.570 -0.001 0.000 0.280 137 c C 1.735 175.629 174.090 -0.326 0.000 1.353 137 c CA 1.092 57.001 56.329 -0.700 0.000 1.766 137 c CB -1.135 40.963 42.510 -0.685 0.000 1.924 137 c HN 0.539 nan 8.230 nan 0.000 0.509 138 D N 0.723 120.981 120.400 -0.237 0.000 2.371 138 D HA 0.086 4.725 4.640 -0.001 0.000 0.234 138 D C 0.221 176.448 176.300 -0.122 0.000 1.049 138 D CA 0.548 54.462 54.000 -0.143 0.000 0.907 138 D CB -0.214 40.524 40.800 -0.103 0.000 0.891 138 D HN 0.469 nan 8.370 nan 0.000 0.531 139 L N 1.994 123.124 121.223 -0.155 0.000 2.283 139 L HA 0.235 4.575 4.340 -0.001 0.000 0.281 139 L C -1.269 175.551 176.870 -0.083 0.000 1.033 139 L CA -1.479 53.300 54.840 -0.101 0.000 0.848 139 L CB 1.792 43.780 42.059 -0.119 0.000 1.226 139 L HN -0.195 nan 8.230 nan 0.000 0.429 140 P HA -0.158 nan 4.420 nan 0.000 0.228 140 P C 0.031 177.312 177.300 -0.031 0.000 1.151 140 P CA 0.657 63.730 63.100 -0.045 0.000 0.770 140 P CB 0.055 31.739 31.700 -0.026 0.000 0.786 141 E N 2.543 122.732 120.200 -0.020 0.000 2.166 141 E HA 0.151 4.500 4.350 -0.001 0.000 0.279 141 E C -2.092 174.504 176.600 -0.007 0.000 1.095 141 E CA -2.412 53.986 56.400 -0.003 0.000 0.888 141 E CB 0.203 29.913 29.700 0.018 0.000 1.041 141 E HN 0.243 nan 8.360 nan 0.000 0.414 142 P HA 0.109 nan 4.420 nan 0.000 0.230 142 P C -0.177 177.136 177.300 0.022 0.000 1.791 142 P CA -0.345 62.757 63.100 0.003 0.000 1.020 142 P CB -0.001 31.700 31.700 0.001 0.000 1.977 143 R N 1.247 121.764 120.500 0.028 0.000 2.552 143 R HA 0.141 4.481 4.340 -0.001 0.000 0.314 143 R C 1.009 177.337 176.300 0.047 0.000 1.041 143 R CA -0.422 55.704 56.100 0.044 0.000 1.076 143 R CB 0.211 30.541 30.300 0.051 0.000 1.290 143 R HN 0.137 nan 8.270 nan 0.000 0.563 144 K N 0.899 121.328 120.400 0.048 0.000 2.588 144 K HA -0.089 4.230 4.320 -0.001 0.000 0.196 144 K C -1.315 175.326 176.600 0.068 0.000 1.044 144 K CA 0.738 57.069 56.287 0.075 0.000 0.934 144 K CB -0.470 32.087 32.500 0.094 0.000 0.773 144 K HN 0.253 nan 8.250 nan 0.000 0.489 145 P HA -0.007 nan 4.420 nan 0.000 0.228 145 P C 0.261 177.565 177.300 0.007 0.000 1.748 145 P CA 0.013 63.141 63.100 0.047 0.000 0.909 145 P CB 0.160 31.904 31.700 0.072 0.000 1.882 146 L N 0.561 121.784 121.223 0.000 0.000 3.586 146 L HA -0.393 3.947 4.340 -0.001 0.000 0.053 146 L C 2.283 179.114 176.870 -0.066 0.000 4.224 146 L CA 2.740 57.565 54.840 -0.025 0.000 0.847 146 L CB -1.866 40.195 42.059 0.003 0.000 3.419 146 L HN 0.113 nan 8.230 nan 0.000 0.712 147 E N -0.866 119.224 120.200 -0.183 0.000 2.113 147 E HA -0.317 4.033 4.350 -0.001 0.000 0.210 147 E C 2.106 178.429 176.600 -0.463 0.000 1.040 147 E CA 2.408 58.503 56.400 -0.507 0.000 0.847 147 E CB -0.255 28.615 29.700 -1.384 0.000 0.755 147 E HN 0.560 nan 8.360 nan 0.000 0.459 148 K N -0.488 119.725 120.400 -0.312 0.000 2.097 148 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 148 K C 2.002 178.646 176.600 0.073 0.000 1.050 148 K CA 1.127 57.451 56.287 0.061 0.000 0.938 148 K CB -0.115 32.531 32.500 0.244 0.000 0.718 148 K HN 0.161 nan 8.250 nan 0.000 0.442 149 A N 0.635 123.474 122.820 0.031 0.000 1.858 149 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 149 A C 2.226 179.843 177.584 0.054 0.000 1.190 149 A CA 1.751 53.812 52.037 0.039 0.000 0.617 149 A CB -0.797 18.206 19.000 0.006 0.000 0.827 149 A HN 0.147 nan 8.150 nan 0.000 0.443 150 V N 0.094 120.024 119.914 0.027 0.000 2.287 150 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 150 V C 3.033 179.267 176.094 0.234 0.000 1.053 150 V CA 1.989 64.348 62.300 0.097 0.000 1.027 150 V CB -1.405 30.477 31.823 0.099 0.000 0.646 150 V HN 0.617 nan 8.190 nan 0.000 0.447 151 A N 0.111 123.043 122.820 0.187 0.000 2.024 151 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 151 A C 1.962 179.669 177.584 0.204 0.000 1.164 151 A CA 1.978 54.153 52.037 0.229 0.000 0.643 151 A CB -0.504 18.642 19.000 0.243 0.000 0.806 151 A HN 0.628 nan 8.150 nan 0.000 0.451 152 N N -2.241 116.557 118.700 0.164 0.000 2.299 152 N HA 0.088 4.827 4.740 -0.001 0.000 0.187 152 N C 0.993 176.555 175.510 0.087 0.000 1.099 152 N CA 0.263 53.386 53.050 0.121 0.000 0.867 152 N CB 0.061 38.611 38.487 0.104 0.000 0.974 152 N HN 0.532 nan 8.380 nan 0.000 0.477 153 F N 0.694 120.590 119.950 -0.089 0.000 2.179 153 F HA 0.227 4.754 4.527 -0.001 0.000 0.292 153 F C 0.324 175.943 175.800 -0.302 0.000 1.089 153 F CA 0.417 58.254 58.000 -0.271 0.000 1.295 153 F CB 0.067 38.776 39.000 -0.486 0.000 1.041 153 F HN -0.278 nan 8.300 nan 0.000 0.487 154 F N 0.207 120.219 119.950 0.104 0.000 2.378 154 F HA 0.255 4.782 4.527 -0.001 0.000 0.325 154 F C 1.296 177.100 175.800 0.006 0.000 1.097 154 F CA -0.855 57.156 58.000 0.018 0.000 1.079 154 F CB 0.854 39.954 39.000 0.167 0.000 1.240 154 F HN -0.144 nan 8.300 nan 0.000 0.519 155 S N 0.159 115.974 115.700 0.191 0.000 2.519 155 S HA 0.605 5.075 4.470 -0.001 0.000 0.245 155 S C 0.062 174.732 174.600 0.116 0.000 1.152 155 S CA -0.031 58.231 58.200 0.103 0.000 1.175 155 S CB -0.706 62.514 63.200 0.034 0.000 0.829 155 S HN 1.316 nan 8.310 nan 0.000 0.472 156 G N 0.208 109.112 108.800 0.173 0.000 2.931 156 G HA2 0.306 4.266 3.960 -0.001 0.000 0.675 156 G HA3 0.306 4.266 3.960 -0.001 0.000 0.675 156 G C -0.793 174.185 174.900 0.129 0.000 1.339 156 G CA -0.591 44.592 45.100 0.139 0.000 0.866 156 G HN 0.599 nan 8.290 nan 0.000 0.616 157 S N -0.984 114.805 115.700 0.149 0.000 2.705 157 S HA 0.786 5.255 4.470 -0.001 0.000 0.280 157 S C -0.882 173.812 174.600 0.157 0.000 1.174 157 S CA -0.244 58.039 58.200 0.138 0.000 0.823 157 S CB 2.025 65.380 63.200 0.258 0.000 1.162 157 S HN 1.902 nan 8.310 nan 0.000 0.487 158 c N 2.259 120.966 118.600 0.179 0.000 2.386 158 c HA 0.808 5.378 4.570 -0.001 0.000 0.318 158 c C -0.108 174.145 174.090 0.272 0.000 1.128 158 c CA -0.282 56.160 56.329 0.189 0.000 1.438 158 c CB -1.243 41.348 42.510 0.136 0.000 1.987 158 c HN 0.875 nan 8.230 nan 0.000 0.426 159 A N 7.709 130.666 122.820 0.227 0.000 2.786 159 A HA 0.641 4.960 4.320 -0.001 0.000 0.346 159 A C -2.664 174.965 177.584 0.076 0.000 1.265 159 A CA -1.189 50.940 52.037 0.152 0.000 0.858 159 A CB -0.009 19.019 19.000 0.047 0.000 1.118 159 A HN 0.705 nan 8.150 nan 0.000 0.482 160 P HA 0.157 nan 4.420 nan 0.000 0.263 160 P C 0.482 177.847 177.300 0.108 0.000 1.175 160 P CA 0.485 63.692 63.100 0.177 0.000 0.761 160 P CB 0.187 32.075 31.700 0.315 0.000 0.794 161 c N 0.680 119.354 118.600 0.123 0.000 5.102 161 c HA -0.113 4.456 4.570 -0.001 0.000 0.236 161 c C 1.223 175.322 174.090 0.015 0.000 1.316 161 c CA 0.245 56.631 56.329 0.095 0.000 1.394 161 c CB -2.614 40.002 42.510 0.176 0.000 1.902 161 c HN 0.795 nan 8.230 nan 0.000 0.644 162 A N 0.495 123.303 122.820 -0.020 0.000 2.296 162 A HA 0.499 4.819 4.320 -0.001 0.000 0.264 162 A C 0.216 177.843 177.584 0.071 0.000 1.097 162 A CA 0.498 52.516 52.037 -0.031 0.000 0.811 162 A CB 0.192 19.153 19.000 -0.064 0.000 1.072 