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 1bp5_1_B 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 LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTc 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 0.000 176.598 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.500 32.500 0.000 0.000 1.064 5 T N 1.429 115.978 114.554 -0.008 0.000 2.795 5 T HA 0.359 4.693 4.350 -0.026 0.000 0.282 5 T C -0.298 174.403 174.700 0.002 0.000 0.980 5 T CA -0.219 61.873 62.100 -0.014 0.000 1.012 5 T CB 2.088 70.942 68.868 -0.023 0.000 0.936 5 T HN -0.180 nan 8.240 nan 0.000 0.457 6 V N 5.135 125.060 119.914 0.018 0.000 2.370 6 V HA 0.377 4.481 4.120 -0.026 0.000 0.283 6 V C 0.338 176.470 176.094 0.064 0.000 1.023 6 V CA -0.824 61.506 62.300 0.050 0.000 0.857 6 V CB 1.300 33.194 31.823 0.120 0.000 0.985 6 V HN 0.726 nan 8.190 nan 0.000 0.443 7 R N 4.806 125.319 120.500 0.022 0.000 2.248 7 R HA 0.178 4.502 4.340 -0.026 0.000 0.337 7 R C -0.449 175.853 176.300 0.002 0.000 1.106 7 R CA -0.259 55.854 56.100 0.022 0.000 0.959 7 R CB 0.646 30.936 30.300 -0.017 0.000 1.075 7 R HN 0.673 nan 8.270 nan 0.000 0.480 8 W N 4.109 125.417 121.300 0.013 0.000 2.261 8 W HA 0.172 4.816 4.660 -0.027 0.000 0.323 8 W C -0.355 176.180 176.519 0.028 0.000 1.243 8 W CA -0.794 56.579 57.345 0.046 0.000 1.210 8 W CB 1.363 30.879 29.460 0.094 0.000 1.149 8 W HN 0.419 nan 8.180 nan 0.000 0.562 9 c N 5.712 124.212 118.600 -0.166 0.000 2.295 9 c HA 0.779 5.333 4.570 -0.026 0.000 0.331 9 c C 0.199 174.388 174.090 0.165 0.000 1.280 9 c CA -0.307 56.025 56.329 0.006 0.000 1.746 9 c CB -0.461 42.004 42.510 -0.075 0.000 2.328 9 c HN 0.616 nan 8.230 nan 0.000 0.521 10 A N 4.059 126.964 122.820 0.142 0.000 2.324 10 A HA 0.614 4.919 4.320 -0.026 0.000 0.330 10 A C 0.506 178.101 177.584 0.019 0.000 1.165 10 A CA -0.146 51.963 52.037 0.120 0.000 0.813 10 A CB 1.087 20.150 19.000 0.104 0.000 1.197 10 A HN 1.729 nan 8.150 nan 0.000 0.484 11 V N -0.093 119.798 119.914 -0.038 0.000 3.542 11 V HA 0.429 4.534 4.120 -0.026 0.000 0.296 11 V C 0.332 176.353 176.094 -0.121 0.000 1.364 11 V CA 0.887 63.101 62.300 -0.143 0.000 1.118 11 V CB -1.492 30.090 31.823 -0.400 0.000 0.972 11 V HN 1.294 nan 8.190 nan 0.000 0.430 12 S N -1.698 113.960 115.700 -0.071 0.000 2.643 12 S HA 0.461 4.915 4.470 -0.026 0.000 0.270 12 S C 0.262 174.816 174.600 -0.076 0.000 1.166 12 S CA -0.219 57.930 58.200 -0.084 0.000 0.815 12 S CB 1.568 64.719 63.200 -0.082 0.000 1.139 12 S HN 0.177 nan 8.310 nan 0.000 0.472 13 E N 0.145 120.261 120.200 -0.141 0.000 2.107 13 E HA -0.102 4.232 4.350 -0.026 0.000 0.191 13 E C 1.397 177.955 176.600 -0.071 0.000 0.982 13 E CA 1.225 57.548 56.400 -0.128 0.000 0.809 13 E CB -0.343 29.255 29.700 -0.171 0.000 0.756 13 E HN 0.734 nan 8.360 nan 0.000 0.459 14 H N 0.578 119.634 119.070 -0.025 0.000 2.389 14 H HA -0.038 4.502 4.556 -0.026 0.000 0.299 14 H C 1.998 177.306 175.328 -0.033 0.000 1.081 14 H CA 0.804 56.833 56.048 -0.032 0.000 1.345 14 H CB 0.213 29.994 29.762 0.033 0.000 1.393 14 H HN 0.153 nan 8.280 nan 0.000 0.520 15 E N 0.678 120.943 120.200 0.107 0.000 2.072 15 E HA -0.148 4.187 4.350 -0.026 0.000 0.191 15 E C 2.544 179.176 176.600 0.055 0.000 0.985 15 E CA 0.627 57.071 56.400 0.073 0.000 0.801 15 E CB -0.058 29.680 29.700 0.064 0.000 0.750 15 E HN 0.458 nan 8.360 nan 0.000 0.452 16 A N 0.995 123.835 122.820 0.032 0.000 1.883 16 A HA -0.217 4.088 4.320 -0.026 0.000 0.217 16 A C 2.408 179.994 177.584 0.003 0.000 1.186 16 A CA 2.121 54.173 52.037 0.025 0.000 0.624 16 A CB -1.019 17.982 19.000 0.001 0.000 0.822 16 A HN 0.189 nan 8.150 nan 0.000 0.444 17 T N -0.517 114.013 114.554 -0.041 0.000 2.684 17 T HA -0.162 4.172 4.350 -0.026 0.000 0.267 17 T C 1.989 176.644 174.700 -0.074 0.000 1.036 17 T CA 1.763 63.791 62.100 -0.121 0.000 1.148 17 T CB -0.199 68.491 68.868 -0.297 0.000 0.863 17 T HN 0.632 nan 8.240 nan 0.000 0.436 18 K N 0.145 120.538 120.400 -0.013 0.000 2.147 18 K HA -0.101 4.203 4.320 -0.026 0.000 0.205 18 K C 2.624 179.344 176.600 0.199 0.000 1.049 18 K CA 1.193 57.566 56.287 0.144 0.000 0.936 18 K CB -0.490 32.097 32.500 0.145 0.000 0.722 18 K HN 0.370 nan 8.250 nan 0.000 0.446 19 c N 1.380 120.059 118.600 0.132 0.000 2.440 19 c HA -0.034 4.520 4.570 -0.026 0.000 0.278 19 c C 2.505 176.640 174.090 0.076 0.000 1.295 19 c CA 0.957 57.380 56.329 0.158 0.000 1.738 19 c CB -0.667 41.923 42.510 0.133 0.000 1.987 19 c HN 0.547 nan 8.230 nan 0.000 0.492 20 Q N -0.359 119.456 119.800 0.025 0.000 2.167 20 Q HA -0.134 4.190 4.340 -0.026 0.000 0.202 20 Q C 2.478 178.438 176.000 -0.067 0.000 0.970 20 Q CA 1.665 57.448 55.803 -0.032 0.000 0.855 20 Q CB -0.239 28.480 28.738 -0.031 0.000 0.911 20 Q HN 0.692 nan 8.270 nan 0.000 0.438 21 S N 0.019 115.711 115.700 -0.013 0.000 2.371 21 S HA -0.103 4.351 4.470 -0.026 0.000 0.224 21 S C 1.549 175.950 174.600 -0.331 0.000 1.029 21 S CA 0.489 58.664 58.200 -0.042 0.000 0.978 21 S CB -0.191 63.138 63.200 0.215 0.000 0.833 21 S HN 0.438 nan 8.310 nan 0.000 0.466 22 F N 3.375 123.039 119.950 -0.478 0.000 2.102 22 F HA 0.009 4.520 4.527 -0.026 0.000 0.298 22 F C 2.256 177.755 175.800 -0.501 0.000 1.105 22 F CA 1.847 59.413 58.000 -0.724 0.000 1.239 22 F CB -1.122 37.792 39.000 -0.143 0.000 0.991 22 F HN 0.185 nan 8.300 nan 0.000 0.474 23 R N 0.408 120.659 120.500 -0.416 0.000 2.082 23 R HA -0.192 4.132 4.340 -0.026 0.000 0.234 23 R C 1.989 178.102 176.300 -0.312 0.000 1.136 23 R CA 2.298 58.148 56.100 -0.417 0.000 0.935 23 R CB -0.714 29.428 30.300 -0.263 0.000 0.842 23 R HN 0.202 nan 8.270 nan 0.000 0.430 24 D N -0.381 119.851 120.400 -0.280 0.000 2.116 24 D HA -0.173 4.452 4.640 -0.026 0.000 0.193 24 D C 1.934 178.042 176.300 -0.321 0.000 0.998 24 D CA 1.668 55.501 54.000 -0.279 0.000 0.836 24 D CB -0.552 40.071 40.800 -0.295 0.000 0.951 24 D HN 0.508 nan 8.370 nan 0.000 0.449 25 H N -0.765 118.062 119.070 -0.404 0.000 2.389 25 H HA 0.008 4.548 4.556 -0.026 0.000 0.299 25 H C 2.084 177.310 175.328 -0.170 0.000 1.081 25 H CA 0.880 56.688 56.048 -0.400 0.000 1.345 25 H CB 0.140 29.325 29.762 -0.962 0.000 1.393 25 H HN 0.002 nan 8.280 nan 0.000 0.520 26 M N 0.403 119.938 119.600 -0.108 0.000 2.117 26 M HA -0.154 4.311 4.480 -0.026 0.000 0.262 26 M C 1.918 178.190 176.300 -0.047 0.000 1.065 26 M CA 1.344 56.649 55.300 0.008 0.000 1.114 26 M CB -0.396 32.123 32.600 -0.135 0.000 1.361 26 M HN 0.142 nan 8.290 nan 0.000 0.408 27 K N 0.455 120.793 120.400 -0.104 0.000 2.103 27 K HA -0.077 4.227 4.320 -0.026 0.000 0.207 27 K C 2.062 178.628 176.600 -0.057 0.000 1.048 27 K CA 1.724 57.959 56.287 -0.088 0.000 0.930 27 K CB -0.817 31.619 32.500 -0.108 0.000 0.716 27 K HN 0.514 nan 8.250 nan 0.000 0.444 28 S N 0.395 116.071 115.700 -0.040 0.000 2.423 28 S HA -0.098 4.356 4.470 -0.026 0.000 0.231 28 S C 2.078 176.689 174.600 0.019 0.000 1.014 28 S CA 1.325 59.522 58.200 -0.005 0.000 0.965 28 S CB -0.449 62.761 63.200 0.016 0.000 0.785 28 S HN 0.133 nan 8.310 nan 0.000 0.495 29 V N -1.865 118.054 119.914 0.009 0.000 2.911 29 V HA 0.448 4.552 4.120 -0.026 0.000 0.237 29 V C 0.914 176.939 176.094 -0.115 0.000 1.156 29 V CA -0.598 61.666 62.300 -0.059 0.000 1.180 29 V CB -0.729 30.992 31.823 -0.169 0.000 0.932 29 V HN 0.287 nan 8.190 nan 0.000 0.483 30 I N 4.179 124.657 120.570 -0.153 0.000 2.710 30 I HA 0.244 4.399 4.170 -0.026 0.000 0.286 30 I C -1.761 174.329 176.117 -0.044 0.000 1.181 30 I CA -1.868 59.371 61.300 -0.103 0.000 1.430 30 I CB 0.016 37.962 38.000 -0.091 0.000 1.367 30 I HN 0.308 nan 8.210 nan 0.000 0.577 31 P HA 0.096 nan 4.420 nan 0.000 0.270 31 P C 0.625 177.915 177.300 -0.015 0.000 1.223 31 P CA -0.234 62.861 63.100 -0.009 0.000 0.785 31 P CB 0.469 32.171 31.700 0.004 0.000 0.923 32 S N 1.198 116.890 115.700 -0.013 0.000 2.407 32 S HA -0.240 4.215 4.470 -0.026 0.000 0.235 32 S C 1.083 175.675 174.600 -0.014 0.000 1.036 32 S CA 2.149 60.340 58.200 -0.016 0.000 1.013 32 S CB -0.944 62.249 63.200 -0.012 0.000 0.820 32 S HN 0.719 nan 8.310 nan 0.000 0.476 33 D N 0.847 121.243 120.400 -0.008 0.000 2.354 33 D HA 0.258 4.883 4.640 -0.026 0.000 0.209 33 D C 1.121 177.419 176.300 -0.003 0.000 1.015 33 D CA 0.347 54.345 54.000 -0.004 0.000 0.867 33 D CB -0.490 40.311 40.800 0.001 0.000 0.933 33 D HN 0.356 nan 8.370 nan 0.000 0.520 34 G N 1.074 109.870 108.800 -0.006 0.000 2.611 34 G HA2 0.354 4.298 3.960 -0.026 0.000 0.273 34 G HA3 0.354 4.298 3.960 -0.026 0.000 0.273 34 G C -2.201 172.693 174.900 -0.011 0.000 1.305 34 G CA -1.064 44.034 45.100 -0.004 0.000 1.010 34 G HN 0.048 nan 8.290 nan 0.000 0.509 35 P HA 0.245 nan 4.420 nan 0.000 0.278 35 P C -0.498 176.778 177.300 -0.040 0.000 1.238 35 P CA -0.148 62.945 63.100 -0.011 0.000 0.794 35 P CB 1.544 33.247 31.700 0.004 0.000 0.955 36 S N 0.724 116.393 115.700 -0.052 0.000 2.627 36 S HA 0.605 5.059 4.470 -0.026 0.000 0.283 36 S C -0.619 173.913 174.600 -0.113 0.000 1.127 36 S CA -0.779 57.362 58.200 -0.099 0.000 0.863 36 S CB 1.059 64.208 63.200 -0.085 0.000 1.121 36 S HN 0.193 nan 8.310 nan 0.000 0.479 37 V N 1.065 120.859 119.914 -0.199 0.000 2.472 37 V HA 0.852 4.956 4.120 -0.026 0.000 0.290 37 V C 0.406 176.432 176.094 -0.114 0.000 1.037 37 V CA -0.378 61.806 62.300 -0.194 0.000 0.908 37 V CB 1.003 32.535 31.823 -0.485 0.000 0.985 37 V HN 1.259 nan 8.190 nan 0.000 0.454 38 A N 3.017 125.819 122.820 -0.030 0.000 2.380 38 A HA 0.767 5.071 4.320 -0.026 0.000 0.315 38 A C -0.777 176.832 177.584 0.041 0.000 1.101 38 A CA -0.418 51.612 52.037 -0.012 0.000 0.771 38 A CB 1.497 20.494 19.000 -0.005 0.000 1.287 38 A HN 0.840 nan 8.150 nan 0.000 0.436 39 c N 1.617 120.238 118.600 0.035 0.000 2.340 39 c HA 0.653 5.207 4.570 -0.026 0.000 0.323 39 c C -0.090 174.031 174.090 0.051 0.000 1.260 39 c CA -0.564 55.811 56.329 0.076 0.000 1.464 39 c CB 0.388 42.931 42.510 0.055 0.000 2.156 39 c HN 0.614 nan 8.230 nan 0.000 0.476 40 V N 3.730 123.682 119.914 0.063 0.000 2.513 40 V HA 0.511 4.615 4.120 -0.026 0.000 0.299 40 V C -0.052 176.061 176.094 0.031 0.000 1.035 40 V CA -0.631 61.686 62.300 0.028 0.000 0.889 40 V CB 1.699 33.527 31.823 0.008 0.000 0.988 40 V HN 0.790 nan 8.190 nan 0.000 0.440 41 K N 4.167 124.574 120.400 0.012 0.000 2.274 41 K HA 0.570 4.874 4.320 -0.026 0.000 0.262 41 K C -0.845 175.749 176.600 -0.011 0.000 0.961 41 K CA -0.727 55.562 56.287 0.003 0.000 0.833 41 K CB 1.064 33.559 32.500 -0.007 0.000 1.102 41 K HN 0.523 nan 8.250 nan 0.000 0.436 42 K N 1.403 121.792 120.400 -0.019 0.000 2.349 42 K HA 0.458 4.762 4.320 -0.026 0.000 0.243 42 K C 0.040 176.611 176.600 -0.049 0.000 1.058 42 K CA -0.635 55.635 56.287 -0.029 0.000 0.871 42 K CB 1.693 34.179 32.500 -0.024 0.000 1.337 42 K HN 0.607 nan 8.250 nan 0.000 0.469 43 A N -0.060 122.732 122.820 -0.048 0.000 2.220 43 A HA 0.134 4.438 4.320 -0.026 0.000 0.211 43 A C 0.239 177.775 177.584 -0.081 0.000 1.176 43 A CA 0.673 52.675 52.037 -0.059 0.000 0.834 43 A CB 0.013 18.990 19.000 -0.038 0.000 0.868 43 A HN 0.605 nan 8.150 nan 0.000 0.488 44 S N -3.214 112.438 115.700 -0.081 0.000 2.570 44 S HA 0.530 4.984 4.470 -0.026 0.000 0.270 44 S C 0.153 174.712 174.600 -0.068 0.000 1.149 44 S CA -0.550 57.596 58.200 -0.091 0.000 0.837 44 S CB 0.246 63.444 63.200 -0.003 0.000 1.124 44 S HN 0.074 nan 8.310 nan 0.000 0.465 45 Y N 0.963 121.293 120.300 0.050 0.000 2.165 45 Y HA -0.029 4.506 4.550 -0.025 0.000 0.286 45 Y C 2.171 178.093 175.900 0.037 0.000 