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 1f8g_1_D DATA FIRST_RESID 2 DATA SEQUENCE KIAIPKERRP GEDRVAISPE VVKKLVGLGF EVIVEQGAGV GASITDDALT DATA SEQUENCE AAGATIASTA AQALSQADVV WKVQRPXTAE EGTDEVALIK EGAVLXCHLG DATA SEQUENCE ALTNRPVVEA LTKRKITAYA XELXPRISRA QSXDILSSQS NLAGYRAVID DATA SEQUENCE GAYEFARAFP XXXTAAGTVP PARVLVFGVG VAGLQAIATA KRLGAVVXAT DATA SEQUENCE DVRAATKEQV ESLGGKFITV DDEAXKTAET AGGYAKEXGE EFRKKQAEAV DATA SEQUENCE LKELVKTDIA ITTALIPGKP APVLITEEXV TKXKPGSVII DLAVEAGGNC DATA SEQUENCE PLSEPGKIVV KHGVKIVGHT NVPSRVAADA SPLFAKNLLN FLTPHVDXXX DATA SEQUENCE KTLVXKLEDE TVSGTCVTRD GAIVHPALT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.655 176.600 0.092 0.000 0.988 2 K CA 0.000 56.354 56.287 0.112 0.000 0.838 2 K CB 0.000 32.529 32.500 0.047 0.000 1.064 3 I N 2.118 122.687 120.570 -0.002 0.000 2.389 3 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 3 I C -0.992 175.008 176.117 -0.195 0.000 0.999 3 I CA -0.346 60.819 61.300 -0.226 0.000 1.129 3 I CB 1.189 38.808 38.000 -0.635 0.000 1.288 3 I HN 0.791 nan 8.210 nan 0.000 0.444 4 A N 7.585 130.320 122.820 -0.142 0.000 2.350 4 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 4 A C -1.179 176.385 177.584 -0.033 0.000 1.118 4 A CA -0.482 51.513 52.037 -0.070 0.000 0.783 4 A CB 1.133 20.122 19.000 -0.019 0.000 1.236 4 A HN 0.609 nan 8.150 nan 0.000 0.457 5 I N 3.488 124.058 120.570 0.000 0.000 2.468 5 I HA 0.406 4.576 4.170 -0.000 0.000 0.284 5 I C -2.313 173.829 176.117 0.042 0.000 1.038 5 I CA -1.552 59.785 61.300 0.061 0.000 1.083 5 I CB 2.325 40.383 38.000 0.098 0.000 1.223 5 I HN 0.446 nan 8.210 nan 0.000 0.443 6 P HA 0.252 nan 4.420 nan 0.000 0.281 6 P C -0.926 176.383 177.300 0.016 0.000 1.281 6 P CA -0.868 62.247 63.100 0.026 0.000 0.811 6 P CB 1.075 32.791 31.700 0.026 0.000 1.154 7 K N 0.761 121.164 120.400 0.005 0.000 2.270 7 K HA 0.102 4.422 4.320 -0.000 0.000 0.276 7 K C 0.114 176.706 176.600 -0.014 0.000 1.023 7 K CA -0.305 55.978 56.287 -0.006 0.000 0.955 7 K CB 0.334 32.830 32.500 -0.007 0.000 0.975 7 K HN 0.309 nan 8.250 nan 0.000 0.471 8 E N 3.485 123.667 120.200 -0.031 0.000 2.344 8 E HA 0.023 4.373 4.350 -0.000 0.000 0.270 8 E C 0.257 176.837 176.600 -0.033 0.000 1.021 8 E CA 0.203 56.578 56.400 -0.042 0.000 0.887 8 E CB 1.026 30.683 29.700 -0.071 0.000 0.997 8 E HN 0.572 nan 8.360 nan 0.000 0.429 9 R N 2.167 122.650 120.500 -0.027 0.000 2.446 9 R HA 0.169 4.508 4.340 -0.000 0.000 0.254 9 R C 0.327 176.613 176.300 -0.024 0.000 0.918 9 R CA -0.280 55.807 56.100 -0.022 0.000 1.069 9 R CB 0.689 30.981 30.300 -0.013 0.000 1.194 9 R HN 0.201 nan 8.270 nan 0.000 0.534 10 R N 2.539 123.020 120.500 -0.030 0.000 2.590 10 R HA 0.116 4.456 4.340 -0.000 0.000 0.274 10 R C -2.272 174.009 176.300 -0.032 0.000 1.061 10 R CA -1.625 54.456 56.100 -0.031 0.000 1.081 10 R CB -0.175 30.102 30.300 -0.038 0.000 0.984 10 R HN -0.157 nan 8.270 nan 0.000 0.448 11 P HA -0.109 nan 4.420 nan 0.000 0.259 11 P