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 2cd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG TDREIVNGKL DATA SEQUENCE TLSXXXKGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 K N 2.791 123.250 120.400 0.100 0.000 2.368 2 K HA 0.704 5.024 4.320 -0.000 0.000 0.282 2 K C -1.059 175.668 176.600 0.212 0.000 1.035 2 K CA 0.343 56.717 56.287 0.146 0.000 0.973 2 K CB 0.878 33.508 32.500 0.217 0.000 0.957 2 K HN 0.647 nan 8.250 nan 0.000 0.474 3 A N 4.535 127.429 122.820 0.124 0.000 2.587 3 A HA 0.554 4.874 4.320 -0.000 0.000 0.293 3 A C -1.156 176.465 177.584 0.061 0.000 1.087 3 A CA -0.907 51.212 52.037 0.136 0.000 0.692 3 A CB 0.949 19.947 19.000 -0.004 0.000 1.291 3 A HN 0.701 nan 8.150 nan 0.000 0.407 4 I N 2.153 122.782 120.570 0.100 0.000 2.321 4 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 4 I C -0.478 175.624 176.117 -0.024 0.000 0.998 4 I CA -0.361 60.956 61.300 0.028 0.000 1.227 4 I CB 0.982 39.032 38.000 0.083 0.000 1.368 4 I HN 0.629 nan 8.210 nan 0.000 0.466 5 I N 5.490 126.004 120.570 -0.093 0.000 2.730 5 I HA 0.843 5.013 4.170 -0.000 0.000 0.298 5 I C -0.573 175.516 176.117 -0.047 0.000 1.089 5 I CA -0.861 60.365 61.300 -0.123 0.000 1.041 5 I CB 2.141 39.871 38.000 -0.450 0.000 1.235 5 I HN 0.352 nan 8.210 nan 0.000 0.423 6 V N 1.901 121.833 119.914 0.031 0.000 3.158 6 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 6 V C -0.578 175.576 176.094 0.100 0.000 1.181 6 V CA -0.906 61.424 62.300 0.050 0.000 1.054 6 V CB 2.080 33.932 31.823 0.048 0.000 1.085 6 V HN 0.874 nan 8.190 nan 0.000 0.446 7 K N 1.915 122.362 120.400 0.077 0.000 3.098 7 K HA 0.407 4.727 4.320 -0.000 0.000 0.170 7 K C -2.878 173.755 176.600 0.055 0.000 1.106 7 K CA -1.334 55.004 56.287 0.084 0.000 0.864 7 K CB 1.278 33.827 32.500 0.082 0.000 1.047 7 K HN 0.620 nan 8.250 nan 0.000 0.609 8 P HA 0.025 nan 4.420 nan 0.000 0.267 8 P C -2.149 175.170 177.300 0.033 0.000 1.200 8 P CA -0.750 62.374 63.100 0.041 0.000 0.772 8 P CB 0.427 32.155 31.700 0.046 0.000 0.855 9 P HA 0.086 nan 4.420 nan 0.000 0.257 9 P C -0.238 177.075 177.300 0.021 0.000 1.325 9 P CA 0.177 63.291 63.100 0.022 0.000 0.850 9 P CB 0.231 31.940 31.700 0.015 0.000 1.324 10 N N 0.955 119.669 118.700 0.024 0.000 2.483 10 N HA 0.349 5.089 4.740 -0.000 0.000 0.269 10 N C 0.282 175.805 175.510 0.022 0.000 1.209 10 N CA -0.334 52.729 53.050 0.021 0.000 0.969 10 N CB 0.654 39.154 38.487 0.021 0.000 1.173 10 N HN 0.005 nan 8.380 nan 0.000 0.475 11 A N -0.089 122.741 122.820 0.018 0.000 2.351 11 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 11 A C 0.742 178.335 177.584 0.015 0.000 1.087 11 A CA 0.449 52.495 52.037 0.016 0.000 0.798 11 A CB -0.222 18.785 19.000 0.013 0.000 1.033 11 A HN 0.864 nan 8.150 nan 0.000 0.488 12 G N -1.616 107.192 108.800 0.013 0.000 2.402 12 G HA2 0.481 4.441 3.960 -0.000 0.000 0.666 12 G HA3 0.481 4.441 3.960 -0.000 0.000 0.666 12 G C -1.197 173.707 174.900 0.006 0.000 1.402 12 G CA -0.086 45.019 45.100 0.008 0.000 0.920 12 G HN 2.115 nan 8.290 nan 0.000 0.651 13 V N 1.193 121.105 119.914 -0.003 0.000 2.932 13 V HA 0.856 4.976 4.120 -0.000 0.000 0.307 13 V C -0.846 175.230 176.094 -0.029 0.000 1.147 13 V CA -0.523 61.770 62.300 -0.012 0.000 0.951 13 V CB 2.071 33.892 31.823 -0.003 0.000 1.031 13 V HN 1.081 nan 8.190 nan 0.000 0.426 14 Q N 3.882 123.651 119.800 -0.052 0.000 2.372 14 Q HA 0.683 5.023 4.340 -0.000 0.000 0.273 14 Q C -1.547 174.405 176.000 -0.079 0.000 1.078 14 Q CA -0.837 54.925 55.803 -0.068 0.000 0.806 14 Q CB 3.001 31.685 28.738 -0.090 0.000 1.332 14 Q HN 0.589 nan 8.270 nan 0.000 0.435 15 V N 3.236 123.107 119.914 -0.071 0.000 2.294 15 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 15 V C -0.208 175.841 176.094 -0.075 0.000 1.027 15 V CA -0.292 61.964 62.300 -0.073 0.000 0.823 15 V CB 0.109 31.881 31.823 -0.085 0.000 1.030 15 V HN 0.702 nan 8.190 nan 0.000 0.457 16 K N 1.865 122.215 120.400 -0.084 0.000 2.533 16 K HA 0.573 4.893 4.320 -0.000 0.000 0.284 16 K C -1.472 175.090 176.600 -0.064 0.000 1.025 16 K CA -0.931 55.310 56.287 -0.075 0.000 0.900 16 K CB 2.297 34.742 32.500 -0.091 0.000 1.519 16 K HN 0.334 nan 8.250 nan 0.000 0.432 17 D N 1.124 121.499 120.400 -0.041 0.000 2.308 17 D HA 0.328 4.968 4.640 -0.000 0.000 0.251 17 D C -0.577 175.702 176.300 -0.036 0.000 1.127 17 D CA -0.242 53.746 54.000 -0.019 0.000 0.876 17 D CB 1.220 42.023 40.800 0.004 0.000 1.176 17 D HN 0.547 nan 8.370 nan 0.000 0.446 18 V N 0.852 120.751 119.914 -0.025 0.000 3.040 18 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 18 V C -0.447 175.678 176.094 0.051 0.000 1.115 18 V CA -1.163 61.145 62.300 0.012 0.000 0.998 18 V CB 1.815 33.630 31.823 -0.014 0.000 1.042 18 V HN 0.463 nan 8.190 nan 0.000 0.433 19 D N 2.371 122.829 120.400 0.097 0.000 2.346 19 D HA 0.118 4.758 4.640 -0.000 0.000 0.260 19 D C 1.400 177.727 176.300 0.045 0.000 1.252 19 D CA 0.496 54.536 54.000 0.067 0.000 0.895 19 D CB 1.172 42.013 40.800 0.069 0.000 1.097 19 D HN 0.850 nan 8.370 nan 0.000 0.489 20 E N 3.357 123.557 120.200 0.001 0.000 2.265 20 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 20 E C 0.931 177.516 176.600 -0.026 0.000 0.996 20 E CA 0.776 57.136 56.400 -0.067 0.000 0.832 20 E CB -0.088 29.533 29.700 -0.132 0.000 0.756 20 E HN 0.472 nan 8.360 nan 0.000 0.491 21 K N 0.918 121.326 120.400 0.013 0.000 2.209 21 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 21 K C 1.832 178.422 176.600 -0.017 0.000 1.048 21 K CA 1.112 57.406 56.287 0.012 0.000 0.940 21 K CB 0.016 32.527 32.500 0.019 0.000 0.729 21 K HN 0.086 nan 8.250 nan 0.000 0.451 22 K N 0.473 120.858 120.400 -0.025 0.000 2.404 22 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 22 K C 0.126 176.672 176.600 -0.091 0.000 1.023 22 K CA 0.053 56.299 56.287 -0.069 0.000 1.094 22 K CB 0.257 32.703 32.500 -0.091 0.000 0.841 22 K HN 0.061 nan 8.250 nan 0.000 0.523 23 L N 1.744 122.929 121.223 -0.063 0.000 2.334 23 L HA 0.196 4.536 4.340 -0.000 0.000 0.277 23 L C -0.127 176.673 176.870 -0.117 0.000 1.075 23 L CA -0.900 53.894 54.840 -0.076 0.000 0.804 23 L CB 0.762 42.775 42.059 -0.077 0.000 1.174 23 L HN -0.029 nan 8.230 nan 0.000 0.438 24 D N 1.402 121.705 120.400 -0.162 0.000 2.425 24 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 24 D C -0.020 175.983 176.300 -0.494 0.000 1.147 24 D CA 0.314 54.147 54.000 -0.278 0.000 0.879 24 D CB 1.448 42.116 40.800 -0.221 0.000 1.179 24 D HN 0.391 nan 8.370 nan 0.000 0.456 25 S N 1.742 117.198 115.700 -0.406 0.000 2.501 25 S HA 0.371 4.841 4.470 -0.000 0.000 0.301 25 S C -0.423 173.971 174.600 -0.342 0.000 1.096 25 S CA -0.615 57.402 58.200 -0.305 0.000 1.063 25 S CB 0.457 63.623 63.200 -0.055 0.000 1.042 25 S HN 0.326 nan 8.310 nan 0.000 0.494 26 Y N 2.791 123.230 120.300 0.233 0.000 2.500 26 Y HA 0.518 5.068 4.550 -0.000 0.000 0.246 26 Y C 1.261 177.274 175.900 0.188 0.000 1.146 26 Y CA -0.030 58.186 58.100 0.193 0.000 1.230 26 Y CB 0.602 39.192 38.460 0.216 0.000 1.214 26 Y HN 0.881 nan 8.280 nan 0.000 0.526 27 G N -0.183 108.757 108.800 0.234 0.000 2.393 27 G HA2 0.161 4.121 3.960 -0.000 0.000 0.264 27 G HA3 0.161 4.121 3.960 -0.000 0.000 0.264 27 G C -0.127 174.785 174.900 0.020 0.000 1.221 27 G CA -0.725 44.453 45.100 0.129 0.000 0.912 27 G HN -0.091 nan 8.290 nan 0.000 0.483 28 K N -0.613 119.740 120.400 -0.078 0.000 2.354 28 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 28 K C 0.469 176.925 176.600 -0.240 0.000 1.038 28 K CA 0.184 56.345 56.287 -0.209 0.000 1.052 28 K CB 0.577 32.904 32.500 -0.288 0.000 0.861 28 K HN 0.301 nan 8.250 nan 0.000 0.535 29 I N 2.367 122.778 120.570 -0.265 0.000 2.325 29 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 29 I C -0.061 175.901 176.117 -0.259 0.000 1.019 29 I CA -0.612 60.478 61.300 -0.351 0.000 1.302 29 I CB 1.044 38.766 38.000 -0.463 0.000 1.401 29 I HN -0.071 nan 8.210 nan 0.000 0.485 30 K N 7.641 127.835 120.400 -0.343 0.000 2.258 30 K HA 0.544 4.864 4.320 -0.000 0.000 0.284 30 K C -1.051 175.186 176.600 -0.605 0.000 1.051 30 K CA -0.272 55.602 56.287 -0.687 0.000 0.923 30 K CB 0.695 32.757 32.500 -0.730 0.000 1.046 30 K HN 0.539 nan 8.250 nan 0.000 0.474 31 I N 4.402 124.533 120.570 -0.733 0.000 2.447 31 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 31 I C -0.334 175.446 176.117 -0.562 0.000 1.023 31 I CA -0.866 59.977 61.300 -0.761 0.000 1.083 31 I CB 1.938 39.149 38.000 -1.315 0.000 1.245 31 I HN 0.524 nan 8.210 nan 0.000 0.434 32 R N 4.237 124.533 120.500 -0.340 0.000 2.221 32 R HA 0.380 4.720 4.340 -0.000 0.000 0.327 32 R C -0.514 175.705 176.300 -0.136 0.000 1.033 32 R CA -0.297 55.714 56.100 -0.148 0.000 0.887 32 R CB 0.897 31.121 30.300 -0.127 0.000 1.057 32 R HN 0.588 nan 8.270 nan 0.000 0.455 33 T N 5.340 119.836 114.554 -0.097 0.000 2.902 33 T HA 0.047 4.397 4.350 -0.000 0.000 0.301 33 T C 1.079 175.686 174.700 -0.156 0.000 1.012 33 T CA 0.032 62.053 62.100 -0.133 0.000 1.151 33 T CB 0.854 69.425 68.868 -0.496 0.000 0.946 33 T HN 0.682 nan 8.240 nan 0.000 0.542 34 I N 1.570 122.064 120.570 -0.127 0.000 3.366 34 I HA 0.275 4.445 4.170 -0.000 0.000 0.267 34 I C -0.755 175.159 176.117 -0.338 0.000 1.149 34 I CA -0.029 61.104 61.300 -0.278 0.000 1.436 34 I CB 0.644 38.361 38.000 -0.471 0.000 1.379 34 I HN 0.518 nan 8.210 nan 0.000 0.460 35 Y N 0.875 121.305 120.300 0.216 0.000 2.485 35 Y HA 0.486 5.036 4.550 -0.000 0.000 0.345 35 Y C -0.574 175.461 175.900 0.226 0.000 0.998 35 Y CA -1.009 57.238 58.100 0.245 0.000 1.059 35 Y CB 0.963 39.517 38.460 0.157 0.000 1.234 35 Y HN -0.008 nan 8.280 nan 0.000 0.461 36 N N -0.331 118.629 118.700 0.435 0.000 2.362 36 N HA 0.710 5.450 4.740 -0.000 0.000 0.299 36 N C -0.579 175.049 175.510 0.197 0.000 1.170 36 N CA -0.909 52.311 53.050 0.284 0.000 0.825 36 N CB 1.817 40.494 38.487 0.316 0.000 1.299 36 N HN 0.841 nan 8.380 nan 0.000 0.502 37 G N 0.159 109.020 108.800 0.101 0.000 2.441 37 G HA2 0.689 4.649 3.960 -0.000 0.000 0.334 37 G HA3 0.689 4.649 3.960 -0.000 0.000 0.334 37 G C -0.798 174.105 174.900 0.004 0.000 1.161 37 G CA -0.476 44.653 45.100 0.047 0.000 0.935 37 G HN 0.423 nan 8.290 nan 0.000 0.488 38 I N 0.374 120.952 120.570 0.015 0.000 2.474 38 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 38 I C 0.504 176.637 176.117 0.026 0.000 1.005 38 I CA -0.721 60.586 61.300 0.012 0.000 1.113 38 I CB 1.749 39.767 38.000 0.031 0.000 1.289 38 I HN 0.754 nan 8.210 nan 0.000 0.436 39 C N 1.924 121.256 119.300 0.054 0.000 3.256 39 C HA 0.723 5.183 4.460 -0.000 0.000 0.361 39 C C 1.726 176.775 174.990 0.098 0.000 1.665 39 C CA 0.058 59.132 59.018 0.092 0.000 1.445 39 C CB 0.819 28.647 27.740 0.147 0.000 2.144 39 C HN 0.904 nan 8.230 nan 0.000 0.448 40 G N 0.490 109.346 108.800 0.092 0.000 2.422 40 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 40 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 40 G C 1.223 176.163 174.900 0.067 0.000 1.146 40 G CA 1.835 46.974 45.100 0.064 0.000 0.769 40 G HN 0.918 nan 8.290 nan 0.000 0.547 41 T N 1.193 115.806 114.554 0.099 0.000 2.759 41 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 41 T C 1.912 176.679 174.700 0.112 0.000 1.042 41 T CA 1.417 63.571 62.100 0.090 0.000 1.140 41 T CB -0.236 68.675 68.868 0.073 0.000 0.864 41 T HN 0.235 nan 8.240 nan 0.000 0.455 42 D N 1.001 121.494 120.400 0.155 0.000 2.097 42 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 42 D C 2.445 178.788 176.300 0.071 0.000 0.989 42 D CA 0.980 55.051 54.000 0.118 0.000 0.827 42 D CB -0.199 40.661 40.800 0.100 0.000 0.966 42 D HN 0.143 nan 8.370 nan 0.000 0.456 43 R N 1.150 121.686 120.500 0.059 0.000 2.091 43 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 43 R C 2.215 178.535 176.300 0.034 0.000 1.136 43 R CA 0.980 57.103 56.100 0.040 0.000 0.959 43 R CB -0.472 29.848 30.300 0.033 0.000 0.856 43 R HN 0.375 nan 8.270 nan 0.000 0.437 44 E N -0.196 120.024 120.200 0.034 0.000 2.058 44 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 44 E C 2.000 178.617 176.600 0.029 0.000 0.997 44 E CA 1.515 57.929 56.400 0.025 0.000 0.801 44 E CB -0.244 29.467 29.700 0.018 0.000 0.746 44 E HN 0.286 nan 8.360 nan 0.000 0.450 45 I N 0.714 121.307 120.570 0.039 0.000 2.226 45 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 45 I C 2.410 178.549 176.117 0.035 0.000 1.100 45 I CA 0.758 62.082 61.300 0.040 0.000 1.374 45 I CB -0.251 37.780 38.000 0.053 0.000 1.057 45 I HN -0.022 nan 8.210 nan 0.000 0.413 46 V N 1.033 120.968 119.914 0.035 0.000 2.392 46 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 46 V C 1.264 177.371 176.094 0.022 0.000 1.059 46 V CA 2.113 64.430 62.300 0.028 0.000 1.051 46 V CB -0.867 30.971 31.823 0.026 0.000 0.658 46 V HN 0.486 nan 8.190 nan 0.000 0.455 47 N N -0.045 118.668 118.700 0.021 0.000 2.313 47 N HA 0.285 5.025 4.740 -0.000 0.000 0.207 47 N C 1.092 176.612 175.510 0.017 0.000 1.141 47 