1.155 45 Y CA 1.641 59.773 58.100 0.054 0.000 1.164 45 Y CB -0.747 37.760 38.460 0.078 0.000 0.978 45 Y HN 0.564 nan 8.280 nan 0.000 0.513 46 L N -0.657 120.678 121.223 0.187 0.000 2.083 46 L HA -0.215 4.109 4.340 -0.026 0.000 0.209 46 L C 1.888 178.794 176.870 0.061 0.000 1.083 46 L CA 1.301 56.207 54.840 0.109 0.000 0.752 46 L CB -0.519 41.594 42.059 0.090 0.000 0.899 46 L HN 0.133 nan 8.230 nan 0.000 0.433 47 D N -0.493 119.932 120.400 0.042 0.000 2.178 47 D HA -0.137 4.487 4.640 -0.026 0.000 0.202 47 D C 2.267 178.574 176.300 0.011 0.000 0.974 47 D CA 1.104 55.114 54.000 0.016 0.000 0.841 47 D CB -0.127 40.673 40.800 0.000 0.000 0.953 47 D HN 0.370 nan 8.370 nan 0.000 0.478 48 c N 0.355 118.969 118.600 0.023 0.000 2.466 48 c HA 0.028 4.582 4.570 -0.026 0.000 0.278 48 c C 2.841 176.934 174.090 0.004 0.000 1.288 48 c CA -0.227 56.109 56.329 0.011 0.000 1.722 48 c CB -0.792 41.737 42.510 0.032 0.000 2.017 48 c HN 0.330 nan 8.230 nan 0.000 0.488 49 I N 0.783 121.372 120.570 0.031 0.000 2.151 49 I HA -0.286 3.868 4.170 -0.026 0.000 0.243 49 I C 2.749 178.862 176.117 -0.007 0.000 1.080 49 I CA 1.696 63.005 61.300 0.016 0.000 1.339 49 I CB -0.464 37.559 38.000 0.038 0.000 1.039 49 I HN 0.401 nan 8.210 nan 0.000 0.409 50 R N 0.584 121.083 120.500 -0.003 0.000 2.075 50 R HA -0.073 4.252 4.340 -0.026 0.000 0.232 50 R C 2.460 178.748 176.300 -0.020 0.000 1.126 50 R CA 1.327 57.419 56.100 -0.013 0.000 0.963 50 R CB -0.525 29.771 30.300 -0.008 0.000 0.858 50 R HN 0.347 nan 8.270 nan 0.000 0.435 51 A N 1.617 124.425 122.820 -0.020 0.000 1.940 51 A HA -0.157 4.148 4.320 -0.026 0.000 0.219 51 A C 2.172 179.734 177.584 -0.037 0.000 1.176 51 A CA 1.299 53.320 52.037 -0.026 0.000 0.631 51 A CB -0.505 18.479 19.000 -0.027 0.000 0.814 51 A HN 0.179 nan 8.150 nan 0.000 0.446 52 I N -0.537 120.005 120.570 -0.046 0.000 2.163 52 I HA -0.227 3.927 4.170 -0.026 0.000 0.240 52 I C 2.983 179.072 176.117 -0.047 0.000 1.081 52 I CA 1.033 62.297 61.300 -0.059 0.000 1.353 52 I CB -0.508 37.445 38.000 -0.078 0.000 1.054 52 I HN 0.344 nan 8.210 nan 0.000 0.407 53 A N 0.853 123.650 122.820 -0.039 0.000 1.978 53 A HA -0.131 4.174 4.320 -0.026 0.000 0.220 53 A C 2.337 179.902 177.584 -0.032 0.000 1.170 53 A CA 1.821 53.837 52.037 -0.036 0.000 0.636 53 A CB -0.670 18.308 19.000 -0.037 0.000 0.810 53 A HN 0.459 nan 8.150 nan 0.000 0.448 54 A N -1.313 121.489 122.820 -0.030 0.000 2.238 54 A HA 0.220 4.524 4.320 -0.026 0.000 0.208 54 A C 0.988 178.556 177.584 -0.026 0.000 1.177 54 A CA 0.894 52.916 52.037 -0.026 0.000 0.804 54 A CB -0.571 18.416 19.000 -0.023 0.000 0.823 54 A HN 0.766 nan 8.150 nan 0.000 0.482 55 N N -0.753 117.929 118.700 -0.030 0.000 2.776 55 N HA -0.172 4.553 4.740 -0.026 0.000 0.249 55 N C 0.227 175.720 175.510 -0.028 0.000 1.111 55 N CA 1.447 54.480 53.050 -0.030 0.000 0.711 55 N CB -1.657 36.816 38.487 -0.024 0.000 1.065 55 N HN 0.712 nan 8.380 nan 0.000 0.556 56 E N -1.350 118.832 120.200 -0.031 0.000 2.498 56 E HA 0.454 4.788 4.350 -0.026 0.000 0.203 56 E C 0.245 176.825 176.600 -0.034 0.000 1.013 56 E CA 0.594 56.977 56.400 -0.028 0.000 0.927 56 E CB 0.532 30.218 29.700 -0.023 0.000 1.012 56 E HN 0.483 nan 8.360 nan 0.000 0.482 57 A N 0.169 122.961 122.820 -0.048 0.000 2.599 57 A HA 0.374 4.679 4.320 -0.026 0.000 0.290 57 A C -0.999 176.530 177.584 -0.091 0.000 1.101 57 A CA -0.702 51.294 52.037 -0.068 0.000 0.674 57 A CB 1.094 20.046 19.000 -0.080 0.000 1.277 57 A HN -0.037 nan 8.150 nan 0.000 0.419 58 D N -0.565 119.755 120.400 -0.133 0.000 2.461 58 D HA 0.417 5.041 4.640 -0.026 0.000 0.266 58 D C 0.544 176.696 176.300 -0.245 0.000 1.085 58 D CA 1.277 55.190 54.000 -0.145 0.000 0.887 58 D CB 0.991 41.733 40.800 -0.097 0.000 1.309 58 D HN 0.847 nan 8.370 nan 0.000 0.498 59 A N 0.763 123.309 122.820 -0.457 0.000 2.475 59 A HA 0.664 4.969 4.320 -0.026 0.000 0.301 59 A C -1.362 175.591 177.584 -1.052 0.000 1.059 59 A CA -0.649 50.935 52.037 -0.756 0.000 0.710 59 A CB 2.608 20.973 19.000 -1.059 0.000 1.288 59 A HN -0.048 nan 8.150 nan 0.000 0.408 60 V N 1.076 120.603 119.914 -0.645 0.000 2.969 60 V HA 0.681 4.785 4.120 -0.026 0.000 0.304 60 V C -0.800 175.290 176.094 -0.006 0.000 1.192 60 V CA -0.235 61.889 62.300 -0.295 0.000 0.962 60 V CB 2.578 34.348 31.823 -0.087 0.000 1.045 60 V HN 1.074 nan 8.190 nan 0.000 0.428 61 T N 7.649 122.325 114.554 0.203 0.000 2.767 61 T HA 0.753 5.088 4.350 -0.026 0.000 0.284 61 T C -0.434 174.174 174.700 -0.155 0.000 0.973 61 T CA -0.231 61.907 62.100 0.062 0.000 0.996 61 T CB 0.921 69.885 68.868 0.161 0.000 0.927 61 T HN 0.539 nan 8.240 nan 0.000 0.456 62 L N 1.586 122.677 121.223 -0.220 0.000 2.303 62 L HA 0.597 4.921 4.340 -0.026 0.000 0.256 62 L C -0.277 176.598 176.870 0.007 0.000 1.034 62 L CA -1.392 53.357 54.840 -0.152 0.000 0.832 62 L CB 1.736 43.743 42.059 -0.086 0.000 1.403 62 L HN 0.459 nan 8.230 nan 0.000 0.419 63 D N -0.100 120.328 120.400 0.045 0.000 2.348 63 D HA 0.263 4.887 4.640 -0.026 0.000 0.249 63 D C 0.727 177.077 176.300 0.083 0.000 1.110 63 D CA 0.057 54.141 54.000 0.139 0.000 0.967 63 D CB 1.804 42.662 40.800 0.097 0.000 1.139 63 D HN 0.654 nan 8.370 nan 0.000 0.466 64 A N 1.208 124.069 122.820 0.068 0.000 1.927 64 A HA -0.166 4.138 4.320 -0.026 0.000 0.220 64 A C 2.006 179.697 177.584 0.178 0.000 1.185 64 A CA 2.369 54.404 52.037 -0.004 0.000 0.639 64 A CB -1.056 17.759 19.000 -0.308 0.000 0.820 64 A HN 0.651 nan 8.150 nan 0.000 0.451 65 G N -0.852 108.107 108.800 0.265 0.000 2.422 65 G HA2 -0.048 3.896 3.960 -0.026 0.000 0.218 65 G HA3 -0.048 3.896 3.960 -0.026 0.000 0.218 65 G C 1.480 176.543 174.900 0.272 0.000 1.140 65 G CA 1.013 46.305 45.100 0.320 0.000 0.775 65 G HN 0.440 nan 8.290 nan 0.000 0.545 66 L N 0.082 121.400 121.223 0.158 0.000 2.270 66 L HA 0.083 4.407 4.340 -0.026 0.000 0.210 66 L C 2.838 179.788 176.870 0.133 0.000 1.104 66 L CA 0.060 54.966 54.840 0.109 0.000 0.804 66 L CB 0.018 42.057 42.059 -0.033 0.000 0.937 66 L HN 0.047 nan 8.230 nan 0.000 0.450 67 V N -0.936 119.067 119.914 0.148 0.000 2.343 67 V HA -0.334 3.770 4.120 -0.026 0.000 0.247 67 V C 2.207 178.440 176.094 0.233 0.000 1.051 67 V CA 1.861 64.256 62.300 0.158 0.000 1.036 67 V CB -0.610 31.305 31.823 0.154 0.000 0.654 67 V HN 0.455 nan 8.190 nan 0.000 0.451 68 Y N 1.368 121.774 120.300 0.177 0.000 2.145 68 Y HA -0.242 4.293 4.550 -0.025 0.000 0.286 68 Y C 2.387 178.469 175.900 0.305 0.000 1.145 68 Y CA 2.009 60.253 58.100 0.241 0.000 1.148 68 Y CB -0.447 38.159 38.460 0.244 0.000 0.981 68 Y HN 0.302 nan 8.280 nan 0.000 0.507 69 D N 0.238 120.724 120.400 0.144 0.000 2.106 69 D HA -0.232 4.393 4.640 -0.026 0.000 0.191 69 D C 2.323 178.609 176.300 -0.024 0.000 0.997 69 D CA 1.799 55.811 54.000 0.020 0.000 0.834 69 D CB -0.751 40.112 40.800 0.105 0.000 0.956 69 D HN 0.476 nan 8.370 nan 0.000 0.448 70 A N 0.147 122.994 122.820 0.046 0.000 1.986 70 A HA -0.235 4.069 4.320 -0.026 0.000 0.220 70 A C 2.166 179.758 177.584 0.014 0.000 1.171 70 A CA 1.746 53.801 52.037 0.031 0.000 0.640 70 A CB -1.037 17.996 19.000 0.055 0.000 0.811 70 A HN 0.503 nan 8.150 nan 0.000 0.451 71 Y N 0.328 120.570 120.300 -0.096 0.000 2.184 71 Y HA 0.180 4.715 4.550 -0.024 0.000 0.290 71 Y C 0.715 176.528 175.900 -0.144 0.000 1.129 71 Y CA 0.226 58.264 58.100 -0.103 0.000 1.144 71 Y CB -0.495 37.916 38.460 -0.081 0.000 0.995 71 Y HN 0.164 nan 8.280 nan 0.000 0.513 72 L N 1.735 122.525 121.223 -0.723 0.000 2.517 72 L HA 0.028 4.353 4.340 -0.026 0.000 0.294 72 L C 0.792 177.399 176.870 -0.437 0.000 1.264 72 L CA 0.175 54.571 54.840 -0.739 0.000 0.839 72 L CB -0.187 41.606 42.059 -0.443 0.000 1.098 72 L HN 0.387 nan 8.230 nan 0.000 0.525 73 A N 3.444 126.051 122.820 -0.355 0.000 2.322 73 A HA 0.427 4.731 4.320 -0.026 0.000 0.269 73 A C -1.334 176.162 177.584 -0.146 0.000 1.094 73 A CA -1.043 50.867 52.037 -0.211 0.000 0.807 73 A CB -0.020 18.879 19.000 -0.169 0.000 1.047 73 A HN 0.703 nan 8.150 nan 0.000 0.487 74 P HA 0.019 nan 4.420 nan 0.000 0.253 74 P C 0.220 177.465 177.300 -0.091 0.000 1.260 74 P CA 0.269 63.315 63.100 -0.090 0.000 0.800 74 P CB -0.048 31.616 31.700 -0.060 0.000 1.162 75 N N 1.606 120.242 118.700 -0.107 0.000 2.047 75 N HA -0.110 4.614 4.740 -0.026 0.000 0.193 75 N C 0.290 175.746 175.510 -0.091 0.000 1.055 75 N CA 0.745 53.743 53.050 -0.087 0.000 0.847 75 N CB -0.489 37.950 38.487 -0.081 0.000 1.038 75 N HN -0.032 nan 8.380 nan 0.000 0.427 76 N N 0.352 118.971 118.700 -0.135 0.000 2.758 76 N HA -0.149 4.575 4.740 -0.026 0.000 0.248 76 N C -1.267 174.224 175.510 -0.032 0.000 1.076 76 N CA 0.607 53.595 53.050 -0.103 0.000 0.696 76 N CB -1.611 36.823 38.487 -0.088 0.000 0.979 76 N HN 0.300 nan 8.380 nan 0.000 0.550 77 L N 0.160 121.379 121.223 -0.007 0.000 2.344 77 L HA 0.462 4.787 4.340 -0.026 0.000 0.272 77 L C 0.923 177.824 176.870 0.051 0.000 1.035 77 L CA -0.757 54.089 54.840 0.009 0.000 0.807 77 L CB 1.273 43.329 42.059 -0.004 0.000 1.237 77 L HN 0.114 nan 8.230 nan 0.000 0.442 78 K N 1.488 121.903 120.400 0.025 0.000 2.281 78 K HA 0.650 4.954 4.320 -0.026 0.000 0.242 78 K C -2.843 173.738 176.600 -0.031 0.000 0.971 78 K CA -2.023 54.276 56.287 0.020 0.000 0.834 78 K CB 1.841 34.346 32.500 0.008 0.000 1.181 78 K HN 0.179 nan 8.250 nan 0.000 0.435 79 P HA -0.034 nan 4.420 nan 0.000 0.276 79 P C 0.391 177.578 177.300 -0.189 0.000 1.235 79 P CA -0.463 62.531 63.100 -0.176 0.000 0.772 79 P CB 1.372 32.820 31.700 -0.420 0.000 0.871 80 V N 1.683 121.535 119.914 -0.103 0.000 3.371 80 V HA 0.252 4.356 4.120 -0.026 0.000 0.246 80 V C 0.393 176.477 176.094 -0.016 0.000 1.303 80 V CA 0.411 62.672 62.300 -0.064 0.000 1.156 80 V CB 0.381 32.200 31.823 -0.007 0.000 0.929 80 V HN 0.201 nan 8.190 nan 0.000 0.459 81 V N 1.009 120.964 119.914 0.068 0.000 2.789 81 V HA 0.931 5.036 4.120 -0.026 0.000 0.311 81 V C -0.096 176.144 176.094 0.244 0.000 1.073 81 V CA -0.130 62.287 62.300 0.195 0.000 0.921 81 V CB 1.411 33.434 31.823 0.333 0.000 1.009 81 V HN 0.650 nan 8.190 nan 0.000 0.426 82 A N 2.556 125.556 122.820 0.301 0.000 2.337 82 A HA 0.805 5.109 4.320 -0.026 0.000 0.331 82 A C -0.489 177.328 177.584 0.389 0.000 1.137 82 A CA -0.628 51.592 52.037 0.304 0.000 0.807 82 A CB 1.175 20.302 19.000 0.213 0.000 1.250 82 A HN 0.840 nan 8.150 nan 0.000 0.468 83 E N 0.482 120.842 120.200 0.267 0.000 2.227 83 E HA 0.506 4.840 4.350 -0.026 0.000 0.282 83 E C -1.112 175.360 176.600 -0.214 0.000 1.015 83 E CA -0.187 56.164 56.400 -0.081 0.000 0.823 83 E CB 0.880 30.548 29.700 -0.054 0.000 1.081 83 E HN 0.513 nan 8.360 nan 0.000 0.396 84 F N 1.661 121.276 119.950 -0.558 0.000 2.575 84 F HA 0.675 5.187 4.527 -0.026 0.000 0.330 84 F C -1.164 174.108 175.800 -0.880 0.000 1.056 84 F CA -0.842 56.903 58.000 -0.425 0.000 0.964 84 F CB 0.674 39.607 39.000 -0.112 0.000 1.258 84 F HN 0.289 nan 8.300 nan 0.000 0.484 85 Y N -0.446 119.920 120.300 0.110 0.000 2.705 85 Y HA 0.711 5.245 4.550 -0.026 0.000 0.332 85 Y C 0.981 176.999 175.900 0.196 0.000 1.157 85 Y CA -0.765 57.270 58.100 -0.109 0.000 1.091 85 Y CB 1.233 39.581 38.460 -0.186 0.000 1.301 85 Y HN 1.014 nan 8.280 nan 0.000 0.488 86 G N 0.887 109.885 108.800 0.330 0.000 4.163 86 G HA2 -0.137 3.807 3.960 -0.026 0.000 0.300 86 G HA3 -0.137 3.807 3.960 -0.026 0.000 0.300 86 G C -0.059 175.094 174.900 0.421 0.000 1.488 86 G CA 0.452 45.765 45.100 0.355 0.000 1.052 86 G HN 1.589 nan 8.290 nan 0.000 0.687 87 S N -0.047 