162 A HN 0.482 nan 8.150 nan 0.000 0.495 163 D N 0.768 121.260 120.400 0.153 0.000 2.380 163 D HA 0.288 4.928 4.640 -0.001 0.000 0.230 163 D C 1.206 177.611 176.300 0.174 0.000 1.154 163 D CA 0.486 54.579 54.000 0.154 0.000 0.859 163 D CB 0.972 41.869 40.800 0.161 0.000 1.045 163 D HN 0.532 nan 8.370 nan 0.000 0.495 164 G N 2.706 111.569 108.800 0.105 0.000 2.598 164 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.215 164 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.215 164 G C 1.370 176.288 174.900 0.030 0.000 1.131 164 G CA 0.503 45.659 45.100 0.092 0.000 0.785 164 G HN 0.461 nan 8.290 nan 0.000 0.539 165 T N 1.003 115.550 114.554 -0.012 0.000 2.851 165 T HA -0.047 4.303 4.350 -0.001 0.000 0.262 165 T C 1.886 176.491 174.700 -0.157 0.000 1.043 165 T CA 1.325 63.389 62.100 -0.060 0.000 1.140 165 T CB -0.092 68.744 68.868 -0.053 0.000 0.872 165 T HN 0.290 nan 8.240 nan 0.000 0.446 166 D N 0.503 120.721 120.400 -0.303 0.000 2.216 166 D HA 0.028 4.667 4.640 -0.001 0.000 0.208 166 D C 0.035 175.808 176.300 -0.879 0.000 0.960 166 D CA 0.722 54.310 54.000 -0.687 0.000 0.861 166 D CB 0.000 40.124 40.800 -1.127 0.000 0.985 166 D HN 0.417 nan 8.370 nan 0.000 0.493 167 F N 1.335 121.312 119.950 0.045 0.000 2.471 167 F HA 0.280 4.806 4.527 -0.001 0.000 0.318 167 F C -1.639 174.202 175.800 0.068 0.000 1.308 167 F CA -2.245 55.793 58.000 0.062 0.000 1.162 167 F CB 1.202 40.247 39.000 0.076 0.000 1.383 167 F HN -0.204 nan 8.300 nan 0.000 0.552 168 P HA -0.252 nan 4.420 nan 0.000 0.217 168 P C 0.903 178.290 177.300 0.146 0.000 1.148 168 P CA 1.637 64.804 63.100 0.113 0.000 0.828 168 P CB 0.388 32.129 31.700 0.067 0.000 0.783 169 Q N -0.025 119.882 119.800 0.177 0.000 2.181 169 Q HA -0.080 4.260 4.340 -0.001 0.000 0.205 169 Q C 2.394 178.516 176.000 0.203 0.000 0.980 169 Q CA 1.152 57.063 55.803 0.181 0.000 0.862 169 Q CB -1.050 27.809 28.738 0.201 0.000 0.905 169 Q HN 0.307 nan 8.270 nan 0.000 0.429 170 L N -0.899 120.464 121.223 0.234 0.000 2.376 170 L HA -0.082 4.258 4.340 -0.001 0.000 0.219 170 L C 0.920 177.901 176.870 0.185 0.000 1.133 170 L CA 0.293 55.266 54.840 0.221 0.000 0.816 170 L CB -0.032 42.153 42.059 0.209 0.000 0.933 170 L HN 0.344 nan 8.230 nan 0.000 0.449 171 c N -1.457 117.242 118.600 0.165 0.000 3.000 171 c HA 0.090 4.659 4.570 -0.001 0.000 0.286 171 c C 2.253 176.424 174.090 0.134 0.000 1.343 171 c CA -0.648 55.768 56.329 0.144 0.000 1.742 171 c CB -0.325 42.259 42.510 0.123 0.000 2.200 171 c HN 0.494 nan 8.230 nan 0.000 0.621 172 Q N 1.048 120.927 119.800 0.132 0.000 2.030 172 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 172 Q C 1.633 177.702 176.000 0.115 0.000 0.986 172 Q CA 1.698 57.568 55.803 0.112 0.000 0.843 172 Q CB -0.017 28.784 28.738 0.105 0.000 0.904 172 Q HN 0.478 nan 8.270 nan 0.000 0.420 173 L N -0.173 121.122 121.223 0.119 0.000 2.465 173 L HA -0.025 4.315 4.340 -0.001 0.000 0.224 173 L C 0.832 177.860 176.870 0.264 0.000 1.145 173 L CA 0.601 55.520 54.840 0.132 0.000 0.834 173 L CB -0.165 41.909 42.059 0.025 0.000 0.944 173 L HN 0.521 nan 8.230 nan 0.000 0.451 174 c N -4.086 114.651 118.600 0.229 0.000 3.452 174 c HA 0.468 5.038 4.570 -0.001 0.000 0.251 174 c C -2.609 171.569 174.090 0.148 0.000 1.160 174 c CA -2.393 54.079 56.329 0.238 0.000 1.328 174 c CB -0.304 42.391 42.510 0.307 0.000 1.819 174 c HN 0.033 nan 8.230 nan 0.000 0.543 175 P HA 0.227 nan 4.420 nan 0.000 0.255 175 P C 1.326 178.668 177.300 0.070 0.000 1.151 175 P CA 2.939 66.088 63.100 0.082 0.000 0.767 175 P CB -0.031 31.707 31.700 0.063 0.000 0.736 176 G N 2.767 111.610 108.800 0.071 0.000 2.254 176 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.225 176 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.225 176 G C 0.555 175.498 174.900 0.072 0.000 1.003 176 G CA -0.222 44.913 45.100 0.058 0.000 0.622 176 G HN 0.621 nan 8.290 nan 0.000 0.507 177 c N 1.186 119.846 118.600 0.100 0.000 4.114 177 c HA 0.002 4.572 4.570 -0.001 0.000 0.300 177 c C 1.861 176.018 174.090 0.112 0.000 1.423 177 c CA 0.510 56.911 56.329 0.120 0.000 2.034 177 c CB -2.115 40.459 42.510 0.106 0.000 1.299 177 c HN 2.022 nan 8.230 nan 0.000 0.727 178 G N -0.326 108.529 108.800 0.092 0.000 2.321 178 G HA2 0.213 4.173 3.960 -0.001 0.000 0.237 178 G HA3 0.213 4.173 3.960 -0.001 0.000 0.237 178 G C 0.560 175.502 174.900 0.071 0.000 1.282 178 G CA 0.494 45.621 45.100 0.046 0.000 0.886 178 G HN 1.037 nan 8.290 nan 0.000 0.528 179 c N 3.613 122.217 118.600 0.005 0.000 2.365 179 c HA 0.670 5.239 4.570 -0.001 0.000 0.386 179 c C 1.009 174.853 174.090 -0.409 0.000 1.357 179 c CA 0.012 56.348 56.329 0.013 0.000 1.747 179 c CB -2.829 39.746 42.510 0.108 0.000 2.487 179 c HN 0.972 nan 8.230 nan 0.000 0.585 180 S N -1.269 113.921 115.700 -0.850 0.000 2.661 180 S HA 0.306 4.776 4.470 -0.001 0.000 0.268 180 S C 0.603 174.613 174.600 -0.982 0.000 1.162 180 S CA 0.383 57.933 58.200 -1.083 0.000 0.817 180 S CB 0.651 63.566 63.200 -0.475 0.000 1.141 180 S HN 0.448 nan 8.310 nan 0.000 0.477 181 T N -0.381 113.848 114.554 -0.541 0.000 3.098 181 T HA 0.056 4.405 4.350 -0.001 0.000 0.266 181 T C 1.473 176.166 174.700 -0.013 0.000 1.145 181 T CA 0.760 62.823 62.100 -0.062 0.000 1.092 181 T CB -0.624 68.386 68.868 0.236 0.000 0.908 181 T HN 0.382 nan 8.240 nan 0.000 0.526 182 L N 1.546 122.656 121.223 -0.188 0.000 2.275 182 L HA 0.213 4.552 4.340 -0.001 0.000 0.215 182 L C 1.161 178.019 176.870 -0.019 0.000 1.119 182 L CA 0.669 55.447 54.840 -0.103 0.000 0.790 182 L CB -1.086 40.879 42.059 -0.158 0.000 0.919 182 L HN 0.369 nan 8.230 nan 0.000 0.443 183 N N 0.462 119.155 118.700 -0.012 0.000 2.406 183 N HA -0.015 4.725 4.740 -0.001 0.000 0.251 183 N C 1.131 176.704 175.510 0.104 0.000 1.069 183 N CA -0.010 53.073 53.050 0.054 0.000 0.947 183 N CB 1.020 39.585 38.487 0.130 0.000 1.111 183 N HN 0.396 nan 8.380 nan 0.000 0.497 184 Q N 3.046 122.834 119.800 -0.020 0.000 2.297 184 Q HA -0.167 4.173 4.340 -0.001 0.000 0.208 184 Q C -0.049 175.986 176.000 0.058 0.000 0.981 184 Q CA 1.553 57.322 55.803 -0.057 0.000 0.876 184 Q CB -0.259 28.321 28.738 -0.263 0.000 0.921 184 Q HN 0.565 nan 8.270 nan 0.000 0.446 185 Y N -0.363 120.028 120.300 0.152 0.000 2.532 185 Y HA 0.294 4.844 4.550 -0.001 0.000 0.283 185 Y C -0.269 175.732 175.900 0.168 0.000 1.181 185 Y CA -1.917 56.263 58.100 0.134 0.000 1.256 185 Y CB -0.300 38.219 38.460 0.098 0.000 1.112 185 Y HN 0.133 nan 8.280 nan 0.000 0.521 186 F N 0.688 120.758 119.950 0.200 0.000 2.375 186 F HA 0.566 5.093 4.527 -0.001 0.000 0.333 186 F C 1.010 176.881 175.800 0.119 0.000 1.104 186 F CA 0.535 58.617 58.000 0.137 0.000 1.149 186 F CB 0.493 39.555 39.000 0.103 0.000 1.190 186 F HN 0.288 nan 8.300 nan 0.000 0.533 187 G N 4.426 112.674 108.800 -0.920 0.000 2.741 187 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.222 187 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.222 187 G C -0.056 174.709 