N CA 0.604 53.664 53.050 0.017 0.000 0.830 47 N CB 0.446 38.943 38.487 0.015 0.000 1.008 47 N HN 0.466 nan 8.380 nan 0.000 0.481 48 G N 1.163 109.975 108.800 0.019 0.000 2.379 48 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.297 48 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.297 48 G C 1.058 175.968 174.900 0.017 0.000 1.004 48 G CA 0.512 45.623 45.100 0.019 0.000 0.921 48 G HN 0.204 nan 8.290 nan 0.000 0.511 49 K N -0.757 119.654 120.400 0.017 0.000 2.379 49 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 49 K C 1.433 178.043 176.600 0.017 0.000 1.031 49 K CA 0.134 56.430 56.287 0.016 0.000 1.037 49 K CB 0.318 32.826 32.500 0.013 0.000 0.824 49 K HN 0.512 nan 8.250 nan 0.000 0.516 50 L N 3.120 124.354 121.223 0.018 0.000 2.358 50 L HA 0.108 4.448 4.340 -0.000 0.000 0.274 50 L C 0.731 177.606 176.870 0.009 0.000 1.136 50 L CA -0.148 54.700 54.840 0.015 0.000 0.970 50 L CB 0.297 42.365 42.059 0.016 0.000 1.314 50 L HN 0.094 nan 8.230 nan 0.000 0.427 51 T N -0.407 114.151 114.554 0.007 0.000 3.320 51 T HA 0.098 4.448 4.350 -0.000 0.000 0.258 51 T C 0.460 175.158 174.700 -0.003 0.000 1.176 51 T CA 0.303 62.405 62.100 0.004 0.000 1.037 51 T CB -0.643 68.228 68.868 0.005 0.000 0.958 51 T HN 0.265 nan 8.240 nan 0.000 0.545 52 L N 1.738 122.955 121.223 -0.010 0.000 2.329 52 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 52 L C 0.704 177.579 176.870 0.009 0.000 1.014 52 L CA -1.096 53.732 54.840 -0.019 0.000 0.814 52 L CB 1.859 43.877 42.059 -0.068 0.000 1.257 52 L HN 0.160 nan 8.230 nan 0.000 0.424 58 G N 1.742 110.499 108.800 -0.071 0.000 2.212 58 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.266 58 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.266 58 G C -0.051 174.778 174.900 -0.118 0.000 0.978 58 G CA 0.412 45.464 45.100 -0.080 0.000 0.632 58 G HN 0.313 nan 8.290 nan 0.000 0.537 59 K N 0.586 120.900 120.400 -0.144 0.000 2.159 59 K HA 0.409 4.729 4.320 -0.000 0.000 0.266 59 K C 0.017 176.489 176.600 -0.213 0.000 0.975 59 K CA -0.667 55.478 56.287 -0.237 0.000 0.865 59 K CB 1.545 33.889 32.500 -0.261 0.000 1.087 59 K HN -0.024 nan 8.250 nan 0.000 0.446 60 D N 1.293 121.521 120.400 -0.285 0.000 2.323 60 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 60 D C 0.276 176.574 176.300 -0.004 0.000 0.973 60 D CA 0.810 54.739 54.000 -0.118 0.000 0.874 60 D CB 0.057 40.840 40.800 -0.028 0.000 0.930 60 D HN 0.439 nan 8.370 nan 0.000 0.521 61 F N -1.291 118.649 119.950 -0.017 0.000 2.831 61 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 61 F C -1.939 173.846 175.800 -0.025 0.000 1.174 61 F CA -1.710 56.280 58.000 -0.017 0.000 0.918 61 F CB 1.020 40.011 39.000 -0.014 0.000 1.364 61 F HN -0.290 nan 8.300 nan 0.000 0.475 62 L N 1.715 123.178 121.223 0.400 0.000 2.436 62 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 62 L C -1.388 175.624 176.870 0.235 0.000 0.974 62 L CA -0.754 54.220 54.840 0.224 0.000 0.826 62 L CB 2.156 44.266 42.059 0.085 0.000 1.291 62 L HN 0.674 nan 8.230 nan 0.000 0.406 63 V N 5.291 125.309 119.914 0.173 0.000 2.521 63 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 63 V C 0.514 176.608 176.094 0.000 0.000 1.034 63 V CA -0.157 62.185 62.300 0.069 0.000 1.045 63 V CB 0.952 32.784 31.823 0.015 0.000 0.974 63 V HN 0.659 nan 8.190 nan 0.000 0.480 64 L N 4.819 126.052 121.223 0.016 0.000 2.464 64 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 64 L C 0.587 177.458 176.870 0.001 0.000 1.199 64 L CA 1.363 56.217 54.840 0.024 0.000 0.818 64 L CB 0.854 42.940 42.059 0.045 0.000 1.102 64 L HN 1.018 nan 8.230 nan 0.000 0.473 65 G N 2.290 111.111 108.800 0.034 0.000 3.225 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 65 G C -0.261 174.648 174.900 0.017 0.000 1.105 65 G CA 0.001 45.105 45.100 0.006 0.000 0.831 65 G HN 1.348 nan 8.290 nan 0.000 0.578 66 H N 0.188 119.329 119.070 0.118 0.000 2.923 66 H HA 0.330 4.886 4.556 -0.000 0.000 0.268 66 H C 0.019 175.522 175.328 0.293 0.000 1.148 66 H CA 0.342 56.521 56.048 0.217 0.000 1.146 66 H CB 1.045 30.887 29.762 0.134 0.000 1.607 66 H HN 0.574 nan 8.280 nan 0.000 0.566 67 E N 1.527 121.672 120.200 -0.092 0.000 2.155 67 E HA 0.691 5.041 4.350 -0.000 0.000 0.264 67 E C -1.035 175.610 176.600 0.075 0.000 0.886 67 E CA -0.807 55.601 56.400 0.013 0.000 0.752 67 E CB 2.178 31.829 29.700 -0.081 0.000 1.133 67 E HN 0.451 nan 8.360 nan 0.000 0.414 68 A N 3.768 126.637 122.820 0.081 0.000 2.520 68 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 68 A C -1.179 176.493 177.584 0.146 0.000 1.051 68 A CA -0.592 51.489 52.037 0.074 0.000 0.690 68 A CB 1.067 19.974 19.000 -0.156 0.000 1.281 68 A HN 0.579 nan 8.150 nan 0.000 0.402 69 I N 1.539 122.244 120.570 0.224 0.000 2.465 69 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 69 I C 0.596 176.824 176.117 0.185 0.000 1.014 69 I CA -0.471 60.970 61.300 0.234 0.000 1.093 69 I CB 2.411 40.602 38.000 0.319 0.000 1.267 69 I HN 0.807 nan 8.210 nan 0.000 0.431 70 G N 4.038 112.914 108.800 0.127 0.000 2.630 70 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 70 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 70 G C -1.732 173.122 174.900 -0.078 0.000 1.285 70 G CA -0.591 44.492 45.100 -0.028 0.000 0.958 70 G HN 0.354 nan 8.290 nan 0.000 0.479 71 V N 0.516 120.351 119.914 -0.131 0.000 2.513 71 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 71 V C -0.116 175.876 176.094 -0.169 0.000 1.035 71 V CA -0.626 61.611 62.300 -0.105 0.000 0.889 71 V CB 1.610 33.387 31.823 -0.076 0.000 0.988 71 V HN 0.543 nan 8.190 nan 0.000 0.440 72 V N 6.075 125.916 119.914 -0.122 0.000 2.521 72 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 72 V C 1.182 177.196 176.094 -0.133 0.000 1.034 72 V CA 0.484 62.698 62.300 -0.143 0.000 1.045 72 V CB 1.092 32.898 31.823 -0.030 0.000 0.974 72 V HN 1.105 nan 8.190 nan 0.000 0.480 73 E N 3.349 123.432 120.200 -0.194 0.000 2.190 73 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 73 E C 0.283 176.806 176.600 -0.129 0.000 0.978 73 E CA 0.780 57.063 56.400 -0.194 0.000 0.839 73 E CB 0.466 29.981 29.700 -0.309 0.000 0.787 73 E HN 0.747 nan 8.360 nan 0.000 0.473 74 E N -0.183 119.961 120.200 -0.094 0.000 2.321 74 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 74 E C -1.226 175.395 176.600 0.034 0.000 0.902 74 E CA -0.507 55.874 56.400 -0.031 0.000 0.758 74 E CB 1.878 31.561 29.700 -0.028 0.000 1.213 74 E HN -0.097 nan 8.360 nan 0.000 0.426 75 S N 1.929 117.665 115.700 0.059 0.000 2.546 75 S HA 0.110 4.580 4.470 -0.000 0.000 0.290 75 S C -0.296 174.427 174.600 0.205 0.000 1.290 75 S CA 0.262 58.528 58.200 0.109 0.000 1.069 75 S CB 0.150 63.384 63.200 0.057 0.000 0.846 75 S HN 0.479 nan 8.310 nan 0.000 0.495 76 Y N 1.547 121.902 120.300 0.091 0.000 3.326 76 Y HA 0.343 4.893 4.550 0.000 0.000 0.306 76 Y C 0.459 176.461 175.900 0.170 0.000 1.652 76 Y CA -0.797 57.378 58.100 0.125 0.000 0.810 76 Y CB 0.759 39.292 38.460 0.122 0.000 1.269 76 Y HN 0.590 nan 8.280 nan 0.000 0.744 77 H N 0.722 119.741 119.070 -0.085 0.000 2.741 77 H HA 0.290 4.846 4.556 -0.000 0.000 0.282 77 H C 0.476 175.871 175.328 0.111 0.000 1.122 77 H CA 0.849 56.847 56.048 -0.083 0.000 1.293 77 H CB 0.528 30.147 29.762 -0.238 0.000 1.415 77 H HN 0.940 nan 8.280 nan 0.000 0.472 78 G N 4.784 113.425 108.800 -0.264 0.000 2.268 78 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 78 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 78 G C -0.088 174.582 174.900 -0.384 0.000 1.010 78 G CA -0.012 44.884 45.100 -0.340 0.000 0.618 78 G HN 0.509 nan 8.290 nan 0.000 0.516 79 F N 2.645 122.598 119.950 0.005 0.000 2.404 79 F HA 0.665 5.192 4.527 0.000 0.000 0.354 79 F C 0.748 176.552 175.800 0.008 0.000 1.122 79 F CA -0.548 57.464 58.000 0.020 0.000 1.080 79 F CB 1.976 41.010 39.000 0.057 0.000 1.131 79 F HN 0.006 nan 8.300 nan 0.000 0.471 80 S N 2.309 118.075 115.700 0.110 0.000 2.554 80 S HA 0.163 4.633 4.470 -0.000 0.000 0.278 80 S C -0.290 174.347 174.600 0.063 0.000 1.242 80 S CA -0.861 57.376 58.200 0.061 0.000 1.051 80 S CB 1.194 64.400 63.200 0.010 0.000 0.986 80 S HN 0.644 nan 8.310 nan 0.000 0.502 81 Q N 0.608 120.429 119.800 0.034 0.000 2.398 81 Q HA 0.160 4.500 4.340 -0.000 0.000 0.329 81 Q C 1.223 177.224 176.000 0.002 0.000 1.079 81 Q CA 1.338 57.144 55.803 0.004 0.000 1.041 81 Q CB -0.217 28.515 28.738 -0.010 0.000 1.084 81 Q HN 1.103 nan 8.270 nan 0.000 0.386 82 G N 3.468 112.263 108.800 -0.010 0.000 2.241 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 82 G C -0.387 174.521 174.900 0.014 0.000 0.998 82 G CA 0.044 45.142 45.100 -0.005 0.000 0.621 82 G HN 0.707 nan 8.290 nan 0.000 0.519 83 D N 0.924 121.345 120.400 0.034 0.000 2.443 83 D HA 0.438 5.078 4.640 -0.000 0.000 0.239 83 D C 1.080 177.418 176.300 0.064 0.000 1.136 83 D CA 0.260 54.298 54.000 0.063 0.000 0.879 83 D CB 0.663 41.535 40.800 0.120 0.000 1.195 83 D HN 0.395 nan 8.370 nan 0.000 0.443 84 L N 1.867 123.135 121.223 0.074 0.000 2.312 84 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 84 L C 0.155 177.091 176.870 0.110 0.000 1.070 84 L CA -0.916 53.972 54.840 0.080 0.000 0.805 84 L CB 1.199 43.318 42.059 0.101 0.000 1.174 84 L HN 0.137 nan 8.230 nan 0.000 0.434 85 V N 1.328 121.298 119.914 0.093 0.000 2.962 85 V HA 0.666 4.786 4.120 -0.000 0.000 0.313 85 V C -0.628 175.543 176.094 0.128 0.000 1.099 85 V CA -0.832 61.538 62.300 0.117 0.000 0.971 85 V CB 2.063 33.922 31.823 0.059 0.000 1.028 85 V HN 0.877 nan 8.190 nan 0.000 0.430 86 M N 5.309 124.999 119.600 0.150 0.000 2.321 86 M HA 0.687 5.167 4.480 -0.000 0.000 0.315 86 M C -2.936 173.414 176.300 0.083 0.000 1.052 86 M CA -1.955 53.439 55.300 0.158 0.000 0.936 86 M CB 2.842 35.589 32.600 0.244 0.000 1.639 86 M HN 0.615 nan 8.290 nan 0.000 0.433 87 P HA 0.179 nan 4.420 nan 0.000 0.284 87 P C -0.881 176.319 177.300 -0.167 0.000 1.253 87 P CA -0.324 62.692 63.100 -0.140 0.000 0.800 87 P CB 1.163 32.517 31.700 -0.577 0.000 0.961 88 V N 4.153 123.914 119.914 -0.255 0.000 2.572 88 V HA -0.024 4.096 4.120 -0.000 0.000 0.291 88 V C 1.939 178.010 176.094 -0.039 0.000 1.039 88 V CA 0.360 62.404 62.300 -0.427 0.000 1.055 88 V CB -0.090 31.479 31.823 -0.423 0.000 0.969 88 V HN 0.692 nan 8.190 nan 0.000 0.482 89 N N 4.165 122.954 118.700 0.148 0.000 2.387 89 N HA -0.010 4.730 4.740 -0.000 0.000 0.176 89 N C 1.065 176.616 175.510 0.068 0.000 1.022 89 N CA -0.131 53.050 53.050 0.219 0.000 0.883 89 N CB 0.283 38.990 38.487 0.366 0.000 1.019 89 N HN 0.599 nan 8.380 nan 0.000 0.435 90 R N 0.990 121.525 120.500 0.058 0.000 2.254 90 R HA 0.322 4.662 4.340 -0.000 0.000 0.318 90 R C -0.825 175.459 176.300 -0.027 0.000 1.031 90 R CA -0.487 55.618 56.100 0.009 0.000 0.905 90 R CB 0.688 30.948 30.300 -0.067 0.000 1.050 90 R HN 0.206 nan 8.270 nan 0.000 0.456 91 R N 1.865 122.343 120.500 -0.037 0.000 2.854 91 R HA 0.383 4.723 4.340 -0.000 0.000 0.271 91 R C -0.186 176.151 176.300 0.062 0.000 0.994 91 R CA -0.924 55.127 56.100 -0.083 0.000 0.945 91 R CB 1.967 32.033 30.300 -0.389 0.000 1.194 91 R HN 0.787 nan 8.270 nan 0.000 0.476 92 G N -0.336 108.529 108.800 0.107 0.000 2.634 92 G HA2 0.147 4.107 3.960 -0.000 0.000 0.255 92 G HA3 0.147 4.107 3.960 -0.000 0.000 0.255 92 G C 0.916 175.899 174.900 0.139 0.000 1.205 92 G CA -0.559 44.632 45.100 0.151 0.000 0.884 92 G HN 0.881 nan 8.290 nan 0.000 0.549 93 C N -0.971 118.418 119.300 0.149 0.000 2.562 93 C HA 0.480 4.940 4.460 -0.000 0.000 0.266 93 C C 2.162 177.198 174.990 0.076 0.000 1.382 93 C CA 0.191 59.270 59.018 0.102 0.000 1.742 93 C CB -0.991 26.813 27.740 0.105 0.000 1.812 93 C HN 1.886 nan 8.230 nan 0.000 0.559 94 G N 1.524 110.377 108.800 0.087 0.000 2.184 94 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 94 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 94 G C 0.517 175.454 174.900 0.061 0.000 0.975 94 G CA 1.053 46.197 45.100 0.074 0.000 0.642 94 G HN 0.693 nan 8.290 nan 0.000 0.536 95 I N -0.229 120.379 120.570 0.062 0.000 3.366 95 I HA 0.198 4.368 4.170 -0.000 0.000 0.267 95 I C 2.127 178.277 176.117 0.055 0.000 1.149 95 I CA 0.298 61.629 61.300 0.051 0.000 1.436 95 I CB -0.705 37.322 38.000 0.044 0.000 1.379 95 I HN 0.458 nan 8.210 nan 0.000 0.460 96 C N 1.516 120.857 119.300 0.068 0.000 2.500 96 C HA 0.351 4.811 4.460 -0.000 0.000 0.367 96 C C 1.989 177.019 174.990 0.067 0.000 1.283 96 C CA -0.507 58.553 59.018 0.069 0.000 2.456 96 C CB 1.374 29.165 27.740 0.085 0.000 2.457 96 C HN 0.383 nan 8.230 nan 0.000 0.632 97 R N 0.873 121.408 120.500 0.058 0.000 2.092 97 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 97 R C 2.142 178.477 176.300 0.058 0.000 1.119 97 R CA 1.679 57.808 56.100 0.049 0.000 0.970 97 R CB -0.248 30.073 30.300 0.034 0.000 0.864 97 R HN 0.747 nan 8.270 nan 0.000 0.440 98 N N 0.386 119.133 118.700 0.077 0.000 2.120 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 98 N C 1.800 177.376 