115.848 115.700 0.325 0.000 2.565 87 S HA 0.626 5.080 4.470 -0.026 0.000 0.269 87 S C 0.544 175.232 174.600 0.146 0.000 1.153 87 S CA 0.449 58.756 58.200 0.178 0.000 0.835 87 S CB 1.821 65.064 63.200 0.071 0.000 1.122 87 S HN 1.208 nan 8.310 nan 0.000 0.462 88 K N 0.624 121.077 120.400 0.089 0.000 2.504 88 K HA 0.043 4.347 4.320 -0.026 0.000 0.195 88 K C 0.451 176.998 176.600 -0.088 0.000 1.036 88 K CA 0.959 57.209 56.287 -0.062 0.000 0.984 88 K CB -0.170 32.340 32.500 0.016 0.000 0.788 88 K HN 0.551 nan 8.250 nan 0.000 0.488 89 E N 1.622 121.805 120.200 -0.028 0.000 2.038 89 E HA -0.048 4.286 4.350 -0.026 0.000 0.190 89 E C 0.003 176.591 176.600 -0.020 0.000 0.967 89 E CA 1.034 57.420 56.400 -0.023 0.000 0.816 89 E CB 0.004 29.701 29.700 -0.005 0.000 0.784 89 E HN 0.206 nan 8.360 nan 0.000 0.456 90 D N 1.158 121.565 120.400 0.012 0.000 2.483 90 D HA 0.183 4.807 4.640 -0.026 0.000 0.281 90 D C -2.650 173.699 176.300 0.081 0.000 1.174 90 D CA -2.434 51.589 54.000 0.037 0.000 0.938 90 D CB 0.729 41.558 40.800 0.048 0.000 1.002 90 D HN -0.080 nan 8.370 nan 0.000 0.501 91 P HA 0.258 nan 4.420 nan 0.000 0.292 91 P C -0.909 176.503 177.300 0.186 0.000 1.283 91 P CA -0.691 62.489 63.100 0.134 0.000 0.835 91 P CB 1.520 33.136 31.700 -0.139 0.000 1.017 92 Q N 1.470 121.442 119.800 0.287 0.000 2.282 92 Q HA 0.387 4.711 4.340 -0.026 0.000 0.260 92 Q C 0.807 177.000 176.000 0.321 0.000 0.964 92 Q CA -0.316 55.657 55.803 0.284 0.000 0.880 92 Q CB 1.432 30.337 28.738 0.277 0.000 1.286 92 Q HN 0.541 nan 8.270 nan 0.000 0.445 93 T N -2.751 111.898 114.554 0.159 0.000 2.958 93 T HA 0.351 4.686 4.350 -0.026 0.000 0.256 93 T C 0.289 174.727 174.700 -0.437 0.000 0.983 93 T CA 0.123 62.189 62.100 -0.058 0.000 0.924 93 T CB 0.211 68.927 68.868 -0.253 0.000 1.136 93 T HN 0.269 nan 8.240 nan 0.000 0.506 94 F N 1.797 121.694 119.950 -0.089 0.000 2.594 94 F HA 0.723 5.239 4.527 -0.019 0.000 0.335 94 F C -0.485 175.121 175.800 -0.324 0.000 1.058 94 F CA -1.688 56.096 58.000 -0.360 0.000 0.981 94 F CB 1.361 39.983 39.000 -0.630 0.000 1.289 94 F HN 0.186 nan 8.300 nan 0.000 0.490 95 Y N -1.256 118.891 120.300 -0.256 0.000 2.605 95 Y HA 0.755 5.288 4.550 -0.029 0.000 0.343 95 Y C -2.173 173.469 175.900 -0.431 0.000 1.036 95 Y CA -2.457 55.542 58.100 -0.168 0.000 1.065 95 Y CB 0.804 39.261 38.460 -0.006 0.000 1.288 95 Y HN 0.470 nan 8.280 nan 0.000 0.481 96 Y N 1.169 121.633 120.300 0.273 0.000 2.341 96 Y HA 0.718 5.271 4.550 0.004 0.000 0.338 96 Y C -0.046 176.066 175.900 0.353 0.000 0.965 96 Y CA -1.212 56.960 58.100 0.119 0.000 1.108 96 Y CB 2.112 40.549 38.460 -0.039 0.000 1.180 96 Y HN 0.949 nan 8.280 nan 0.000 0.458 97 A N 3.886 126.965 122.820 0.433 0.000 2.350 97 A HA 0.594 4.898 4.320 -0.026 0.000 0.293 97 A C -0.236 177.575 177.584 0.379 0.000 1.231 97 A CA -0.443 51.842 52.037 0.413 0.000 0.883 97 A CB -0.676 18.532 19.000 0.346 0.000 1.133 97 A HN 0.663 nan 8.150 nan 0.000 0.533 98 V N -0.207 119.914 119.914 0.346 0.000 2.919 98 V HA 0.926 5.030 4.120 -0.026 0.000 0.316 98 V C 0.177 176.442 176.094 0.284 0.000 1.077 98 V CA -0.583 61.897 62.300 0.301 0.000 0.977 98 V CB 1.654 33.624 31.823 0.244 0.000 1.039 98 V HN 1.319 nan 8.190 nan 0.000 0.441 99 A N 2.898 125.870 122.820 0.253 0.000 2.316 99 A HA 0.748 5.052 4.320 -0.026 0.000 0.324 99 A C -0.383 177.241 177.584 0.066 0.000 1.375 99 A CA -0.536 51.617 52.037 0.193 0.000 0.882 99 A CB 0.363 19.556 19.000 0.321 0.000 1.152 99 A HN 1.169 nan 8.150 nan 0.000 0.512 100 V N 3.300 123.219 119.914 0.009 0.000 2.498 100 V HA 0.558 4.662 4.120 -0.026 0.000 0.279 100 V C 0.510 176.603 176.094 -0.001 0.000 1.048 100 V CA -0.245 62.079 62.300 0.040 0.000 0.967 100 V CB 0.741 32.626 31.823 0.103 0.000 0.988 100 V HN 0.912 nan 8.190 nan 0.000 0.473 101 V N 1.540 121.487 119.914 0.055 0.000 3.167 101 V HA 0.677 4.782 4.120 -0.026 0.000 0.310 101 V C -0.541 175.578 176.094 0.041 0.000 1.207 101 V CA -1.374 60.938 62.300 0.021 0.000 1.059 101 V CB 1.981 33.773 31.823 -0.051 0.000 1.079 101 V HN 0.707 nan 8.190 nan 0.000 0.446 102 K N 0.608 120.955 120.400 -0.088 0.000 2.174 102 K HA 0.427 4.731 4.320 -0.026 0.000 0.275 102 K C -0.207 176.243 176.600 -0.250 0.000 1.015 102 K CA -0.652 55.476 56.287 -0.265 0.000 0.933 102 K CB 0.898 33.217 32.500 -0.301 0.000 1.025 102 K HN 0.724 nan 8.250 nan 0.000 0.463 103 K N 2.872 123.109 120.400 -0.271 0.000 2.473 103 K HA -0.145 4.159 4.320 -0.026 0.000 0.277 103 K C -0.738 175.756 176.600 -0.177 0.000 1.052 103 K CA 1.170 57.347 56.287 -0.183 0.000 1.114 103 K CB -0.094 32.310 32.500 -0.160 0.000 0.869 103 K HN 0.627 nan 8.250 nan 0.000 0.481 104 D N 2.269 122.568 120.400 -0.169 0.000 2.800 104 D HA -0.158 4.466 4.640 -0.026 0.000 0.232 104 D C -0.420 175.774 176.300 -0.177 0.000 1.137 104 D CA 1.261 55.167 54.000 -0.156 0.000 0.718 104 D CB -1.083 39.653 40.800 -0.107 0.000 1.084 104 D HN 0.636 nan 8.370 nan 0.000 0.432 105 S N -0.984 114.551 115.700 -0.277 0.000 2.650 105 S HA 0.314 4.768 4.470 -0.026 0.000 0.219 105 S C 1.629 176.094 174.600 -0.225 0.000 0.960 105 S CA 0.379 58.435 58.200 -0.240 0.000 0.925 105 S CB 0.841 63.885 63.200 -0.259 0.000 0.775 105 S HN 0.722 nan 8.310 nan 0.000 0.525 106 G N 1.646 110.300 108.800 -0.244 0.000 2.273 106 G HA2 -0.228 3.716 3.960 -0.026 0.000 0.280 106 G HA3 -0.228 3.716 3.960 -0.026 0.000 0.280 106 G C -0.248 174.655 174.900 0.005 0.000 1.047 106 G CA 0.495 45.533 45.100 -0.103 0.000 0.869 106 G HN 1.024 nan 8.290 nan 0.000 0.502 107 F N -2.997 116.949 119.950 -0.007 0.000 2.678 107 F HA 0.828 5.343 4.527 -0.020 0.000 0.308 107 F C -0.590 175.221 175.800 0.018 0.000 1.118 107 F CA -1.834 56.168 58.000 0.003 0.000 0.959 107 F CB 0.886 39.887 39.000 0.002 0.000 1.305 107 F HN 0.074 nan 8.300 nan 0.000 0.443 108 Q N 1.636 121.603 119.800 0.279 0.000 2.333 108 Q HA 0.384 4.708 4.340 -0.026 0.000 0.266 108 Q C 0.881 177.043 176.000 0.271 0.000 1.053 108 Q CA -1.062 54.861 55.803 0.200 0.000 0.890 108 Q CB 1.746 30.550 28.738 0.110 0.000 1.337 108 Q HN 1.003 nan 8.270 nan 0.000 0.474 109 M N 2.175 121.903 119.600 0.214 0.000 2.108 109 M HA -0.253 4.211 4.480 -0.026 0.000 0.257 109 M C 1.251 177.669 176.300 0.197 0.000 1.071 109 M CA 2.183 57.617 55.300 0.224 0.000 1.093 109 M CB -0.578 32.123 32.600 0.168 0.000 1.345 109 M HN 0.706 nan 8.290 nan 0.000 0.403 110 N N -0.562 118.226 118.700 0.147 0.000 2.520 110 N HA -0.160 4.564 4.740 -0.026 0.000 0.185 110 N C 0.636 176.210 175.510 0.106 0.000 1.068 110 N CA 1.080 54.200 53.050 0.116 0.000 0.911 110 N CB -0.731 37.805 38.487 0.082 0.000 0.961 110 N HN 0.637 nan 8.380 nan 0.000 0.446 111 Q N -0.230 119.646 119.800 0.125 0.000 2.175 111 Q HA 0.333 4.657 4.340 -0.026 0.000 0.225 111 Q C 1.140 177.124 176.000 -0.027 0.000 0.837 111 Q CA -0.253 55.590 55.803 0.067 0.000 1.032 111 Q CB 0.452 29.265 28.738 0.125 0.000 1.137 111 Q HN 0.282 nan 8.270 nan 0.000 0.483 112 L N 0.331 121.576 121.223 0.037 0.000 2.275 112 L HA -0.042 4.282 4.340 -0.026 0.000 0.215 112 L C 1.312 177.921 176.870 -0.436 0.000 1.119 112 L CA 0.590 55.425 54.840 -0.008 0.000 0.790 112 L CB -0.074 42.230 42.059 0.408 0.000 0.919 112 L HN 0.242 nan 8.230 nan 0.000 0.443 113 R N 0.219 120.256 120.500 -0.771 0.000 2.570 113 R HA 0.140 4.465 4.340 -0.026 0.000 0.277 113 R C 0.993 176.905 176.300 -0.647 0.000 1.039 113 R CA 0.970 56.292 56.100 -1.295 0.000 1.065 113 R CB 0.274 29.980 30.300 -0.990 0.000 0.964 113 R HN 0.264 nan 8.270 nan 0.000 0.428 114 G N 2.538 110.996 108.800 -0.569 0.000 2.159 114 G HA2 -0.228 3.716 3.960 -0.026 0.000 0.256 114 G HA3 -0.228 3.716 3.960 -0.026 0.000 0.256 114 G C -0.247 174.542 174.900 -0.184 0.000 0.977 114 G CA 0.271 45.203 45.100 -0.280 0.000 0.652 114 G HN 0.508 nan 8.290 nan 0.000 0.531 115 K N -0.070 120.242 120.400 -0.146 0.000 2.267 115 K HA 0.667 4.971 4.320 -0.026 0.000 0.236 115 K C 0.430 177.081 176.600 0.084 0.000 1.030 115 K CA -0.550 55.661 56.287 -0.128 0.000 0.930 115 K CB 0.761 33.041 32.500 -0.366 0.000 1.182 115 K HN 0.259 nan 8.250 nan 0.000 0.474 116 K N 0.772 121.149 120.400 -0.038 0.000 2.221 116 K HA 0.334 4.638 4.320 -0.026 0.000 0.258 116 K C -0.394 176.066 176.600 -0.234 0.000 0.944 116 K CA -0.543 55.710 56.287 -0.056 0.000 0.823 116 K CB 1.691 34.163 32.500 -0.046 0.000 1.113 116 K HN 0.699 nan 8.250 nan 0.000 0.431 117 S N 0.487 115.964 115.700 -0.371 0.000 2.532 117 S HA 0.571 5.025 4.470 -0.026 0.000 0.301 117 S C -0.466 173.983 174.600 -0.253 0.000 1.083 117 S CA -0.790 57.096 58.200 -0.523 0.000 1.025 117 S CB 0.994 63.584 63.200 -1.016 0.000 1.056 117 S HN 0.611 nan 8.310 nan 0.000 0.494 118 c N 3.454 121.835 118.600 -0.366 0.000 2.369 118 c HA 0.663 5.217 4.570 -0.026 0.000 0.322 118 c C -0.300 173.638 174.090 -0.253 0.000 1.258 118 c CA -0.618 55.591 56.329 -0.199 0.000 1.487 118 c CB -0.124 42.217 42.510 -0.281 0.000 2.165 118 c HN 0.924 nan 8.230 nan 0.000 0.483 119 H N 1.063 120.169 119.070 0.060 0.000 2.622 119 H HA 0.259 4.801 4.556 -0.024 0.000 0.363 119 H C 0.860 176.190 175.328 0.002 0.000 1.151 119 H CA -0.114 56.013 56.048 0.132 0.000 1.184 119 H CB 2.066 32.003 29.762 0.290 0.000 1.643 119 H HN 0.723 nan 8.280 nan 0.000 0.531 120 T N 0.144 114.694 114.554 -0.005 0.000 2.788 120 T HA 0.064 4.399 4.350 -0.026 0.000 0.268 120 T C 1.033 175.578 174.700 -0.257 0.000 1.044 120 T CA 0.746 62.669 62.100 -0.294 0.000 1.139 120 T CB 0.104 68.570 68.868 -0.671 0.000 0.867 120 T HN 0.777 nan 8.240 nan 0.000 0.454 121 G N 0.382 109.149 108.800 -0.055 0.000 2.433 121 G HA2 0.431 4.375 3.960 -0.026 0.000 0.306 121 G HA3 0.431 4.375 3.960 -0.026 0.000 0.306 121 G C -1.234 173.649 174.900 -0.029 0.000 1.627 121 G CA -0.930 44.167 45.100 -0.004 0.000 0.893 121 G HN 0.544 nan 8.290 nan 0.000 0.648 122 L N 2.027 123.125 121.223 -0.208 0.000 2.525 122 L HA 0.428 4.752 4.340 -0.026 0.000 0.278 122 L C 1.553 178.159 176.870 -0.440 0.000 1.218 122 L CA 2.213 56.641 54.840 -0.687 0.000 0.878 122 L CB 0.745 42.265 42.059 -0.897 0.000 1.127 122 L HN 2.169 nan 8.230 nan 0.000 0.492 123 G N 3.103 111.615 108.800 -0.480 0.000 2.176 123 G HA2 -0.261 3.683 3.960 -0.026 0.000 0.253 123 G HA3 -0.261 3.683 3.960 -0.026 0.000 0.253 123 G C 0.446 175.386 174.900 0.067 0.000 0.979 123 G CA 0.199 45.237 45.100 -0.103 0.000 0.641 123 G HN 0.643 nan 8.290 nan 0.000 0.530 124 R N 0.787 121.350 120.500 0.104 0.000 2.357 124 R HA 0.556 4.880 4.340 -0.026 0.000 0.296 124 R C 1.503 177.918 176.300 0.191 0.000 1.052 124 R CA 0.144 56.313 56.100 0.115 0.000 0.988 124 R CB 1.042 31.360 30.300 0.030 0.000 1.025 124 R HN 0.201 nan 8.270 nan 0.000 0.469 125 S N 2.235 118.046 115.700 0.185 0.000 2.398 125 S HA -0.279 4.175 4.470 -0.026 0.000 0.220 125 S C 1.995 176.732 174.600 0.227 0.000 1.038 125 S CA 1.770 60.106 58.200 0.227 0.000 1.080 125 S CB -0.314 63.073 63.200 0.313 0.000 1.039 125 S HN 0.808 nan 8.310 nan 0.000 0.419 126 A N 1.267 124.248 122.820 0.269 0.000 1.902 126 A HA 0.075 4.379 4.320 -0.026 0.000 0.217 126 A C 2.305 180.015 177.584 0.209 0.000 1.181 126 A CA 1.793 53.997 52.037 0.278 0.000 0.623 126 A CB -1.336 17.875 19.000 0.352 0.000 0.818 126 A HN 0.565 nan 8.150 nan 0.000 0.443 127 G N -3.042 105.859 108.800 0.169 0.000 2.511 127 G HA2 -0.007 3.938 3.960 -0.026 0.000 0.217 127 G HA3 -0.007 3.938 3.960 -0.026 0.000 0.217 127 G C 1.211 176.353 174.900 0.404 0.000 1.133 127 G CA 0.958 46.184 