174.900 -0.225 0.000 1.364 187 G CA 0.138 44.859 45.100 -0.631 0.000 0.866 187 G HN 0.776 nan 8.290 nan 0.000 0.555 188 Y N 0.278 120.529 120.300 -0.082 0.000 2.114 188 Y HA -0.045 4.505 4.550 -0.001 0.000 0.284 188 Y C 3.431 179.342 175.900 0.017 0.000 1.143 188 Y CA 2.391 60.467 58.100 -0.039 0.000 1.135 188 Y CB -0.641 37.760 38.460 -0.098 0.000 0.980 188 Y HN 0.409 nan 8.280 nan 0.000 0.499 189 S N -0.448 115.378 115.700 0.210 0.000 2.453 189 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 189 S C 2.280 177.014 174.600 0.223 0.000 1.005 189 S CA 0.798 59.110 58.200 0.187 0.000 0.949 189 S CB -0.671 62.609 63.200 0.133 0.000 0.774 189 S HN 0.644 nan 8.310 nan 0.000 0.510 190 G N 1.478 110.400 108.800 0.203 0.000 2.394 190 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.214 190 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.214 190 G C 1.547 176.583 174.900 0.226 0.000 1.176 190 G CA 0.724 45.980 45.100 0.260 0.000 0.786 190 G HN 0.542 nan 8.290 nan 0.000 0.533 191 A N 0.262 123.157 122.820 0.124 0.000 1.930 191 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 191 A C 2.153 179.739 177.584 0.004 0.000 1.175 191 A CA 1.497 53.554 52.037 0.034 0.000 0.627 191 A CB -0.511 18.513 19.000 0.041 0.000 0.815 191 A HN 0.397 nan 8.150 nan 0.000 0.443 192 F N 0.599 120.527 119.950 -0.036 0.000 2.186 192 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 192 F C 2.112 177.875 175.800 -0.061 0.000 1.090 192 F CA 1.996 59.944 58.000 -0.087 0.000 1.307 192 F CB -0.122 38.811 39.000 -0.112 0.000 1.019 192 F HN 0.182 nan 8.300 nan 0.000 0.489 193 K N -0.315 120.099 120.400 0.022 0.000 2.097 193 K HA -0.243 4.077 4.320 -0.001 0.000 0.206 193 K C 2.452 179.001 176.600 -0.086 0.000 1.049 193 K CA 1.450 57.753 56.287 0.027 0.000 0.933 193 K CB -0.783 31.873 32.500 0.259 0.000 0.717 193 K HN 0.493 nan 8.250 nan 0.000 0.442 194 c N 0.881 119.294 118.600 -0.313 0.000 2.413 194 c HA -0.119 4.451 4.570 -0.001 0.000 0.277 194 c C 2.505 176.325 174.090 -0.451 0.000 1.265 194 c CA 0.954 56.782 56.329 -0.835 0.000 1.752 194 c CB -0.884 41.090 42.510 -0.892 0.000 1.998 194 c HN 0.633 nan 8.230 nan 0.000 0.489 195 L N 1.254 122.249 121.223 -0.379 0.000 2.068 195 L HA 0.051 4.391 4.340 -0.001 0.000 0.204 195 L C 2.594 179.311 176.870 -0.255 0.000 1.076 195 L CA 2.171 56.830 54.840 -0.302 0.000 0.753 195 L CB -1.094 40.773 42.059 -0.320 0.000 0.910 195 L HN 0.320 nan 8.230 nan 0.000 0.439 196 K N -0.366 119.791 120.400 -0.406 0.000 2.020 196 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 196 K C 1.530 178.082 176.600 -0.079 0.000 1.050 196 K CA 2.090 58.237 56.287 -0.232 0.000 0.929 196 K CB -0.285 32.028 32.500 -0.312 0.000 0.714 196 K HN 0.359 nan 8.250 nan 0.000 0.443 197 D N -0.731 119.636 120.400 -0.056 0.000 2.384 197 D HA -0.049 4.590 4.640 -0.001 0.000 0.222 197 D C 0.932 177.226 176.300 -0.010 0.000 0.976 197 D CA 1.194 55.204 54.000 0.017 0.000 0.915 197 D CB -0.130 40.742 40.800 0.121 0.000 0.896 197 D HN 0.596 nan 8.370 nan 0.000 0.523 198 G N -0.155 108.610 108.800 -0.058 0.000 2.153 198 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.252 198 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.252 198 G C 1.180 176.045 174.900 -0.058 0.000 0.994 198 G CA 0.677 45.745 45.100 -0.054 0.000 0.698 198 G HN 0.522 nan 8.290 nan 0.000 0.521 199 A N -0.699 122.068 122.820 -0.089 0.000 2.067 199 A HA 0.596 4.915 4.320 -0.001 0.000 0.217 199 A C 1.575 179.084 177.584 -0.126 0.000 1.156 199 A CA 1.976 53.961 52.037 -0.086 0.000 0.683 199 A CB 0.082 19.023 19.000 -0.097 0.000 0.808 199 A HN 1.894 nan 8.150 nan 0.000 0.455 200 G N -1.945 106.752 108.800 -0.172 0.000 2.605 200 G HA2 0.467 4.427 3.960 -0.001 0.000 0.296 200 G HA3 0.467 4.427 3.960 -0.001 0.000 0.296 200 G C -0.641 174.177 174.900 -0.138 0.000 1.304 200 G CA -0.180 44.816 45.100 -0.174 0.000 0.941 200 G HN -0.019 nan 8.290 nan 0.000 0.475 201 D N -1.016 119.305 120.400 -0.131 0.000 2.366 201 D HA 0.091 4.731 4.640 -0.001 0.000 0.205 201 D C 0.287 176.607 176.300 0.034 0.000 1.022 201 D CA 0.692 54.668 54.000 -0.040 0.000 0.868 201 D CB 1.702 42.432 40.800 -0.116 0.000 0.953 201 D HN 0.164 nan 8.370 nan 0.000 0.514 202 V N 0.212 120.031 119.914 -0.158 0.000 2.891 202 V HA 0.615 4.735 4.120 -0.001 0.000 0.304 202 V C -1.821 173.964 176.094 -0.515 0.000 1.171 202 V CA -0.774 61.368 62.300 -0.264 0.000 0.943 202 V CB 1.954 33.606 31.823 -0.286 0.000 1.037 202 V HN 0.029 nan 8.190 nan 0.000 0.427 203 A N 6.024 128.575 122.820 -0.448 0.000 2.318 203 A HA 0.881 5.200 4.320 -0.001 0.000 0.324 203 A C -1.205 176.153 177.584 -0.377 0.000 1.170 203 A CA -0.353 51.469 52.037 -0.358 0.000 0.810 203 A CB 0.774 19.692 19.000 -0.137 0.000 1.198 203 A HN 0.776 nan 8.150 nan 0.000 0.484 204 F N 3.091 123.011 119.950 -0.051 0.000 2.313 204 F HA 0.467 4.993 4.527 -0.001 0.000 0.369 204 F C 0.715 176.592 175.800 0.128 0.000 1.109 204 F CA -0.198 57.833 58.000 0.053 0.000 1.132 204 F CB 1.199 40.232 39.000 0.055 0.000 1.291 204 F HN 0.532 nan 8.300 nan 0.000 0.496 205 V N 0.098 120.194 119.914 0.302 0.000 3.426 205 V HA 0.679 4.799 4.120 -0.001 0.000 0.305 205 V C -0.678 175.603 176.094 0.312 0.000 1.350 205 V CA -1.287 61.213 62.300 0.333 0.000 1.013 205 V CB 1.747 33.706 31.823 0.228 0.000 1.191 205 V HN 0.475 nan 8.190 nan 0.000 0.479 206 K N -0.397 120.088 120.400 0.142 0.000 2.238 206 K HA 0.485 4.804 4.320 -0.001 0.000 0.239 206 K C 1.072 177.608 176.600 -0.106 0.000 0.987 206 K CA -0.050 56.248 56.287 0.019 0.000 0.857 206 K CB 1.122 33.389 32.500 -0.389 0.000 1.154 206 K HN 0.898 nan 8.250 nan 0.000 0.439 207 H N -0.084 118.925 119.070 -0.101 0.000 2.518 207 H HA -0.085 4.471 4.556 -0.001 0.000 0.292 207 H C 0.883 176.075 175.328 -0.227 0.000 1.068 207 H CA 1.707 57.619 56.048 -0.227 0.000 1.275 207 H CB -0.012 29.407 29.762 -0.571 0.000 1.375 207 H HN 0.662 nan 8.280 nan 0.000 0.563 208 S N -0.292 114.940 115.700 -0.779 0.000 2.524 208 S HA 0.035 4.505 4.470 -0.001 0.000 0.215 208 S C 1.630 176.037 174.600 -0.323 0.000 0.986 208 S CA 0.190 58.123 58.200 -0.445 0.000 0.911 208 S CB -0.043 62.759 63.200 -0.663 0.000 0.805 208 S HN 0.310 nan 8.310 nan 0.000 0.501 209 T N 3.242 117.547 114.554 -0.415 0.000 2.635 209 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 209 T C 1.540 175.889 174.700 -0.584 0.000 1.040 209 T CA 1.805 63.653 62.100 -0.419 0.000 1.156 209 T CB -0.530 68.161 68.868 -0.294 0.000 0.863 209 T HN 0.470 nan 8.240 nan 0.000 0.430 210 I N -0.028 120.086 120.570 -0.760 0.000 2.226 210 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 210 I C 1.875 177.558 176.117 -0.724 0.000 1.100 210 I CA 1.542 62.177 61.300 -1.108 0.000 1.374 210 I CB -0.153 37.247 38.000 -1.001 0.000 1.057 210 I HN 0.152 nan 8.210 nan 0.000 0.413 211 F N 1.361 121.104 119.950 -0.344 0.000 2.161 211 F HA -0.225 4.302 4.527 -0.001 0.000 0.300 211 F C 2.435 178.098 