175.510 0.110 0.000 1.024 98 N CA 1.302 54.413 53.050 0.100 0.000 0.852 98 N CB -0.309 38.269 38.487 0.152 0.000 1.003 98 N HN 0.244 nan 8.380 nan 0.000 0.424 99 C N 1.014 120.382 119.300 0.113 0.000 2.425 99 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 99 C C 2.786 177.834 174.990 0.098 0.000 1.280 99 C CA 0.159 59.246 59.018 0.117 0.000 1.744 99 C CB -1.151 26.665 27.740 0.126 0.000 1.989 99 C HN 0.406 nan 8.230 nan 0.000 0.491 100 L N 1.072 122.342 121.223 0.079 0.000 2.376 100 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 100 L C 2.073 178.973 176.870 0.050 0.000 1.133 100 L CA 1.028 55.905 54.840 0.062 0.000 0.816 100 L CB -0.369 41.720 42.059 0.050 0.000 0.933 100 L HN 0.411 nan 8.230 nan 0.000 0.449 101 V N -3.587 116.358 119.914 0.051 0.000 3.514 101 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 101 V C 1.147 177.270 176.094 0.049 0.000 1.346 101 V CA 0.303 62.627 62.300 0.039 0.000 1.156 101 V CB -0.414 31.427 31.823 0.029 0.000 1.029 101 V HN 0.436 nan 8.190 nan 0.000 0.428 102 G N 1.219 110.060 108.800 0.069 0.000 2.132 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 102 G C 0.156 175.120 174.900 0.107 0.000 1.000 102 G CA 0.134 45.281 45.100 0.079 0.000 0.693 102 G HN 0.497 nan 8.290 nan 0.000 0.515 103 R N -0.192 120.383 120.500 0.124 0.000 2.835 103 R HA 0.269 4.609 4.340 -0.000 0.000 0.290 103 R C -1.835 174.566 176.300 0.169 0.000 1.410 103 R CA -1.335 54.868 56.100 0.172 0.000 1.590 103 R CB 1.127 31.546 30.300 0.199 0.000 1.288 103 R HN 0.284 nan 8.270 nan 0.000 0.637 104 P HA -0.110 nan 4.420 nan 0.000 0.234 104 P C 0.444 177.663 177.300 -0.135 0.000 1.167 104 P CA 0.752 63.874 63.100 0.036 0.000 0.763 104 P CB 0.298 32.023 31.700 0.042 0.000 0.835 105 D N -0.370 119.982 120.400 -0.080 0.000 2.263 105 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 105 D C 0.838 176.901 176.300 -0.395 0.000 0.971 105 D CA 0.858 54.708 54.000 -0.251 0.000 0.867 105 D CB -1.018 39.696 40.800 -0.143 0.000 0.929 105 D HN 0.242 nan 8.370 nan 0.000 0.492 106 F N 0.707 120.637 119.950 -0.034 0.000 2.708 106 F HA 0.202 4.729 4.527 0.000 0.000 0.300 106 F C 0.797 176.612 175.800 0.026 0.000 1.118 106 F CA -1.089 56.912 58.000 0.001 0.000 1.307 106 F CB 0.177 39.192 39.000 0.025 0.000 0.986 106 F HN -0.066 nan 8.300 nan 0.000 0.522 107 C N 1.551 120.927 119.300 0.127 0.000 2.538 107 C HA -0.058 4.402 4.460 -0.000 0.000 0.408 107 C C 1.857 176.956 174.990 0.182 0.000 1.421 107 C CA 0.378 59.506 59.018 0.183 0.000 1.642 107 C CB -0.148 27.776 27.740 0.306 0.000 2.553 107 C HN 0.704 nan 8.230 nan 0.000 0.604 108 E N 1.360 121.652 120.200 0.153 0.000 2.385 108 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 108 E C 1.896 178.556 176.600 0.100 0.000 1.013 108 E CA 1.271 57.742 56.400 0.118 0.000 0.866 108 E CB 0.234 29.989 29.700 0.093 0.000 0.832 108 E HN 0.985 nan 8.360 nan 0.000 0.500 109 T N -3.745 110.875 114.554 0.111 0.000 3.015 109 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 109 T C 1.672 176.402 174.700 0.049 0.000 1.057 109 T CA 0.454 62.595 62.100 0.068 0.000 1.066 109 T CB 0.576 69.477 68.868 0.055 0.000 0.959 109 T HN 0.176 nan 8.240 nan 0.000 0.488 110 G N 1.740 110.607 108.800 0.111 0.000 2.155 110 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 110 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 110 G C 0.450 175.152 174.900 -0.330 0.000 0.983 110 G CA 0.328 45.428 45.100 -0.001 0.000 0.676 110 G HN 0.537 nan 8.290 nan 0.000 0.528 111 E N -0.067 120.043 120.200 -0.149 0.000 2.394 111 E HA 0.234 4.584 4.350 -0.000 0.000 0.191 111 E C 1.054 177.564 176.600 -0.151 0.000 1.044 111 E CA -0.402 55.894 56.400 -0.173 0.000 0.939 111 E CB -0.368 29.299 29.700 -0.054 0.000 1.089 111 E HN 0.693 nan 8.360 nan 0.000 0.456 112 F N -0.122 119.856 119.950 0.047 0.000 2.490 112 F HA 0.516 5.043 4.527 0.000 0.000 0.336 112 F C 1.094 176.913 175.800 0.033 0.000 1.178 112 F CA -1.069 56.948 58.000 0.029 0.000 1.301 112 F CB 0.273 39.289 39.000 0.026 0.000 1.175 112 F HN -0.161 nan 8.300 nan 0.000 0.593 113 G N 0.378 109.289 108.800 0.185 0.000 2.412 113 G HA2 0.543 4.503 3.960 -0.000 0.000 0.318 113 G HA3 0.543 4.503 3.960 -0.000 0.000 0.318 113 G C -1.547 173.447 174.900 0.155 0.000 1.146 113 G CA -0.863 44.271 45.100 0.057 0.000 0.882 113 G HN 0.743 nan 8.290 nan 0.000 0.501 114 E N 0.383 120.643 120.200 0.101 0.000 2.279 114 E HA 0.454 4.804 4.350 -0.000 0.000 0.252 114 E C -0.048 176.537 176.600 -0.025 0.000 0.894 114 E CA -0.674 55.776 56.400 0.084 0.000 0.785 114 E CB 1.923 31.719 29.700 0.161 0.000 1.237 114 E HN 0.699 nan 8.360 nan 0.000 0.418 115 A N 2.172 124.928 122.820 -0.106 0.000 2.567 115 A HA 0.388 4.708 4.320 -0.000 0.000 0.240 115 A C 1.408 178.892 177.584 -0.168 0.000 1.053 115 A CA 1.012 52.884 52.037 -0.275 0.000 0.755 115 A CB -0.425 18.272 19.000 -0.506 0.000 0.978 115 A HN 0.977 nan 8.150 nan 0.000 0.507 116 G N 1.421 110.107 108.800 -0.192 0.000 2.168 116 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 116 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 116 G C 0.493 175.410 174.900 0.029 0.000 0.977 116 G CA 0.898 45.954 45.100 -0.074 0.000 0.659 116 G HN 0.863 nan 8.290 nan 0.000 0.533 117 I N -2.482 118.102 120.570 0.023 0.000 4.193 117 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 117 I C 0.375 176.562 176.117 0.116 0.000 1.175 117 I CA 0.226 61.563 61.300 0.061 0.000 1.320 117 I CB 0.885 38.907 38.000 0.036 0.000 1.523 117 I HN 0.202 nan 8.210 nan 0.000 0.450 118 H N 0.861 119.910 119.070 -0.036 0.000 3.137 118 H HA 0.310 4.866 4.556 -0.000 0.000 0.336 118 H C -0.261 175.030 175.328 -0.061 0.000 1.055 118 H CA -1.080 54.939 56.048 -0.048 0.000 1.349 118 H CB 1.053 30.782 29.762 -0.055 0.000 1.939 118 H HN 0.100 nan 8.280 nan 0.000 0.487 119 K N 2.523 122.650 120.400 -0.456 0.000 3.584 119 K HA -0.188 4.132 4.320 -0.000 0.000 0.300 119 K C -0.633 175.861 176.600 -0.177 0.000 1.285 119 K CA 1.699 57.757 56.287 -0.382 0.000 1.008 119 K CB -0.858 31.352 32.500 -0.485 0.000 1.271 119 K HN 0.608 nan 8.250 nan 0.000 0.447 120 M N 1.117 120.639 119.600 -0.129 0.000 2.238 120 M HA 0.189 4.669 4.480 -0.000 0.000 0.278 120 M C -1.207 175.050 176.300 -0.071 0.000 1.040 120 M CA -0.773 54.487 55.300 -0.067 0.000 0.969 120 M CB 2.065 34.551 32.600 -0.190 0.000 1.694 120 M HN -0.094 nan 8.290 nan 0.000 0.472 121 D N 2.495 122.890 120.400 -0.009 0.000 2.533 121 D HA 0.130 4.770 4.640 -0.000 0.000 0.236 121 D C 0.498 176.620 176.300 -0.296 0.000 1.137 121 D CA 0.827 54.775 54.000 -0.085 0.000 0.867 121 D CB 1.098 41.861 40.800 -0.062 0.000 1.170 121 D HN 0.771 nan 8.370 nan 0.000 0.474 122 G N 0.664 109.240 108.800 -0.374 0.000 2.504 122 G HA2 0.235 4.195 3.960 -0.000 0.000 0.257 122 G HA3 0.235 4.195 3.960 -0.000 0.000 0.257 122 G C 0.033 174.426 174.900 -0.845 0.000 1.451 122 G CA -0.328 44.336 45.100 -0.727 0.000 1.059 122 G HN 0.440 nan 8.290 nan 0.000 0.550 123 F N -1.005 118.784 119.950 -0.269 0.000 2.683 123 F HA 0.408 4.935 4.527 0.000 0.000 0.306 123 F C 1.252 176.882 175.800 -0.284 0.000 1.102 123 F CA -0.250 57.458 58.000 -0.487 0.000 1.244 123 F CB 0.332 38.863 39.000 -0.781 0.000 1.029 123 F HN -0.022 nan 8.300 nan 0.000 0.545 124 M N 2.946 122.550 119.600 0.006 0.000 3.422 124 M HA 0.272 4.752 4.480 -0.000 0.000 0.248 124 M C -0.190 176.196 176.300 0.142 0.000 1.433 124 M CA 0.381 55.787 55.300 0.177 0.000 1.592 124 M CB -0.404 32.346 32.600 0.251 0.000 1.078 124 M HN 0.121 nan 8.290 nan 0.000 0.578 125 R N -1.395 118.945 120.500 -0.266 0.000 2.710 125 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 125 R C -0.305 175.546 176.300 -0.749 0.000 1.021 125 R CA -0.987 54.936 56.100 -0.295 0.000 0.889 125 R CB 1.136 31.344 30.300 -0.154 0.000 1.243 125 R HN 0.176 nan 8.270 nan 0.000 0.464 126 E N 0.883 120.821 120.200 -0.436 0.000 2.118 126 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 126 E C -0.186 176.369 176.600 -0.076 0.000 0.992 126 E CA 2.052 58.300 56.400 -0.253 0.000 0.804 126 E CB 0.082 29.845 29.700 0.105 0.000 0.741 126 E HN 0.549 nan 8.360 nan 0.000 0.458 127 W N -0.913 120.321 121.300 -0.110 0.000 3.059 127 W HA 0.394 5.054 4.660 0.000 0.000 0.329 127 W C -1.977 174.589 176.519 0.078 0.000 1.246 127 W CA -1.220 56.073 57.345 -0.086 0.000 1.190 127 W CB -0.268 29.054 29.460 -0.231 0.000 1.423 127 W HN -0.022 nan 8.180 nan 0.000 0.571 128 W N 0.776 122.162 121.300 0.143 0.000 3.118 128 W HA 0.727 5.387 4.660 0.000 0.000 0.328 128 W C -2.418 174.134 176.519 0.055 0.000 1.239 128 W CA -1.815 55.571 57.345 0.069 0.000 1.176 128 W CB 0.695 30.220 29.460 0.108 0.000 1.433 128 W HN 0.298 nan 8.180 nan 0.000 0.562 129 Y N 2.586 123.012 120.300 0.211 0.000 2.323 129 Y HA 0.430 4.980 4.550 -0.000 0.000 0.331 129 Y C 0.264 176.258 175.900 0.157 0.000 1.092 129 Y CA 0.251 58.368 58.100 0.028 0.000 1.150 129 Y CB 1.229 39.720 38.460 0.051 0.000 1.200 129 Y HN 0.377 nan 8.280 nan 0.000 0.472 130 D N 0.502 121.017 120.400 0.191 0.000 2.531 130 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 130 D C -1.685 174.719 176.300 0.174 0.000 1.090 130 D CA -0.550 53.650 54.000 0.334 0.000 0.989 130 D CB 2.132 43.167 40.800 0.393 0.000 1.433 130 D HN 0.485 nan 8.370 nan 0.000 0.492 131 D N 0.792 121.359 120.400 0.279 0.000 2.274 131 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 131 D C -1.604 174.740 176.300 0.074 0.000 1.104 131 D CA -1.928 52.179 54.000 0.178 0.000 0.840 131 D CB 2.047 43.017 40.800 0.283 0.000 1.100 131 D HN -0.023 nan 8.370 nan 0.000 0.477 132 P HA -0.232 nan 4.420 nan 0.000 0.217 132 P C 1.149 178.485 177.300 0.061 0.000 1.148 132 P CA 1.492 64.563 63.100 -0.048 0.000 0.834 132 P CB 0.019 31.852 31.700 0.221 0.000 0.783 133 K N -1.035 119.343 120.400 -0.037 0.000 2.362 133 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 133 K C 1.076 177.517 176.600 -0.264 0.000 1.046 133 K CA 1.192 57.378 56.287 -0.168 0.000 0.952 133 K CB -0.648 31.664 32.500 -0.314 0.000 0.753 133 K HN 0.139 nan 8.250 nan 0.000 0.466 134 Y N 1.395 121.715 120.300 0.034 0.000 2.457 134 Y HA 0.322 4.872 4.550 0.000 0.000 0.263 134 Y C 0.362 176.236 175.900 -0.043 0.000 1.164 134 Y CA -0.412 57.679 58.100 -0.014 0.000 1.274 134 Y CB 0.323 38.790 38.460 0.012 0.000 1.097 134 Y HN -0.110 nan 8.280 nan 0.000 0.523 135 L N 0.434 121.714 121.223 0.096 0.000 2.309 135 L HA 0.513 4.853 4.340 -0.000 0.000 0.282 135 L C -0.508 176.452 176.870 0.150 0.000 1.036 135 L CA -0.932 53.956 54.840 0.081 0.000 0.806 135 L CB 1.550 43.577 42.059 -0.054 0.000 1.220 135 L HN -0.305 nan 8.230 nan 0.000 0.429 136 V N 2.861 122.847 119.914 0.120 0.000 2.435 136 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 136 V C 0.107 176.314 176.094 0.188 0.000 1.030 136 V CA -0.992 61.395 62.300 0.146 0.000 0.881 136 V CB 1.628 33.543 31.823 0.153 0.000 0.983 136 V HN 0.645 nan 8.190 nan 0.000 0.445 137 K N 5.007 125.506 120.400 0.165 0.000 2.379 137 K HA 0.397 4.717 4.320 -0.000 0.000 0.284 137 K C -0.774 175.886 176.600 0.101 0.000 1.044 137 K CA -0.242 56.126 56.287 0.135 0.000 0.974 137 K CB 0.675 33.201 32.500 0.043 0.000 0.962 137 K HN 0.405 nan 8.250 nan 0.000 0.474 138 I N 5.780 126.412 120.570 0.104 0.000 2.330 138 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 138 I C -2.228 173.926 176.117 0.061 0.000 1.025 138 I CA -2.950 58.401 61.300 0.086 0.000 1.197 138 I CB 0.771 38.837 38.000 0.110 0.000 1.358 138 I HN 0.263 nan 8.210 nan 0.000 0.467 139 P HA 0.141 nan 4.420 nan 0.000 0.268 139 P C 0.698 178.019 177.300 0.034 0.000 1.204 139 P CA -0.145 62.968 63.100 0.022 0.000 0.768 139 P CB 0.838 32.539 31.700 0.002 0.000 0.842 140 K N 1.281 121.702 120.400 0.035 0.000 2.152 140 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 140 K C 1.827 178.448 176.600 0.036 0.000 1.048 140 K CA 1.932 58.245 56.287 0.044 0.000 0.933 140 K CB -0.363 32.160 32.500 0.038 0.000 0.721 140 K HN 0.547 nan 8.250 nan 0.000 0.447 141 S N 1.059 116.772 115.700 0.021 0.000 2.547 141 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 141 S C 1.510 176.118 174.600 0.013 0.000 0.980 141 S CA 0.811 59.019 58.200 0.015 0.000 0.941 141 S CB -0.653 62.550 63.200 0.005 0.000 0.763 141 S HN 0.495 nan 8.310 nan 0.000 0.532 142 I N -2.254 118.325 120.570 0.015 0.000 3.833 142 I HA 0.462 4.632 4.170 -0.000 0.000 0.328 142 I C 1.388 177.514 176.117 0.014 0.000 1.554 142 I CA -0.438 60.867 61.300 0.009 0.000 1.116 142 I CB 0.082 38.078 38.000 -0.008 0.000 1.182 142 I HN 0.074 nan 8.210 nan 0.000 0.459 143 E N 2.719 122.939 120.200 0.034 0.000 2.130 143 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 143 E C 1.549 178.120 176.600 -0.049 0.000 0.998 143 E CA 2.371 58.804 56.400 0.055 0.000 0.806 143 E CB 0.109 29.881 29.700 0.120 0.000 0.738 143 E HN 0.799 nan 8.360 nan 0.000 0.459 144 D N 0.699 121.067 120.400 -0.053 0.000 2.117 144 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 144 D C 2.024 178.246 176.300 -0.130 0.000 0.982 144 D CA 1.579 55.513 54.000 -0.111 0.000 0.828 144 D CB -0.611 40.163 40.800 -0.044 0.000 0.967 144 D HN 0.595 nan 8.370 nan 0.000 0.464 145 I N -3.581 116.952 120.570 -0.061 0.000 4.018 145 I HA 0.488 4.658 4.170 -0.000 0.000 0.337 145 I C 1.870 177.969 176.117 -0.030 0.000 1.327 145 I CA -0.026 61.253 61.300 -0.034 0.000 1.100 145 I CB 0.239 38.254 38.000 0.026 0.000 1.025 145 I HN -0.049 nan 8.210 nan 0.000 0.396 146 G N 1.890 110.669 108.800 -0.035 0.000 2.470 146 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 146 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 146 G C 1.415 176.323 174.900 0.013 0.000 1.121 146 G CA 0.653 45.752 45.100 -0.002 0.000 0.766 146 G HN 0.428 nan 8.290 nan 0.000 0.553 147 I N 0.627 121.192 120.570 -0.009 0.000 2.454 147 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 147 I C 2.332 178.454 176.117 0.008 0.000 1.156 147 I CA 0.709 62.024 61.300 0.025 0.000 1.433 147 I CB -0.042 37.967 38.000 0.015 0.000 1.082 147 I HN 0.126 nan 8.210 nan 0.000 0.432 148 L N 0.000 121.217 121.223 -0.010 0.000 2.456 148 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 148 L C 2.545 179.373 176.870 -0.070 0.000 1.148 148 L CA 0.737 55.566 54.840 -0.019 0.000 0.825 148 L CB -0.837 41.233 42.059 0.019 0.000 0.937 148 L HN 0.295 nan 8.230 nan 0.000 0.450 149 A N -0.354 122.419 122.820 -0.077 0.000 1.978 149 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 149 A C 2.334 179.693 177.584 -0.376 0.000 1.170 149 A CA 1.641 53.586 52.037 -0.153 0.000 0.636 149 A CB -0.387 18.588 19.000 -0.041 0.000 0.810 149 A HN 0.417 nan 8.150 nan 0.000 0.448 150 Q N -0.197 119.419 119.800 -0.306 0.000 1.990 150 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 150 Q C -0.589 175.218 176.000 -0.321 0.000 0.980 150 Q CA 2.042 57.567 55.803 -0.464 0.000 0.832 150 Q CB -1.034 27.689 28.738 -0.025 0.000 0.897 150 Q HN 0.496 nan 8.270 nan 0.000 0.427 151 P HA -0.142 nan 4.420 nan 0.000 0.217 151 P C 1.696 178.899 177.300 -0.162 0.000 1.150 151 P CA 0.850 63.905 63.100 -0.074 0.000 0.832 151 P CB -0.239 31.448 31.700 -0.021 0.000 0.787 152 L N 0.225 121.338 121.223 -0.183 0.000 2.131 152 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 152 L C 2.435 179.171 176.870 -0.225 0.000 1.092 152 L CA 1.740 56.464 54.840 -0.194 0.000 0.759 152 L CB -1.627 40.352 42.059 -0.133 0.000 0.903 152 L HN -0.099 nan 8.230 nan 0.000 0.435 153 A N -0.676 121.963 122.820 -0.303 0.000 1.908 153 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 153 A C 1.981 179.485 177.584 -0.133 0.000 1.181 153 A CA 1.981 53.875 52.037 -0.238 0.000 0.627 153 A CB -0.859 17.766 19.000 -0.625 0.000 0.818 153 A HN 0.520 nan 8.150 nan 0.000 0.445 154 D N -0.340 119.984 120.400 -0.128 0.000 2.123 154 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 154 D C 1.650 177.878 176.300 -0.120 0.000 0.992 154 D CA 1.215 55.209 54.000 -0.011 0.000 0.833 154 D CB -0.299 40.611 40.800 0.184 0.000 0.954 154 D HN 0.423 nan 8.370 nan 0.000 0.455 155 I N 1.111 121.465 120.570 -0.360 0.000 2.406 155 I HA -0.136 4.034 4.170 -0.000 0.000 0.249 155 I C 2.233 178.129 176.117 -0.368 0.000 1.122 155 I CA 0.840 61.727 61.300 -0.689 0.000 1.431 155 I CB -0.157 37.251 38.000 -0.986 0.000 1.087 155 I HN -0.094 nan 8.210 nan 0.000 0.424 156 E N 0.607 120.685 120.200 -0.203 0.000 2.051 156 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 156 E C 2.152 178.728 176.600 -0.040 0.000 0.991 156 E CA 0.912 57.294 56.400 -0.030 0.000 0.799 156 E CB -0.356 29.406 29.700 0.103 0.000 0.748 156 E HN 0.329 nan 8.360 nan 0.000 0.449 157 K N 1.288 121.513 120.400 -0.291 0.000 2.057 157 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 157 K C 2.165 178.716 176.600 -0.083 0.000 1.049 157 K CA 1.201 57.175 56.287 -0.522 0.000 0.931 157 K CB -0.163 31.845 32.500 -0.821 0.000 0.714 157 K HN -0.056 nan 8.250 nan 0.000 0.440 158 S N 1.417 117.126 115.700 0.016 0.000 2.356 158 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 158 S C 2.119 176.854 174.600 0.226 0.000 1.032 158 S CA 1.484 59.809 58.200 0.208 0.000 1.005 158 S CB -0.247 63.215 63.200 0.437 0.000 0.867 158 S HN 0.311 nan 8.310 nan 0.000 0.449 159 I N 1.475 122.136 120.570 0.152 0.000 2.252 159 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 159 I C 2.719 178.943 176.117 0.178 0.000 1.102 159 I CA 1.280 62.668 61.300 0.146 0.000 1.385 159 I CB -0.467 37.500 38.000 -0.055 0.000 1.064 159 I HN 0.396 nan 8.210 nan 0.000 0.414 160 E N 1.465 121.761 120.200 0.159 0.000 2.070 160 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 160 E C 2.103 178.793 176.600 0.150 0.000 1.004 160 E CA 1.888 58.383 56.400 0.158 0.000 0.805 160 E CB -0.067 29.756 29.700 0.205 0.000 0.744 160 E HN 0.511 nan 8.360 nan 0.000 0.451 161 E N 0.173 120.470 120.200 0.163 0.000 2.072 161 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 161 E C 2.227 178.905 176.600 0.130 0.000 0.985 161 E CA 1.177 57.675 56.400 0.164 0.000 0.801 161 E CB -0.110 29.715 29.700 0.209 0.000 0.750 161 E HN 0.374 nan 8.360 nan 0.000 0.452 162 I N 0.964 121.629 120.570 0.158 0.000 2.163 162 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 162 I C 2.398 178.551 176.117 0.060 0.000 1.085 162 I CA 1.084 62.464 61.300 0.132 0.000 1.347 162 I CB -0.241 37.914 38.000 0.259 0.000 1.044 162 I HN 0.222 nan 8.210 nan 0.000 0.408 163 L N 0.069 121.369 121.223 0.129 0.000 2.131 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 163 L C 2.465 179.359 176.870 0.040 0.000 1.092 163 L CA 1.344 56.251 54.840 0.111 0.000 0.759 163 L CB -0.628 41.522 42.059 0.153 0.000 0.903 163 L HN 0.289 nan 8.230 nan 0.000 0.435 164 E N -0.177 120.051 120.200 0.046 0.000 2.051 164 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 164 E C 2.307 178.898 176.600 -0.016 0.000 0.991 164 E CA 1.274 57.689 56.400 0.024 0.000 0.799 164 E CB -0.107 29.616 29.700 0.038 0.000 0.748 164 E HN 0.204 nan 8.360 nan 0.000 0.449 165 V N 1.603 121.501 119.914 -0.025 0.000 2.324 165 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 165 V C 2.125 178.129 176.094 -0.150 0.000 1.060 165 V CA 1.646 63.905 62.300 -0.068 0.000 1.042 165 V CB -0.383 31.408 31.823 -0.054 0.000 0.650 165 V HN 0.291 nan 8.190 nan 0.000 0.450 166 Q N -0.504 119.148 119.800 -0.247 0.000 2.482 166 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 166 Q C 2.056 177.926 176.000 -0.217 0.000 0.961 166 Q CA 0.541 56.070 55.803 -0.457 0.000 0.945 166 Q CB -0.212 27.896 28.738 -1.051 0.000 1.012 166 Q HN 0.631 nan 8.270 nan 0.000 0.515 167 K N 0.828 121.176 120.400 -0.086 0.000 2.360 167 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 167 K C 1.893 178.477 176.600 -0.026 0.000 1.046 167 K CA 0.656 56.933 56.287 -0.017 0.000 0.945 167 K CB -0.040 32.462 32.500 0.002 0.000 0.750 167 K HN 0.243 nan 8.250 nan 0.000 0.464 168 R N 0.718 121.181 120.500 -0.062 0.000 2.193 168 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 168 R C 0.351 176.629 176.300 -0.036 0.000 1.110 168 R CA 0.672 56.744 56.100 -0.048 0.000 0.988 168 R CB -0.483 29.780 30.300 -0.061 0.000 0.871 168 R HN -0.135 nan 8.270 nan 0.000 0.458 169 V N 3.525 123.409 119.914 -0.050 0.000 2.432 169 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 169 V C -1.359 174.772 176.094 0.061 0.000 1.046 169 V CA -1.447 60.856 62.300 0.005 0.000 0.945 169 V CB 1.441 33.263 31.823 -0.001 0.000 0.992 169 V HN 0.101 nan 8.190 nan 0.000 0.471 170 P HA -0.102 nan 4.420 nan 0.000 0.216 170 P C 0.118 177.469 177.300 0.085 0.000 1.153 170 P CA 1.147 64.283 63.100 0.060 0.000 0.858 170 P CB 0.156 31.884 31.700 0.046 0.000 0.789 171 V N -1.308 118.675 119.914 0.114 0.000 2.447 171 V HA 0.204 4.324 4.120 -0.000 0.000 0.292 171 V C -0.586 175.641 176.094 0.222 0.000 1.021 171 V CA -0.528 61.851 62.300 0.133 0.000 0.850 171 V CB 1.711 33.584 31.823 0.082 0.000 1.005 171 V HN 0.081 nan 8.190 nan 0.000 0.426 172 W N 4.072 125.385 121.300 0.022 0.000 3.127 172 W HA 0.218 4.878 4.660 -0.000 0.000 0.344 172 W C 1.378 177.915 176.519 0.029 0.000 1.151 172 W CA 0.304 57.665 57.345 0.026 0.000 1.765 172 W CB 0.437 29.916 29.460 0.033 0.000 1.085 172 W HN 0.650 nan 8.180 nan 0.000 0.596 173 T N -0.978 113.609 114.554 0.055 0.000 2.732 173 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 173 T C 0.547 175.193 174.700 -0.090 0.000 0.993 173 T CA -0.483 61.587 62.100 -0.050 0.000 0.966 173 T CB 0.906 69.783 68.868 0.015 0.000 1.047 173 T HN -0.092 nan 8.240 nan 0.000 0.527 174 c N 0.136 118.684 118.600 -0.087 0.000 2.484 174 c HA 0.430 5.000 4.570 -0.000 0.000 0.409 174 c C 1.970 176.038 174.090 -0.037 0.000 1.434 174 c CA -0.496 55.786 56.329 -0.079 0.000 1.913 174 c CB 0.723 43.179 42.510 -0.089 0.000 2.028 174 c HN 0.960 nan 8.230 nan 0.000 0.516 175 D N 0.992 121.373 120.400 -0.032 0.000 2.221 175 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 175 D C 1.167 177.462 176.300 -0.009 0.000 0.982 175 D CA 1.460 55.450 54.000 -0.016 0.000 0.857 175 D CB -0.290 40.501 40.800 -0.015 0.000 0.934 175 D HN 0.743 nan 8.370 nan 0.000 0.475 176 D N -1.717 118.676 120.400 -0.011 0.000 2.342 176 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 176 D C 1.476 177.777 176.300 0.002 0.000 1.101 176 D CA 0.504 54.503 54.000 -0.002 0.000 0.837 176 D CB -0.145 40.654 40.800 -0.001 0.000 0.938 176 D HN 0.128 nan 8.370 nan 0.000 0.508 177 G N 0.163 108.962 108.800 -0.000 0.000 2.189 177 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 177 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 177 G C 0.621 175.525 174.900 0.007 0.000 0.975 177 G CA 1.058 46.162 45.100 0.007 0.000 0.644 177 G HN 0.823 nan 8.290 nan 0.000 0.537 178 T N -2.229 112.323 114.554 -0.002 0.000 2.893 178 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 178 T C 1.163 175.842 174.700 -0.035 0.000 0.991 178 T CA -0.366 61.736 62.100 0.002 0.000 0.950 178 T CB 1.387 70.264 68.868 0.015 0.000 1.223 178 T HN 0.345 nan 8.240 nan 0.000 0.585 179 L N 1.199 122.403 121.223 -0.031 0.000 2.818 179 L HA 0.289 4.629 4.340 -0.000 0.000 0.243 179 L C 1.446 178.269 176.870 -0.078 0.000 1.185 179 L CA -0.326 54.446 54.840 -0.112 0.000 0.988 179 L CB -0.451 41.561 42.059 -0.078 0.000 1.292 179 L HN 0.546 nan 8.230 nan 0.000 0.519 180 N N 0.632 119.314 118.700 -0.030 0.000 2.289 180 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 180 N C 1.912 177.406 175.510 -0.026 0.000 1.016 180 N CA 1.506 54.555 53.050 -0.001 0.000 0.872 180 N CB -0.293 38.202 38.487 0.013 0.000 0.973 180 N HN 0.555 nan 8.380 nan 0.000 0.433 181 c N 0.132 118.688 118.600 -0.072 0.000 2.522 181 c HA 0.284 4.854 4.570 -0.000 0.000 0.271 181 c C 0.755 174.776 174.090 -0.115 0.000 1.425 181 c CA -0.770 55.511 56.329 -0.080 0.000 1.751 181 c CB -0.607 41.844 42.510 -0.097 0.000 1.775 181 c HN -0.006 nan 8.230 nan 0.000 0.557 182 R N 2.393 122.793 120.500 -0.168 0.000 2.390 182 R HA 0.461 4.801 4.340 -0.000 0.000 0.291 182 R C -0.433 175.833 176.300 -0.056 0.000 1.070 182 R CA 0.316 56.285 56.100 -0.218 0.000 1.014 182 R CB 0.535 30.561 30.300 -0.455 0.000 1.007 182 R HN 0.595 nan 8.270 nan 0.000 0.466 183 K N 1.424 121.817 120.400 -0.011 0.000 2.221 183 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 183 K C -0.736 175.995 176.600 0.218 0.000 0.944 183 K CA -0.783 55.594 56.287 0.150 0.000 0.823 183 K CB 2.310 34.787 32.500 -0.039 0.000 1.113 183 K HN 0.171 nan 8.250 nan 0.000 0.431 184 V N 3.384 123.453 119.914 0.258 0.000 2.604 184 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 184 V C -1.025 175.111 176.094 0.070 0.000 1.043 184 V CA -1.044 61.259 62.300 0.006 0.000 0.888 184 V CB 1.693 33.226 31.823 -0.483 0.000 0.995 184 V HN 0.540 nan 8.190 nan 0.000 0.429 185 L N 5.885 126.925 121.223 -0.304 0.000 2.287 185 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 185 L C -0.476 176.213 176.870 -0.302 0.000 1.022 185 L CA 0.003 54.518 54.840 -0.541 0.000 0.814 185 L CB 1.612 42.940 42.059 -1.219 0.000 1.217 185 L HN 0.457 nan 8.230 nan 0.000 0.420 186 V N 6.465 126.286 119.914 -0.155 0.000 2.318 186 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 186 V C -0.120 175.922 176.094 -0.087 0.000 1.030 186 V CA -0.661 61.573 62.300 -0.109 0.000 0.844 186 V CB 1.425 33.247 31.823 -0.002 0.000 1.015 186 V HN 0.507 nan 8.190 nan 0.000 0.460 187 V N 5.236 125.089 119.914 -0.102 0.000 2.353 187 V HA 0.764 4.884 4.120 -0.000 0.000 0.264 187 V C 0.777 176.870 176.094 -0.001 0.000 1.049 187 V CA 0.548 62.827 62.300 -0.034 0.000 0.896 187 V CB 0.346 32.141 31.823 -0.046 0.000 1.025 187 V HN 1.236 nan 8.190 nan 0.000 0.475 188 G N 3.972 112.783 108.800 0.018 0.000 2.788 188 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 188 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 