45.100 0.210 0.000 0.792 127 G HN 0.648 nan 8.290 nan 0.000 0.539 128 W N -0.256 121.095 121.300 0.086 0.000 5.014 128 W HA 0.058 4.703 4.660 -0.025 0.000 0.183 128 W C 1.381 177.881 176.519 -0.031 0.000 1.511 128 W CA 0.246 57.624 57.345 0.054 0.000 2.181 128 W CB -0.406 29.057 29.460 0.005 0.000 0.906 128 W HN 0.063 nan 8.180 nan 0.000 0.985 129 N N 1.869 120.692 118.700 0.204 0.000 2.091 129 N HA -0.211 4.513 4.740 -0.026 0.000 0.193 129 N C 1.656 177.084 175.510 -0.137 0.000 1.021 129 N CA 2.687 55.755 53.050 0.031 0.000 0.862 129 N CB -0.859 37.688 38.487 0.101 0.000 1.018 129 N HN 0.280 nan 8.380 nan 0.000 0.429 130 I N 1.162 121.680 120.570 -0.086 0.000 2.141 130 I HA -0.137 4.018 4.170 -0.026 0.000 0.236 130 I C -0.688 175.301 176.117 -0.214 0.000 1.071 130 I CA 0.956 62.183 61.300 -0.121 0.000 1.345 130 I CB -1.374 36.640 38.000 0.024 0.000 1.066 130 I HN 0.114 nan 8.210 nan 0.000 0.406 131 P HA -0.168 nan 4.420 nan 0.000 0.215 131 P C 1.838 178.846 177.300 -0.485 0.000 1.153 131 P CA 1.684 64.460 63.100 -0.541 0.000 0.853 131 P CB -0.103 30.818 31.700 -1.299 0.000 0.788 132 I N -0.002 120.246 120.570 -0.536 0.000 2.252 132 I HA -0.088 4.067 4.170 -0.026 0.000 0.245 132 I C 2.698 178.619 176.117 -0.327 0.000 1.102 132 I CA 1.714 62.686 61.300 -0.547 0.000 1.385 132 I CB -2.207 35.205 38.000 -0.980 0.000 1.064 132 I HN 0.013 nan 8.210 nan 0.000 0.414 133 G N 1.103 109.733 108.800 -0.283 0.000 2.421 133 G HA2 -0.178 3.766 3.960 -0.026 0.000 0.216 133 G HA3 -0.178 3.766 3.960 -0.026 0.000 0.216 133 G C 1.857 176.659 174.900 -0.162 0.000 1.171 133 G CA 0.336 45.307 45.100 -0.214 0.000 0.775 133 G HN 0.288 nan 8.290 nan 0.000 0.543 134 L N -0.294 120.815 121.223 -0.189 0.000 2.012 134 L HA -0.052 4.273 4.340 -0.026 0.000 0.210 134 L C 2.697 179.495 176.870 -0.120 0.000 1.073 134 L CA 0.860 55.614 54.840 -0.143 0.000 0.748 134 L CB -0.294 41.685 42.059 -0.133 0.000 0.891 134 L HN 0.182 nan 8.230 nan 0.000 0.431 135 L N -2.482 118.630 121.223 -0.185 0.000 2.558 135 L HA -0.105 4.219 4.340 -0.026 0.000 0.225 135 L C 2.116 178.801 176.870 -0.308 0.000 1.128 135 L CA -0.029 54.661 54.840 -0.249 0.000 0.868 135 L CB -0.508 41.318 42.059 -0.389 0.000 1.006 135 L HN 0.113 nan 8.230 nan 0.000 0.454 136 Y N 0.891 120.995 120.300 -0.326 0.000 1.980 136 Y HA -0.502 4.032 4.550 -0.028 0.000 0.249 136 Y C 2.570 178.323 175.900 -0.245 0.000 1.215 136 Y CA 2.115 60.041 58.100 -0.289 0.000 1.075 136 Y CB -0.782 37.551 38.460 -0.212 0.000 0.894 136 Y HN 0.195 nan 8.280 nan 0.000 0.503 137 c N 0.279 118.764 118.600 -0.191 0.000 2.430 137 c HA -0.125 4.429 4.570 -0.026 0.000 0.288 137 c C 2.017 175.970 174.090 -0.227 0.000 1.448 137 c CA 1.004 57.207 56.329 -0.210 0.000 1.784 137 c CB -1.318 41.171 42.510 -0.034 0.000 1.776 137 c HN 0.558 nan 8.230 nan 0.000 0.547 138 D N 0.408 120.651 120.400 -0.261 0.000 2.347 138 D HA 0.109 4.733 4.640 -0.026 0.000 0.213 138 D C 0.596 176.766 176.300 -0.216 0.000 0.985 138 D CA 0.311 54.208 54.000 -0.172 0.000 0.879 138 D CB -0.073 40.659 40.800 -0.113 0.000 0.919 138 D HN 0.445 nan 8.370 nan 0.000 0.526 139 L N 2.633 123.575 121.223 -0.468 0.000 2.416 139 L HA 0.216 4.540 4.340 -0.026 0.000 0.272 139 L C -1.827 174.923 176.870 -0.200 0.000 1.161 139 L CA -1.643 52.953 54.840 -0.407 0.000 0.845 139 L CB 0.269 41.986 42.059 -0.570 0.000 1.119 139 L HN -0.123 nan 8.230 nan 0.000 0.464 140 P HA 0.020 nan 4.420 nan 0.000 0.269 140 P C -0.712 176.537 177.300 -0.085 0.000 1.215 140 P CA -0.274 62.795 63.100 -0.051 0.000 0.780 140 P CB 0.706 32.400 31.700 -0.010 0.000 0.898 141 E N 2.271 122.433 120.200 -0.064 0.000 2.331 141 E HA 0.245 4.580 4.350 -0.026 0.000 0.272 141 E C -1.467 175.115 176.600 -0.030 0.000 1.036 141 E CA -1.240 55.126 56.400 -0.057 0.000 0.864 141 E CB -0.001 29.675 29.700 -0.041 0.000 1.035 141 E HN 0.469 nan 8.360 nan 0.000 0.408 142 P HA 0.296 nan 4.420 nan 0.000 0.276 142 P C -0.056 177.208 177.300 -0.059 0.000 1.261 142 P CA -0.407 62.676 63.100 -0.027 0.000 0.800 142 P CB 1.202 32.903 31.700 0.002 0.000 1.066 143 R N -0.502 119.958 120.500 -0.067 0.000 2.362 143 R HA 0.188 4.513 4.340 -0.026 0.000 0.227 143 R C 0.088 176.387 176.300 -0.002 0.000 0.905 143 R CA 0.012 56.045 56.100 -0.111 0.000 1.067 143 R CB 0.368 30.520 30.300 -0.245 0.000 1.078 143 R HN 0.288 nan 8.270 nan 0.000 0.516 144 K N 1.476 121.889 120.400 0.021 0.000 2.378 144 K HA 0.368 4.672 4.320 -0.026 0.000 0.252 144 K C -2.441 174.184 176.600 0.042 0.000 0.931 144 K CA -2.297 54.017 56.287 0.044 0.000 0.794 144 K CB 2.028 34.566 32.500 0.064 0.000 1.181 144 K HN -0.093 nan 8.250 nan 0.000 0.425 145 P HA 0.086 nan 4.420 nan 0.000 0.274 145 P C 0.875 178.151 177.300 -0.041 0.000 1.231 145 P CA -0.592 62.521 63.100 0.021 0.000 0.790 145 P CB 0.924 32.654 31.700 0.050 0.000 0.951 146 L N 2.232 123.463 121.223 0.013 0.000 2.042 146 L HA -0.201 4.123 4.340 -0.026 0.000 0.210 146 L C 2.329 179.184 176.870 -0.024 0.000 1.076 146 L CA 1.938 56.805 54.840 0.045 0.000 0.749 146 L CB -1.036 41.120 42.059 0.163 0.000 0.893 146 L HN 0.414 nan 8.230 nan 0.000 0.432 147 E N -0.574 119.544 120.200 -0.138 0.000 2.097 147 E HA -0.306 4.028 4.350 -0.026 0.000 0.196 147 E C 2.176 178.439 176.600 -0.562 0.000 1.000 147 E CA 1.565 57.776 56.400 -0.315 0.000 0.804 147 E CB -0.212 29.154 29.700 -0.557 0.000 0.740 147 E HN 0.484 nan 8.360 nan 0.000 0.454 148 K N 0.591 120.491 120.400 -0.833 0.000 2.057 148 K HA -0.121 4.183 4.320 -0.026 0.000 0.206 148 K C 2.183 178.716 176.600 -0.111 0.000 1.050 148 K CA 1.058 57.090 56.287 -0.425 0.000 0.935 148 K CB -0.088 32.334 32.500 -0.129 0.000 0.715 148 K HN 0.062 nan 8.250 nan 0.000 0.439 149 A N 0.720 123.476 122.820 -0.108 0.000 1.902 149 A HA -0.115 4.189 4.320 -0.026 0.000 0.217 149 A C 2.217 179.769 177.584 -0.053 0.000 1.181 149 A CA 1.622 53.610 52.037 -0.082 0.000 0.623 149 A CB -0.571 18.344 19.000 -0.142 0.000 0.818 149 A HN 0.178 nan 8.150 nan 0.000 0.443 150 V N -0.252 119.641 119.914 -0.034 0.000 2.427 150 V HA -0.200 3.904 4.120 -0.026 0.000 0.248 150 V C 3.022 179.254 176.094 0.228 0.000 1.051 150 V CA 1.740 64.078 62.300 0.062 0.000 1.048 150 V CB -1.195 30.678 31.823 0.084 0.000 0.666 150 V HN 0.607 nan 8.190 nan 0.000 0.456 151 A N 0.581 123.499 122.820 0.164 0.000 1.933 151 A HA -0.220 4.084 4.320 -0.026 0.000 0.218 151 A C 2.032 179.721 177.584 0.175 0.000 1.175 151 A CA 2.066 54.223 52.037 0.201 0.000 0.628 151 A CB -0.574 18.529 19.000 0.172 0.000 0.814 151 A HN 0.601 nan 8.150 nan 0.000 0.444 152 N N -1.340 117.429 118.700 0.115 0.000 2.300 152 N HA -0.044 4.680 4.740 -0.026 0.000 0.179 152 N C 1.343 176.882 175.510 0.050 0.000 1.016 152 N CA 1.006 54.101 53.050 0.076 0.000 0.876 152 N CB -0.535 37.980 38.487 0.046 0.000 0.979 152 N HN 0.509 nan 8.380 nan 0.000 0.432 153 F N 0.834 120.681 119.950 -0.171 0.000 2.102 153 F HA 0.037 4.546 4.527 -0.029 0.000 0.298 153 F C 0.319 175.872 175.800 -0.412 0.000 1.105 153 F CA 0.832 58.604 58.000 -0.381 0.000 1.239 153 F CB -0.144 38.477 39.000 -0.632 0.000 0.991 153 F HN -0.228 nan 8.300 nan 0.000 0.474 154 F N -0.112 119.894 119.950 0.093 0.000 2.378 154 F HA 0.226 4.735 4.527 -0.029 0.000 0.325 154 F C 1.575 177.371 175.800 -0.007 0.000 1.097 154 F CA -0.388 57.613 58.000 0.002 0.000 1.079 154 F CB 0.753 39.836 39.000 0.139 0.000 1.240 154 F HN -0.152 nan 8.300 nan 0.000 0.519 155 S N -0.218 115.583 115.700 0.169 0.000 2.671 155 S HA 0.538 4.992 4.470 -0.026 0.000 0.220 155 S C 0.378 175.042 174.600 0.106 0.000 0.951 155 S CA 0.176 58.427 58.200 0.086 0.000 0.932 155 S CB -0.867 62.348 63.200 0.025 0.000 0.777 155 S HN 1.220 nan 8.310 nan 0.000 0.508 156 G N -0.532 108.363 108.800 0.160 0.000 2.301 156 G HA2 0.403 4.347 3.960 -0.026 0.000 0.290 156 G HA3 0.403 4.347 3.960 -0.026 0.000 0.290 156 G C -1.007 173.967 174.900 0.123 0.000 1.669 156 G CA -0.545 44.631 45.100 0.127 0.000 0.945 156 G HN 0.354 nan 8.290 nan 0.000 0.710 157 S N -1.353 114.427 115.700 0.133 0.000 2.705 157 S HA 0.773 5.227 4.470 -0.026 0.000 0.280 157 S C -1.109 173.580 174.600 0.149 0.000 1.174 157 S CA -0.291 57.983 58.200 0.124 0.000 0.823 157 S CB 1.917 65.234 63.200 0.196 0.000 1.162 157 S HN 1.791 nan 8.310 nan 0.000 0.487 158 c N 2.378 121.086 118.600 0.181 0.000 2.534 158 c HA 0.805 5.359 4.570 -0.026 0.000 0.309 158 c C -0.136 174.102 174.090 0.246 0.000 1.072 158 c CA -0.304 56.144 56.329 0.198 0.000 1.441 158 c CB -1.251 41.387 42.510 0.213 0.000 1.906 158 c HN 0.865 nan 8.230 nan 0.000 0.429 159 A N 7.575 130.502 122.820 0.178 0.000 2.801 159 A HA 0.641 4.945 4.320 -0.026 0.000 0.344 159 A C -2.673 174.937 177.584 0.043 0.000 1.322 159 A CA -1.206 50.886 52.037 0.091 0.000 0.913 159 A CB -0.048 18.943 19.000 -0.014 0.000 1.140 159 A HN 0.707 nan 8.150 nan 0.000 0.487 160 P HA 0.186 nan 4.420 nan 0.000 0.264 160 P C 0.432 177.766 177.300 0.057 0.000 1.183 160 P CA 0.393 63.587 63.100 0.157 0.000 0.763 160 P CB 0.176 32.101 31.700 0.374 0.000 0.807 161 c N 1.115 119.725 118.600 0.017 0.000 5.102 161 c HA -0.109 4.445 4.570 -0.026 0.000 0.236 161 c C 1.210 175.245 174.090 -0.091 0.000 1.316 161 c CA 0.175 56.480 56.329 -0.040 0.000 1.394 161 c CB -2.579 39.913 42.510 -0.031 0.000 1.902 161 c HN 0.782 nan 8.230 nan 0.000 0.644 162 A N 0.642 123.400 122.820 -0.103 0.000 2.366 162 A HA 0.481 4.785 4.320 -0.026 0.000 0.249 162 A C 0.375 177.964 177.584 0.008 0.000 1.084 162 A CA 0.770 52.745 52.037 -0.103 0.000 0.794 162 A CB 0.157 19.093 19.000 -0.107 0.000 1.034 162 A HN 0.491 nan 8.150 nan 0.000 0.491 163 D N 1.450 121.904 120.400 0.089 0.000 2.498 163 D HA 0.216 4.841 4.640 -0.026 0.000 0.229 163 D C 1.376 177.754 176.300 0.130 0.000 1.188 163 D CA 0.698 54.770 54.000 0.120 0.000 1.028 163 D CB -0.214 40.709 40.800 0.205 0.000 1.087 163 D HN 0.507 nan 8.370 nan 0.000 0.510 164 G N 2.008 110.848 108.800 0.067 0.000 2.509 164 G HA2 -0.217 3.727 3.960 -0.026 0.000 0.218 164 G HA3 -0.217 3.727 3.960 -0.026 0.000 0.218 164 G C 1.476 176.377 174.900 0.001 0.000 1.124 164 G CA 0.678 45.814 45.100 0.061 0.000 0.776 164 G HN 0.441 nan 8.290 nan 0.000 0.547 165 T N 0.988 115.517 114.554 -0.042 0.000 2.674 165 T HA -0.084 4.250 4.350 -0.026 0.000 0.265 165 T C 1.872 176.471 174.700 -0.169 0.000 1.039 165 T CA 1.459 63.510 62.100 -0.082 0.000 1.150 165 T CB -0.157 68.665 68.868 -0.077 0.000 0.864 165 T HN 0.251 nan 8.240 nan 0.000 0.427 166 D N -0.110 120.094 120.400 -0.327 0.000 2.305 166 D HA 0.065 4.689 4.640 -0.026 0.000 0.206 166 D C -0.203 175.563 176.300 -0.890 0.000 0.974 166 D CA 0.634 54.229 54.000 -0.676 0.000 0.871 166 D CB 0.166 40.370 40.800 -0.994 0.000 0.947 166 D HN 0.383 nan 8.370 nan 0.000 0.516 167 F N 0.789 120.757 119.950 0.030 0.000 2.584 167 F HA 0.264 4.776 4.527 -0.025 0.000 0.328 167 F C -1.702 174.127 175.800 0.049 0.000 1.407 167 F CA -2.212 55.816 58.000 0.046 0.000 1.145 167 F CB 1.351 40.386 39.000 0.059 0.000 1.440 167 F HN -0.224 nan 8.300 nan 0.000 0.580 168 P HA -0.249 nan 4.420 nan 0.000 0.217 168 P C 1.446 178.820 177.300 0.123 0.000 1.148 168 P CA 1.469 64.628 63.100 0.098 0.000 0.828 168 P CB 0.425 32.157 31.700 0.054 0.000 0.783 169 Q N -0.480 119.409 119.800 0.149 0.000 2.234 169 Q HA -0.102 4.223 4.340 -0.026 0.000 0.206 169 Q C 2.225 178.324 176.000 0.166 0.000 0.980 169 Q CA 0.905 56.796 55.803 0.147 0.000 0.869 169 Q CB -0.480 28.353 28.738 