175.800 -0.230 0.000 1.089 211 F CA 1.497 59.362 58.000 -0.226 0.000 1.282 211 F CB -0.671 38.229 39.000 -0.166 0.000 1.010 211 F HN 0.140 nan 8.300 nan 0.000 0.485 212 E N -0.533 119.594 120.200 -0.122 0.000 2.347 212 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 212 E C 1.566 178.073 176.600 -0.155 0.000 1.008 212 E CA 0.646 56.962 56.400 -0.140 0.000 0.852 212 E CB -0.112 29.477 29.700 -0.184 0.000 0.783 212 E HN 0.481 nan 8.360 nan 0.000 0.505 213 N N -0.344 118.200 118.700 -0.260 0.000 2.397 213 N HA 0.097 4.836 4.740 -0.001 0.000 0.190 213 N C -0.006 175.427 175.510 -0.128 0.000 1.099 213 N CA 0.221 53.147 53.050 -0.207 0.000 0.876 213 N CB 1.029 39.328 38.487 -0.313 0.000 1.143 213 N HN 0.043 nan 8.380 nan 0.000 0.468 214 L N 1.507 122.621 121.223 -0.182 0.000 2.301 214 L HA 0.405 4.745 4.340 -0.001 0.000 0.278 214 L C 1.184 178.038 176.870 -0.027 0.000 1.022 214 L CA -0.451 54.349 54.840 -0.066 0.000 0.854 214 L CB 1.674 43.692 42.059 -0.068 0.000 1.226 214 L HN -0.027 nan 8.230 nan 0.000 0.429 215 A N 3.949 126.772 122.820 0.005 0.000 1.851 215 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 215 A C 0.927 178.536 177.584 0.041 0.000 1.195 215 A CA 1.268 53.318 52.037 0.021 0.000 0.622 215 A CB -0.285 18.725 19.000 0.017 0.000 0.831 215 A HN 0.722 nan 8.150 nan 0.000 0.444 216 N N -0.548 118.177 118.700 0.042 0.000 2.499 216 N HA 0.159 4.899 4.740 -0.001 0.000 0.281 216 N C 0.547 176.092 175.510 0.060 0.000 1.098 216 N CA -0.084 52.995 53.050 0.048 0.000 0.979 216 N CB 1.550 40.062 38.487 0.040 0.000 1.121 216 N HN 0.425 nan 8.380 nan 0.000 0.466 217 K N 2.262 122.703 120.400 0.067 0.000 2.113 217 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 217 K C 1.744 178.383 176.600 0.065 0.000 1.047 217 K CA 1.607 57.939 56.287 0.076 0.000 0.928 217 K CB -0.132 32.413 32.500 0.074 0.000 0.716 217 K HN 0.644 nan 8.250 nan 0.000 0.446 218 A N 1.945 124.797 122.820 0.054 0.000 1.894 218 A HA -0.319 4.000 4.320 -0.001 0.000 0.220 218 A C 1.834 179.455 177.584 0.062 0.000 1.237 218 A CA 2.428 54.493 52.037 0.048 0.000 0.660 218 A CB -1.001 18.023 19.000 0.039 0.000 0.835 218 A HN 0.540 nan 8.150 nan 0.000 0.461 219 D N -1.152 119.298 120.400 0.083 0.000 2.117 219 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 219 D C 2.124 178.553 176.300 0.215 0.000 0.982 219 D CA 1.138 55.219 54.000 0.134 0.000 0.828 219 D CB -0.330 40.561 40.800 0.153 0.000 0.967 219 D HN 0.449 nan 8.370 nan 0.000 0.464 220 R N 0.923 121.518 120.500 0.158 0.000 2.200 220 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 220 R C 1.468 177.878 176.300 0.185 0.000 1.127 220 R CA 0.769 56.964 56.100 0.158 0.000 0.989 220 R CB -0.070 30.221 30.300 -0.015 0.000 0.869 220 R HN 0.248 nan 8.270 nan 0.000 0.459 221 D N 0.452 120.920 120.400 0.113 0.000 2.264 221 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 221 D C 0.808 177.118 176.300 0.018 0.000 0.966 221 D CA 0.751 54.788 54.000 0.062 0.000 0.864 221 D CB -0.145 40.676 40.800 0.034 0.000 0.933 221 D HN 0.184 nan 8.370 nan 0.000 0.499 222 N N 0.073 118.766 118.700 -0.012 0.000 2.501 222 N HA -0.046 4.694 4.740 -0.001 0.000 0.195 222 N C -0.445 174.766 175.510 -0.499 0.000 1.213 222 N CA 0.370 53.275 53.050 -0.243 0.000 0.864 222 N CB 0.064 38.354 38.487 -0.328 0.000 0.999 222 N HN 0.318 nan 8.380 nan 0.000 0.454 223 Y N -0.316 119.977 120.300 -0.012 0.000 2.581 223 Y HA 0.457 5.007 4.550 -0.001 0.000 0.345 223 Y C 0.277 176.159 175.900 -0.031 0.000 1.036 223 Y CA -0.970 57.122 58.100 -0.014 0.000 1.042 223 Y CB 1.862 40.342 38.460 0.033 0.000 1.289 223 Y HN -0.170 nan 8.280 nan 0.000 0.471 224 E N 0.753 121.034 120.200 0.135 0.000 2.460 224 E HA 0.647 4.996 4.350 -0.001 0.000 0.277 224 E C -1.797 174.831 176.600 0.047 0.000 1.010 224 E CA -1.035 55.397 56.400 0.053 0.000 0.838 224 E CB 2.780 32.472 29.700 -0.013 0.000 1.448 224 E HN 0.366 nan 8.360 nan 0.000 0.462 225 L N 1.323 122.565 121.223 0.031 0.000 2.342 225 L HA 0.511 4.851 4.340 -0.001 0.000 0.271 225 L C -0.794 176.085 176.870 0.015 0.000 1.008 225 L CA -0.912 53.954 54.840 0.043 0.000 0.818 225 L CB 1.147 43.258 42.059 0.086 0.000 1.296 225 L HN 0.258 nan 8.230 nan 0.000 0.427 226 L N 1.797 123.037 121.223 0.029 0.000 2.276 226 L HA 0.412 4.752 4.340 -0.001 0.000 0.286 226 L C -0.453 176.453 176.870 0.059 0.000 1.061 226 L CA -0.410 54.449 54.840 0.031 0.000 0.807 226 L CB 1.130 43.236 42.059 0.078 0.000 1.177 226 L HN 0.655 nan 8.230 nan 0.000 0.429 227 c N 2.688 121.307 118.600 0.032 0.000 2.349 227 c HA 0.328 4.898 4.570 -0.001 0.000 0.361 227 c C 1.889 175.996 174.090 0.030 0.000 1.189 227 c CA -0.807 55.532 56.329 0.017 0.000 2.155 227 c CB 1.276 43.776 42.510 -0.017 0.000 2.336 227 c HN 0.821 nan 8.230 nan 0.000 0.540 228 L N 1.369 122.599 121.223 0.012 0.000 2.201 228 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 228 L C 1.991 178.871 176.870 0.017 0.000 1.105 228 L CA 1.445 56.298 54.840 0.022 0.000 0.775 228 L CB -0.417 41.644 42.059 0.003 0.000 0.913 228 L HN 0.813 nan 8.230 nan 0.000 0.440 229 D N -1.762 118.638 120.400 0.001 0.000 2.336 229 D HA -0.132 4.508 4.640 -0.001 0.000 0.229 229 D C 0.111 176.417 176.300 0.010 0.000 1.061 229 D CA 0.026 54.027 54.000 0.001 0.000 0.875 229 D CB -0.360 40.434 40.800 -0.011 0.000 0.904 229 D HN 0.184 nan 8.370 nan 0.000 0.525 230 N N 0.048 118.761 118.700 0.021 0.000 2.816 230 N HA -0.119 4.621 4.740 -0.001 0.000 0.247 230 N C -0.854 174.661 175.510 0.009 0.000 1.100 230 N CA 1.217 54.284 53.050 0.028 0.000 0.687 230 N CB -1.845 36.664 38.487 0.036 0.000 1.003 230 N HN 0.647 nan 8.380 nan 0.000 0.554 231 T N -2.785 111.768 114.554 -0.002 0.000 2.906 231 T HA 0.710 5.059 4.350 -0.001 0.000 0.295 231 T C 0.250 174.936 174.700 -0.025 0.000 1.061 231 T CA -0.898 61.193 62.100 -0.016 0.000 1.000 231 T CB 2.754 71.612 68.868 -0.018 0.000 1.103 231 T HN 0.159 nan 8.240 nan 0.000 0.486 232 R N 0.580 121.057 120.500 -0.039 0.000 2.608 232 R HA 0.824 5.164 4.340 -0.001 0.000 0.255 232 R C -0.475 175.808 176.300 -0.028 0.000 1.086 232 R CA -1.061 55.012 56.100 -0.044 0.000 1.125 232 R CB 1.235 31.489 30.300 -0.078 0.000 1.193 232 R HN 0.720 nan 8.270 nan 0.000 0.553 233 K N 0.097 120.487 120.400 -0.016 0.000 2.607 233 K HA 0.341 4.660 4.320 -0.001 0.000 0.287 233 K C -2.884 173.723 176.600 0.012 0.000 0.996 233 K CA -1.748 54.535 56.287 -0.007 0.000 0.876 233 K CB 2.278 34.773 32.500 -0.009 0.000 1.496 233 K HN 0.232 nan 8.250 nan 0.000 0.415 234 P HA -0.042 nan 4.420 nan 0.000 0.271 234 P C 0.693 178.037 177.300 0.073 0.000 1.218 234 P CA -0.429 62.695 63.100 0.040 0.000 0.780 234 P CB 0.622 32.343 31.700 0.036 0.000 0.901 235 V N -0.575 119.386 119.914 0.079 0.000 2.982 235 V HA -0.226 3.894 4.120 -0.001 0.000 0.265 235 V C 0.589 176.881 176.094 0.328 0.000 1.122 235 V CA 2.009 64.366 62.300 0.095 0.000 1.143 235 V CB -1.523 30.212 31.823 -0.146 0.000 