188 G C -0.091 174.832 174.900 0.039 0.000 1.147 188 G CA -0.158 44.962 45.100 0.033 0.000 0.755 188 G HN 0.995 nan 8.290 nan 0.000 0.634 189 T N 0.347 114.930 114.554 0.048 0.000 2.281 189 T HA 0.882 5.232 4.350 -0.000 0.000 0.180 189 T C 2.080 176.801 174.700 0.036 0.000 0.683 189 T CA 1.101 63.231 62.100 0.050 0.000 1.735 189 T CB 0.160 69.068 68.868 0.065 0.000 3.036 189 T HN 2.847 nan 8.240 nan 0.000 0.399 190 G N 2.291 111.098 108.800 0.013 0.000 2.692 190 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.248 190 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.248 190 G C -1.605 173.296 174.900 0.002 0.000 1.340 190 G CA 0.007 45.108 45.100 0.001 0.000 0.896 190 G HN 0.630 nan 8.290 nan 0.000 0.570 191 P HA -0.042 nan 4.420 nan 0.000 0.217 191 P C 2.063 179.354 177.300 -0.015 0.000 1.150 191 P CA 1.853 64.950 63.100 -0.005 0.000 0.832 191 P CB 0.012 31.715 31.700 0.006 0.000 0.787 192 I N 0.504 121.077 120.570 0.004 0.000 2.142 192 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 192 I C 2.749 178.916 176.117 0.084 0.000 1.078 192 I CA 1.956 63.242 61.300 -0.024 0.000 1.343 192 I CB -2.392 35.620 38.000 0.020 0.000 1.046 192 I HN 0.017 nan 8.210 nan 0.000 0.405 193 G N 0.535 109.401 108.800 0.110 0.000 2.408 193 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 193 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 193 G C 1.874 176.835 174.900 0.103 0.000 1.150 193 G CA 0.772 45.958 45.100 0.143 0.000 0.776 193 G HN 0.256 nan 8.290 nan 0.000 0.542 194 V N 0.940 120.871 119.914 0.029 0.000 2.332 194 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 194 V C 2.902 178.949 176.094 -0.078 0.000 1.055 194 V CA 1.529 63.807 62.300 -0.036 0.000 1.038 194 V CB -0.408 31.378 31.823 -0.062 0.000 0.651 194 V HN 0.344 nan 8.190 nan 0.000 0.450 195 L N -1.819 119.364 121.223 -0.066 0.000 2.056 195 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 195 L C 2.414 179.209 176.870 -0.125 0.000 1.078 195 L CA 1.487 56.267 54.840 -0.100 0.000 0.749 195 L CB -0.564 41.418 42.059 -0.127 0.000 0.901 195 L HN 0.228 nan 8.230 nan 0.000 0.433 196 F N 0.392 120.284 119.950 -0.097 0.000 2.095 196 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 196 F C 2.689 178.527 175.800 0.063 0.000 1.104 196 F CA 1.919 59.892 58.000 -0.045 0.000 1.232 196 F CB -0.932 38.090 39.000 0.037 0.000 0.987 196 F HN 0.002 nan 8.300 nan 0.000 0.475 197 T N 0.532 115.220 114.554 0.224 0.000 2.708 197 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 197 T C 2.214 176.887 174.700 -0.045 0.000 1.037 197 T CA 1.415 63.583 62.100 0.114 0.000 1.146 197 T CB -0.562 68.310 68.868 0.006 0.000 0.865 197 T HN 0.144 nan 8.240 nan 0.000 0.435 198 L N 0.118 121.198 121.223 -0.238 0.000 2.056 198 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 198 L C 2.433 179.150 176.870 -0.256 0.000 1.078 198 L CA 0.714 55.236 54.840 -0.530 0.000 0.749 198 L CB -0.484 40.873 42.059 -1.170 0.000 0.901 198 L HN 0.204 nan 8.230 nan 0.000 0.433 199 L N -0.855 120.302 121.223 -0.110 0.000 2.027 199 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 199 L C 2.319 178.992 176.870 -0.328 0.000 1.074 199 L CA 1.779 56.485 54.840 -0.223 0.000 0.745 199 L CB -0.582 41.269 42.059 -0.347 0.000 0.898 199 L HN -0.009 nan 8.230 nan 0.000 0.433 200 F N -0.022 119.910 119.950 -0.030 0.000 2.161 200 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 200 F C 2.559 178.403 175.800 0.072 0.000 1.089 200 F CA 1.270 59.329 58.000 0.098 0.000 1.282 200 F CB -0.536 38.560 39.000 0.159 0.000 1.010 200 F HN 0.062 nan 8.300 nan 0.000 0.485 201 R N -0.359 120.246 120.500 0.175 0.000 2.115 201 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 201 R C 2.087 178.489 176.300 0.169 0.000 1.111 201 R CA 1.510 57.679 56.100 0.114 0.000 0.976 201 R CB -1.613 28.661 30.300 -0.043 0.000 0.870 201 R HN 0.242 nan 8.270 nan 0.000 0.445 202 T N 0.864 115.493 114.554 0.126 0.000 2.699 202 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 202 T C 1.333 176.150 174.700 0.196 0.000 1.036 202 T CA 1.341 63.529 62.100 0.146 0.000 1.147 202 T CB -0.284 68.604 68.868 0.033 0.000 0.862 202 T HN 0.176 nan 8.240 nan 0.000 0.446 203 Y N 0.837 121.228 120.300 0.150 0.000 2.583 203 Y HA 0.290 4.840 4.550 -0.000 0.000 0.293 203 Y C 2.145 178.138 175.900 0.156 0.000 1.157 203 Y CA -0.299 57.892 58.100 0.152 0.000 1.315 203 Y CB -0.801 37.761 38.460 0.171 0.000 1.021 203 Y HN 0.408 nan 8.280 nan 0.000 0.536 204 G N -0.579 108.397 108.800 0.294 0.000 2.175 204 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 204 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 204 G C 0.003 174.999 174.900 0.161 0.000 0.982 204 G CA 0.010 45.226 45.100 0.194 0.000 0.641 204 G HN 0.169 nan 8.290 nan 0.000 0.527 205 L N 1.295 122.648 121.223 0.216 0.000 2.464 205 L HA 0.473 4.813 4.340 -0.000 0.000 0.264 205 L C 0.938 177.875 176.870 0.112 0.000 1.199 205 L CA -0.002 54.927 54.840 0.149 0.000 0.818 205 L CB 0.429 42.596 42.059 0.181 0.000 1.102 205 L HN 0.270 nan 8.230 nan 0.000 0.473 206 E N 0.649 120.905 120.200 0.093 0.000 2.313 206 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 206 E C -1.098 175.592 176.600 0.151 0.000 1.031 206 E CA -0.437 56.013 56.400 0.083 0.000 0.857 206 E CB 1.396 31.199 29.700 0.172 0.000 1.040 206 E HN 0.220 nan 8.360 nan 0.000 0.408 207 V N 3.293 123.210 119.914 0.004 0.000 2.735 207 V HA 0.326 4.446 4.120 -0.000 0.000 0.310 207 V C -0.795 175.301 176.094 0.004 0.000 1.061 207 V CA -0.960 61.401 62.300 0.103 0.000 0.913 207 V CB 1.727 33.579 31.823 0.048 0.000 1.005 207 V HN 0.664 nan 8.190 nan 0.000 0.428 208 W N 4.330 125.653 121.300 0.038 0.000 2.471 208 W HA 0.575 5.235 4.660 -0.000 0.000 0.318 208 W C -0.444 176.034 176.519 -0.068 0.000 1.034 208 W CA -0.709 56.650 57.345 0.022 0.000 1.224 208 W CB 1.981 31.481 29.460 0.067 0.000 1.335 208 W HN 0.395 nan 8.180 nan 0.000 0.452 209 M N 2.963 122.614 119.600 0.085 0.000 2.216 209 M HA 0.498 4.978 4.480 -0.000 0.000 0.356 209 M C 0.125 176.295 176.300 -0.216 0.000 1.205 209 M CA -0.037 55.257 55.300 -0.010 0.000 1.122 209 M CB 1.299 33.946 32.600 0.078 0.000 1.571 209 M HN 0.347 nan 8.290 nan 0.000 0.464 210 A N 3.911 126.630 122.820 -0.167 0.000 2.356 210 A HA 0.808 5.128 4.320 -0.000 0.000 0.310 210 A C -1.201 176.293 177.584 -0.150 0.000 1.075 210 A CA -0.697 51.216 52.037 -0.207 0.000 0.746 210 A CB 1.031 20.094 19.000 0.105 0.000 1.221 210 A HN 0.938 nan 8.150 nan 0.000 0.443 211 N N -0.267 118.308 118.700 -0.208 0.000 2.647 211 N HA 0.439 5.179 4.740 -0.000 0.000 0.266 211 N C -0.632 174.839 175.510 -0.066 0.000 1.373 211 N CA -0.862 52.166 53.050 -0.037 0.000 0.807 211 N CB 1.554 40.097 38.487 0.094 0.000 1.513 211 N HN 0.564 nan 8.380 nan 0.000 0.505 212 R N 1.432 121.912 120.500 -0.034 0.000 4.609 212 R HA 0.242 4.582 4.340 -0.000 0.000 0.235 212 R C -0.461 175.830 176.300 -0.016 0.000 1.836 212 R CA 0.097 56.160 56.100 -0.062 0.000 1.564 212 R CB -0.787 29.483 30.300 -0.051 0.000 1.382 212 R HN 0.560 nan 8.270 nan 0.000 0.776 213 R N -1.906 118.609 120.500 0.025 0.000 2.829 213 R HA 0.222 4.562 4.340 -0.000 0.000 0.283 213 R C -1.284 175.099 176.300 0.138 0.000 1.013 213 R CA -1.079 55.058 56.100 0.062 0.000 0.848 213 R CB 0.615 30.962 30.300 0.080 0.000 1.291 213 R HN -0.162 nan 8.270 nan 0.000 0.496 214 E N 1.010 121.247 120.200 0.062 0.000 2.392 214 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 214 E C -2.105 174.417 176.600 -0.130 0.000 1.108 214 E CA -1.735 54.655 56.400 -0.018 0.000 0.916 214 E CB 0.443 30.109 29.700 -0.057 0.000 0.989 214 E HN 0.359 nan 8.360 nan 0.000 0.432 215 P HA -0.009 nan 4.420 nan 0.000 0.269 215 P C -0.072 177.111 177.300 -0.195 0.000 1.209 215 P CA 0.085 62.891 63.100 -0.490 0.000 0.776 215 P CB 0.282 31.545 31.700 -0.729 0.000 0.876 216 T N -1.547 112.938 114.554 -0.115 0.000 2.726 216 T HA 0.043 4.393 4.350 -0.000 0.000 0.294 216 T C 1.223 175.867 174.700 -0.092 0.000 1.013 216 T CA -0.320 61.737 62.100 -0.072 0.000 0.996 216 T CB 0.438 69.249 68.868 -0.095 0.000 1.016 216 T HN 0.498 nan 8.240 nan 0.000 0.529 217 E N -0.472 119.690 120.200 -0.064 0.000 2.077 217 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 217 E C 2.018 178.573 176.600 -0.074 0.000 0.989 217 E CA 1.093 57.455 56.400 -0.064 0.000 0.800 217 E CB -0.202 29.473 29.700 -0.041 0.000 0.746 217 E HN 0.517 nan 8.360 nan 0.000 0.452 218 V N 1.218 121.088 119.914 -0.073 0.000 2.343 218 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 218 V C 2.049 178.088 176.094 -0.091 0.000 1.051 218 V CA 2.169 64.424 62.300 -0.076 0.000 1.036 218 V CB -0.478 31.303 31.823 -0.071 0.000 0.654 218 V HN 0.290 nan 8.190 nan 0.000 0.451 219 E N -0.511 119.633 120.200 -0.094 0.000 2.106 219 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 219 E C 2.264 178.787 176.600 -0.129 0.000 0.984 219 E CA 1.164 57.507 56.400 -0.094 0.000 0.806 219 E CB -0.146 29.508 29.700 -0.077 0.000 0.750 219 E HN 0.453 nan 8.360 nan 0.000 0.458 220 Q N 0.401 120.111 119.800 -0.149 0.000 2.084 220 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 220 Q C 2.039 177.972 176.000 -0.111 0.000 0.978 220 Q CA 1.955 57.672 55.803 -0.143 0.000 0.844 220 Q CB -0.482 28.178 28.738 -0.129 0.000 0.898 220 Q HN 0.158 nan 8.270 nan 0.000 0.426 221 T N -0.383 114.112 114.554 -0.098 0.000 2.746 221 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 221 T C 1.776 176.404 174.700 -0.120 0.000 1.039 221 T CA 1.423 63.469 62.100 -0.090 0.000 1.142 221 T CB -0.372 68.452 68.868 -0.074 0.000 0.866 221 T HN 0.098 nan 8.240 nan 0.000 0.444 222 V N 1.325 121.152 119.914 -0.145 0.000 2.295 222 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 222 V C 2.385 178.362 176.094 -0.196 0.000 1.049 222 V CA 1.508 63.684 62.300 -0.206 0.000 1.024 222 V CB -0.644 31.058 31.823 -0.200 0.000 0.648 222 V HN 0.468 nan 8.190 nan 0.000 0.447 223 I N -0.133 120.354 120.570 -0.138 0.000 2.113 223 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 223 I C 2.575 178.619 176.117 -0.121 0.000 1.064 223 I CA 2.086 63.316 61.300 -0.118 0.000 1.320 223 I CB -0.356 37.589 38.000 -0.091 0.000 1.028 223 I HN 0.408 nan 8.210 nan 0.000 0.406 224 E N -0.008 120.129 120.200 -0.106 0.000 2.046 224 E HA -0.242 4.107 4.350 -0.000 0.000 0.190 224 E C 2.133 178.687 176.600 -0.077 0.000 0.982 224 E CA 1.125 57.477 56.400 -0.080 0.000 0.800 224 E CB -0.088 29.574 29.700 -0.064 0.000 0.756 224 E HN 0.445 nan 8.360 nan 0.000 0.449 225 E N 0.183 120.327 120.200 -0.094 0.000 2.216 225 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 225 E C 1.583 178.130 176.600 -0.088 0.000 0.988 225 E CA 1.462 57.828 56.400 -0.057 0.000 0.834 225 E CB 0.252 29.933 29.700 -0.032 0.000 0.772 225 E HN 0.262 nan 8.360 nan 0.000 0.479 226 T N -1.839 112.561 114.554 -0.255 0.000 3.069 226 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 226 T C 0.217 174.813 174.700 -0.174 0.000 1.053 226 T CA -0.361 61.524 62.100 -0.358 0.000 0.964 226 T CB 0.174 68.605 68.868 -0.728 0.000 1.005 226 T HN 0.003 nan 8.240 nan 0.000 0.532 227 K N 1.518 121.839 120.400 -0.132 0.000 3.393 227 K HA -0.115 4.205 4.320 -0.000 0.000 0.272 227 K C -0.584 175.913 176.600 -0.172 0.000 1.004 227 K CA 0.537 56.753 56.287 -0.118 0.000 0.764 227 K CB -2.682 29.775 32.500 -0.072 0.000 1.373 227 K HN 0.498 nan 8.250 nan 0.000 0.458 228 T N 1.357 115.794 114.554 -0.194 0.000 2.895 228 T HA 0.331 4.681 4.350 -0.000 0.000 0.283 228 T C 0.498 175.042 174.700 -0.261 0.000 1.014 228 T CA -0.784 61.177 62.100 -0.233 0.000 1.037 228 T CB 1.121 69.882 68.868 -0.179 0.000 1.006 228 T HN 0.177 nan 8.240 nan 0.000 0.468 229 N N 0.904 119.331 118.700 -0.455 0.000 2.476 229 N HA 0.394 5.134 4.740 -0.000 0.000 0.275 229 N C -1.348 174.093 175.510 -0.116 0.000 1.190 229 N CA -0.381 52.385 53.050 -0.475 0.000 0.977 229 N CB 1.469 39.151 38.487 -1.342 0.000 1.200 229 N HN 0.582 nan 8.380 nan 0.000 0.515 230 Y N 0.408 120.687 120.300 -0.035 0.000 2.457 230 Y HA 0.336 4.886 4.550 -0.000 0.000 0.343 230 Y C -1.690 174.384 175.900 0.290 0.000 0.994 230 Y CA -0.933 57.234 58.100 0.113 0.000 1.031 230 Y CB 1.277 39.757 38.460 0.033 0.000 1.246 230 Y HN 0.480 nan 8.280 nan 0.000 0.449 231 Y N 5.957 126.057 120.300 -0.334 0.000 2.329 231 Y HA 0.362 4.912 4.550 -0.000 0.000 0.328 231 Y C -0.837 174.864 175.900 -0.332 0.000 0.992 231 Y CA -1.169 56.853 58.100 -0.131 0.000 1.151 231 Y CB 1.146 39.627 38.460 0.036 0.000 1.150 231 Y HN 0.747 nan 8.280 nan 0.000 0.450 232 N N 3.167 121.547 118.700 -0.533 0.000 2.399 232 N HA 0.066 4.806 4.740 -0.000 0.000 0.259 232 N C 0.187 175.131 175.510 -0.945 0.000 1.160 232 N CA 0.282 53.044 53.050 -0.480 0.000 0.946 232 N CB 0.561 38.936 38.487 -0.187 0.000 1.156 232 N HN 0.640 nan 8.380 nan 0.000 0.489 233 S N 1.430 116.745 115.700 -0.641 0.000 