0.159 0.000 0.912 169 Q HN 0.328 nan 8.270 nan 0.000 0.436 170 L N -1.015 120.322 121.223 0.190 0.000 2.551 170 L HA -0.128 4.197 4.340 -0.026 0.000 0.228 170 L C 1.405 178.365 176.870 0.149 0.000 1.153 170 L CA 0.211 55.163 54.840 0.187 0.000 0.851 170 L CB 0.151 42.324 42.059 0.190 0.000 0.959 170 L HN 0.309 nan 8.230 nan 0.000 0.451 171 c N -1.871 116.806 118.600 0.128 0.000 3.243 171 c HA 0.067 4.621 4.570 -0.026 0.000 0.286 171 c C 2.268 176.419 174.090 0.101 0.000 1.373 171 c CA -0.669 55.724 56.329 0.107 0.000 1.749 171 c CB -0.148 42.410 42.510 0.080 0.000 2.313 171 c HN 0.499 nan 8.230 nan 0.000 0.644 172 Q N 1.381 121.245 119.800 0.106 0.000 2.096 172 Q HA -0.198 4.126 4.340 -0.026 0.000 0.208 172 Q C 1.705 177.764 176.000 0.098 0.000 0.993 172 Q CA 1.750 57.608 55.803 0.092 0.000 0.862 172 Q CB -0.053 28.740 28.738 0.092 0.000 0.915 172 Q HN 0.693 nan 8.270 nan 0.000 0.416 173 L N -0.436 120.862 121.223 0.125 0.000 2.554 173 L HA 0.088 4.413 4.340 -0.026 0.000 0.226 173 L C 0.756 177.768 176.870 0.237 0.000 1.137 173 L CA 0.003 54.948 54.840 0.174 0.000 0.863 173 L CB 0.183 42.338 42.059 0.159 0.000 0.985 173 L HN 0.429 nan 8.230 nan 0.000 0.451 174 c N -3.013 115.684 118.600 0.162 0.000 3.355 174 c HA 0.406 4.960 4.570 -0.026 0.000 0.287 174 c C -2.785 171.343 174.090 0.063 0.000 1.036 174 c CA -2.046 54.347 56.329 0.106 0.000 1.246 174 c CB -0.394 42.219 42.510 0.171 0.000 1.754 174 c HN -0.070 nan 8.230 nan 0.000 0.592 175 P HA 0.239 nan 4.420 nan 0.000 0.259 175 P C 1.354 178.662 177.300 0.013 0.000 1.155 175 P CA 3.037 66.152 63.100 0.024 0.000 0.759 175 P CB 0.199 31.904 31.700 0.008 0.000 0.753 176 G N 2.721 111.531 108.800 0.017 0.000 2.225 176 G HA2 -0.358 3.587 3.960 -0.026 0.000 0.254 176 G HA3 -0.358 3.587 3.960 -0.026 0.000 0.254 176 G C 0.567 175.472 174.900 0.009 0.000 0.988 176 G CA -0.178 44.925 45.100 0.005 0.000 0.625 176 G HN 0.683 nan 8.290 nan 0.000 0.527 177 c N 0.872 119.490 118.600 0.030 0.000 3.886 177 c HA 0.008 4.562 4.570 -0.026 0.000 0.295 177 c C 1.887 175.984 174.090 0.012 0.000 1.411 177 c CA 0.461 56.815 56.329 0.042 0.000 2.059 177 c CB -2.159 40.374 42.510 0.038 0.000 1.329 177 c HN 2.009 nan 8.230 nan 0.000 0.670 178 G N -0.256 108.538 108.800 -0.010 0.000 2.321 178 G HA2 0.202 4.146 3.960 -0.026 0.000 0.237 178 G HA3 0.202 4.146 3.960 -0.026 0.000 0.237 178 G C 0.609 175.435 174.900 -0.123 0.000 1.282 178 G CA 0.456 45.514 45.100 -0.071 0.000 0.886 178 G HN 1.046 nan 8.290 nan 0.000 0.528 179 c N 3.450 121.922 118.600 -0.214 0.000 2.285 179 c HA 0.657 5.212 4.570 -0.026 0.000 0.361 179 c C 1.085 174.655 174.090 -0.866 0.000 1.361 179 c CA -0.020 56.102 56.329 -0.345 0.000 1.775 179 c CB -2.734 39.681 42.510 -0.157 0.000 2.409 179 c HN 0.929 nan 8.230 nan 0.000 0.572 180 S N -1.526 113.534 115.700 -1.067 0.000 2.688 180 S HA 0.357 4.811 4.470 -0.026 0.000 0.275 180 S C 0.779 174.944 174.600 -0.724 0.000 1.175 180 S CA 0.414 57.972 58.200 -1.069 0.000 0.818 180 S CB 0.840 63.780 63.200 -0.434 0.000 1.157 180 S HN 0.428 nan 8.310 nan 0.000 0.482 181 T N -0.438 113.971 114.554 -0.242 0.000 2.977 181 T HA -0.066 4.268 4.350 -0.026 0.000 0.271 181 T C 1.651 176.360 174.700 0.015 0.000 1.105 181 T CA 1.321 63.471 62.100 0.084 0.000 1.116 181 T CB -0.664 68.270 68.868 0.110 0.000 0.878 181 T HN 0.496 nan 8.240 nan 0.000 0.509 182 L N 1.547 122.727 121.223 -0.071 0.000 2.261 182 L HA 0.108 4.432 4.340 -0.026 0.000 0.216 182 L C 0.859 177.700 176.870 -0.049 0.000 1.114 182 L CA 0.917 55.723 54.840 -0.058 0.000 0.777 182 L CB -0.576 41.435 42.059 -0.079 0.000 0.910 182 L HN 0.270 nan 8.230 nan 0.000 0.440 183 N N 0.073 118.750 118.700 -0.039 0.000 2.420 183 N HA -0.003 4.721 4.740 -0.026 0.000 0.249 183 N C 0.839 176.385 175.510 0.060 0.000 1.033 183 N CA -0.086 52.963 53.050 -0.002 0.000 0.944 183 N CB 1.164 39.679 38.487 0.047 0.000 1.113 183 N HN 0.404 nan 8.380 nan 0.000 0.502 184 Q N 2.876 122.639 119.800 -0.061 0.000 2.439 184 Q HA -0.125 4.199 4.340 -0.026 0.000 0.211 184 Q C -0.221 175.876 176.000 0.160 0.000 0.978 184 Q CA 1.449 57.219 55.803 -0.054 0.000 0.897 184 Q CB -0.139 28.452 28.738 -0.246 0.000 0.956 184 Q HN 0.554 nan 8.270 nan 0.000 0.483 185 Y N -0.619 119.741 120.300 0.099 0.000 2.584 185 Y HA 0.299 4.835 4.550 -0.023 0.000 0.254 185 Y C -0.212 175.759 175.900 0.119 0.000 1.177 185 Y CA -2.221 55.929 58.100 0.083 0.000 1.216 185 Y CB -0.140 38.354 38.460 0.057 0.000 1.172 185 Y HN 0.148 nan 8.280 nan 0.000 0.529 186 F N 1.107 121.145 119.950 0.146 0.000 2.418 186 F HA 0.527 5.040 4.527 -0.023 0.000 0.341 186 F C 1.089 176.918 175.800 0.048 0.000 1.120 186 F CA 0.728 58.771 58.000 0.072 0.000 1.232 186 F CB 0.416 39.438 39.000 0.038 0.000 1.175 186 F HN 0.313 nan 8.300 nan 0.000 0.569 187 G N 4.443 112.642 108.800 -1.003 0.000 2.697 187 G HA2 -0.367 3.577 3.960 -0.026 0.000 0.240 187 G HA3 -0.367 3.577 3.960 -0.026 0.000 0.240 187 G C 0.093 174.720 174.900 -0.455 0.000 1.346 187 G CA 0.244 44.809 45.100 -0.893 0.000 0.887 187 G HN 0.818 nan 8.290 nan 0.000 0.569 188 Y N 1.336 121.506 120.300 -0.216 0.000 2.014 188 Y HA -0.168 4.365 4.550 -0.028 0.000 0.270 188 Y C 3.518 179.391 175.900 -0.045 0.000 1.145 188 Y CA 3.325 61.353 58.100 -0.120 0.000 1.106 188 Y CB -0.979 37.395 38.460 -0.143 0.000 0.968 188 Y HN 0.757 nan 8.280 nan 0.000 0.484 189 S N -0.605 115.175 115.700 0.133 0.000 2.359 189 S HA -0.199 4.255 4.470 -0.026 0.000 0.224 189 S C 2.409 177.093 174.600 0.140 0.000 1.035 189 S CA 1.155 59.430 58.200 0.126 0.000 1.018 189 S CB -1.566 61.690 63.200 0.093 0.000 0.876 189 S HN 0.526 nan 8.310 nan 0.000 0.448 190 G N 2.012 110.878 108.800 0.109 0.000 2.491 190 G HA2 -0.066 3.879 3.960 -0.026 0.000 0.218 190 G HA3 -0.066 3.879 3.960 -0.026 0.000 0.218 190 G C 1.712 176.656 174.900 0.074 0.000 1.180 190 G CA 1.260 46.466 45.100 0.177 0.000 0.774 190 G HN 0.804 nan 8.290 nan 0.000 0.562 191 A N 0.081 122.895 122.820 -0.010 0.000 1.908 191 A HA 0.025 4.329 4.320 -0.026 0.000 0.218 191 A C 2.213 179.712 177.584 -0.141 0.000 1.181 191 A CA 1.684 53.666 52.037 -0.093 0.000 0.627 191 A CB -0.558 18.387 19.000 -0.092 0.000 0.818 191 A HN 0.387 nan 8.150 nan 0.000 0.445 192 F N 0.442 120.304 119.950 -0.146 0.000 2.186 192 F HA -0.086 4.423 4.527 -0.030 0.000 0.299 192 F C 2.175 177.868 175.800 -0.178 0.000 1.090 192 F CA 1.994 59.892 58.000 -0.170 0.000 1.307 192 F CB -0.076 38.831 39.000 -0.155 0.000 1.019 192 F HN 0.202 nan 8.300 nan 0.000 0.489 193 K N -0.611 119.707 120.400 -0.136 0.000 2.148 193 K HA -0.203 4.101 4.320 -0.026 0.000 0.204 193 K C 2.441 178.764 176.600 -0.462 0.000 1.050 193 K CA 1.273 57.472 56.287 -0.147 0.000 0.942 193 K CB -0.661 31.920 32.500 0.134 0.000 0.724 193 K HN 0.458 nan 8.250 nan 0.000 0.446 194 c N 0.915 119.001 118.600 -0.856 0.000 2.425 194 c HA -0.093 4.461 4.570 -0.026 0.000 0.277 194 c C 2.480 176.224 174.090 -0.577 0.000 1.280 194 c CA 0.779 56.386 56.329 -1.204 0.000 1.744 194 c CB -0.871 41.040 42.510 -0.999 0.000 1.989 194 c HN 0.619 nan 8.230 nan 0.000 0.491 195 L N 1.601 122.526 121.223 -0.497 0.000 2.049 195 L HA 0.029 4.353 4.340 -0.026 0.000 0.203 195 L C 2.593 179.298 176.870 -0.276 0.000 1.074 195 L CA 2.332 56.946 54.840 -0.376 0.000 0.749 195 L CB -1.207 40.590 42.059 -0.436 0.000 0.907 195 L HN 0.355 nan 8.230 nan 0.000 0.439 196 K N -0.336 119.835 120.400 -0.381 0.000 2.020 196 K HA -0.253 4.051 4.320 -0.026 0.000 0.212 196 K C 1.515 178.076 176.600 -0.065 0.000 1.050 196 K CA 2.242 58.440 56.287 -0.149 0.000 0.929 196 K CB -0.367 32.019 32.500 -0.190 0.000 0.714 196 K HN 0.400 nan 8.250 nan 0.000 0.443 197 D N -0.883 119.466 120.400 -0.084 0.000 2.384 197 D HA -0.027 4.597 4.640 -0.026 0.000 0.222 197 D C 1.003 177.289 176.300 -0.024 0.000 0.976 197 D CA 1.207 55.200 54.000 -0.011 0.000 0.915 197 D CB -0.046 40.793 40.800 0.065 0.000 0.896 197 D HN 0.610 nan 8.370 nan 0.000 0.523 198 G N -0.275 108.484 108.800 -0.068 0.000 2.143 198 G HA2 -0.315 3.629 3.960 -0.026 0.000 0.249 198 G HA3 -0.315 3.629 3.960 -0.026 0.000 0.249 198 G C 1.234 176.105 174.900 -0.049 0.000 0.981 198 G CA 0.677 45.745 45.100 -0.054 0.000 0.665 198 G HN 0.518 nan 8.290 nan 0.000 0.528 199 A N -0.414 122.360 122.820 -0.077 0.000 1.873 199 A HA 0.519 4.823 4.320 -0.026 0.000 0.215 199 A C 1.854 179.393 177.584 -0.076 0.000 1.186 199 A CA 2.359 54.370 52.037 -0.044 0.000 0.616 199 A CB -0.337 18.627 19.000 -0.060 0.000 0.823 199 A HN 1.898 nan 8.150 nan 0.000 0.442 200 G N -2.426 106.286 108.800 -0.146 0.000 2.735 200 G HA2 0.464 4.408 3.960 -0.026 0.000 0.301 200 G HA3 0.464 4.408 3.960 -0.026 0.000 0.301 200 G C -0.485 174.346 174.900 -0.115 0.000 1.279 200 G CA 0.090 45.104 45.100 -0.143 0.000 1.019 200 G HN 0.043 nan 8.290 nan 0.000 0.497 201 D N -1.548 118.791 120.400 -0.102 0.000 2.380 201 D HA 0.107 4.732 4.640 -0.026 0.000 0.212 201 D C 0.393 176.719 176.300 0.043 0.000 1.021 201 D CA 0.579 54.591 54.000 0.021 0.000 0.884 201 D CB 1.478 42.277 40.800 -0.002 0.000 1.001 201 D HN 0.138 nan 8.370 nan 0.000 0.506 202 V N 0.043 119.852 119.914 -0.175 0.000 2.925 202 V HA 0.718 4.822 4.120 -0.026 0.000 0.311 202 V C -1.800 173.964 176.094 -0.550 0.000 1.104 202 V CA -0.804 61.295 62.300 -0.334 0.000 0.954 202 V CB 2.082 33.613 31.823 -0.487 0.000 1.022 202 V HN 0.039 nan 8.190 nan 0.000 0.427 203 A N 5.604 128.112 122.820 -0.520 0.000 2.332 203 A HA 0.818 5.122 4.320 -0.026 0.000 0.300 203 A C -1.261 176.085 177.584 -0.396 0.000 1.153 203 A CA -0.347 51.428 52.037 -0.438 0.000 0.764 203 A CB 0.665 19.515 19.000 -0.251 0.000 1.174 203 A HN 0.708 nan 8.150 nan 0.000 0.467 204 F N 3.052 122.900 119.950 -0.170 0.000 2.375 204 F HA 0.472 4.981 4.527 -0.030 0.000 0.362 204 F C 0.732 176.522 175.800 -0.016 0.000 1.129 204 F CA -0.138 57.814 58.000 -0.080 0.000 1.154 204 F CB 1.070 39.985 39.000 -0.142 0.000 1.205 204 F HN 0.535 nan 8.300 nan 0.000 0.513 205 V N -0.213 119.838 119.914 0.229 0.000 3.080 205 V HA 0.624 4.729 4.120 -0.026 0.000 0.311 205 V C -0.667 175.618 176.094 0.318 0.000 1.389 205 V CA -1.490 60.964 62.300 0.256 0.000 1.049 205 V CB 1.823 33.783 31.823 0.229 0.000 1.078 205 V HN 0.391 nan 8.190 nan 0.000 0.468 206 K N 0.454 121.060 120.400 0.343 0.000 2.090 206 K HA 0.402 4.706 4.320 -0.026 0.000 0.249 206 K C 1.347 177.945 176.600 -0.005 0.000 0.995 206 K CA -0.036 56.348 56.287 0.162 0.000 0.914 206 K CB 0.597 33.015 32.500 -0.138 0.000 1.057 206 K HN 1.002 nan 8.250 nan 0.000 0.462 207 H N 0.294 119.335 119.070 -0.049 0.000 2.421 207 H HA -0.108 4.432 4.556 -0.027 0.000 0.298 207 H C 1.138 176.263 175.328 -0.339 0.000 1.087 207 H CA 2.052 57.921 56.048 -0.297 0.000 1.330 207 H CB -0.140 29.297 29.762 -0.541 0.000 1.388 207 H HN 0.527 nan 8.280 nan 0.000 0.526 208 S N 0.459 115.545 115.700 -1.024 0.000 2.387 208 S HA -0.106 4.348 4.470 -0.026 0.000 0.226 208 S C 2.092 176.445 174.600 -0.411 0.000 1.026 208 S CA 1.063 58.887 58.200 -0.627 0.000 0.972 208 S CB -0.744 62.057 63.200 -0.663 0.000 0.814 208 S HN 0.437 nan 8.310 nan 0.000 0.477 209 T N 3.030 117.311 114.554 -0.455 0.000 2.653 209 T HA -0.119 4.215 4.350 -0.026 0.000 0.268 209 T C 1.682 176.064 174.700 -0.529 0.000 1.035 209 T CA 1.700 63.572 62.100 -0.381 0.000 1.154 209 T CB -0.613 68.150 68.868 -0.175 0.000 0.862 209 T HN 0.421 nan 8.240 nan 0.000 0.441 210 I N 0.674 120.854 120.570 -0.650 