0.726 235 V HN 0.412 nan 8.190 nan 0.000 0.507 236 D N 0.440 121.020 120.400 0.300 0.000 2.354 236 D HA -0.003 4.637 4.640 -0.001 0.000 0.209 236 D C 1.511 177.766 176.300 -0.074 0.000 1.015 236 D CA 0.594 54.778 54.000 0.307 0.000 0.867 236 D CB -0.116 40.802 40.800 0.197 0.000 0.933 236 D HN 0.567 nan 8.370 nan 0.000 0.520 237 E N 0.673 120.849 120.200 -0.040 0.000 2.403 237 E HA -0.029 4.321 4.350 -0.001 0.000 0.188 237 E C 0.716 177.228 176.600 -0.147 0.000 1.056 237 E CA -0.170 56.143 56.400 -0.147 0.000 0.892 237 E CB -0.359 29.306 29.700 -0.059 0.000 1.049 237 E HN 0.611 nan 8.360 nan 0.000 0.465 238 Y N 1.925 122.258 120.300 0.055 0.000 2.298 238 Y HA -0.239 4.311 4.550 -0.001 0.000 0.287 238 Y C 1.857 177.722 175.900 -0.058 0.000 1.164 238 Y CA 1.242 59.365 58.100 0.038 0.000 1.229 238 Y CB -0.789 37.739 38.460 0.113 0.000 0.977 238 Y HN -0.022 nan 8.280 nan 0.000 0.538 239 K N -0.128 120.077 120.400 -0.326 0.000 2.097 239 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 239 K C 0.982 177.542 176.600 -0.067 0.000 1.050 239 K CA 1.664 57.804 56.287 -0.246 0.000 0.938 239 K CB -0.172 32.144 32.500 -0.307 0.000 0.718 239 K HN 0.271 nan 8.250 nan 0.000 0.442 240 D N -0.172 120.157 120.400 -0.118 0.000 2.366 240 D HA 0.010 4.649 4.640 -0.001 0.000 0.205 240 D C -0.183 176.028 176.300 -0.149 0.000 1.022 240 D CA 0.414 54.342 54.000 -0.121 0.000 0.868 240 D CB 0.462 41.202 40.800 -0.100 0.000 0.953 240 D HN 0.162 nan 8.370 nan 0.000 0.514 241 c N 3.164 121.707 118.600 -0.095 0.000 3.188 241 c HA 0.322 4.891 4.570 -0.001 0.000 0.230 241 c C -0.672 173.434 174.090 0.027 0.000 1.239 241 c CA -0.493 55.795 56.329 -0.067 0.000 1.494 241 c CB -1.287 41.220 42.510 -0.005 0.000 1.798 241 c HN 0.354 nan 8.230 nan 0.000 0.458 242 H N 2.014 121.113 119.070 0.048 0.000 2.980 242 H HA 0.387 4.943 4.556 -0.001 0.000 0.367 242 H C -0.193 175.210 175.328 0.124 0.000 1.206 242 H CA -0.838 55.276 56.048 0.110 0.000 1.126 242 H CB 0.887 30.714 29.762 0.109 0.000 1.838 242 H HN 0.305 nan 8.280 nan 0.000 0.552 243 L N 0.392 121.808 121.223 0.321 0.000 2.179 243 L HA 0.320 4.659 4.340 -0.001 0.000 0.208 243 L C 0.985 178.008 176.870 0.255 0.000 1.096 243 L CA 1.304 56.282 54.840 0.229 0.000 0.779 243 L CB -0.120 42.068 42.059 0.216 0.000 0.922 243 L HN 0.813 nan 8.230 nan 0.000 0.443 244 A N -0.897 122.154 122.820 0.386 0.000 2.522 244 A HA 0.384 4.704 4.320 -0.001 0.000 0.291 244 A C -1.630 176.047 177.584 0.154 0.000 1.039 244 A CA -0.538 51.653 52.037 0.256 0.000 0.643 244 A CB 0.935 19.973 19.000 0.063 0.000 1.310 244 A HN 0.006 nan 8.150 nan 0.000 0.436 245 Q N 0.480 120.268 119.800 -0.020 0.000 2.307 245 Q HA 0.634 4.974 4.340 -0.001 0.000 0.262 245 Q C -0.909 174.913 176.000 -0.296 0.000 0.961 245 Q CA -0.685 54.981 55.803 -0.229 0.000 0.882 245 Q CB 1.519 30.075 28.738 -0.303 0.000 1.264 245 Q HN 1.339 nan 8.270 nan 0.000 0.446 246 V N 1.439 121.103 119.914 -0.416 0.000 2.864 246 V HA 0.748 4.867 4.120 -0.001 0.000 0.314 246 V C -2.577 173.293 176.094 -0.373 0.000 1.073 246 V CA -2.452 59.560 62.300 -0.481 0.000 0.956 246 V CB 1.377 32.879 31.823 -0.535 0.000 1.023 246 V HN 0.736 nan 8.190 nan 0.000 0.435 247 P HA 0.223 nan 4.420 nan 0.000 0.274 247 P C 0.025 177.502 177.300 0.296 0.000 1.246 247 P CA 0.047 63.172 63.100 0.041 0.000 0.795 247 P CB 0.724 32.417 31.700 -0.013 0.000 1.006 248 S N -0.021 115.962 115.700 0.471 0.000 2.576 248 S HA 0.037 4.506 4.470 -0.001 0.000 0.272 248 S C 0.458 175.537 174.600 0.798 0.000 1.352 248 S CA -0.161 58.476 58.200 0.729 0.000 1.021 248 S CB -0.477 63.020 63.200 0.495 0.000 0.887 248 S HN 0.398 nan 8.310 nan 0.000 0.542 249 H N 0.415 119.871 119.070 0.644 0.000 2.790 249 H HA 0.243 4.798 4.556 -0.001 0.000 0.358 249 H C 0.403 175.981 175.328 0.417 0.000 1.103 249 H CA 0.166 56.510 56.048 0.494 0.000 1.426 249 H CB 0.785 30.829 29.762 0.470 0.000 1.424 249 H HN 0.380 nan 8.280 nan 0.000 0.599 250 T N 2.308 117.097 114.554 0.392 0.000 2.912 250 T HA 0.248 4.597 4.350 -0.001 0.000 0.299 250 T C -0.738 174.103 174.700 0.235 0.000 1.052 250 T CA -0.810 61.451 62.100 0.268 0.000 0.996 250 T CB 1.000 69.863 68.868 -0.008 0.000 1.070 250 T HN 0.253 nan 8.240 nan 0.000 0.465 251 V N 5.477 125.561 119.914 0.283 0.000 2.555 251 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 251 V C 0.721 176.871 176.094 0.094 0.000 1.044 251 V CA -0.210 62.239 62.300 0.248 0.000 1.026 251 V CB 0.724 32.760 31.823 0.353 0.000 0.981 251 V HN 0.754 nan 8.190 nan 0.000 0.480 252 V N 2.516 122.443 119.914 0.021 0.000 2.881 252 V HA 1.085 5.204 4.120 -0.001 0.000 0.316 252 V C -0.057 176.006 176.094 -0.052 0.000 1.070 252 V CA -0.377 61.916 62.300 -0.013 0.000 0.976 252 V CB 1.636 33.455 31.823 -0.006 0.000 1.038 252 V HN 1.165 nan 8.190 nan 0.000 0.446 253 A N 2.287 125.088 122.820 -0.030 0.000 2.588 253 A HA 0.783 5.103 4.320 -0.001 0.000 0.290 253 A C -0.382 177.190 177.584 -0.019 0.000 1.136 253 A CA -1.214 50.800 52.037 -0.039 0.000 0.681 253 A CB 1.307 20.297 19.000 -0.018 0.000 1.282 253 A HN 0.900 nan 8.150 nan 0.000 0.421 254 R N 0.355 120.842 120.500 -0.022 0.000 2.590 254 R HA 0.247 4.586 4.340 -0.001 0.000 0.274 254 R C 0.861 177.162 176.300 0.001 0.000 1.061 254 R CA 0.320 56.411 56.100 -0.015 0.000 1.081 254 R CB 0.550 30.838 30.300 -0.019 0.000 0.984 254 R HN 0.717 nan 8.270 nan 0.000 0.448 255 S N 1.774 117.477 115.700 0.005 0.000 2.419 255 S HA -0.052 4.418 4.470 -0.001 0.000 0.233 255 S C 0.620 175.228 174.600 0.014 0.000 1.016 255 S CA 1.270 59.481 58.200 0.017 0.000 0.974 255 S CB 0.165 63.377 63.200 0.019 0.000 0.786 255 S HN 0.468 nan 8.310 nan 0.000 0.492 256 M N -0.264 119.339 119.600 0.005 0.000 2.267 256 M HA 0.437 4.917 4.480 -0.001 0.000 0.289 256 M C 0.504 176.805 176.300 0.003 0.000 1.043 256 M CA -0.263 55.041 55.300 0.006 0.000 0.928 256 M CB 2.245 34.846 32.600 0.002 0.000 1.613 256 M HN 0.218 nan 8.290 nan 0.000 0.450 257 G N 1.540 110.344 108.800 0.008 0.000 2.198 257 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 257 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 257 G C 0.586 175.489 174.900 0.005 0.000 1.042 257 G CA 0.340 45.444 45.100 0.007 0.000 0.791 257 G HN 1.060 nan 8.290 nan 0.000 0.502 258 G N -0.447 108.358 108.800 0.009 0.000 2.920 258 G HA2 0.328 4.287 3.960 -0.001 0.000 0.208 258 G HA3 0.328 4.287 3.960 -0.001 0.000 0.208 258 G C 0.990 175.899 174.900 0.015 0.000 1.159 258 G CA 0.757 45.860 45.100 0.005 0.000 0.784 258 G HN 1.038 nan 8.290 nan 0.000 0.535 259 K N 0.027 120.444 120.400 0.028 0.000 3.209 259 K HA -0.231 4.089 4.320 -0.001 0.000 0.289 259 K C 1.598 178.241 176.600 0.072 0.000 1.191 259 K CA 0.973 57.286 56.287 0.045 0.000 0.851 259 K CB -1.353 31.170 32.500 0.038 0.000 1.242 259 K HN 0.763 nan 8.250 nan 0.000 0.480 260 E N 0.948 121.193 120.200 0.074 0.000 2.233 260 E HA -0.261 4.088 4.350 -0.001 0.000 0.199 260 E C 0.840 