C 0.637 177.921 177.300 -0.027 0.000 1.163 11 P CA 1.203 64.290 63.100 -0.023 0.000 0.760 11 P CB 0.391 32.081 31.700 -0.017 0.000 0.762 12 G N 2.007 110.790 108.800 -0.028 0.000 2.184 12 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.264 12 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.264 12 G C 0.242 175.116 174.900 -0.043 0.000 0.975 12 G CA 0.158 45.239 45.100 -0.032 0.000 0.642 12 G HN 0.626 nan 8.290 nan 0.000 0.536 13 E N 1.134 121.304 120.200 -0.050 0.000 2.129 13 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 13 E C 0.572 177.134 176.600 -0.063 0.000 1.080 13 E CA -0.242 56.118 56.400 -0.066 0.000 0.867 13 E CB 0.428 30.081 29.700 -0.078 0.000 1.056 13 E HN 0.179 nan 8.360 nan 0.000 0.404 14 D N 3.545 123.906 120.400 -0.064 0.000 2.407 14 D HA 0.087 4.726 4.640 -0.000 0.000 0.208 14 D C 0.013 176.274 176.300 -0.066 0.000 1.083 14 D CA 0.066 54.032 54.000 -0.056 0.000 0.844 14 D CB 0.314 41.085 40.800 -0.048 0.000 0.967 14 D HN 0.326 nan 8.370 nan 0.000 0.506 15 R N 0.152 120.596 120.500 -0.093 0.000 2.637 15 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 15 R C -0.321 175.902 176.300 -0.129 0.000 1.089 15 R CA -0.314 55.715 56.100 -0.118 0.000 1.177 15 R CB 1.561 31.752 30.300 -0.181 0.000 1.091 15 R HN -0.153 nan 8.270 nan 0.000 0.540 16 V N -0.045 119.797 119.914 -0.119 0.000 2.971 16 V HA 0.532 4.651 4.120 -0.000 0.000 0.309 16 V C -0.968 175.082 176.094 -0.073 0.000 1.130 16 V CA -0.553 61.698 62.300 -0.082 0.000 0.964 16 V CB 2.132 33.941 31.823 -0.023 0.000 1.029 16 V HN 0.872 nan 8.190 nan 0.000 0.427 17 A N 5.808 128.619 122.820 -0.014 0.000 3.197 17 A HA 0.721 5.040 4.320 -0.000 0.000 0.263 17 A C -0.341 177.410 177.584 0.279 0.000 1.524 17 A CA 0.105 52.213 52.037 0.118 0.000 1.176 17 A CB -0.877 18.223 19.000 0.166 0.000 1.096 17 A HN 1.006 nan 8.150 nan 0.000 0.655 18 I N -0.973 119.716 120.570 0.198 0.000 2.951 18 I HA 0.503 4.673 4.170 -0.000 0.000 0.304 18 I C -0.843 175.353 176.117 0.133 0.000 1.550 18 I CA 0.378 61.809 61.300 0.219 0.000 0.947 18 I CB 2.090 40.196 38.000 0.177 0.000 1.351 18 I HN 0.343 nan 8.210 nan 0.000 0.548 19 S N 3.422 119.195 115.700 0.123 0.000 2.565 19 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 19 S C -2.777 171.864 174.600 0.068 0.000 1.153 19 S CA -0.927 57.321 58.200 0.080 0.000 0.835 19 S CB 1.857 65.101 63.200 0.074 0.000 1.122 19 S HN 0.365 nan 8.310 nan 0.000 0.462 20 P HA -0.121 nan 4.420 nan 0.000 0.215 20 P C 1.408 178.732 177.300 0.041 0.000 1.157 20 P CA 1.602 64.724 63.100 0.036 0.000 0.868 20 P CB 0.022 31.738 31.700 0.027 0.000 0.788 21 E N -0.294 119.932 120.200 0.043 0.000 2.118 21 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 21 E C 1.677 178.313 176.600 0.060 0.000 0.992 21 E CA 1.125 57.552 56.400 0.044 0.000 0.804 21 E CB -0.283 29.441 29.700 0.039 0.000 0.741 21 E HN -0.025 nan 8.360 nan 0.000 0.458 22 V N 0.240 120.204 119.914 0.084 0.000 2.591 22 V HA -0.162 3.957 4.120 -0.000 0.000 0.249 22 V C 2.314 178.459 176.094 0.085 0.000 1.053 22 V CA 0.956 63.328 62.300 0.119 0.000 1.068 22 V CB 0.251 32.196 31.823 0.203 0.000 0.689 22 V HN 0.199 nan 8.190 nan 0.000 0.462 23 V N 0.170 120.118 119.914 0.057 0.000 2.287 23 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 23 V C 2.439 178.547 176.094 0.023 0.000 1.053 23 V CA 2.195 64.506 62.300 0.018 0.000 1.027 23 V CB -0.782 31.050 31.823 0.015 0.000 0.646 23 V HN 0.534 nan 8.190 nan 0.000 0.447 24 K N -0.127 120.293 120.400 0.033 0.000 2.020 24 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 24 K C 2.325 178.951 176.600 0.043 0.000 1.050 24 K CA 1.493 57.800 56.287 0.034 0.000 0.929 24 K CB -0.298 32.220 32.500 0.031 0.000 0.714 24 K HN 0.283 nan 8.250 nan 0.000 0.443 25 K N 1.065 121.496 120.400 0.053 0.000 2.063 25 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 25 K C 2.214 178.863 176.600 0.083 0.000 1.048 25 K CA 1.290 57.616 56.287 0.066 0.000 0.928 25 K CB -0.510 32.036 32.500 0.077 0.000 0.713 25 K HN 0.191 nan 8.250 nan 0.000 0.442 26 L N 0.472 121.731 121.223 0.060 0.000 1.994 26 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 26 L C 2.500 179.463 176.870 0.156 0.000 1.071 26 L CA 0.942 55.817 54.840 0.057 0.000 0.745 26 L CB -0.649 41.324 42.059 -0.144 0.000 0.892 26 L HN -0.100 nan 8.230 nan 0.000 0.431 27 V N 0.310 120.275 119.914 0.085 0.000 2.332 27 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 27 V C 2.571 178.707 176.094 0.070 0.000 1.055 27 V CA 2.101 64.447 62.300 0.077 0.000 1.038 27 V CB -1.241 30.607 31.823 0.041 0.000 0.651 27 V HN 0.612 nan 8.190 nan 0.000 0.450 28 G N -0.958 107.880 108.800 0.064 0.000 2.443 28 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 28 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 28 G C 1.468 176.400 174.900 0.052 0.000 1.131 28 G CA 0.389 45.518 45.100 0.048 0.000 0.775 28 G HN 0.484 nan 8.290 nan 0.000 0.547 29 L N -0.006 121.276 121.223 0.099 0.000 2.599 29 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 29 L C 1.977 178.843 176.870 -0.007 0.000 1.141 29 L CA 0.660 55.558 54.840 0.097 0.000 0.877 29 L CB 0.122 42.323 42.059 0.238 0.000 1.009 29 L HN 0.427 nan 8.230 nan 0.000 0.447 30 G N -1.004 107.782 108.800 -0.022 0.000 2.168 30 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.197 30 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.197 30 G C 0.045 174.820 174.900 -0.208 0.000 0.997 30 G CA -0.627 44.391 45.100 -0.137 0.000 0.658 30 G HN 0.132 nan 8.290 nan 0.000 0.513 31 F N 1.231 121.157 119.950 -0.039 0.000 2.378 31 F HA 0.588 5.115 4.527 -0.000 0.000 0.325 31 F C 0.920 176.686 175.800 -0.058 0.000 1.097 31 F CA -0.461 57.504 58.000 -0.059 0.000 1.079 31 F CB 0.950 39.892 39.000 -0.097 0.000 1.240 31 F HN -0.027 nan 8.300 nan 0.000 0.519 32 E N 1.411 121.713 120.200 0.170 0.000 2.092 32 E HA 0.365 4.714 4.350 -0.000 0.000 0.271 32 E C -1.292 175.333 176.600 