0.000 2.226 210 I HA -0.098 4.057 4.170 -0.026 0.000 0.245 210 I C 1.616 177.255 176.117 -0.795 0.000 1.100 210 I CA 1.379 62.123 61.300 -0.927 0.000 1.374 210 I CB -0.532 36.983 38.000 -0.808 0.000 1.057 210 I HN 0.127 nan 8.210 nan 0.000 0.413 211 F N 1.028 120.766 119.950 -0.352 0.000 2.407 211 F HA -0.026 4.473 4.527 -0.047 0.000 0.299 211 F C 2.381 178.030 175.800 -0.252 0.000 1.097 211 F CA 1.051 58.902 58.000 -0.248 0.000 1.422 211 F CB -0.896 37.994 39.000 -0.183 0.000 1.067 211 F HN 0.181 nan 8.300 nan 0.000 0.539 212 E N -0.265 119.831 120.200 -0.174 0.000 2.427 212 E HA -0.082 4.252 4.350 -0.026 0.000 0.196 212 E C 1.297 177.773 176.600 -0.205 0.000 1.028 212 E CA 0.568 56.865 56.400 -0.171 0.000 0.864 212 E CB -0.062 29.518 29.700 -0.199 0.000 0.813 212 E HN 0.433 nan 8.360 nan 0.000 0.514 213 N N -0.389 118.094 118.700 -0.361 0.000 2.317 213 N HA 0.098 4.822 4.740 -0.026 0.000 0.199 213 N C -0.049 175.322 175.510 -0.230 0.000 1.145 213 N CA 0.216 53.062 53.050 -0.341 0.000 0.882 213 N CB 1.182 39.277 38.487 -0.653 0.000 1.113 213 N HN 0.043 nan 8.380 nan 0.000 0.486 214 L N 1.472 122.539 121.223 -0.259 0.000 2.356 214 L HA 0.474 4.798 4.340 -0.026 0.000 0.264 214 L C 1.046 177.914 176.870 -0.004 0.000 1.029 214 L CA -0.370 54.413 54.840 -0.095 0.000 0.897 214 L CB 1.473 43.462 42.059 -0.116 0.000 1.256 214 L HN -0.053 nan 8.230 nan 0.000 0.444 215 A N 2.685 125.514 122.820 0.015 0.000 1.872 215 A HA -0.036 4.268 4.320 -0.026 0.000 0.214 215 A C 0.872 178.486 177.584 0.051 0.000 1.187 215 A CA 0.907 52.964 52.037 0.032 0.000 0.614 215 A CB -0.279 18.734 19.000 0.021 0.000 0.826 215 A HN 0.655 nan 8.150 nan 0.000 0.442 216 N N 0.461 119.195 118.700 0.055 0.000 2.497 216 N HA 0.132 4.857 4.740 -0.026 0.000 0.271 216 N C 0.657 176.214 175.510 0.079 0.000 1.142 216 N CA -0.121 52.965 53.050 0.060 0.000 0.965 216 N CB 0.885 39.408 38.487 0.059 0.000 1.077 216 N HN 0.208 nan 8.380 nan 0.000 0.462 217 K N 1.889 122.334 120.400 0.075 0.000 2.283 217 K HA -0.034 4.271 4.320 -0.026 0.000 0.202 217 K C 1.196 177.848 176.600 0.087 0.000 1.048 217 K CA 0.550 56.891 56.287 0.090 0.000 0.948 217 K CB -0.021 32.523 32.500 0.073 0.000 0.742 217 K HN 0.633 nan 8.250 nan 0.000 0.458 218 A N 1.412 124.275 122.820 0.072 0.000 1.898 218 A HA -0.154 4.151 4.320 -0.026 0.000 0.216 218 A C 1.686 179.324 177.584 0.089 0.000 1.181 218 A CA 1.655 53.731 52.037 0.065 0.000 0.620 218 A CB -0.307 18.723 19.000 0.050 0.000 0.819 218 A HN 0.271 nan 8.150 nan 0.000 0.442 219 D N -0.276 120.190 120.400 0.109 0.000 2.084 219 D HA -0.125 4.500 4.640 -0.026 0.000 0.194 219 D C 2.150 178.596 176.300 0.243 0.000 0.990 219 D CA 1.232 55.330 54.000 0.164 0.000 0.826 219 D CB -0.405 40.482 40.800 0.144 0.000 0.971 219 D HN 0.391 nan 8.370 nan 0.000 0.453 220 R N 0.396 121.007 120.500 0.185 0.000 2.117 220 R HA -0.131 4.193 4.340 -0.026 0.000 0.243 220 R C 1.327 177.751 176.300 0.207 0.000 1.143 220 R CA 1.252 57.467 56.100 0.192 0.000 0.968 220 R CB -0.125 30.266 30.300 0.152 0.000 0.863 220 R HN 0.129 nan 8.270 nan 0.000 0.444 221 D N 0.155 120.641 120.400 0.143 0.000 2.378 221 D HA -0.081 4.543 4.640 -0.026 0.000 0.227 221 D C 1.050 177.383 176.300 0.054 0.000 1.012 221 D CA 0.818 54.873 54.000 0.092 0.000 0.905 221 D CB 0.135 40.972 40.800 0.060 0.000 0.895 221 D HN 0.338 nan 8.370 nan 0.000 0.532 222 Q N -1.016 118.829 119.800 0.075 0.000 2.360 222 Q HA 0.083 4.407 4.340 -0.026 0.000 0.202 222 Q C -0.314 175.464 176.000 -0.371 0.000 0.915 222 Q CA 0.301 56.029 55.803 -0.126 0.000 0.943 222 Q CB 0.565 29.219 28.738 -0.139 0.000 1.064 222 Q HN 0.323 nan 8.270 nan 0.000 0.511 223 Y N -0.346 119.960 120.300 0.011 0.000 2.662 223 Y HA 0.461 4.991 4.550 -0.034 0.000 0.335 223 Y C 0.113 176.009 175.900 -0.007 0.000 1.066 223 Y CA -1.018 57.084 58.100 0.004 0.000 1.116 223 Y CB 1.855 40.349 38.460 0.056 0.000 1.308 223 Y HN -0.169 nan 8.280 nan 0.000 0.502 224 E N 0.007 120.302 120.200 0.159 0.000 2.408 224 E HA 0.668 5.002 4.350 -0.026 0.000 0.266 224 E C -1.873 174.772 176.600 0.074 0.000 1.025 224 E CA -0.938 55.506 56.400 0.074 0.000 0.881 224 E CB 2.682 32.381 29.700 -0.003 0.000 1.660 224 E HN 0.337 nan 8.360 nan 0.000 0.458 225 L N 1.173 122.428 121.223 0.054 0.000 2.409 225 L HA 0.527 4.851 4.340 -0.026 0.000 0.262 225 L C -1.076 175.828 176.870 0.056 0.000 0.992 225 L CA -0.887 53.995 54.840 0.070 0.000 0.817 225 L CB 1.556 43.674 42.059 0.099 0.000 1.350 225 L HN 0.284 nan 8.230 nan 0.000 0.411 226 L N 1.507 122.781 121.223 0.084 0.000 2.275 226 L HA 0.450 4.775 4.340 -0.026 0.000 0.288 226 L C -0.608 176.320 176.870 0.095 0.000 1.046 226 L CA -0.470 54.425 54.840 0.092 0.000 0.805 226 L CB 1.553 43.702 42.059 0.151 0.000 1.193 226 L HN 0.636 nan 8.230 nan 0.000 0.426 227 c N 3.333 121.971 118.600 0.063 0.000 2.370 227 c HA 0.266 4.820 4.570 -0.026 0.000 0.354 227 c C 1.909 176.029 174.090 0.050 0.000 1.218 227 c CA -0.776 55.575 56.329 0.037 0.000 2.154 227 c CB 1.100 43.617 42.510 0.012 0.000 2.391 227 c HN 0.810 nan 8.230 nan 0.000 0.540 228 L N 1.615 122.861 121.223 0.037 0.000 2.353 228 L HA -0.099 4.225 4.340 -0.026 0.000 0.220 228 L C 1.735 178.644 176.870 0.065 0.000 1.133 228 L CA 1.230 56.107 54.840 0.061 0.000 0.798 228 L CB -0.406 41.693 42.059 0.068 0.000 0.922 228 L HN 0.812 nan 8.230 nan 0.000 0.445 229 D N -1.713 118.714 120.400 0.045 0.000 2.336 229 D HA -0.088 4.537 4.640 -0.026 0.000 0.228 229 D C -0.037 176.284 176.300 0.036 0.000 1.120 229 D CA -0.198 53.823 54.000 0.036 0.000 0.839 229 D CB -0.401 40.410 40.800 0.019 0.000 0.932 229 D HN 0.114 nan 8.370 nan 0.000 0.509 230 N N 0.392 119.121 118.700 0.048 0.000 2.746 230 N HA -0.137 4.588 4.740 -0.026 0.000 0.250 230 N C -0.695 174.837 175.510 0.035 0.000 1.055 230 N CA 1.393 54.475 53.050 0.053 0.000 0.699 230 N CB -1.975 36.544 38.487 0.053 0.000 0.919 230 N HN 0.689 nan 8.380 nan 0.000 0.548 231 T N -2.957 111.614 114.554 0.028 0.000 2.843 231 T HA 0.710 5.044 4.350 -0.026 0.000 0.302 231 T C -0.186 174.519 174.700 0.008 0.000 1.232 231 T CA -1.019 61.087 62.100 0.011 0.000 1.009 231 T CB 2.644 71.514 68.868 0.004 0.000 1.254 231 T HN 0.202 nan 8.240 nan 0.000 0.504 232 R N 0.589 121.084 120.500 -0.008 0.000 2.732 232 R HA 0.769 5.093 4.340 -0.026 0.000 0.278 232 R C -0.459 175.839 176.300 -0.003 0.000 0.976 232 R CA -1.066 55.027 56.100 -0.010 0.000 0.963 232 R CB 1.933 32.207 30.300 -0.044 0.000 1.150 232 R HN 0.599 nan 8.270 nan 0.000 0.478 233 K N 1.134 121.540 120.400 0.011 0.000 2.466 233 K HA 0.441 4.745 4.320 -0.026 0.000 0.260 233 K C -2.732 173.890 176.600 0.036 0.000 1.011 233 K CA -2.101 54.197 56.287 0.017 0.000 0.871 233 K CB 2.124 34.633 32.500 0.014 0.000 1.404 233 K HN 0.248 nan 8.250 nan 0.000 0.450 234 P HA -0.071 nan 4.420 nan 0.000 0.269 234 P C 0.868 178.233 177.300 0.109 0.000 1.209 234 P CA -0.258 62.884 63.100 0.070 0.000 0.776 234 P CB 0.576 32.315 31.700 0.065 0.000 0.876 235 V N 0.378 120.366 119.914 0.124 0.000 2.720 235 V HA -0.212 3.892 4.120 -0.026 0.000 0.256 235 V C 1.171 177.454 176.094 0.315 0.000 1.082 235 V CA 2.037 64.411 62.300 0.124 0.000 1.101 235 V CB -1.232 30.583 31.823 -0.012 0.000 0.693 235 V HN 0.506 nan 8.190 nan 0.000 0.479 236 D N 0.802 121.411 120.400 0.349 0.000 2.234 236 D HA -0.160 4.464 4.640 -0.026 0.000 0.205 236 D C 1.365 177.813 176.300 0.247 0.000 0.962 236 D CA 1.078 55.362 54.000 0.474 0.000 0.855 236 D CB -0.189 40.767 40.800 0.259 0.000 0.951 236 D HN 0.651 nan 8.370 nan 0.000 0.500 237 E N 0.561 120.830 120.200 0.115 0.000 2.320 237 E HA -0.017 4.317 4.350 -0.026 0.000 0.189 237 E C 0.816 177.353 176.600 -0.106 0.000 1.100 237 E CA -0.335 56.034 56.400 -0.052 0.000 1.009 237 E CB -0.364 29.323 29.700 -0.020 0.000 1.145 237 E HN 0.551 nan 8.360 nan 0.000 0.454 238 Y N -0.111 120.211 120.300 0.038 0.000 2.384 238 Y HA -0.126 4.425 4.550 0.003 0.000 0.289 238 Y C 1.554 177.382 175.900 -0.120 0.000 1.152 238 Y CA 0.683 58.781 58.100 -0.004 0.000 1.258 238 Y CB -0.263 38.220 38.460 0.038 0.000 0.979 238 Y HN -0.143 nan 8.280 nan 0.000 0.549 239 K N 0.179 120.094 120.400 -0.809 0.000 2.365 239 K HA -0.074 4.231 4.320 -0.026 0.000 0.199 239 K C 0.591 177.136 176.600 -0.092 0.000 1.045 239 K CA 1.202 57.121 56.287 -0.613 0.000 0.962 239 K CB 0.054 32.136 32.500 -0.696 0.000 0.759 239 K HN 0.451 nan 8.250 nan 0.000 0.469 240 D N -1.195 119.142 120.400 -0.105 0.000 2.431 240 D HA 0.050 4.675 4.640 -0.026 0.000 0.213 240 D C -0.607 175.640 176.300 -0.089 0.000 1.130 240 D CA 0.194 54.150 54.000 -0.073 0.000 0.834 240 D CB 0.751 41.505 40.800 -0.076 0.000 0.985 240 D HN 0.022 nan 8.370 nan 0.000 0.504 241 c N 2.943 121.520 118.600 -0.040 0.000 3.452 241 c HA 0.225 4.780 4.570 -0.026 0.000 0.251 241 c C -0.697 173.443 174.090 0.084 0.000 1.160 241 c CA -0.462 55.853 56.329 -0.023 0.000 1.328 241 c CB -0.887 41.641 42.510 0.029 0.000 1.819 241 c HN 0.375 nan 8.230 nan 0.000 0.543 242 H N 1.478 120.607 119.070 0.098 0.000 2.949 242 H HA 0.456 4.993 4.556 -0.033 0.000 0.356 242 H C -0.024 175.385 175.328 0.134 0.000 1.212 242 H CA -0.873 55.273 56.048 0.163 0.000 1.136 242 H CB 0.909 30.824 29.762 0.255 0.000 1.869 242 H HN 0.271 nan 8.280 nan 0.000 0.556 243 L N -0.174 121.223 121.223 0.290 0.000 2.307 243 L HA 0.353 4.677 4.340 -0.026 0.000 0.211 243 L C 0.738 177.710 176.870 0.169 0.000 1.099 243 L CA 0.964 55.903 54.840 0.163 0.000 0.816 243 L CB 0.036 42.192 42.059 0.161 0.000 0.952 243 L HN 0.759 nan 8.230 nan 0.000 0.455 244 A N -0.056 122.969 122.820 0.341 0.000 2.582 244 A HA 0.374 4.678 4.320 -0.026 0.000 0.297 244 A C -1.155 176.488 177.584 0.098 0.000 1.059 244 A CA -0.446 51.729 52.037 0.230 0.000 0.705 244 A CB 1.157 20.256 19.000 0.164 0.000 1.279 244 A HN 0.084 nan 8.150 nan 0.000 0.404 245 Q N 1.693 121.421 119.800 -0.120 0.000 2.390 245 Q HA 0.582 4.906 4.340 -0.026 0.000 0.249 245 Q C -1.439 174.259 176.000 -0.503 0.000 0.996 245 Q CA -0.369 55.103 55.803 -0.552 0.000 0.899 245 Q CB 0.940 29.315 28.738 -0.604 0.000 1.216 245 Q HN 0.614 nan 8.270 nan 0.000 0.465 246 V N 7.125 126.645 119.914 -0.656 0.000 2.384 246 V HA 0.452 4.556 4.120 -0.026 0.000 0.287 246 V C -2.155 173.596 176.094 -0.572 0.000 1.020 246 V CA -1.924 59.938 62.300 -0.729 0.000 0.850 246 V CB 1.224 32.396 31.823 -1.085 0.000 0.987 246 V HN 0.787 nan 8.190 nan 0.000 0.436 247 P HA 0.138 nan 4.420 nan 0.000 0.276 247 P C 0.892 178.062 177.300 -0.217 0.000 1.235 247 P CA 0.018 62.810 63.100 -0.513 0.000 0.772 247 P CB 1.537 32.903 31.700 -0.557 0.000 0.871 248 S N 2.919 118.558 115.700 -0.101 0.000 2.343 248 S HA -0.148 4.306 4.470 -0.026 0.000 0.219 248 S C 0.568 175.316 174.600 0.247 0.000 1.033 248 S CA 0.935 59.187 58.200 0.087 0.000 1.014 248 S CB -0.783 62.398 63.200 -0.031 0.000 0.915 248 S HN 0.696 nan 8.310 nan 0.000 0.435 249 H N 0.018 119.175 119.070 0.144 0.000 3.083 249 H HA 0.392 4.932 4.556 -0.027 0.000 0.339 249 H C -1.501 173.967 175.328 0.234 0.000 1.020 249 H CA -0.643 55.525 56.048 0.199 0.000 1.360 249 H CB 1.715 31.642 29.762 0.274 0.000 1.811 249 H HN 0.305 nan 8.280 nan 0.000 0.493 250 T N 3.774 118.393 114.554 0.108 0.000 2.841 250 T HA 0.240 4.574 4.350 -0.026 0.000 0.283 250 T C -0.187 174.566 174.700 0.088 0.000 1.000 250 T CA -0.698 61.484 62.100 0.135 0.000 0.977 250 T CB 2.077 71.048 68.868 0.171 0.000 0.979 250 T HN 0.186 nan 8.240 nan 