177.537 176.600 0.161 0.000 1.004 260 E CA 1.813 58.278 56.400 0.108 0.000 0.819 260 E CB -0.150 29.601 29.700 0.085 0.000 0.738 260 E HN 0.487 nan 8.360 nan 0.000 0.478 261 D N 1.099 121.582 120.400 0.139 0.000 2.103 261 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 261 D C 2.101 178.513 176.300 0.187 0.000 0.978 261 D CA 0.676 54.781 54.000 0.175 0.000 0.829 261 D CB -0.185 40.690 40.800 0.124 0.000 0.981 261 D HN 0.153 nan 8.370 nan 0.000 0.464 262 L N 1.315 122.617 121.223 0.131 0.000 2.046 262 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 262 L C 2.512 179.459 176.870 0.129 0.000 1.077 262 L CA 1.013 55.917 54.840 0.107 0.000 0.747 262 L CB -0.757 41.351 42.059 0.082 0.000 0.896 262 L HN 0.034 nan 8.230 nan 0.000 0.432 263 I N -1.952 118.718 120.570 0.166 0.000 2.127 263 I HA -0.391 3.778 4.170 -0.001 0.000 0.241 263 I C 2.438 178.681 176.117 0.210 0.000 1.075 263 I CA 1.711 63.140 61.300 0.215 0.000 1.334 263 I CB -0.497 37.627 38.000 0.205 0.000 1.040 263 I HN 0.511 nan 8.210 nan 0.000 0.405 264 W N 2.168 123.519 121.300 0.084 0.000 2.354 264 W HA -0.221 4.438 4.660 -0.001 0.000 0.315 264 W C 2.333 178.897 176.519 0.074 0.000 1.206 264 W CA 1.380 58.767 57.345 0.069 0.000 1.290 264 W CB -0.134 29.369 29.460 0.073 0.000 1.152 264 W HN 0.116 nan 8.180 nan 0.000 0.489 265 E N 0.815 120.936 120.200 -0.131 0.000 2.160 265 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 265 E C 2.001 178.478 176.600 -0.205 0.000 0.991 265 E CA 1.281 57.548 56.400 -0.221 0.000 0.810 265 E CB -0.855 28.839 29.700 -0.010 0.000 0.742 265 E HN 0.320 nan 8.360 nan 0.000 0.466 266 L N 0.434 121.595 121.223 -0.102 0.000 2.072 266 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 266 L C 2.187 179.023 176.870 -0.057 0.000 1.079 266 L CA 1.364 56.183 54.840 -0.034 0.000 0.752 266 L CB -0.457 41.633 42.059 0.051 0.000 0.906 266 L HN 0.061 nan 8.230 nan 0.000 0.436 267 L N -0.719 120.378 121.223 -0.210 0.000 2.131 267 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 267 L C 2.304 178.939 176.870 -0.391 0.000 1.087 267 L CA 1.035 55.642 54.840 -0.389 0.000 0.767 267 L CB -0.674 40.946 42.059 -0.732 0.000 0.917 267 L HN 0.361 nan 8.230 nan 0.000 0.441 268 N N 0.205 118.446 118.700 -0.765 0.000 2.084 268 N HA -0.234 4.506 4.740 -0.001 0.000 0.190 268 N C 1.899 177.258 175.510 -0.252 0.000 1.030 268 N CA 1.373 53.992 53.050 -0.718 0.000 0.849 268 N CB -0.003 37.809 38.487 -1.126 0.000 1.012 268 N HN 0.107 nan 8.380 nan 0.000 0.423 269 Q N 0.075 119.772 119.800 -0.171 0.000 2.124 269 Q HA 0.118 4.458 4.340 -0.001 0.000 0.202 269 Q C 1.832 177.933 176.000 0.168 0.000 0.977 269 Q CA 1.697 57.521 55.803 0.035 0.000 0.850 269 Q CB -0.636 28.152 28.738 0.084 0.000 0.901 269 Q HN 0.455 nan 8.270 nan 0.000 0.429 270 A N 0.470 123.389 122.820 0.164 0.000 1.873 270 A HA -0.245 4.074 4.320 -0.001 0.000 0.215 270 A C 1.988 179.680 177.584 0.180 0.000 1.186 270 A CA 1.663 53.895 52.037 0.325 0.000 0.616 270 A CB -0.733 18.508 19.000 0.401 0.000 0.823 270 A HN 0.622 nan 8.150 nan 0.000 0.442 271 Q N -0.545 119.324 119.800 0.115 0.000 2.124 271 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 271 Q C 1.893 177.883 176.000 -0.018 0.000 0.977 271 Q CA 1.559 57.415 55.803 0.088 0.000 0.850 271 Q CB -0.475 28.364 28.738 0.168 0.000 0.901 271 Q HN 0.763 nan 8.270 nan 0.000 0.429 272 E N 0.352 120.493 120.200 -0.099 0.000 2.077 272 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 272 E C 1.893 178.225 176.600 -0.448 0.000 0.989 272 E CA 1.313 57.553 56.400 -0.266 0.000 0.800 272 E CB 0.067 29.548 29.700 -0.365 0.000 0.746 272 E HN 0.588 nan 8.360 nan 0.000 0.452 273 H N -2.111 116.768 119.070 -0.318 0.000 2.486 273 H HA 0.026 4.582 4.556 -0.001 0.000 0.287 273 H C 0.546 175.263 175.328 -1.018 0.000 1.010 273 H CA 0.771 56.374 56.048 -0.741 0.000 1.324 273 H CB 0.406 29.504 29.762 -1.107 0.000 1.446 273 H HN 0.192 nan 8.280 nan 0.000 0.537 274 F N 0.076 120.103 119.950 0.128 0.000 2.815 274 F HA 0.350 4.876 4.527 -0.001 0.000 0.323 274 F C 1.432 177.170 175.800 -0.105 0.000 1.151 274 F CA -0.508 57.502 58.000 0.018 0.000 1.191 274 F CB 0.187 39.227 39.000 0.065 0.000 1.069 274 F HN -0.047 nan 8.300 nan 0.000 0.514 275 G N 0.346 109.167 108.800 0.035 0.000 2.529 275 G HA2 0.111 4.070 3.960 -0.001 0.000 0.277 275 G HA3 0.111 4.070 3.960 -0.001 0.000 0.277 275 G C -0.325 174.632 174.900 0.095 0.000 1.383 275 G CA -0.673 44.493 45.100 0.111 0.000 1.050 275 G HN 0.147 nan 8.290 nan 0.000 0.526 276 K N 0.296 120.734 120.400 0.062 0.000 2.419 276 K HA 0.132 4.452 4.320 -0.001 0.000 0.282 276 K C 0.130 176.702 176.600 -0.047 0.000 1.056 276 K CA 0.851 57.092 56.287 -0.077 0.000 1.035 276 K CB 0.123 32.429 32.500 -0.323 0.000 0.921 276 K HN 0.545 nan 8.250 nan 0.000 0.472 277 D N 2.041 122.418 120.400 -0.038 0.000 2.078 277 D HA -0.215 4.425 4.640 -0.001 0.000 0.169 277 D C 0.779 177.074 176.300 -0.008 0.000 1.364 277 D CA 1.212 55.200 54.000 -0.022 0.000 1.286 277 D CB -0.555 40.235 40.800 -0.017 0.000 1.274 277 D HN 0.567 nan 8.370 nan 0.000 0.522 278 K N 0.572 120.966 120.400 -0.011 0.000 2.032 278 K HA -0.101 4.219 4.320 -0.001 0.000 0.218 278 K C 1.258 177.865 176.600 0.011 0.000 1.054 278 K CA 1.476 57.750 56.287 -0.022 0.000 0.941 278 K CB -0.310 32.151 32.500 -0.065 0.000 0.720 278 K HN 0.342 nan 8.250 nan 0.000 0.449 279 S N -0.756 114.986 115.700 0.070 0.000 2.541 279 S HA 0.336 4.805 4.470 -0.001 0.000 0.280 279 S C 0.107 174.780 174.600 0.121 0.000 1.112 279 S CA -0.724 57.559 58.200 0.139 0.000 0.925 279 S CB 2.050 65.438 63.200 0.312 0.000 1.067 279 S HN 0.108 nan 8.310 nan 0.000 0.479 280 K N 1.591 122.054 120.400 0.105 0.000 2.426 280 K HA 0.214 4.534 4.320 -0.001 0.000 0.193 280 K C 1.332 177.989 176.600 0.096 0.000 1.028 280 K CA 0.229 56.559 56.287 0.072 0.000 1.047 280 K CB 0.178 32.711 32.500 0.054 0.000 0.821 280 K HN 0.500 nan 8.250 nan 0.000 0.513 281 E N -0.436 119.865 120.200 0.167 0.000 2.122 281 E HA -0.014 4.336 4.350 -0.001 0.000 0.190 281 E C -0.578 176.112 176.600 0.150 0.000 0.977 281 E CA 0.627 57.147 56.400 0.201 0.000 0.820 281 E CB 0.413 30.297 29.700 0.306 0.000 0.770 281 E HN 0.111 nan 8.360 nan 0.000 0.462 282 F N 0.703 120.584 119.950 -0.116 0.000 2.639 282 F HA 0.228 4.755 4.527 -0.001 0.000 0.326 282 F C -1.851 173.850 175.800 -0.166 0.000 1.150 282 F CA -0.880 56.885 58.000 -0.391 0.000 1.057 282 F CB 0.932 39.199 39.000 -1.221 0.000 1.300 282 F HN -0.360 nan 8.300 nan 0.000 0.486 283 Q N 5.841 125.172 119.800 -0.782 0.000 2.290 283 Q HA 0.407 4.746 4.340 -0.001 0.000 0.259 283 Q C 0.459 175.873 176.000 -0.977 0.000 0.941 283 Q CA -0.667 54.772 55.803 -0.607 0.000 0.912 283 Q CB 1.816 30.366 28.738 -0.314 0.000 1.244 283 Q HN 0.848 nan 8.270 nan 0.000 0.441 284 L N 1.691 122.433 121.223 -0.801 0.000 2.093 284 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 284 L C 0.161 176.519 176.870 -0.853 0.000 1.085 284 L CA 1.689 55.961 54.840 -0.946 0.000 0.755 284 L CB 0.083 41.497 42.059 -1.076 0.000 0.904 284 L HN 0.712 nan 8.230 nan 0.000 0.435 285 F N -0.255 119.521 119.950 -0.290 0.000 2.983 285 F HA 0.429 4.955 4.527 -0.001 0.000 0.307 285 F C 0.517 176.207 175.800 -0.184 0.000 1.218 285 F CA -0.016 57.858 58.000 -0.210 0.000 1.323 285 F CB -0.462 38.375 39.000 -0.272 0.000 0.989 285 F HN 0.069 nan 8.300 nan 0.000 0.509 286 S N -1.217 114.427 115.700 -0.093 0.000 2.627 286 S HA 0.724 5.194 4.470 -0.001 0.000 0.268 286 S C -0.980 173.545 174.600 -0.125 0.000 1.130 286 S CA -0.733 57.416 58.200 -0.084 0.000 0.819 286 S CB 1.794 64.940 63.200 -0.090 0.000 1.100 286 S HN 0.117 nan 8.310 nan 0.000 0.465 287 S N 0.822 116.471 115.700 -0.086 0.000 2.560 287 S HA 0.593 5.063 4.470 -0.001 0.000 0.283 287 S C -2.537 171.986 174.600 -0.128 0.000 1.141 287 S CA -0.831 57.320 58.200 -0.082 0.000 0.902 287 S CB 1.737 64.952 63.200 0.025 0.000 1.104 287 S HN 0.635 nan 8.310 nan 0.000 0.454 288 P HA -0.021 nan 4.420 nan 0.000 0.228 288 P C 0.439 177.528 177.300 -0.352 0.000 1.151 288 P CA 1.070 63.977 63.100 -0.321 0.000 0.770 288 P CB -0.300 31.147 31.700 -0.422 0.000 0.786 289 H N -0.954 118.084 119.070 -0.054 0.000 2.539 289 H HA 0.427 4.983 4.556 -0.001 0.000 0.269 289 H C 1.248 176.471 175.328 -0.175 0.000 0.980 289 H CA 0.375 56.356 56.048 -0.112 0.000 1.152 289 H CB 0.258 29.988 29.762 -0.053 0.000 1.407 289 H HN 0.230 nan 8.280 nan 0.000 0.564 290 G N -0.181 108.611 108.800 -0.012 0.000 2.368 290 G HA2 0.043 4.003 3.960 -0.001 0.000 0.302 290 G HA3 0.043 4.003 3.960 -0.001 0.000 0.302 290 G C -1.613 173.318 174.900 0.052 0.000 1.329 290 G CA -1.231 43.874 45.100 0.008 0.000 0.935 290 G HN 0.065 nan 8.290 nan 0.000 0.590 291 K N 0.525 120.977 120.400 0.088 0.000 2.123 291 K HA 0.521 4.841 4.320 -0.001 0.000 0.259 291 K C -0.439 176.247 176.600 0.143 0.000 0.960 291 K CA -0.444 55.898 56.287 0.093 0.000 0.872 291 K CB 1.114 33.663 32.500 0.081 0.000 1.079 291 K HN 0.538 nan 8.250 nan 0.000 0.440 292 D N 1.510 121.987 120.400 0.129 0.000 2.708 292 D HA -0.200 4.440 4.640 -0.001 0.000 0.236 292 D C -0.705 175.701 176.300 0.176 0.000 1.146 292 D CA 0.906 55.009 54.000 0.172 0.000 0.662 292 D CB -1.155 39.777 40.800 0.221 0.000 1.059 292 D HN 0.378 nan 8.370 nan 0.000 0.428 293 L N 0.324 121.624 121.223 0.127 0.000 2.278 293 L HA 0.299 4.639 4.340 -0.001 0.000 0.287 293 L C 1.944 178.799 176.870 -0.024 0.000 1.072 293 L CA -0.459 54.436 54.840 0.092 0.000 0.819 293 L CB 0.685 42.807 42.059 0.105 0.000 1.176 293 L HN 0.185 nan 8.230 nan 0.000 0.435 294 L N 1.529 122.696 121.223 -0.094 0.000 2.700 294 L HA -0.320 4.020 4.340 -0.001 0.000 0.417 294 L C -0.394 176.033 176.870 -0.739 0.000 0.711 294 L CA 1.315 55.880 54.840 -0.458 0.000 3.266 294 L CB -1.089 40.490 42.059 -0.800 0.000 0.570 294 L HN 0.406 nan 8.230 nan 0.000 0.784 295 F N -0.765 119.284 119.950 0.165 0.000 2.629 295 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 295 F C 0.333 176.278 175.800 0.242 0.000 1.081 295 F CA -0.966 57.195 58.000 0.268 0.000 0.954 295 F CB 1.137 40.302 39.000 0.275 0.000 1.337 295 F HN -0.271 nan 8.300 nan 0.000 0.474 296 K N 0.936 121.597 120.400 0.434 0.000 2.322 296 K HA 0.106 4.425 4.320 -0.001 0.000 0.283 296 K C -0.030 176.667 176.600 0.161 0.000 1.042 296 K CA -0.177 56.241 56.287 0.218 0.000 0.958 296 K CB 0.679 33.216 32.500 0.062 0.000 0.984 296 K HN 0.501 nan 8.250 nan 0.000 0.473 297 D N 0.666 121.110 120.400 0.072 0.000 2.182 297 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 297 D C 1.448 177.679 176.300 -0.115 0.000 0.986 297 D CA 1.471 55.481 54.000 0.016 0.000 0.847 297 D CB 0.010 40.794 40.800 -0.027 0.000 0.942 297 D HN 0.527 nan 8.370 nan 0.000 0.467 298 S N -0.647 114.949 115.700 -0.173 0.000 2.607 298 S HA 0.254 4.724 4.470 -0.001 0.000 0.224 298 S C 0.945 175.497 174.600 -0.081 0.000 0.969 298 S CA -0.049 58.026 58.200 -0.209 0.000 0.927 298 S CB -0.093 62.873 63.200 -0.390 0.000 0.772 298 S HN 0.243 nan 8.310 nan 0.000 0.533 299 A N 1.099 123.779 122.820 -0.233 0.000 2.304 299 A HA 0.495 4.814 4.320 -0.001 0.000 0.271 299 A C 0.734 177.604 177.584 -1.191 0.000 1.091 299 A CA -0.430 51.264 52.037 -0.573 0.000 0.812 299 A CB 0.257 18.813 19.000 -0.740 0.000 1.056 299 A HN 0.567 nan 8.150 nan 0.000 0.489 300 H N 0.153 118.432 119.070 -1.320 0.000 3.046 300 H HA 0.325 4.881 4.556 -0.001 0.000 0.262 300 H C 0.888 175.300 175.328 -1.525 0.000 1.044 300 H CA 0.794 56.132 56.048 -1.183 0.000 1.209 300 H CB 1.122 30.567 29.762 -0.528 0.000 1.507 300 H HN 0.935 nan 8.280 nan 0.000 0.507 301 G N 0.134 107.717 108.800 -2.029 0.000 2.321 301 G HA2 0.304 4.263 3.960 -0.001 0.000 0.296 301 G HA3 0.304 4.263 3.960 -0.001 0.000 0.296 301 G C -2.056 172.134 174.900 -1.183 0.000 1.287 301 G CA -0.830 43.406 45.100 -1.441 0.000 0.846 301 G HN 0.002 nan 8.290 nan 0.000 0.508 302 F N -0.458 119.522 119.950 0.051 0.000 2.561 302 F HA 0.850 5.377 4.527 -0.001 0.000 0.321 302 F C 0.219 176.355 175.800 0.561 0.000 1.065 302 F CA -0.892 57.290 58.000 0.304 0.000 0.934 302 F CB 2.314 41.527 39.000 0.355 0.000 1.215 302 F HN 0.281 nan 8.300 nan 0.000 0.471 303 L N 1.643 123.248 121.223 0.636 0.000 2.401 303 L HA 0.462 4.801 4.340 -0.001 0.000 0.266 303 L C -0.501 176.445 176.870 0.127 0.000 0.991 303 L CA -1.057 53.983 54.840 0.334 0.000 0.818 303 L CB 2.478 44.681 42.059 0.239 0.000 1.321 303 L HN 0.558 nan 8.230 nan 0.000 0.413 304 K N 1.631 121.865 120.400 -0.276 0.000 2.322 304 K HA 0.383 4.703 4.320 -0.001 0.000 0.283 304 K C -0.807 175.733 176.600 -0.100 0.000 1.042 304 K CA -0.490 55.586 56.287 -0.352 0.000 0.958 304 K CB 1.231 33.272 32.500 -0.765 0.000 0.984 304 K HN 0.337 nan 8.250 nan 0.000 0.473 305 V N 6.510 126.421 119.914 -0.006 0.000 2.583 305 V HA 0.147 4.267 4.120 -0.001 0.000 0.287 305 V C -2.042 174.062 176.094 0.017 0.000 1.051 305 V CA -1.705 60.632 62.300 0.062 0.000 1.010 305 V CB 0.855 32.728 31.823 0.083 0.000 0.988 305 V HN 0.838 nan 8.190 nan 0.000 0.478 306 P HA 0.090 nan 4.420 nan 0.000 0.264 306 P C -1.691 175.623 177.300 0.023 0.000 1.193 306 P CA -0.934 62.175 63.100 0.014 0.000 0.763 306 P CB 0.140 31.858 31.700 0.029 0.000 0.810 307 P HA -0.189 nan 4.420 nan 0.000 0.216 307 P C 1.056 178.374 177.300 0.029 0.000 1.154 307 P CA 1.693 64.803 63.100 0.016 0.000 0.865 307 P CB 0.170 31.874 31.700 0.008 0.000 0.789 308 R N -1.354 119.163 120.500 0.029 0.000 2.316 308 R HA 0.140 4.480 4.340 -0.001 0.000 0.202 308 R C 1.450 177.778 176.300 0.047 0.000 1.029 308 R CA 0.018 56.139 56.100 0.035 0.000 1.018 308 R CB -0.467 29.851 30.300 0.029 0.000 0.888 308 R HN 0.282 nan 8.270 nan 0.000 0.471 309 M N 2.537 122.172 119.600 0.058 0.000 2.105 309 M HA 0.017 4.497 4.480 -0.001 0.000 0.350 309 M C -0.561 175.789 176.300 0.082 0.000 1.308 309 M CA -0.403 54.947 55.300 0.082 0.000 1.108 309 