0.042 0.000 0.919 32 E CA -0.596 55.847 56.400 0.072 0.000 0.760 32 E CB 1.860 31.584 29.700 0.040 0.000 1.106 32 E HN 0.209 nan 8.360 nan 0.000 0.408 33 V N 5.316 125.231 119.914 0.003 0.000 2.364 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 33 V C -0.026 176.045 176.094 -0.038 0.000 1.036 33 V CA -0.471 61.796 62.300 -0.055 0.000 0.880 33 V CB 0.398 32.178 31.823 -0.072 0.000 0.991 33 V HN 0.556 nan 8.190 nan 0.000 0.460 34 I N 5.528 126.069 120.570 -0.048 0.000 2.389 34 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 34 I C -0.406 175.696 176.117 -0.026 0.000 0.999 34 I CA -0.462 60.822 61.300 -0.026 0.000 1.129 34 I CB 1.925 39.915 38.000 -0.017 0.000 1.288 34 I HN 0.288 nan 8.210 nan 0.000 0.444 35 V N 5.266 125.173 119.914 -0.012 0.000 2.555 35 V HA 0.297 4.417 4.120 -0.000 0.000 0.302 35 V C 0.113 176.209 176.094 0.003 0.000 1.038 35 V CA -0.860 61.439 62.300 -0.001 0.000 0.887 35 V CB 1.890 33.716 31.823 0.005 0.000 0.991 35 V HN 0.736 nan 8.190 nan 0.000 0.434 36 E N 3.478 123.682 120.200 0.007 0.000 2.376 36 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 36 E C 0.160 176.763 176.600 0.004 0.000 1.009 36 E CA -0.338 56.065 56.400 0.005 0.000 0.902 36 E CB 0.642 30.346 29.700 0.007 0.000 0.972 36 E HN 0.693 nan 8.360 nan 0.000 0.439 37 Q N 3.570 123.371 119.800 0.003 0.000 2.269 37 Q HA -0.064 4.276 4.340 -0.000 0.000 0.300 37 Q C 0.536 176.536 176.000 0.001 0.000 1.070 37 Q CA 1.390 57.194 55.803 0.002 0.000 0.957 37 Q CB 0.430 29.169 28.738 0.001 0.000 1.131 37 Q HN 0.928 nan 8.270 nan 0.000 0.377 38 G N 3.215 112.015 108.800 0.000 0.000 2.179 38 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 38 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 38 G C 0.810 175.708 174.900 -0.004 0.000 0.977 38 G CA 0.607 45.706 45.100 -0.002 0.000 0.641 38 G HN 1.009 nan 8.290 nan 0.000 0.533 39 A N 0.158 122.978 122.820 -0.001 0.000 1.978 39 A HA 0.333 4.652 4.320 -0.000 0.000 0.220 39 A C 2.513 180.094 177.584 -0.006 0.000 1.170 39 A CA 2.281 54.316 52.037 -0.003 0.000 0.636 39 A CB -0.549 18.454 19.000 0.005 0.000 0.810 39 A HN 1.634 nan 8.150 nan 0.000 0.448 40 G N -1.386 107.413 108.800 -0.001 0.000 3.042 40 G HA2 0.258 4.218 3.960 -0.000 0.000 0.212 40 G HA3 0.258 4.218 3.960 -0.000 0.000 0.212 40 G C 1.145 176.041 174.900 -0.007 0.000 1.166 40 G CA 0.657 45.756 45.100 -0.002 0.000 0.767 40 G HN 0.222 nan 8.290 nan 0.000 0.546 41 V N 1.722 121.631 119.914 -0.009 0.000 2.255 41 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 41 V C 3.108 179.194 176.094 -0.014 0.000 1.051 41 V CA 2.373 64.667 62.300 -0.010 0.000 1.018 41 V CB -0.886 30.931 31.823 -0.010 0.000 0.641 41 V HN 0.400 nan 8.190 nan 0.000 0.445 42 G N -0.750 108.038 108.800 -0.020 0.000 2.462 42 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 42 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 42 G C 1.310 176.195 174.900 -0.025 0.000 1.121 42 G CA 0.906 45.990 45.100 -0.026 0.000 0.758 42 G HN 0.687 nan 8.290 nan 0.000 0.559 43 A N -0.550 122.257 122.820 -0.021 0.000 2.423 43 A HA 0.561 4.881 4.320 -0.000 0.000 0.246 43 A C 1.346 178.924 177.584 -0.009 0.000 1.278 43 A CA 0.894 52.921 52.037 -0.016 0.000 0.903 43 A CB -0.051 18.940 19.000 -0.015 0.000 0.997 43 A HN 0.576 nan 8.150 nan 0.000 0.510 44 S N -1.130 114.565 115.700 -0.009 0.000 3.682 44 S HA -0.156 4.314 4.470 -0.000 0.000 0.354 44 S C -0.104 174.495 174.600 -0.001 0.000 1.034 44 S CA 1.065 59.262 58.200 -0.006 0.000 1.084 44 S CB -1.702 61.495 63.200 -0.006 0.000 0.903 44 S HN 0.589 nan 8.310 nan 0.000 0.470 45 I N 2.292 122.863 120.570 0.001 0.000 2.502 45 I HA 0.197 4.367 4.170 -0.000 0.000 0.276 45 I C 0.893 177.014 176.117 0.006 0.000 1.057 45 I CA -0.395 60.909 61.300 0.007 0.000 1.163 45 I CB 1.321 39.329 38.000 0.013 0.000 1.288 45 I HN 0.318 nan 8.210 nan 0.000 0.479 46 T N -0.234 114.322 114.554 0.005 0.000 2.795 46 T HA 0.056 4.405 4.350 -0.000 0.000 0.314 46 T C 0.895 175.599 174.700 0.006 0.000 1.069 46 T CA -0.363 61.740 62.100 0.004 0.000 1.071 46 T CB 1.113 69.983 68.868 0.003 0.000 0.988 46 T HN 0.372 nan 8.240 nan 0.000 0.543 47 D N 0.674 121.077 120.400 0.004 0.000 2.097 47 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 47 D C 1.767 178.071 176.300 0.005 0.000 0.989 47 D CA 1.206 55.209 54.000 0.005 0.000 0.827 47 D CB -0.369 40.433 40.800 0.003 0.000 0.966 47 D HN 0.626 nan 8.370 nan 0.000 0.456 48 D N 0.351 120.753 120.400 0.005 0.000 2.149 48 D HA -0.117 4.522 4.640 -0.000 0.000 0.198 48 D C 1.949 178.253 176.300 0.006 0.000 0.990 48 D CA 1.290 55.293 54.000 0.005 0.000 0.839 48 D CB -0.284 40.518 40.800 0.004 0.000 0.948 48 D HN 0.160 nan 8.370 nan 0.000 0.460 49 A N 0.154 122.979 122.820 0.007 0.000 1.969 49 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 49 A C 2.343 179.934 177.584 0.012 0.000 1.169 49 A CA 0.776 52.819 52.037 0.009 0.000 0.635 49 A CB -0.570 18.436 19.000 0.010 0.000 0.810 49 A HN 0.217 nan 8.150 nan 0.000 0.445 50 L N -0.183 121.047 121.223 0.012 0.000 2.072 50 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 50 L C 3.018 179.894 176.870 0.009 0.000 1.079 50 L CA 1.729 56.577 54.840 0.013 0.000 0.752 50 L CB -0.983 41.083 42.059 0.012 0.000 0.906 50 L HN 0.612 nan 8.230 nan 0.000 0.436 51 T N -2.195 112.364 114.554 0.007 0.000 2.746 51 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 51 T C 1.990 176.694 174.700 0.007 0.000 1.039 51 T CA 0.947 63.051 62.100 0.006 0.000 1.142 51 T CB -0.458 68.413 68.868 0.005 0.000 0.866 51 T HN 0.288 nan 8.240 nan 0.000 0.444 52 A N 1.956 124.780 122.820 0.008 0.000 1.940 52 A HA 0.303 4.622 4.320 -0.000 0.000 0.219 52 A C 2.696 180.286 177.584 0.010 0.000 1.176 52 A CA 1.788 53.829 52.037 0.008 0.000 0.631 52 A CB -1.261 17.744 19.000 0.008 0.000 0.814 52 A HN 0.806 nan 8.150 nan 0.000 0.446 53 A N -2.320 120.507 122.820 0.012 0.000 2.206 53 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 