0.000 0.446 251 V N 3.810 123.817 119.914 0.155 0.000 2.461 251 V HA 0.471 4.576 4.120 -0.026 0.000 0.275 251 V C 0.444 176.560 176.094 0.036 0.000 1.047 251 V CA -0.585 61.799 62.300 0.140 0.000 0.955 251 V CB 0.738 32.712 31.823 0.252 0.000 0.988 251 V HN 0.793 nan 8.190 nan 0.000 0.471 252 V N 2.321 122.224 119.914 -0.018 0.000 2.769 252 V HA 1.087 5.191 4.120 -0.026 0.000 0.312 252 V C -0.057 175.990 176.094 -0.078 0.000 1.058 252 V CA -0.452 61.828 62.300 -0.034 0.000 0.952 252 V CB 1.495 33.313 31.823 -0.008 0.000 1.019 252 V HN 1.152 nan 8.190 nan 0.000 0.445 253 A N 2.872 125.656 122.820 -0.059 0.000 2.588 253 A HA 0.791 5.096 4.320 -0.026 0.000 0.290 253 A C -0.354 177.204 177.584 -0.043 0.000 1.136 253 A CA -1.230 50.764 52.037 -0.071 0.000 0.681 253 A CB 1.250 20.213 19.000 -0.063 0.000 1.282 253 A HN 0.898 nan 8.150 nan 0.000 0.421 254 R N 0.240 120.715 120.500 -0.042 0.000 2.679 254 R HA 0.224 4.548 4.340 -0.026 0.000 0.268 254 R C 0.820 177.110 176.300 -0.017 0.000 1.044 254 R CA 0.437 56.520 56.100 -0.029 0.000 1.105 254 R CB 0.434 30.717 30.300 -0.029 0.000 0.989 254 R HN 0.691 nan 8.270 nan 0.000 0.447 255 S N 1.310 117.004 115.700 -0.010 0.000 2.428 255 S HA 0.027 4.481 4.470 -0.026 0.000 0.230 255 S C 0.629 175.226 174.600 -0.004 0.000 1.014 255 S CA 0.985 59.184 58.200 -0.002 0.000 0.957 255 S CB 0.254 63.459 63.200 0.009 0.000 0.784 255 S HN 0.407 nan 8.310 nan 0.000 0.499 256 M N 0.845 120.440 119.600 -0.008 0.000 2.134 256 M HA 0.373 4.837 4.480 -0.026 0.000 0.310 256 M C 0.492 176.786 176.300 -0.009 0.000 0.966 256 M CA -0.037 55.259 55.300 -0.007 0.000 0.922 256 M CB 0.751 33.346 32.600 -0.008 0.000 1.537 256 M HN 0.333 nan 8.290 nan 0.000 0.424 257 G N 2.933 111.730 108.800 -0.006 0.000 2.295 257 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.287 257 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.287 257 G C 0.639 175.533 174.900 -0.010 0.000 1.055 257 G CA 0.410 45.506 45.100 -0.006 0.000 0.922 257 G HN 1.045 nan 8.290 nan 0.000 0.503 258 G N -0.506 108.287 108.800 -0.011 0.000 3.042 258 G HA2 0.392 4.337 3.960 -0.026 0.000 0.212 258 G HA3 0.392 4.337 3.960 -0.026 0.000 0.212 258 G C 0.870 175.764 174.900 -0.011 0.000 1.166 258 G CA 0.451 45.540 45.100 -0.019 0.000 0.767 258 G HN 1.129 nan 8.290 nan 0.000 0.546 259 K N 0.567 120.969 120.400 0.004 0.000 3.071 259 K HA -0.217 4.088 4.320 -0.026 0.000 0.265 259 K C 1.572 178.197 176.600 0.041 0.000 1.060 259 K CA 0.821 57.120 56.287 0.021 0.000 0.767 259 K CB -1.231 31.279 32.500 0.017 0.000 1.241 259 K HN 0.676 nan 8.250 nan 0.000 0.486 260 E N 1.522 121.745 120.200 0.038 0.000 2.130 260 E HA -0.281 4.053 4.350 -0.026 0.000 0.196 260 E C 1.159 177.829 176.600 0.118 0.000 0.998 260 E CA 2.118 58.555 56.400 0.062 0.000 0.806 260 E CB -0.324 29.395 29.700 0.032 0.000 0.738 260 E HN 0.670 nan 8.360 nan 0.000 0.459 261 D N 1.765 122.225 120.400 0.100 0.000 2.103 261 D HA -0.226 4.399 4.640 -0.026 0.000 0.190 261 D C 2.290 178.690 176.300 0.166 0.000 0.997 261 D CA 1.335 55.416 54.000 0.135 0.000 0.833 261 D CB -0.560 40.292 40.800 0.087 0.000 0.961 261 D HN 0.233 nan 8.370 nan 0.000 0.447 262 L N 0.902 122.192 121.223 0.112 0.000 2.093 262 L HA -0.024 4.301 4.340 -0.026 0.000 0.208 262 L C 2.438 179.376 176.870 0.113 0.000 1.085 262 L CA 1.047 55.943 54.840 0.094 0.000 0.755 262 L CB -0.443 41.653 42.059 0.061 0.000 0.904 262 L HN 0.020 nan 8.230 nan 0.000 0.435 263 I N -1.379 119.274 120.570 0.138 0.000 2.208 263 I HA -0.345 3.809 4.170 -0.026 0.000 0.245 263 I C 2.351 178.588 176.117 0.201 0.000 1.097 263 I CA 1.816 63.222 61.300 0.176 0.000 1.363 263 I CB -0.543 37.545 38.000 0.146 0.000 1.051 263 I HN 0.592 nan 8.210 nan 0.000 0.413 264 W N 2.178 123.512 121.300 0.057 0.000 2.476 264 W HA -0.150 4.495 4.660 -0.025 0.000 0.281 264 W C 2.184 178.739 176.519 0.061 0.000 1.230 264 W CA 1.255 58.629 57.345 0.049 0.000 1.287 264 W CB -0.048 29.442 29.460 0.051 0.000 1.108 264 W HN 0.233 nan 8.180 nan 0.000 0.567 265 E N 0.865 121.039 120.200 -0.043 0.000 2.051 265 E HA -0.281 4.053 4.350 -0.026 0.000 0.192 265 E C 2.313 178.832 176.600 -0.136 0.000 0.991 265 E CA 1.590 57.920 56.400 -0.115 0.000 0.799 265 E CB -0.464 29.249 29.700 0.021 0.000 0.748 265 E HN 0.197 nan 8.360 nan 0.000 0.449 266 L N 1.055 122.254 121.223 -0.040 0.000 1.989 266 L HA -0.188 4.136 4.340 -0.026 0.000 0.211 266 L C 2.240 179.101 176.870 -0.015 0.000 1.071 266 L CA 1.707 56.555 54.840 0.013 0.000 0.749 266 L CB -0.553 41.562 42.059 0.094 0.000 0.890 266 L HN 0.229 nan 8.230 nan 0.000 0.431 267 L N -0.519 120.625 121.223 -0.132 0.000 2.141 267 L HA -0.176 4.148 4.340 -0.026 0.000 0.209 267 L C 2.277 178.949 176.870 -0.331 0.000 1.094 267 L CA 1.403 56.044 54.840 -0.332 0.000 0.763 267 L CB -0.662 40.992 42.059 -0.674 0.000 0.908 267 L HN 0.439 nan 8.230 nan 0.000 0.437 268 N N -0.707 117.640 118.700 -0.588 0.000 2.250 268 N HA -0.172 4.553 4.740 -0.026 0.000 0.181 268 N C 1.953 177.331 175.510 -0.220 0.000 1.017 268 N CA 0.858 53.555 53.050 -0.589 0.000 0.866 268 N CB 0.134 37.972 38.487 -1.081 0.000 0.985 268 N HN 0.102 nan 8.380 nan 0.000 0.429 269 Q N 0.228 119.944 119.800 -0.140 0.000 2.084 269 Q HA 0.009 4.333 4.340 -0.026 0.000 0.202 269 Q C 1.985 178.090 176.000 0.175 0.000 0.978 269 Q CA 1.451 57.280 55.803 0.044 0.000 0.844 269 Q CB -0.750 28.025 28.738 0.063 0.000 0.898 269 Q HN 0.494 nan 8.270 nan 0.000 0.426 270 A N 1.503 124.417 122.820 0.157 0.000 1.877 270 A HA -0.257 4.047 4.320 -0.026 0.000 0.216 270 A C 2.076 179.755 177.584 0.159 0.000 1.186 270 A CA 1.973 54.185 52.037 0.292 0.000 0.620 270 A CB -0.687 18.474 19.000 0.269 0.000 0.822 270 A HN 0.576 nan 8.150 nan 0.000 0.443 271 Q N -1.201 118.645 119.800 0.078 0.000 2.167 271 Q HA -0.189 4.135 4.340 -0.026 0.000 0.202 271 Q C 1.580 177.563 176.000 -0.029 0.000 0.970 271 Q CA 1.668 57.493 55.803 0.037 0.000 0.855 271 Q CB -0.308 28.511 28.738 0.134 0.000 0.911 271 Q HN 0.503 nan 8.270 nan 0.000 0.438 272 E N 0.624 120.784 120.200 -0.068 0.000 2.106 272 E HA -0.133 4.201 4.350 -0.026 0.000 0.192 272 E C 1.467 177.866 176.600 -0.335 0.000 0.984 272 E CA 1.480 57.769 56.400 -0.187 0.000 0.806 272 E CB -0.010 29.549 29.700 -0.234 0.000 0.750 272 E HN 0.637 nan 8.360 nan 0.000 0.458 273 H N -2.474 116.376 119.070 -0.367 0.000 2.465 273 H HA 0.136 4.677 4.556 -0.026 0.000 0.289 273 H C 0.388 175.163 175.328 -0.923 0.000 1.022 273 H CA 1.066 56.651 56.048 -0.773 0.000 1.340 273 H CB 0.295 29.285 29.762 -1.287 0.000 1.437 273 H HN 0.107 nan 8.280 nan 0.000 0.539 274 F N -0.820 119.188 119.950 0.097 0.000 2.825 274 F HA 0.348 4.859 4.527 -0.027 0.000 0.322 274 F C 1.453 177.154 175.800 -0.165 0.000 1.127 274 F CA -0.274 57.722 58.000 -0.008 0.000 1.164 274 F CB 0.043 39.107 39.000 0.107 0.000 1.101 274 F HN 0.040 nan 8.300 nan 0.000 0.529 275 G N 0.491 109.265 108.800 -0.043 0.000 2.583 275 G HA2 0.111 4.055 3.960 -0.026 0.000 0.275 275 G HA3 0.111 4.055 3.960 -0.026 0.000 0.275 275 G C 0.110 174.999 174.900 -0.017 0.000 1.342 275 G CA -0.626 44.425 45.100 -0.081 0.000 1.030 275 G HN -0.112 nan 8.290 nan 0.000 0.520 276 K N 0.502 120.939 120.400 0.062 0.000 2.437 276 K HA 0.031 4.336 4.320 -0.026 0.000 0.277 276 K C 0.209 176.806 176.600 -0.004 0.000 1.073 276 K CA 1.003 57.321 56.287 0.053 0.000 1.105 276 K CB 0.363 32.906 32.500 0.071 0.000 0.881 276 K HN 0.618 nan 8.250 nan 0.000 0.475 277 D N 1.187 121.582 120.400 -0.008 0.000 2.653 277 D HA -0.191 4.433 4.640 -0.026 0.000 0.184 277 D C 0.877 177.164 176.300 -0.022 0.000 0.993 277 D CA 1.605 55.594 54.000 -0.018 0.000 1.027 277 D CB -0.096 40.687 40.800 -0.027 0.000 1.089 277 D HN 0.463 nan 8.370 nan 0.000 0.447 278 K N 0.250 120.633 120.400 -0.028 0.000 1.965 278 K HA 0.021 4.325 4.320 -0.026 0.000 0.218 278 K C 1.230 177.818 176.600 -0.021 0.000 1.048 278 K CA 1.258 57.517 56.287 -0.046 0.000 0.960 278 K CB -0.745 31.703 32.500 -0.086 0.000 0.732 278 K HN 0.265 nan 8.250 nan 0.000 0.444 279 S N -0.298 115.416 115.700 0.024 0.000 2.568 279 S HA 0.340 4.794 4.470 -0.026 0.000 0.302 279 S C 0.392 175.039 174.600 0.077 0.000 1.082 279 S CA -0.672 57.578 58.200 0.084 0.000 1.009 279 S CB 1.838 65.164 63.200 0.210 0.000 1.069 279 S HN 0.185 nan 8.310 nan 0.000 0.500 280 K N 1.100 121.543 120.400 0.073 0.000 2.354 280 K HA 0.216 4.520 4.320 -0.026 0.000 0.194 280 K C 1.028 177.663 176.600 0.058 0.000 1.038 280 K CA 0.236 56.549 56.287 0.044 0.000 1.052 280 K CB 0.164 32.685 32.500 0.035 0.000 0.861 280 K HN 0.529 nan 8.250 nan 0.000 0.535 281 E N -0.451 119.815 120.200 0.110 0.000 2.216 281 E HA 0.041 4.375 4.350 -0.026 0.000 0.192 281 E C -0.656 175.928 176.600 -0.027 0.000 0.988 281 E CA 0.654 57.132 56.400 0.130 0.000 0.834 281 E CB 0.270 30.124 29.700 0.257 0.000 0.772 281 E HN 0.049 nan 8.360 nan 0.000 0.479 282 F N -0.298 119.465 119.950 -0.311 0.000 2.628 282 F HA 0.385 4.897 4.527 -0.026 0.000 0.309 282 F C -1.799 173.874 175.800 -0.211 0.000 1.108 282 F CA -0.866 56.812 58.000 -0.537 0.000 0.971 282 F CB 1.524 39.683 39.000 -1.402 0.000 1.279 282 F HN -0.374 nan 8.300 nan 0.000 0.441 283 Q N 5.014 124.211 119.800 -1.005 0.000 2.325 283 Q HA 0.410 4.734 4.340 -0.026 0.000 0.270 283 Q C 0.134 175.498 176.000 -1.060 0.000 1.020 283 Q CA -0.601 54.787 55.803 -0.692 0.000 0.785 283 Q CB 2.056 30.564 28.738 -0.384 0.000 1.259 283 Q HN 0.777 nan 8.270 nan 0.000 0.452 284 L N 1.630 122.384 121.223 -0.781 0.000 2.141 284 L HA 0.065 4.389 4.340 -0.026 0.000 0.209 284 L C 0.090 176.503 176.870 -0.761 0.000 1.094 284 L CA 1.712 56.032 54.840 -0.867 0.000 0.763 284 L CB 0.114 41.551 42.059 -1.035 0.000 0.908 284 L HN 0.672 nan 8.230 nan 0.000 0.437 285 F N -0.729 119.090 119.950 -0.219 0.000 2.963 285 F HA 0.427 4.939 4.527 -0.024 0.000 0.321 285 F C 0.499 176.227 175.800 -0.120 0.000 1.234 285 F CA -0.343 57.579 58.000 -0.131 0.000 1.296 285 F CB -0.584 38.312 39.000 -0.173 0.000 0.981 285 F HN 0.037 nan 8.300 nan 0.000 0.507 286 S N -1.542 114.128 115.700 -0.050 0.000 2.627 286 S HA 0.768 5.222 4.470 -0.026 0.000 0.268 286 S C -0.854 173.668 174.600 -0.131 0.000 1.130 286 S CA -0.747 57.415 58.200 -0.063 0.000 0.819 286 S CB 2.013 65.167 63.200 -0.076 0.000 1.100 286 S HN 0.102 nan 8.310 nan 0.000 0.465 287 S N 0.545 116.192 115.700 -0.088 0.000 2.558 287 S HA 0.615 5.070 4.470 -0.026 0.000 0.277 287 S C -2.639 171.899 174.600 -0.104 0.000 1.143 287 S CA -0.785 57.374 58.200 -0.069 0.000 0.865 287 S CB 1.678 64.907 63.200 0.048 0.000 1.102 287 S HN 0.678 nan 8.310 nan 0.000 0.454 288 P HA 0.105 nan 4.420 nan 0.000 0.242 288 P C 0.320 177.400 177.300 -0.366 0.000 1.197 288 P CA 0.747 63.672 63.100 -0.292 0.000 0.765 288 P CB -0.309 31.177 31.700 -0.356 0.000 0.936 289 H N -0.719 118.287 119.070 -0.107 0.000 2.539 289 H HA 0.450 4.990 4.556 -0.026 0.000 0.269 289 H C 1.194 176.321 175.328 -0.336 0.000 0.980 289 H CA 0.619 56.528 56.048 -0.232 0.000 1.152 289 H CB 0.343 30.011 29.762 -0.157 0.000 1.407 289 H HN 0.226 nan 8.280 nan 0.000 0.564 290 G N -0.310 108.444 108.800 -0.077 0.000 2.353 290 G HA2 0.098 4.042 3.960 -0.026 0.000 0.308 290 G HA3 0.098 4.042 3.960 -0.026 0.000 0.308 290 G C -1.728 173.177 174.900 0.009 0.000 1.418 290 G CA -1.273 43.797 45.100 -0.050 0.000 0.966 290 G HN -0.012 nan 8.290 nan 0.000 0.638 291 K N 0.966 121.381 120.400 0.026 0.000 2.205 291 K HA 0.548 4.853 