M CB 0.530 33.202 32.600 0.120 0.000 1.622 309 M HN -0.013 nan 8.290 nan 0.000 0.468 310 D N 4.061 124.502 120.400 0.069 0.000 2.478 310 D HA 0.364 5.003 4.640 -0.001 0.000 0.263 310 D C 0.703 177.008 176.300 0.008 0.000 1.153 310 D CA -0.249 53.777 54.000 0.043 0.000 1.038 310 D CB 0.735 41.563 40.800 0.046 0.000 1.120 310 D HN 0.597 nan 8.370 nan 0.000 0.564 311 A N 0.515 123.264 122.820 -0.117 0.000 1.892 311 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 311 A C 2.001 179.487 177.584 -0.163 0.000 1.188 311 A CA 1.838 53.771 52.037 -0.173 0.000 0.631 311 A CB -0.740 18.030 19.000 -0.383 0.000 0.822 311 A HN 0.651 nan 8.150 nan 0.000 0.447 312 K N -1.248 118.943 120.400 -0.347 0.000 2.147 312 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 312 K C 2.032 178.635 176.600 0.005 0.000 1.049 312 K CA 1.581 57.775 56.287 -0.155 0.000 0.936 312 K CB -0.247 32.161 32.500 -0.154 0.000 0.722 312 K HN 0.523 nan 8.250 nan 0.000 0.446 313 M N -0.695 118.922 119.600 0.028 0.000 2.236 313 M HA -0.128 4.352 4.480 -0.001 0.000 0.266 313 M C 2.018 178.371 176.300 0.088 0.000 1.070 313 M CA 1.241 56.580 55.300 0.065 0.000 1.137 313 M CB -0.123 32.517 32.600 0.066 0.000 1.378 313 M HN 0.100 nan 8.290 nan 0.000 0.426 314 Y N 0.928 121.240 120.300 0.021 0.000 2.200 314 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 314 Y C 1.777 177.730 175.900 0.089 0.000 1.137 314 Y CA 1.652 59.786 58.100 0.056 0.000 1.163 314 Y CB -0.020 38.475 38.460 0.058 0.000 0.988 314 Y HN 0.078 nan 8.280 nan 0.000 0.518 315 L N -0.726 120.592 121.223 0.158 0.000 2.131 315 L HA 0.187 4.526 4.340 -0.001 0.000 0.206 315 L C 1.103 178.047 176.870 0.125 0.000 1.087 315 L CA 0.709 55.656 54.840 0.178 0.000 0.767 315 L CB -0.992 41.206 42.059 0.233 0.000 0.917 315 L HN 0.426 nan 8.230 nan 0.000 0.441 316 G N -1.853 107.004 108.800 0.094 0.000 2.587 316 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.686 316 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.686 316 G C -0.411 174.570 174.900 0.134 0.000 1.236 316 G CA -0.101 45.059 45.100 0.101 0.000 0.820 316 G HN 0.047 nan 8.290 nan 0.000 0.645 317 Y N 0.457 120.786 120.300 0.047 0.000 2.200 317 Y HA -0.033 4.516 4.550 -0.001 0.000 0.290 317 Y C 2.698 178.638 175.900 0.067 0.000 1.137 317 Y CA 2.689 60.819 58.100 0.050 0.000 1.163 317 Y CB 0.126 38.606 38.460 0.034 0.000 0.988 317 Y HN 0.615 nan 8.280 nan 0.000 0.518 318 E N -0.887 119.313 120.200 0.000 0.000 2.077 318 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 318 E C 1.963 178.566 176.600 0.005 0.000 0.989 318 E CA 1.301 57.675 56.400 -0.044 0.000 0.800 318 E CB -0.699 29.037 29.700 0.061 0.000 0.746 318 E HN 0.523 nan 8.360 nan 0.000 0.452 319 Y N 1.616 121.856 120.300 -0.100 0.000 2.153 319 Y HA -0.150 4.399 4.550 -0.001 0.000 0.289 319 Y C 2.421 178.255 175.900 -0.110 0.000 1.127 319 Y CA 0.487 58.536 58.100 -0.085 0.000 1.131 319 Y CB -0.624 37.810 38.460 -0.042 0.000 0.995 319 Y HN -0.231 nan 8.280 nan 0.000 0.505 320 V N -0.515 119.339 119.914 -0.101 0.000 2.324 320 V HA -0.363 3.756 4.120 -0.001 0.000 0.250 320 V C 2.329 178.318 176.094 -0.176 0.000 1.060 320 V CA 2.490 64.710 62.300 -0.132 0.000 1.042 320 V CB -1.290 30.541 31.823 0.012 0.000 0.650 320 V HN 0.401 nan 8.190 nan 0.000 0.450 321 T N 0.177 114.584 114.554 -0.246 0.000 2.746 321 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 321 T C 2.064 176.664 174.700 -0.166 0.000 1.039 321 T CA 1.633 63.581 62.100 -0.254 0.000 1.142 321 T CB -0.431 68.141 68.868 -0.494 0.000 0.866 321 T HN 0.593 nan 8.240 nan 0.000 0.444 322 A N 1.080 123.818 122.820 -0.136 0.000 1.902 322 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 322 A C 2.275 179.756 177.584 -0.172 0.000 1.181 322 A CA 1.259 53.252 52.037 -0.074 0.000 0.623 322 A CB -0.745 18.283 19.000 0.046 0.000 0.818 322 A HN 0.537 nan 8.150 nan 0.000 0.443 323 I N -1.266 119.104 120.570 -0.333 0.000 2.252 323 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 323 I C 2.728 178.555 176.117 -0.482 0.000 1.102 323 I CA 1.575 62.554 61.300 -0.535 0.000 1.385 323 I CB -0.352 37.065 38.000 -0.972 0.000 1.064 323 I HN 0.368 nan 8.210 nan 0.000 0.414 324 R N 1.149 121.435 120.500 -0.356 0.000 2.073 324 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 324 R C 2.107 178.364 176.300 -0.072 0.000 1.134 324 R CA 1.826 57.854 56.100 -0.120 0.000 0.952 324 R CB -0.115 30.202 30.300 0.029 0.000 0.850 324 R HN 0.338 nan 8.270 nan 0.000 0.433 325 N N 0.795 119.454 118.700 -0.068 0.000 2.188 325 N HA -0.159 4.580 4.740 -0.001 0.000 0.184 325 N C 1.635 177.134 175.510 -0.020 0.000 1.018 325 N CA 0.759 53.809 53.050 0.000 0.000 0.858 325 N CB -0.354 38.160 38.487 0.044 0.000 0.989 325 N HN 0.144 nan 8.380 nan 0.000 0.426 326 L N 1.838 122.968 121.223 -0.155 0.000 1.989 326 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 326 L C 1.698 178.423 176.870 -0.242 0.000 1.071 326 L CA 1.700 56.317 54.840 -0.373 0.000 0.749 326 L CB -0.373 41.453 42.059 -0.387 0.000 0.890 326 L HN 0.060 nan 8.230 nan 0.000 0.431 327 R N -0.495 119.919 120.500 -0.145 0.000 2.339 327 R HA -0.040 4.299 4.340 -0.001 0.000 0.199 327 R C 1.135 177.429 176.300 -0.010 0.000 1.018 327 R CA 0.727 56.790 56.100 -0.062 0.000 1.036 327 R CB -0.161 30.116 30.300 -0.038 0.000 0.899 327 R HN 0.554 nan 8.270 nan 0.000 0.473 328 E N -0.749 119.453 120.200 0.004 0.000 2.562 328 E HA 0.108 4.457 4.350 -0.001 0.000 0.214 328 E C 0.759 177.406 176.600 0.079 0.000 0.979 328 E CA 0.198 56.623 56.400 0.043 0.000 1.002 328 E CB 1.160 30.889 29.700 0.047 0.000 1.048 328 E HN 0.404 nan 8.360 nan 0.000 0.488 329 G N 2.125 110.994 108.800 0.115 0.000 2.205 329 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.269 329 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.269 329 G C 0.544 175.609 174.900 0.275 0.000 0.977 329 G CA 0.949 46.207 45.100 0.263 0.000 0.652 329 G HN 0.265 nan 8.290 nan 0.000 0.539 330 T N 0.548 115.215 114.554 0.189 0.000 2.871 330 T HA 0.360 4.709 4.350 -0.001 0.000 0.296 330 T C 0.328 175.067 174.700 0.065 0.000 0.998 330 T CA 0.732 62.894 62.100 0.102 0.000 1.162 330 T CB 0.884 69.797 68.868 0.076 0.000 0.947 330 T HN 0.510 nan 8.240 nan 0.000 0.536 331 c N 5.470 124.043 118.600 -0.045 0.000 2.551 331 c HA 0.401 4.971 4.570 -0.001 0.000 0.332 331 c C -2.162 171.876 174.090 -0.088 0.000 1.139 331 c CA -1.684 54.557 56.329 -0.147 0.000 1.328 331 c CB 0.950 43.273 42.510 -0.312 0.000 1.903 331 c HN 0.727 nan 8.230 nan 0.000 0.459 332 P HA -0.021 nan 4.420 nan 0.000 0.257 332 P C 0.357 177.630 177.300 -0.045 0.000 1.144 332 P CA 0.853 63.927 63.100 -0.042 0.000 0.761 332 P CB 0.456 32.131 31.700 -0.041 0.000 0.734 333 E N 0.000 120.184 120.200 -0.027 0.000 2.725 333 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 333 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 333 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440