2.622 233 S HA 0.066 4.536 4.470 -0.000 0.000 0.236 233 S C 1.217 175.582 174.600 -0.393 0.000 0.956 233 S CA -0.497 57.332 58.200 -0.617 0.000 0.971 233 S CB 0.336 63.113 63.200 -0.705 0.000 0.782 233 S HN 0.447 nan 8.310 nan 0.000 0.468 234 S N 2.958 118.484 115.700 -0.290 0.000 2.383 234 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 234 S C 1.231 175.747 174.600 -0.140 0.000 1.030 234 S CA 1.028 59.127 58.200 -0.168 0.000 1.002 234 S CB -0.288 62.838 63.200 -0.123 0.000 0.829 234 S HN 0.655 nan 8.310 nan 0.000 0.467 235 N N 0.895 119.502 118.700 -0.155 0.000 2.380 235 N HA 0.328 5.068 4.740 -0.000 0.000 0.255 235 N C 0.587 176.049 175.510 -0.079 0.000 1.158 235 N CA 0.515 53.510 53.050 -0.092 0.000 0.878 235 N CB 0.763 39.213 38.487 -0.062 0.000 1.138 235 N HN 0.427 nan 8.380 nan 0.000 0.509 236 G N 0.587 109.295 108.800 -0.154 0.000 2.698 236 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 236 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 236 G C -0.352 174.464 174.900 -0.140 0.000 1.345 236 G CA -0.504 44.514 45.100 -0.136 0.000 0.871 236 G HN 0.307 nan 8.290 nan 0.000 0.540 237 Y N 0.359 120.737 120.300 0.129 0.000 2.507 237 Y HA 0.242 4.792 4.550 -0.000 0.000 0.254 237 Y C 2.200 178.101 175.900 0.002 0.000 1.171 237 Y CA 0.510 58.664 58.100 0.091 0.000 1.238 237 Y CB 0.495 38.948 38.460 -0.012 0.000 1.148 237 Y HN 0.459 nan 8.280 nan 0.000 0.525 238 D N 0.460 120.950 120.400 0.151 0.000 2.123 238 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 238 D C 1.914 178.246 176.300 0.054 0.000 0.992 238 D CA 1.268 55.317 54.000 0.082 0.000 0.833 238 D CB 0.208 41.046 40.800 0.064 0.000 0.954 238 D HN 0.068 nan 8.370 nan 0.000 0.455 239 K N 0.315 120.780 120.400 0.108 0.000 2.148 239 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 239 K C 2.073 178.670 176.600 -0.007 0.000 1.050 239 K CA 0.155 56.507 56.287 0.109 0.000 0.942 239 K CB -0.573 32.063 32.500 0.227 0.000 0.724 239 K HN 0.185 nan 8.250 nan 0.000 0.446 240 L N 1.739 122.803 121.223 -0.266 0.000 2.027 240 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 240 L C 2.328 179.046 176.870 -0.253 0.000 1.074 240 L CA 1.857 56.362 54.840 -0.557 0.000 0.745 240 L CB -0.439 40.901 42.059 -1.198 0.000 0.898 240 L HN 0.034 nan 8.230 nan 0.000 0.433 241 K N -0.695 119.618 120.400 -0.145 0.000 2.032 241 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 241 K C 1.760 178.296 176.600 -0.107 0.000 1.048 241 K CA 1.917 58.139 56.287 -0.107 0.000 0.927 241 K CB -0.185 32.284 32.500 -0.053 0.000 0.712 241 K HN 0.381 nan 8.250 nan 0.000 0.441 242 D N -0.115 120.245 120.400 -0.066 0.000 2.144 242 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 242 D C 2.027 178.294 176.300 -0.054 0.000 0.984 242 D CA 1.680 55.652 54.000 -0.047 0.000 0.834 242 D CB -0.077 40.715 40.800 -0.014 0.000 0.955 242 D HN 0.358 nan 8.370 nan 0.000 0.465 243 S N -0.773 114.892 115.700 -0.059 0.000 2.421 243 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 243 S C 2.003 176.551 174.600 -0.087 0.000 1.035 243 S CA 0.314 58.490 58.200 -0.039 0.000 0.953 243 S CB 0.013 63.224 63.200 0.017 0.000 0.810 243 S HN 0.092 nan 8.310 nan 0.000 0.497 244 V N 0.817 120.618 119.914 -0.189 0.000 3.212 244 V HA 0.457 4.577 4.120 -0.000 0.000 0.244 244 V C 1.595 177.430 176.094 -0.432 0.000 1.151 244 V CA 0.669 62.767 62.300 -0.337 0.000 1.119 244 V CB -0.542 30.932 31.823 -0.582 0.000 0.838 244 V HN 0.849 nan 8.190 nan 0.000 0.470 245 G N 1.053 109.639 108.800 -0.357 0.000 2.496 245 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.243 245 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.243 245 G C -0.218 174.411 174.900 -0.451 0.000 1.176 245 G CA 0.005 44.903 45.100 -0.336 0.000 0.940 245 G HN 0.374 nan 8.290 nan 0.000 0.573 246 K N -0.605 119.521 120.400 -0.457 0.000 2.238 246 K HA 0.721 5.041 4.320 -0.000 0.000 0.239 246 K C -1.089 175.127 176.600 -0.640 0.000 0.987 246 K CA -0.552 55.513 56.287 -0.370 0.000 0.857 246 K CB 1.411 33.816 32.500 -0.158 0.000 1.154 246 K HN 0.266 nan 8.250 nan 0.000 0.439 247 F N 0.382 120.217 119.950 -0.193 0.000 2.522 247 F HA 0.202 4.729 4.527 0.000 0.000 0.324 247 F C 1.214 176.973 175.800 -0.070 0.000 1.077 247 F CA -0.553 57.345 58.000 -0.170 0.000 0.944 247 F CB 1.532 40.409 39.000 -0.206 0.000 1.175 247 F HN 0.551 nan 8.300 nan 0.000 0.468 248 D N 0.822 121.306 120.400 0.141 0.000 2.194 248 D HA 0.027 4.667 4.640 -0.000 0.000 0.204 248 D C -0.004 176.462 176.300 0.276 0.000 0.964 248 D CA 1.409 55.549 54.000 0.232 0.000 0.846 248 D CB 0.589 41.522 40.800 0.222 0.000 0.962 248 D HN 0.050 nan 8.370 nan 0.000 0.490 249 V N 1.419 121.438 119.914 0.175 0.000 2.760 249 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 249 V C -0.355 175.712 176.094 -0.045 0.000 1.077 249 V CA -0.739 61.605 62.300 0.073 0.000 0.910 249 V CB 2.751 34.590 31.823 0.027 0.000 1.008 249 V HN -0.106 nan 8.190 nan 0.000 0.424 250 I N 4.874 125.395 120.570 -0.082 0.000 2.509 250 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 250 I C -1.084 174.934 176.117 -0.165 0.000 1.020 250 I CA -0.641 60.547 61.300 -0.186 0.000 1.088 250 I CB 2.163 40.030 38.000 -0.221 0.000 1.267 250 I HN 0.331 nan 8.210 nan 0.000 0.430 251 I N 4.437 124.872 120.570 -0.224 0.000 2.389 251 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 251 I C -0.394 175.594 176.117 -0.215 0.000 0.999 251 I CA -0.363 60.772 61.300 -0.276 0.000 1.129 251 I CB 1.448 39.111 38.000 -0.562 0.000 1.288 251 I HN 0.517 nan 8.210 nan 0.000 0.444 252 D N 5.610 125.938 120.400 -0.119 0.000 2.422 252 D HA 0.377 5.017 4.640 -0.000 0.000 0.227 252 D C 0.825 177.137 176.300 0.020 0.000 1.190 252 D CA -0.065 53.911 54.000 -0.039 0.000 0.905 252 D CB 1.409 42.217 40.800 0.013 0.000 1.034 252 D HN 0.647 nan 8.370 nan 0.000 0.507 253 A N 2.695 125.509 122.820 -0.009 0.000 1.935 253 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 253 A C 1.783 179.470 177.584 0.171 0.000 1.178 253 A CA 1.510 53.589 52.037 0.070 0.000 0.640 253 A CB -0.064 18.954 19.000 0.030 0.000 0.825 253 A HN 0.567 nan 8.150 nan 0.000 0.447 254 T N -5.419 109.193 114.554 0.096 0.000 3.003 254 T HA 0.421 4.771 4.350 -0.000 0.000 0.261 254 T C 1.231 175.945 174.700 0.024 0.000 1.003 254 T CA 1.049 63.193 62.100 0.072 0.000 0.917 254 T CB 0.211 69.109 68.868 0.049 0.000 1.084 254 T HN 1.653 nan 8.240 nan 0.000 0.522 255 G N 1.392 110.212 108.800 0.033 0.000 2.249 255 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.273 255 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.273 255 G C 0.692 175.594 174.900 0.004 0.000 1.036 255 G CA 0.027 45.131 45.100 0.008 0.000 0.824 255 G HN 1.204 nan 8.290 nan 0.000 0.504 256 A N -0.800 122.033 122.820 0.022 0.000 2.345 256 A HA 0.487 4.807 4.320 -0.000 0.000 0.225 256 A C 0.707 178.313 177.584 0.037 0.000 1.243 256 A CA 0.798 52.849 52.037 0.024 0.000 0.875 256 A CB 0.339 19.355 19.000 0.027 0.000 0.929 256 A HN 0.373 nan 8.150 nan 0.000 0.502 257 D N 0.511 120.939 120.400 0.048 0.000 2.453 257 D HA 0.280 4.920 4.640 -0.000 0.000 0.238 257 D C 1.365 177.696 176.300 0.051 0.000 1.088 257 D CA 0.028 54.062 54.000 0.058 0.000 0.854 257 D CB 1.770 42.617 40.800 0.078 0.000 1.076 257 D HN 0.100 nan 8.370 nan 0.000 0.533 258 V N 2.438 122.379 119.914 0.045 0.000 2.594 258 V HA -0.064 4.056 4.120 -0.000 0.000 0.253 258 V C 0.934 177.052 176.094 0.040 0.000 1.069 258 V CA 1.177 63.503 62.300 0.043 0.000 1.082 258 V CB -0.462 31.382 31.823 0.035 0.000 0.680 258 V HN 0.351 nan 8.190 nan 0.000 0.469 259 N N -0.170 118.555 118.700 0.041 0.000 2.761 259 N HA 0.259 4.999 4.740 -0.000 0.000 0.317 259 N C 0.560 176.086 175.510 0.026 0.000 1.546 259 N CA -0.172 52.897 53.050 0.032 0.000 1.015 259 N CB 0.159 38.665 38.487 0.031 0.000 1.343 259 N HN 0.447 nan 8.380 nan 0.000 0.504 260 I N 0.564 121.147 120.570 0.022 0.000 2.163 260 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 260 I C 1.651 177.748 176.117 -0.034 0.000 1.085 260 I CA 1.550 62.850 61.300 -0.001 0.000 1.347 260 I CB 0.060 38.063 38.000 0.006 0.000 1.044 260 I HN 0.350 nan 8.210 nan 0.000 0.408 261 L N -0.081 121.128 121.223 -0.024 0.000 1.976 261 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 261 L C 2.654 179.497 176.870 -0.044 0.000 1.071 261 L CA 1.624 56.442 54.840 -0.037 0.000 0.746 261 L CB -1.788 40.255 42.059 -0.026 0.000 0.890 261 L HN 0.399 nan 8.230 nan 0.000 0.432 262 G N 0.055 108.839 108.800 -0.027 0.000 2.476 262 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 262 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 262 G C 1.426 176.311 174.900 -0.025 0.000 1.164 262 G CA 1.114 46.200 45.100 -0.024 0.000 0.768 262 G HN 0.314 nan 8.290 nan 0.000 0.560 263 N N 0.068 118.760 118.700 -0.014 0.000 2.216 263 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 263 N C 2.413 177.830 175.510 -0.155 0.000 1.017 263 N CA 1.753 54.800 53.050 -0.006 0.000 0.861 263 N CB -0.088 38.453 38.487 0.090 0.000 0.986 263 N HN 0.422 nan 8.380 nan 0.000 0.428 264 V N -2.314 117.476 119.914 -0.207 0.000 3.523 264 V HA 0.176 4.296 4.120 -0.000 0.000 0.255 264 V C 2.031 178.016 176.094 -0.182 0.000 1.226 264 V CA 0.184 62.304 62.300 -0.300 0.000 1.092 264 V CB -0.124 31.480 31.823 -0.366 0.000 0.817 264 V HN -0.071 nan 8.190 nan 0.000 0.458 265 I N 1.425 121.924 120.570 -0.118 0.000 2.208 265 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 265 I C 0.125 176.199 176.117 -0.072 0.000 1.097 265 I CA 1.688 62.939 61.300 -0.083 0.000 1.363 265 I CB -2.409 35.552 38.000 -0.065 0.000 1.051 265 I HN 0.344 nan 8.210 nan 0.000 0.413 266 P HA -0.131 nan 4.420 nan 0.000 0.220 266 P C 1.513 178.780 177.300 -0.055 0.000 1.144 266 P CA 1.021 64.086 63.100 -0.059 0.000 0.800 266 P CB 0.049 31.719 31.700 -0.050 0.000 0.772 267 L N -2.769 118.411 121.223 -0.073 0.000 2.567 267 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 267 L C 0.828 177.722 176.870 0.039 0.000 1.119 267 L CA 0.076 54.902 54.840 -0.024 0.000 0.871 267 L CB -1.201 40.803 42.059 -0.092 0.000 1.036 267 L HN 0.010 nan 8.230 nan 0.000 0.459 268 L N 0.275 121.493 121.223 -0.009 0.000 2.331 268 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 268 L C 0.877 177.754 176.870 0.012 0.000 1.106 268 L CA -0.025 54.825 54.840 0.016 0.000 0.824 268 L CB 0.756 42.806 42.059 -0.014 0.000 1.142 268 L HN 0.130 nan 8.230 nan 0.000 0.443 269 G N 4.484 113.300 108.800 0.026 0.000 2.557 269 G HA2 0.347 4.307 3.960 -0.000 0.000 0.292 269 G HA3 0.347 4.307 3.960 -0.000 0.000 0.292 269 G C -0.401 174.520 174.900 0.035 0.000 1.237 269 G CA -0.901 44.204 45.100 0.008 0.000 0.978 269 G HN 0.676 nan 8.290 nan 0.000 0.498 270 R N 0.359 120.879 120.500 0.033 0.000 2.640 270 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 270 R C 0.166 176.516 176.300 0.085 0.000 1.024 270 R CA 0.368 56.497 56.100 0.048 0.000 1.085 270 R CB 0.119 30.444 30.300 0.041 0.000 0.963 270 R HN 0.638 nan 8.270 nan 0.000 0.426 271 N N -1.363 117.374 118.700 0.061 0.000 2.828 271 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 271 N C 0.233 175.758 175.510 0.024 0.000 1.044 271 N CA 1.460 54.536 53.050 0.043 0.000 0.851 271 N CB -1.489 37.052 38.487 0.090 0.000 1.136 271 N HN 0.847 nan 8.380 nan 0.000 0.572 272 G N -0.364 108.469 108.800 0.056 0.000 2.599 272 G HA2 0.514 4.474 3.960 -0.000 0.000 0.264 272 G HA3 0.514 4.474 3.960 -0.000 0.000 0.264 272 G C -0.150 174.750 174.900 0.001 0.000 1.200 272 G CA -0.185 44.958 45.100 0.072 0.000 0.896 272 G HN 0.097 nan 8.290 nan 0.000 0.536 273 V N 1.115 121.036 119.914 0.012 0.000 2.487 273 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 273 V C -0.538 175.557 176.094 0.002 0.000 1.028 273 V CA -0.738 61.553 62.300 -0.016 0.000 0.860 273 V CB 1.477 33.278 31.823 -0.038 0.000 0.991 273 V HN 0.652 nan 8.190 nan 0.000 0.427 274 L N 5.152 126.367 121.223 -0.013 0.000 2.255 274 L HA 0.809 5.149 4.340 -0.000 0.000 0.289 274 L C 0.540 177.407 176.870 -0.004 0.000 1.046 274 L CA 0.213 55.038 54.840 -0.026 0.000 0.816 274 L CB 0.793 42.828 42.059 -0.039 0.000 1.197 274 L HN 0.693 nan 8.230 nan 0.000 0.427 275 G N 6.470 115.270 108.800 0.000 0.000 2.319 275 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 275 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 275 G C -0.879 174.042 174.900 0.035 0.000 1.117 275 G CA -0.593 44.531 45.100 0.040 0.000 0.903 275 G HN 0.610 nan 8.290 nan 0.000 0.436 276 L N 3.033 124.299 121.223 0.073 0.000 2.262 276 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 276 L C 0.416 177.397 176.870 0.185 0.000 1.035 276 L CA -0.660 54.242 54.840 0.102 0.000 0.820 276 L CB 1.347 43.448 42.059 0.070 0.000 1.204 276 L HN 0.673 nan 8.230 nan 0.000 0.424 277 F N 1.535 121.536 119.950 0.086 0.000 2.490 277 F HA 0.411 4.938 4.527 -0.000 0.000 0.280 277 F C 1.462 177.368 175.800 0.177 