4.320 -0.026 0.000 0.279 291 K C 0.070 176.710 176.600 0.066 0.000 1.027 291 K CA 0.274 56.584 56.287 0.038 0.000 0.932 291 K CB 0.603 33.121 32.500 0.030 0.000 1.032 291 K HN 0.554 nan 8.250 nan 0.000 0.466 292 D N 1.968 122.412 120.400 0.074 0.000 2.723 292 D HA -0.214 4.410 4.640 -0.026 0.000 0.236 292 D C -0.849 175.528 176.300 0.128 0.000 1.138 292 D CA 0.757 54.818 54.000 0.101 0.000 0.676 292 D CB -1.387 39.453 40.800 0.067 0.000 1.069 292 D HN 0.370 nan 8.370 nan 0.000 0.430 293 L N 0.255 121.543 121.223 0.109 0.000 2.278 293 L HA 0.315 4.639 4.340 -0.026 0.000 0.287 293 L C 1.947 178.815 176.870 -0.003 0.000 1.072 293 L CA -0.526 54.365 54.840 0.084 0.000 0.819 293 L CB 0.488 42.598 42.059 0.085 0.000 1.176 293 L HN 0.190 nan 8.230 nan 0.000 0.435 294 L N 1.334 122.531 121.223 -0.043 0.000 3.015 294 L HA -0.327 3.997 4.340 -0.026 0.000 0.389 294 L C -0.315 176.243 176.870 -0.520 0.000 0.737 294 L CA 1.380 55.984 54.840 -0.394 0.000 3.213 294 L CB -1.221 40.286 42.059 -0.920 0.000 0.600 294 L HN 0.391 nan 8.230 nan 0.000 0.774 295 F N -0.422 119.733 119.950 0.341 0.000 2.603 295 F HA 0.566 5.077 4.527 -0.027 0.000 0.317 295 F C 0.447 176.432 175.800 0.308 0.000 1.066 295 F CA -1.089 57.191 58.000 0.466 0.000 0.941 295 F CB 1.119 40.465 39.000 0.577 0.000 1.291 295 F HN -0.234 nan 8.300 nan 0.000 0.472 296 K N 0.647 121.262 120.400 0.358 0.000 2.295 296 K HA 0.109 4.413 4.320 -0.026 0.000 0.270 296 K C -0.132 176.513 176.600 0.076 0.000 1.011 296 K CA -0.259 56.087 56.287 0.098 0.000 0.953 296 K CB 0.643 33.147 32.500 0.006 0.000 0.956 296 K HN 0.513 nan 8.250 nan 0.000 0.477 297 D N 0.308 120.738 120.400 0.050 0.000 2.269 297 D HA -0.100 4.524 4.640 -0.026 0.000 0.208 297 D C 1.266 177.528 176.300 -0.064 0.000 0.963 297 D CA 1.093 55.115 54.000 0.037 0.000 0.864 297 D CB 0.069 40.885 40.800 0.027 0.000 0.936 297 D HN 0.478 nan 8.370 nan 0.000 0.505 298 S N -0.618 115.034 115.700 -0.082 0.000 2.650 298 S HA 0.318 4.772 4.470 -0.026 0.000 0.219 298 S C 0.894 175.322 174.600 -0.287 0.000 0.960 298 S CA -0.393 57.741 58.200 -0.110 0.000 0.925 298 S CB 0.024 63.202 63.200 -0.036 0.000 0.775 298 S HN 0.190 nan 8.310 nan 0.000 0.525 299 A N 1.430 123.851 122.820 -0.665 0.000 2.363 299 A HA 0.514 4.818 4.320 -0.026 0.000 0.270 299 A C 0.630 177.357 177.584 -1.427 0.000 1.121 299 A CA -0.508 50.656 52.037 -1.454 0.000 0.800 299 A CB 0.177 18.031 19.000 -1.910 0.000 1.052 299 A HN 0.444 nan 8.150 nan 0.000 0.493 300 H N 1.303 119.638 119.070 -1.225 0.000 2.592 300 H HA 0.322 4.861 4.556 -0.027 0.000 0.265 300 H C 1.193 175.896 175.328 -1.042 0.000 0.955 300 H CA 0.753 56.288 56.048 -0.854 0.000 1.175 300 H CB 0.668 30.146 29.762 -0.474 0.000 1.433 300 H HN 1.004 nan 8.280 nan 0.000 0.537 301 G N -0.676 107.163 108.800 -1.602 0.000 2.404 301 G HA2 0.248 4.192 3.960 -0.026 0.000 0.253 301 G HA3 0.248 4.192 3.960 -0.026 0.000 0.253 301 G C -1.808 172.270 174.900 -1.369 0.000 1.253 301 G CA -0.872 43.517 45.100 -1.185 0.000 0.917 301 G HN 0.011 nan 8.290 nan 0.000 0.480 302 F N -0.101 119.916 119.950 0.111 0.000 2.563 302 F HA 0.824 5.336 4.527 -0.026 0.000 0.316 302 F C 0.144 176.419 175.800 0.791 0.000 1.076 302 F CA -0.800 57.453 58.000 0.421 0.000 0.921 302 F CB 2.314 41.517 39.000 0.339 0.000 1.209 302 F HN 0.308 nan 8.300 nan 0.000 0.462 303 L N 1.957 123.631 121.223 0.752 0.000 2.365 303 L HA 0.480 4.804 4.340 -0.026 0.000 0.273 303 L C -0.461 176.484 176.870 0.126 0.000 1.000 303 L CA -1.042 54.015 54.840 0.362 0.000 0.819 303 L CB 2.294 44.469 42.059 0.193 0.000 1.284 303 L HN 0.532 nan 8.230 nan 0.000 0.418 304 K N 2.062 122.247 120.400 -0.358 0.000 2.316 304 K HA 0.299 4.603 4.320 -0.026 0.000 0.289 304 K C -0.584 175.869 176.600 -0.245 0.000 1.070 304 K CA -0.430 55.504 56.287 -0.589 0.000 0.928 304 K CB 0.925 32.702 32.500 -1.205 0.000 1.039 304 K HN 0.313 nan 8.250 nan 0.000 0.480 305 V N 7.138 126.966 119.914 -0.145 0.000 2.763 305 V HA 0.039 4.144 4.120 -0.026 0.000 0.306 305 V C -1.897 174.126 176.094 -0.118 0.000 1.059 305 V CA -1.249 60.983 62.300 -0.114 0.000 1.138 305 V CB 0.627 32.301 31.823 -0.249 0.000 0.940 305 V HN 0.839 nan 8.190 nan 0.000 0.489 306 P HA 0.121 nan 4.420 nan 0.000 0.265 306 P C -2.319 174.948 177.300 -0.055 0.000 1.193 306 P CA -0.627 62.450 63.100 -0.038 0.000 0.765 306 P CB -0.076 31.638 31.700 0.024 0.000 0.823 307 P HA 0.113 nan 4.420 nan 0.000 0.273 307 P C 0.137 177.424 177.300 -0.021 0.000 1.250 307 P CA -0.050 63.024 63.100 -0.044 0.000 0.793 307 P CB 0.618 32.295 31.700 -0.039 0.000 1.011 308 R N -3.494 116.998 120.500 -0.015 0.000 3.902 308 R HA -0.206 4.118 4.340 -0.026 0.000 0.445 308 R C 0.910 177.216 176.300 0.009 0.000 0.709 308 R CA 1.482 57.583 56.100 0.001 0.000 1.607 308 R CB -2.735 27.569 30.300 0.007 0.000 2.233 308 R HN 0.496 nan 8.270 nan 0.000 0.430 309 M N 2.036 121.636 119.600 -0.001 0.000 2.248 309 M HA 0.051 4.515 4.480 -0.026 0.000 0.345 309 M C 0.019 176.324 176.300 0.009 0.000 1.243 309 M CA 0.810 56.118 55.300 0.013 0.000 1.090 309 M CB 0.429 33.026 32.600 -0.005 0.000 1.683 309 M HN 0.201 nan 8.290 nan 0.000 0.450 310 D N 3.187 123.613 120.400 0.044 0.000 2.340 310 D HA 0.582 5.207 4.640 -0.026 0.000 0.240 310 D C 0.599 176.920 176.300 0.035 0.000 1.001 310 D CA -0.313 53.717 54.000 0.051 0.000 0.888 310 D CB 1.258 42.109 40.800 0.085 0.000 1.310 310 D HN 0.605 nan 8.370 nan 0.000 0.474 311 A N 2.127 124.946 122.820 -0.003 0.000 1.915 311 A HA -0.316 3.988 4.320 -0.026 0.000 0.220 311 A C 1.859 179.391 177.584 -0.086 0.000 1.198 311 A CA 1.841 53.859 52.037 -0.032 0.000 0.647 311 A CB -0.846 18.104 19.000 -0.084 0.000 0.825 311 A HN 0.694 nan 8.150 nan 0.000 0.456 312 K N -1.327 118.891 120.400 -0.304 0.000 2.147 312 K HA -0.120 4.184 4.320 -0.026 0.000 0.205 312 K C 1.978 178.589 176.600 0.019 0.000 1.049 312 K CA 1.776 57.982 56.287 -0.135 0.000 0.936 312 K CB -0.286 32.121 32.500 -0.154 0.000 0.722 312 K HN 0.592 nan 8.250 nan 0.000 0.446 313 M N -0.954 118.678 119.600 0.053 0.000 2.193 313 M HA -0.100 4.364 4.480 -0.026 0.000 0.265 313 M C 1.999 178.379 176.300 0.133 0.000 1.071 313 M CA 1.235 56.591 55.300 0.093 0.000 1.140 313 M CB -0.389 32.269 32.600 0.097 0.000 1.369 313 M HN 0.025 nan 8.290 nan 0.000 0.423 314 Y N 1.005 121.314 120.300 0.016 0.000 2.274 314 Y HA -0.090 4.447 4.550 -0.022 0.000 0.290 314 Y C 1.735 177.661 175.900 0.043 0.000 1.145 314 Y CA 1.441 59.572 58.100 0.052 0.000 1.203 314 Y CB -0.085 38.406 38.460 0.052 0.000 0.984 314 Y HN 0.108 nan 8.280 nan 0.000 0.533 315 L N -1.038 120.184 121.223 -0.003 0.000 2.307 315 L HA 0.239 4.564 4.340 -0.026 0.000 0.211 315 L C 0.998 177.803 176.870 -0.107 0.000 1.099 315 L CA 0.493 55.245 54.840 -0.146 0.000 0.816 315 L CB -0.626 41.411 42.059 -0.037 0.000 0.952 315 L HN 0.302 nan 8.230 nan 0.000 0.455 316 G N -1.008 107.787 108.800 -0.008 0.000 2.697 316 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.686 316 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.686 316 G C -0.085 174.858 174.900 0.073 0.000 1.179 316 G CA -0.114 45.005 45.100 0.033 0.000 0.765 316 G HN 0.241 nan 8.290 nan 0.000 0.649 317 Y N 0.421 120.741 120.300 0.033 0.000 2.128 317 Y HA -0.067 4.463 4.550 -0.033 0.000 0.284 317 Y C 2.296 178.209 175.900 0.021 0.000 1.154 317 Y CA 2.426 60.541 58.100 0.025 0.000 1.149 317 Y CB -0.637 37.832 38.460 0.015 0.000 0.976 317 Y HN 0.703 nan 8.280 nan 0.000 0.505 318 E N 0.233 119.822 120.200 -1.017 0.000 2.033 318 E HA -0.268 4.067 4.350 -0.026 0.000 0.199 318 E C 2.030 178.452 176.600 -0.298 0.000 1.011 318 E CA 1.929 57.883 56.400 -0.743 0.000 0.815 318 E CB -1.074 28.241 29.700 -0.642 0.000 0.755 318 E HN 0.649 nan 8.360 nan 0.000 0.451 319 Y N 1.281 121.415 120.300 -0.276 0.000 2.114 319 Y HA -0.298 4.235 4.550 -0.029 0.000 0.282 319 Y C 2.186 177.952 175.900 -0.224 0.000 1.165 319 Y CA 1.578 59.558 58.100 -0.199 0.000 1.148 319 Y CB -0.298 38.065 38.460 -0.161 0.000 0.972 319 Y HN -0.102 nan 8.280 nan 0.000 0.504 320 V N -0.757 119.094 119.914 -0.105 0.000 2.343 320 V HA -0.332 3.773 4.120 -0.026 0.000 0.247 320 V C 2.246 178.180 176.094 -0.267 0.000 1.051 320 V CA 2.349 64.518 62.300 -0.218 0.000 1.036 320 V CB -1.174 30.632 31.823 -0.028 0.000 0.654 320 V HN 0.473 nan 8.190 nan 0.000 0.451 321 T N 0.586 115.035 114.554 -0.174 0.000 2.652 321 T HA -0.217 4.118 4.350 -0.026 0.000 0.267 321 T C 2.120 176.684 174.700 -0.227 0.000 1.039 321 T CA 1.816 63.831 62.100 -0.142 0.000 1.153 321 T CB -0.564 68.251 68.868 -0.089 0.000 0.863 321 T HN 0.579 nan 8.240 nan 0.000 0.428 322 A N 1.361 124.004 122.820 -0.297 0.000 1.884 322 A HA -0.138 4.167 4.320 -0.026 0.000 0.219 322 A C 2.332 179.690 177.584 -0.377 0.000 1.197 322 A CA 1.753 53.592 52.037 -0.331 0.000 0.637 322 A CB -0.976 17.794 19.000 -0.384 0.000 0.827 322 A HN 0.543 nan 8.150 nan 0.000 0.450 323 I N -1.155 119.115 120.570 -0.501 0.000 2.142 323 I HA -0.270 3.884 4.170 -0.026 0.000 0.240 323 I C 2.802 178.719 176.117 -0.333 0.000 1.078 323 I CA 1.392 62.419 61.300 -0.455 0.000 1.343 323 I CB -0.495 37.122 38.000 -0.638 0.000 1.046 323 I HN 0.306 nan 8.210 nan 0.000 0.405 324 R N 0.771 121.083 120.500 -0.313 0.000 2.091 324 R HA -0.176 4.148 4.340 -0.026 0.000 0.238 324 R C 2.060 178.234 176.300 -0.210 0.000 1.136 324 R CA 1.438 57.431 56.100 -0.178 0.000 0.959 324 R CB -0.828 29.411 30.300 -0.101 0.000 0.856 324 R HN 0.446 nan 8.270 nan 0.000 0.437 325 N N 1.017 119.562 118.700 -0.259 0.000 2.069 325 N HA -0.132 4.592 4.740 -0.026 0.000 0.191 325 N C 1.973 177.059 175.510 -0.706 0.000 1.031 325 N CA 1.186 54.009 53.050 -0.378 0.000 0.852 325 N CB -0.317 38.009 38.487 -0.268 0.000 1.018 325 N HN 0.201 nan 8.380 nan 0.000 0.423 326 L N 0.378 121.279 121.223 -0.536 0.000 2.141 326 L HA -0.035 4.290 4.340 -0.026 0.000 0.209 326 L C 2.330 179.011 176.870 -0.316 0.000 1.094 326 L CA 0.867 55.421 54.840 -0.478 0.000 0.763 326 L CB -0.151 41.748 42.059 -0.267 0.000 0.908 326 L HN 0.105 nan 8.230 nan 0.000 0.437 327 R N -0.095 120.270 120.500 -0.226 0.000 2.100 327 R HA -0.031 4.294 4.340 -0.026 0.000 0.220 327 R C 1.770 178.008 176.300 -0.104 0.000 1.091 327 R CA 0.947 56.978 56.100 -0.115 0.000 0.986 327 R CB 0.050 30.323 30.300 -0.044 0.000 0.888 327 R HN 0.428 nan 8.270 nan 0.000 0.444 328 E N -0.797 119.322 120.200 -0.136 0.000 2.389 328 E HA 0.118 4.452 4.350 -0.026 0.000 0.199 328 E C 1.042 177.587 176.600 -0.091 0.000 0.978 328 E CA 0.375 56.725 56.400 -0.084 0.000 0.912 328 E CB 0.614 30.286 29.700 -0.047 0.000 0.907 328 E HN 0.409 nan 8.360 nan 0.000 0.494 329 G N 2.045 110.710 108.800 -0.225 0.000 2.230 329 G HA2 -0.352 3.592 3.960 -0.026 0.000 0.270 329 G HA3 -0.352 3.592 3.960 -0.026 0.000 0.270 329 G C 0.527 175.519 174.900 0.154 0.000 0.987 329 G CA 1.153 46.211 45.100 -0.071 0.000 0.664 329 G HN 0.286 nan 8.290 nan 0.000 0.539 330 T N 1.098 115.682 114.554 0.051 0.000 2.751 330 T HA 0.381 4.715 4.350 -0.026 0.000 0.279 330 T C 0.705 175.456 174.700 0.085 0.000 0.941 330 T CA 0.438 62.575 62.100 0.062 0.000 1.192 330 T CB 0.526 69.412 68.868 0.030 0.000 0.883 330 T HN 0.419 nan 8.240 nan 0.000 0.534 331 c N 0.000 118.651 118.600 0.086 0.000 2.653 331 c HA 0.000 4.554 4.570 -0.026 0.000 0.325 331 c CA 0.000 56.367 56.329 0.063 0.000 1.963 331 c CB 0.000 42.536 42.510 0.044 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568