0.000 1.030 277 F CA 0.085 58.180 58.000 0.158 0.000 1.367 277 F CB 0.562 39.699 39.000 0.227 0.000 1.131 277 F HN 0.412 nan 8.300 nan 0.000 0.632 278 G N -0.143 108.855 108.800 0.330 0.000 2.502 278 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 278 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 278 G C -1.702 173.294 174.900 0.160 0.000 1.190 278 G CA -0.227 44.938 45.100 0.110 0.000 0.933 278 G HN 0.268 nan 8.290 nan 0.000 0.503 279 F N -2.026 117.939 119.950 0.025 0.000 2.688 279 F HA 0.606 5.133 4.527 -0.000 0.000 0.308 279 F C -0.189 175.618 175.800 0.011 0.000 1.117 279 F CA -1.492 56.514 58.000 0.009 0.000 0.976 279 F CB 0.649 39.641 39.000 -0.013 0.000 1.291 279 F HN 0.435 nan 8.300 nan 0.000 0.439 280 S N 0.570 116.377 115.700 0.179 0.000 2.558 280 S HA 0.278 4.748 4.470 -0.000 0.000 0.288 280 S C 0.873 175.587 174.600 0.190 0.000 1.318 280 S CA 0.170 58.435 58.200 0.108 0.000 1.056 280 S CB 0.794 64.052 63.200 0.096 0.000 0.853 280 S HN 0.871 nan 8.310 nan 0.000 0.505 281 T N -1.962 112.647 114.554 0.092 0.000 3.092 281 T HA 0.361 4.711 4.350 -0.000 0.000 0.258 281 T C 0.310 175.062 174.700 0.087 0.000 1.031 281 T CA -0.062 62.112 62.100 0.124 0.000 0.925 281 T CB -0.330 68.568 68.868 0.050 0.000 1.036 281 T HN 0.668 nan 8.240 nan 0.000 0.544 282 S N -0.854 114.888 115.700 0.069 0.000 2.588 282 S HA 0.781 5.251 4.470 -0.000 0.000 0.269 282 S C -0.083 174.543 174.600 0.043 0.000 1.157 282 S CA -0.298 57.932 58.200 0.049 0.000 0.824 282 S CB 1.453 64.673 63.200 0.034 0.000 1.126 282 S HN 1.507 nan 8.310 nan 0.000 0.464 283 G N 0.256 109.076 108.800 0.033 0.000 2.592 283 G HA2 0.381 4.341 3.960 -0.000 0.000 0.684 283 G HA3 0.381 4.341 3.960 -0.000 0.000 0.684 283 G C -0.489 174.425 174.900 0.025 0.000 1.291 283 G CA -0.144 44.972 45.100 0.027 0.000 0.891 283 G HN 2.029 nan 8.290 nan 0.000 0.544 284 S N -1.557 114.156 115.700 0.021 0.000 2.541 284 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 284 S C -0.392 174.218 174.600 0.017 0.000 1.133 284 S CA 0.594 58.804 58.200 0.017 0.000 0.876 284 S CB 1.627 64.835 63.200 0.013 0.000 1.105 284 S HN 2.295 nan 8.310 nan 0.000 0.470 285 V N 1.339 121.263 119.914 0.016 0.000 3.078 285 V HA 0.840 4.960 4.120 -0.000 0.000 0.311 285 V C -2.894 173.208 176.094 0.013 0.000 1.138 285 V CA -2.137 60.173 62.300 0.016 0.000 1.007 285 V CB 0.427 32.261 31.823 0.018 0.000 1.045 285 V HN 0.765 nan 8.190 nan 0.000 0.432 286 P HA 0.562 nan 4.420 nan 0.000 0.275 286 P C -1.176 176.131 177.300 0.011 0.000 1.227 286 P CA -0.192 62.917 63.100 0.014 0.000 0.781 286 P CB 0.763 32.473 31.700 0.016 0.000 0.906 287 L N 2.571 123.802 121.223 0.013 0.000 2.316 287 L HA 0.374 4.714 4.340 -0.000 0.000 0.280 287 L C -0.387 176.494 176.870 0.017 0.000 1.006 287 L CA -0.581 54.264 54.840 0.008 0.000 0.836 287 L CB 0.832 42.895 42.059 0.007 0.000 1.221 287 L HN 0.294 nan 8.230 nan 0.000 0.418 288 D N 1.684 122.081 120.400 -0.005 0.000 2.339 288 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 288 D C 0.911 177.197 176.300 -0.023 0.000 1.115 288 D CA 0.269 54.263 54.000 -0.010 0.000 0.917 288 D CB 0.763 41.513 40.800 -0.084 0.000 1.192 288 D HN 0.540 nan 8.370 nan 0.000 0.428 289 Y N 1.471 121.764 120.300 -0.013 0.000 2.352 289 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 289 Y C 1.577 177.461 175.900 -0.026 0.000 1.136 289 Y CA 0.902 58.990 58.100 -0.020 0.000 1.227 289 Y CB -0.212 38.238 38.460 -0.017 0.000 0.991 289 Y HN 0.258 nan 8.280 nan 0.000 0.545 290 K N 0.209 120.091 120.400 -0.863 0.000 2.283 290 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 290 K C 1.847 178.287 176.600 -0.267 0.000 1.048 290 K CA 1.474 57.368 56.287 -0.654 0.000 0.948 290 K CB -0.172 31.946 32.500 -0.636 0.000 0.742 290 K HN 0.417 nan 8.250 nan 0.000 0.458 291 T N 1.802 116.244 114.554 -0.188 0.000 2.701 291 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 291 T C 1.816 176.466 174.700 -0.083 0.000 1.040 291 T CA 1.029 63.064 62.100 -0.108 0.000 1.147 291 T CB -0.113 68.709 68.868 -0.077 0.000 0.865 291 T HN 0.122 nan 8.240 nan 0.000 0.426 292 L N 0.869 122.054 121.223 -0.063 0.000 2.109 292 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 292 L C 2.915 179.732 176.870 -0.089 0.000 1.086 292 L CA 1.233 56.041 54.840 -0.054 0.000 0.760 292 L CB -0.711 41.332 42.059 -0.026 0.000 0.910 292 L HN 0.341 nan 8.230 nan 0.000 0.437 293 Q N 0.775 120.518 119.800 -0.096 0.000 2.096 293 Q HA -0.320 4.020 4.340 -0.000 0.000 0.208 293 Q C 2.072 177.927 176.000 -0.242 0.000 0.993 293 Q CA 2.442 58.125 55.803 -0.200 0.000 0.862 293 Q CB -0.014 28.673 28.738 -0.086 0.000 0.915 293 Q HN 0.393 nan 8.270 nan 0.000 0.416 294 E N 0.380 120.515 120.200 -0.109 0.000 2.072 294 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 294 E C 1.801 178.383 176.600 -0.029 0.000 0.985 294 E CA 1.494 57.872 56.400 -0.036 0.000 0.801 294 E CB -0.345 29.333 29.700 -0.036 0.000 0.750 294 E HN 0.567 nan 8.360 nan 0.000 0.452 295 I N -0.260 120.279 120.570 -0.052 0.000 2.208 295 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 295 I C 2.216 178.313 176.117 -0.033 0.000 1.097 295 I CA 0.982 62.260 61.300 -0.037 0.000 1.363 295 I CB -0.244 37.731 38.000 -0.041 0.000 1.051 295 I HN 0.071 nan 8.210 nan 0.000 0.413 296 V N 0.090 119.957 119.914 -0.077 0.000 2.307 296 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 296 V C 2.242 178.346 176.094 0.017 0.000 1.045 296 V CA 2.035 64.292 62.300 -0.071 0.000 1.024 296 V CB -0.930 30.801 31.823 -0.153 0.000 0.651 296 V HN 0.456 nan 8.190 nan 0.000 0.449 297 H N 0.168 119.240 119.070 0.003 0.000 2.456 297 H HA -0.091 4.465 4.556 0.000 0.000 0.296 297 H C 1.836 177.165 175.328 0.002 0.000 1.079 297 H CA 1.474 57.525 56.048 0.004 0.000 1.322 297 H CB 0.186 29.951 29.762 0.005 0.000 1.388 297 H HN 0.611 nan 8.280 nan 0.000 0.538 298 T N -2.700 111.923 114.554 0.116 0.000 3.252 298 T HA 0.071 4.421 4.350 -0.000 0.000 0.286 298 T C 0.093 174.817 174.700 0.039 0.000 1.013 298 T CA -0.551 61.589 62.100 0.066 0.000 0.914 298 T CB -0.061 68.839 68.868 0.054 0.000 1.131 298 T HN 0.335 nan 8.240 nan 0.000 0.529 299 N N 1.390 120.109 118.700 0.032 0.000 2.721 299 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 299 N C -0.501 175.005 175.510 -0.008 0.000 1.072 299 N CA 0.703 53.758 53.050 0.009 0.000 0.710 299 N CB -1.012 37.478 38.487 0.005 0.000 0.993 299 N HN 0.640 nan 8.380 nan 0.000 0.547 300 K N 0.659 121.056 120.400 -0.005 0.000 2.219 300 K HA 0.355 4.675 4.320 -0.000 0.000 0.258 300 K C 0.465 177.049 176.600 -0.027 0.000 1.008 300 K CA 0.307 56.584 56.287 -0.016 0.000 0.928 300 K CB 0.725 33.218 32.500 -0.012 0.000 0.983 300 K HN -0.016 nan 8.250 nan 0.000 0.484 301 T N 1.577 116.111 114.554 -0.033 0.000 2.893 301 T HA 0.490 4.840 4.350 -0.000 0.000 0.293 301 T C -0.516 174.170 174.700 -0.023 0.000 1.027 301 T CA -0.687 61.395 62.100 -0.031 0.000 0.988 301 T CB 0.906 69.747 68.868 -0.045 0.000 1.043 301 T HN 0.320 nan 8.240 nan 0.000 0.461 302 I N 2.908 123.469 120.570 -0.016 0.000 2.406 302 I HA 0.605 4.775 4.170 -0.000 0.000 0.290 302 I C -0.737 175.381 176.117 0.002 0.000 0.999 302 I CA -0.851 60.443 61.300 -0.010 0.000 1.124 302 I CB 1.725 39.717 38.000 -0.015 0.000 1.289 302 I HN 0.504 nan 8.210 nan 0.000 0.441 303 I N 4.450 125.029 120.570 0.016 0.000 2.533 303 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 303 I C 0.193 176.332 176.117 0.036 0.000 1.056 303 I CA -0.251 61.068 61.300 0.032 0.000 1.057 303 I CB 1.735 39.766 38.000 0.053 0.000 1.240 303 I HN 0.618 nan 8.210 nan 0.000 0.423 304 G N 7.685 116.495 108.800 0.017 0.000 2.370 304 G HA2 0.510 4.470 3.960 -0.000 0.000 0.272 304 G HA3 0.510 4.470 3.960 -0.000 0.000 0.272 304 G C -0.927 173.979 174.900 0.010 0.000 1.208 304 G CA -0.457 44.641 45.100 -0.003 0.000 0.856 304 G HN 0.555 nan 8.290 nan 0.000 0.500 305 L N 2.552 123.798 121.223 0.039 0.000 2.325 305 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 305 L C -0.374 176.457 176.870 -0.063 0.000 1.004 305 L CA -0.897 54.006 54.840 0.104 0.000 0.823 305 L CB 1.859 44.141 42.059 0.371 0.000 1.236 305 L HN 0.347 nan 8.230 nan 0.000 0.415 306 V N 4.048 123.897 119.914 -0.109 0.000 3.077 306 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 306 V C -0.871 175.125 176.094 -0.163 0.000 1.276 306 V CA -0.491 61.681 62.300 -0.214 0.000 0.993 306 V CB 2.151 33.818 31.823 -0.260 0.000 1.076 306 V HN 0.971 nan 8.190 nan 0.000 0.434 307 N N 2.801 121.440 118.700 -0.102 0.000 2.889 307 N HA -0.128 4.612 4.740 -0.000 0.000 0.286 307 N C -0.241 175.259 175.510 -0.018 0.000 1.721 307 N CA 0.919 53.929 53.050 -0.067 0.000 1.506 307 N CB -0.133 38.253 38.487 -0.167 0.000 0.882 307 N HN 1.297 nan 8.380 nan 0.000 0.501 308 G N 2.235 111.078 108.800 0.072 0.000 2.425 308 G HA2 0.519 4.479 3.960 -0.000 0.000 0.302 308 G HA3 0.519 4.479 3.960 -0.000 0.000 0.302 308 G C -0.429 174.741 174.900 0.451 0.000 1.159 308 G CA -0.234 44.957 45.100 0.152 0.000 0.865 308 G HN 0.590 nan 8.290 nan 0.000 0.515 309 Q N -0.302 119.912 119.800 0.690 0.000 2.814 309 Q HA 0.304 4.644 4.340 -0.000 0.000 0.283 309 Q C 1.338 177.569 176.000 0.385 0.000 1.071 309 Q CA -0.981 55.097 55.803 0.459 0.000 0.849 309 Q CB 1.638 30.568 28.738 0.321 0.000 1.437 309 Q HN 0.668 nan 8.270 nan 0.000 0.492 310 K N 0.898 121.360 120.400 0.104 0.000 2.074 310 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 310 K C -0.905 175.741 176.600 0.077 0.000 1.048 310 K CA 1.808 58.102 56.287 0.012 0.000 0.926 310 K CB -0.728 31.745 32.500 -0.044 0.000 0.713 310 K HN 0.299 nan 8.250 nan 0.000 0.444 311 P HA -0.150 nan 4.420 nan 0.000 0.218 311 P C 0.474 177.732 177.300 -0.070 0.000 1.149 311 P CA 1.579 64.606 63.100 -0.122 0.000 0.817 311 P CB -0.116 31.418 31.700 -0.278 0.000 0.785 312 H N -2.047 117.144 119.070 0.201 0.000 2.428 312 H HA 0.021 4.577 4.556 0.000 0.000 0.296 312 H C 1.833 177.263 175.328 0.170 0.000 1.062 312 H CA 0.685 56.836 56.048 0.171 0.000 1.350 312 H CB -0.707 29.156 29.762 0.169 0.000 1.403 312 H HN 0.025 nan 8.280 nan 0.000 0.533 313 F N 1.541 121.568 119.950 0.129 0.000 2.134 313 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 313 F C 2.398 178.214 175.800 0.026 0.000 1.097 313 F CA 1.436 59.482 58.000 0.077 0.000 1.264 313 F CB -0.336 38.713 39.000 0.081 0.000 1.001 313 F HN 0.186 nan 8.300 nan 0.000 0.479 314 Q N -0.440 119.485 119.800 0.209 0.000 2.119 314 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 314 Q C 2.146 178.143 176.000 -0.004 0.000 0.972 314 Q CA 1.489 57.339 55.803 0.079 0.000 0.847 314 Q CB -0.361 28.404 28.738 0.045 0.000 0.903 314 Q HN 0.538 nan 8.270 nan 0.000 0.433 315 Q N 0.399 120.203 119.800 0.006 0.000 2.084 315 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 315 Q C 2.187 178.103 176.000 -0.140 0.000 0.978 315 Q CA 1.323 57.082 55.803 -0.073 0.000 0.844 315 Q CB -0.262 28.514 28.738 0.065 0.000 0.898 315 Q HN 0.387 nan 8.270 nan 0.000 0.426 316 A N 0.451 123.244 122.820 -0.045 0.000 1.892 316 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 316 A C 2.360 179.830 177.584 -0.191 0.000 1.188 316 A CA 1.728 53.694 52.037 -0.119 0.000 0.631 316 A CB -1.015 17.906 19.000 -0.132 0.000 0.822 316 A HN 0.238 nan 8.150 nan 0.000 0.447 317 V N -0.479 119.363 119.914 -0.120 0.000 2.287 317 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 317 V C 2.590 178.571 176.094 -0.189 0.000 1.053 317 V CA 2.128 64.360 62.300 -0.114 0.000 1.027 317 V CB -0.721 31.079 31.823 -0.039 0.000 0.646 317 V HN 0.399 nan 8.190 nan 0.000 0.447 318 V N -0.555 119.212 119.914 -0.244 0.000 2.358 318 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 318 V C 2.200 178.060 176.094 -0.390 0.000 1.047 318 V CA 2.342 64.462 62.300 -0.300 0.000 1.035 318 V CB -0.856 30.765 31.823 -0.337 0.000 0.658 318 V HN 0.663 nan 8.190 nan 0.000 0.452 319 H N -0.679 118.156 119.070 -0.391 0.000 2.357 319 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 319 H C 2.269 176.919 175.328 -1.130 0.000 1.082 319 H CA 1.417 57.019 56.048 -0.743 0.000 1.342 319 H CB -0.081 29.176 29.762 -0.843 0.000 1.389 319 H HN 0.260 nan 8.280 nan 0.000 0.511 320 L N 0.172 120.959 121.223 -0.727 0.000 2.042 320 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 320 L C 2.799 179.540 176.870 -0.215 0.000 1.076 320 L CA 0.913 55.471 54.840 -0.471 0.000 0.749 320 L CB -0.468 41.449 42.059 -0.237 0.000 0.893 320 L HN 0.367 nan 8.230 nan 0.000 0.432 321 A N 0.030 122.735 122.820 -0.191 0.000 1.883 321 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 321 A C 2.547 180.090 177.584 -0.068 0.000 1.186 321 A CA 2.197 54.175 52.037 -0.099 0.000 0.624 321 A CB -0.852 18.092 19.000 -0.093 0.000 0.822 321 A HN 0.537 nan 8.150 nan 0.000 0.444 322 S N -1.340 114.290 115.700 -0.116 0.000 2.370 322 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 322 S C 1.763 176.413 174.600 0.084 0.000 1.033 322 S CA 1.468 59.647 58.200 -0.035 0.000 1.011 322 S CB -0.730 62.462 63.200 -0.013 0.000 0.852 322 S HN 0.656 nan 8.310 nan 0.000 0.457 323 W N 2.196 123.483 121.300 -0.021 0.000 2.392 323 W HA 0.211 4.871 4.660 -0.000 0.000 0.279 323 W C 2.276 178.790 176.519 -0.008 0.000 1.225 323 W CA 0.177 57.517 57.345 -0.007 0.000 1.233 323 W CB -0.796 28.734 29.460 0.117 0.000 1.122 323 W HN 0.433 nan 8.180 nan 0.000 0.561 324 K N -0.709 119.806 120.400 0.191 0.000 2.209 324 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 324 K C 1.840 178.477 176.600 0.062 0.000 1.048 324 K CA 1.727 58.080 56.287 0.109 0.000 0.940 324 K CB -0.205 32.334 32.500 0.066 0.000 0.729 324 K HN 0.007 nan 8.250 nan 0.000 0.451 325 T N 0.800 115.374 114.554 0.033 0.000 2.983 325 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 325 T C 1.775 176.444 174.700 -0.052 0.000 1.037 325 T CA 0.424 62.521 62.100 -0.005 0.000 1.142 325 T CB 0.140 68.999 68.868 -0.015 0.000 0.876 325 T HN 0.030 nan 8.240 nan 0.000 0.455 326 L N -0.514 120.627 121.223 -0.136 0.000 2.102 326 L HA 0.107 4.447 4.340 -0.000 0.000 0.202 326 L C 0.270 176.921 176.870 -0.366 0.000 1.076 326 L CA 0.950 55.559 54.840 -0.387 0.000 0.761 326 L CB -0.037 41.556 42.059 -0.776 0.000 0.921 326 L HN 0.260 nan 8.230 nan 0.000 0.444 327 Y N -0.652 119.682 120.300 0.057 0.000 2.638 327 Y HA 0.280 4.830 4.550 0.000 0.000 0.367 327 Y C -1.731 174.175 175.900 0.011 0.000 1.001 327 Y CA -3.300 54.791 58.100 -0.014 0.000 1.133 327 Y CB -0.554 37.828 38.460 -0.130 0.000 1.199 327 Y HN -0.018 nan 8.280 nan 0.000 0.642 328 P HA -0.160 nan 4.420 nan 0.000 0.217 328 P C 0.982 178.324 177.300 0.070 0.000 1.150 328 P CA 1.537 64.690 63.100 0.089 0.000 0.832 328 P CB 0.625 32.358 31.700 0.056 0.000 0.787 329 K N 0.126 120.561 120.400 0.057 0.000 2.026 329 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 329 K C 2.387 178.993 176.600 0.010 0.000 1.048 329 K CA 1.614 57.916 56.287 0.025 0.000 0.929 329 K CB -0.662 31.845 32.500 0.010 0.000 0.713 329 K HN 0.038 nan 8.250 nan 0.000 0.439 330 A N 1.642 124.464 122.820 0.002 0.000 1.898 330 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 330 A C 2.419 179.999 177.584 -0.007 0.000 1.181 330 A CA 1.656 53.666 52.037 -0.045 0.000 0.620 330 A CB -0.673 18.243 19.000 -0.140 0.000 0.819 330 A HN 0.321 nan 8.150 nan 0.000 0.442 331 A N -0.144 122.712 122.820 0.060 0.000 1.940 331 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 331 A C 2.047 179.671 177.584 0.066 0.000 1.176 331 A CA 2.003 54.107 52.037 0.113 0.000 0.631 331 A CB -0.442 18.669 19.000 0.186 0.000 0.814 331 A HN 0.512 nan 8.150 nan 0.000 0.446 332 K N -1.298 119.129 120.400 0.044 0.000 2.442 332 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 332 K C 1.361 177.966 176.600 0.008 0.000 1.042 332 K CA 0.950 57.251 56.287 0.024 0.000 0.958 332 K CB -0.103 32.409 32.500 0.020 0.000 0.766 332 K HN 0.548 nan 8.250 nan 0.000 0.474 333 M N -0.283 119.318 119.600 0.000 0.000 2.333 333 M HA 0.107 4.587 4.480 -0.000 0.000 0.257 333 M C 1.023 177.313 176.300 -0.017 0.000 1.078 333 M CA 0.180 55.471 55.300 -0.014 0.000 1.005 333 M CB 0.557 33.141 32.600 -0.028 0.000 1.444 333 M HN 0.040 nan 8.290 nan 0.000 0.496 334 L N 0.220 121.440 121.223 -0.004 0.000 2.131 334 L HA 0.046 4.386 4.340 -0.000 0.000 0.206 334 L C 0.755 177.623 176.870 -0.004 0.000 1.087 334 L CA 0.291 55.129 54.840 -0.002 0.000 0.767 334 L CB -0.067 42.007 42.059 0.026 0.000 0.917 334 L HN 0.190 nan 8.230 nan 0.000 0.441 335 I N 0.773 121.339 120.570 -0.007 0.000 2.406 335 I HA -0.018 4.152 4.170 -0.000 0.000 0.293 335 I C 1.485 177.594 176.117 -0.013 0.000 1.101 335 I CA 0.478 61.768 61.300 -0.016 0.000 1.334 335 I CB 0.350 38.329 38.000 -0.034 0.000 1.421 335 I HN 0.061 nan 8.210 nan 0.000 0.513 336 T N 6.281 120.828 114.554 -0.012 0.000 2.737 336 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 336 T C 0.793 175.490 174.700 -0.006 0.000 1.038 336 T CA 1.271 63.364 62.100 -0.011 0.000 1.144 336 T CB 0.140 69.000 68.868 -0.013 0.000 0.866 336 T HN 0.740 nan 8.240 nan 0.000 0.434 337 K N -0.750 119.649 120.400 -0.002 0.000 2.658 337 K HA 0.442 4.762 4.320 -0.000 0.000 0.293 337 K C -1.966 174.641 176.600 0.011 0.000 1.026 337 K CA -0.916 55.373 56.287 0.004 0.000 0.871 337 K CB 1.323 33.827 32.500 0.006 0.000 1.524 337 K HN -0.220 nan 8.250 nan 0.000 0.400 338 T N 1.327 115.893 114.554 0.020 0.000 2.812 338 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 338 T C -1.166 173.554 174.700 0.034 0.000 0.990 338 T CA -0.665 61.459 62.100 0.041 0.000 0.960 338 T CB 1.423 70.327 68.868 0.060 0.000 0.948 338 T HN 0.354 nan 8.240 nan 0.000 0.438 339 V N 2.829 122.760 119.914 0.029 0.000 2.459 339 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 339 V C 0.539 176.618 176.094 -0.025 0.000 1.029 339 V CA -0.827 61.472 62.300 -0.002 0.000 0.874 339 V CB 1.914 33.730 31.823 -0.013 0.000 0.985 339 V HN 0.947 nan 8.190 nan 0.000 0.438 340 S N 3.210 118.883 115.700 -0.044 0.000 2.562 340 S HA 0.136 4.606 4.470 -0.000 0.000 0.281 340 S C 1.139 175.630 174.600 -0.182 0.000 1.333 340 S CA -0.354 57.791 58.200 -0.091 0.000 1.052 340 S CB 0.423 63.584 63.200 -0.066 0.000 0.884 340 S HN 0.644 nan 8.310 nan 0.000 0.506 341 I N 4.313 124.682 120.570 -0.334 0.000 2.423 341 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 341 I C 1.505 177.434 176.117 -0.313 0.000 1.151 341 I CA 1.595 62.591 61.300 -0.508 0.000 1.421 341 I CB -0.319 37.052 38.000 -1.049 0.000 1.079 341 I HN 0.661 nan 8.210 nan 0.000 0.431 342 N N 0.407 118.983 118.700 -0.207 0.000 2.398 342 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 342 N C -0.175 175.279 175.510 -0.094 0.000 1.122 342 N CA 0.410 53.382 53.050 -0.130 0.000 0.866 342 N CB -0.132 38.303 38.487 -0.087 0.000 0.970 342 N HN 0.356 nan 8.380 nan 0.000 0.462 343 D N 0.951 121.294 120.400 -0.095 0.000 2.564 343 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 343 D C 1.127 177.387 176.300 -0.068 0.000 1.149 343 D CA -0.045 53.915 54.000 -0.066 0.000 0.994 343 D CB 0.692 41.461 40.800 -0.051 0.000 1.029 343 D HN 0.283 nan 8.370 nan 0.000 0.517 344 E N 1.973 122.133 120.200 -0.066 0.000 2.085 344 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 344 E C 1.691 178.263 176.600 -0.048 0.000 0.994 344 E CA 1.053 57.414 56.400 -0.064 0.000 0.801 344 E CB 0.336 30.000 29.700 -0.058 0.000 0.743 344 E HN 0.186 nan 8.360 nan 0.000 0.453 345 K N 0.254 120.632 120.400 -0.037 0.000 2.026 345 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 345 K C 2.152 178.737 176.600 -0.025 0.000 1.048 345 K CA 1.774 58.045 56.287 -0.027 0.000 0.929 345 K CB -0.049 32.438 32.500 -0.021 0.000 0.713 345 K HN -0.012 nan 8.250 nan 0.000 0.439 346 E N 0.649 120.833 120.200 -0.027 0.000 2.112 346 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 346 E C 1.862 178.447 176.600 -0.025 0.000 0.979 346 E CA 0.618 57.005 56.400 -0.022 0.000 0.814 346 E CB -0.184 29.503 29.700 -0.021 0.000 0.762 346 E HN 0.262 nan 8.360 nan 0.000 0.460 347 L N 0.275 121.474 121.223 -0.039 0.000 1.994 347 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 347 L C 2.123 178.975 176.870 -0.030 0.000 1.071 347 L CA 1.693 56.506 54.840 -0.044 0.000 0.745 347 L CB -0.557 41.455 42.059 -0.078 0.000 0.892 347 L HN 0.264 nan 8.230 nan 0.000 0.431 348 L N -0.424 120.781 121.223 -0.031 0.000 2.079 348 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 348 L C 2.685 179.548 176.870 -0.011 0.000 1.081 348 L CA 1.771 56.598 54.840 -0.021 0.000 0.752 348 L CB -0.681 41.365 42.059 -0.022 0.000 0.896 348 L HN 0.378 nan 8.230 nan 0.000 0.433 349 K N 0.331 120.725 120.400 -0.011 0.000 2.026 349 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 349 K C 2.011 178.612 176.600 0.002 0.000 1.048 349 K CA 1.974 58.258 56.287 -0.004 0.000 0.929 349 K CB -0.037 32.460 32.500 -0.004 0.000 0.713 349 K HN 0.314 nan 8.250 nan 0.000 0.439 350 V N -0.733 119.182 119.914 0.001 0.000 2.667 350 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 350 V C 2.067 178.168 176.094 0.012 0.000 1.065 350 V CA 1.141 63.445 62.300 0.007 0.000 1.083 350 V CB -0.566 31.261 31.823 0.007 0.000 0.692 350 V HN 0.191 nan 8.190 nan 0.000 0.468 351 L N -0.148 121.081 121.223 0.009 0.000 2.056 351 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 351 L C 3.040 179.920 176.870 0.017 0.000 1.078 351 L CA 1.891 56.740 54.840 0.016 0.000 0.749 351 L CB -0.443 41.622 42.059 0.011 0.000 0.901 351 L HN 0.206 nan 8.230 nan 0.000 0.433 352 R N -0.791 119.715 120.500 0.012 0.000 2.153 352 R HA 0.056 4.396 4.340 -0.000 0.000 0.218 352 R C 0.410 176.718 176.300 0.015 0.000 1.072 352 R CA 0.525 56.632 56.100 0.012 0.000 0.990 352 R CB 0.228 30.532 30.300 0.007 0.000 0.889 352 R HN 0.254 nan 8.270 nan 0.000 0.452 353 E N 0.468 120.677 120.200 0.016 0.000 2.352 353 E HA 0.105 4.455 4.350 -0.000 0.000 0.280 353 E C -1.427 175.185 176.600 0.020 0.000 0.930 353 E CA -0.732 55.679 56.400 0.018 0.000 0.765 353 E CB 1.357 31.067 29.700 0.016 0.000 1.219 353 E HN -0.010 nan 8.360 nan 0.000 0.434 354 K N 2.831 123.245 120.400 0.023 0.000 2.219 354 K HA 0.182 4.502 4.320 -0.000 0.000 0.258 354 K C -0.363 176.254 176.600 0.029 0.000 1.008 354 K CA -0.379 55.922 56.287 0.023 0.000 0.928 354 K CB 0.774 33.287 32.500 0.022 0.000 0.983 354 K HN 0.475 nan 8.250 nan 0.000 0.484 355 E N 1.064 121.280 120.200 0.027 0.000 2.222 355 E HA 0.088 4.438 4.350 -0.000 0.000 0.272 355 E C -0.818 175.815 176.600 0.055 0.000 0.982 355 E CA -0.997 55.430 56.400 0.045 0.000 0.842 355 E CB 0.833 30.554 29.700 0.035 0.000 1.144 355 E HN 0.723 nan 8.360 nan 0.000 0.397 356 H N 0.268 119.338 119.070 0.001 0.000 2.928 356 H HA 0.218 4.774 4.556 -0.000 0.000 0.338 356 H C 1.221 176.548 175.328 -0.001 0.000 1.047 356 H CA 2.042 58.090 56.048 0.000 0.000 1.435 356 H CB 0.542 30.302 29.762 -0.003 0.000 1.428 356 H HN 0.843 nan 8.280 nan 0.000 0.590 357 G N 3.210 111.624 108.800 -0.643 0.000 2.225 357 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 357 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 357 G C 0.428 175.218 174.900 -0.183 0.000 0.988 357 G CA 0.255 45.093 45.100 -0.436 0.000 0.625 357 G HN 0.848 nan 8.290 nan 0.000 0.527 358 E N 0.689 120.818 120.200 -0.118 0.000 2.608 358 E HA 0.176 4.526 4.350 -0.000 0.000 0.259 358 E C 1.224 177.794 176.600 -0.050 0.000 0.951 358 E CA 0.106 56.472 56.400 -0.056 0.000 0.945 358 E CB 0.057 29.741 29.700 -0.027 0.000 0.916 358 E HN 0.252 nan 8.360 nan 0.000 0.477 359 I N 2.935 123.484 120.570 -0.035 0.000 3.341 359 I HA 0.108 4.278 4.170 -0.000 0.000 0.243 359 I C 0.399 176.512 176.117 -0.008 0.000 1.094 359 I CA 0.553 61.839 61.300 -0.024 0.000 1.507 359 I CB -0.391 37.592 38.000 -0.028 0.000 1.441 359 I HN 0.373 nan 8.210 nan 0.000 0.465 360 K N 1.074 121.471 120.400 -0.006 0.000 2.553 360 K HA 0.519 4.839 4.320 -0.000 0.000 0.250 360 K C -1.438 175.164 176.600 0.004 0.000 0.953 360 K CA -0.140 56.148 56.287 0.003 0.000 0.800 360 K CB 1.451 33.954 32.500 0.004 0.000 1.243 360 K HN 0.050 nan 8.250 nan 0.000 0.435 361 I N 4.040 124.617 120.570 0.012 0.000 2.336 361 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 361 I C 0.240 176.377 176.117 0.033 0.000 0.991 361 I CA -0.900 60.411 61.300 0.018 0.000 1.227 361 I CB 1.592 39.604 38.000 0.019 0.000 1.366 361 I HN 0.453 nan 8.210 nan 0.000 0.466 362 R N 6.174 126.698 120.500 0.040 0.000 2.540 362 R HA 0.668 5.008 4.340 -0.000 0.000 0.287 362 R C -1.005 175.363 176.300 0.113 0.000 0.980 362 R CA -0.616 55.532 56.100 0.080 0.000 0.966 362 R CB 1.324 31.649 30.300 0.043 0.000 1.106 362 R HN 0.546 nan 8.270 nan 0.000 0.480 363 I N 4.730 125.406 120.570 0.178 0.000 2.354 363 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 363 I C -0.762 175.515 176.117 0.266 0.000 0.989 363 I CA -1.004 60.384 61.300 0.146 0.000 1.188 363 I CB 1.694 39.769 38.000 0.125 0.000 1.342 363 I HN 0.386 nan 8.210 nan 0.000 0.457 364 L N 7.076 128.393 121.223 0.157 0.000 2.275 364 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 364 L C -1.407 175.474 176.870 0.018 0.000 1.046 364 L CA -0.079 54.876 54.840 0.191 0.000 0.805 364 L CB 0.607 42.771 42.059 0.175 0.000 1.193 364 L HN 0.391 nan 8.230 nan 0.000 0.426 365 W N 5.143 126.428 121.300 -0.026 0.000 2.331 365 W HA 0.585 5.245 4.660 -0.000 0.000 0.306 365 W C 0.247 176.751 176.519 -0.025 0.000 1.162 365 W CA -0.170 57.168 57.345 -0.012 0.000 1.232 365 W CB 0.771 30.232 29.460 0.002 0.000 1.235 365 W HN 0.555 nan 8.180 nan 0.000 0.479 366 E N 0.000 120.268 120.200 0.113 0.000 2.725 366 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 366 E CA 0.000 56.441 56.400 0.068 0.000 0.976 366 E CB 0.000 29.710 29.700 0.017 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440