53 A C 1.738 179.330 177.584 0.014 0.000 1.158 53 A CA 1.427 53.473 52.037 0.014 0.000 0.761 53 A CB -0.594 18.417 19.000 0.018 0.000 0.801 53 A HN 1.803 nan 8.150 nan 0.000 0.473 54 G N -2.806 106.001 108.800 0.011 0.000 2.227 54 G HA2 0.228 4.188 3.960 -0.000 0.000 0.168 54 G HA3 0.228 4.188 3.960 -0.000 0.000 0.168 54 G C 0.347 175.251 174.900 0.007 0.000 1.006 54 G CA 0.064 45.170 45.100 0.010 0.000 0.684 54 G HN 1.354 nan 8.290 nan 0.000 0.489 55 A N 0.021 122.843 122.820 0.004 0.000 2.271 55 A HA 0.828 5.148 4.320 -0.000 0.000 0.288 55 A C 0.448 178.032 177.584 -0.000 0.000 1.094 55 A CA 0.681 52.717 52.037 -0.002 0.000 0.828 55 A CB 0.755 19.752 19.000 -0.006 0.000 1.091 55 A HN 0.579 nan 8.150 nan 0.000 0.493 56 T N 1.563 116.115 114.554 -0.003 0.000 2.902 56 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 56 T C -0.295 174.404 174.700 -0.002 0.000 1.009 56 T CA -0.152 61.947 62.100 -0.001 0.000 1.051 56 T CB 0.622 69.490 68.868 -0.001 0.000 0.999 56 T HN 0.353 nan 8.240 nan 0.000 0.474 57 I N 2.966 123.536 120.570 0.000 0.000 2.330 57 I HA 0.428 4.597 4.170 -0.000 0.000 0.286 57 I C 0.658 176.776 176.117 0.001 0.000 1.025 57 I CA -1.001 60.299 61.300 0.001 0.000 1.197 57 I CB 0.257 38.258 38.000 0.002 0.000 1.358 57 I HN 0.663 nan 8.210 nan 0.000 0.467 58 A N 4.524 127.345 122.820 0.001 0.000 2.340 58 A HA 0.415 4.735 4.320 -0.000 0.000 0.268 58 A C 1.220 178.805 177.584 0.002 0.000 1.100 58 A CA 0.094 52.133 52.037 0.002 0.000 0.803 58 A CB 0.589 19.590 19.000 0.002 0.000 1.043 58 A HN 0.797 nan 8.150 nan 0.000 0.488 59 S N 0.713 116.415 115.700 0.002 0.000 2.425 59 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 59 S C 0.899 175.500 174.600 0.002 0.000 1.024 59 S CA 1.226 59.427 58.200 0.002 0.000 0.951 59 S CB -0.532 62.669 63.200 0.002 0.000 0.796 59 S HN 1.476 nan 8.310 nan 0.000 0.498 60 T N -3.176 111.379 114.554 0.003 0.000 2.907 60 T HA 0.828 5.177 4.350 -0.000 0.000 0.290 60 T C 1.123 175.826 174.700 0.005 0.000 1.066 60 T CA -0.345 61.758 62.100 0.003 0.000 1.012 60 T CB 1.292 70.162 68.868 0.004 0.000 1.184 60 T HN 0.177 nan 8.240 nan 0.000 0.522 61 A N 0.950 123.774 122.820 0.006 0.000 1.858 61 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 61 A C 2.618 180.208 177.584 0.010 0.000 1.190 61 A CA 2.105 54.147 52.037 0.008 0.000 0.617 61 A CB -1.617 17.388 19.000 0.008 0.000 0.827 61 A HN 1.385 nan 8.150 nan 0.000 0.443 62 A N -0.713 122.112 122.820 0.009 0.000 1.883 62 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 62 A C 2.151 179.741 177.584 0.009 0.000 1.186 62 A CA 1.825 53.868 52.037 0.010 0.000 0.624 62 A CB -0.691 18.314 19.000 0.008 0.000 0.822 62 A HN 0.675 nan 8.150 nan 0.000 0.444 63 Q N -0.786 119.018 119.800 0.007 0.000 2.061 63 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 63 Q C 2.507 178.511 176.000 0.007 0.000 0.984 63 Q CA 1.528 57.335 55.803 0.007 0.000 0.846 63 Q CB -0.424 28.317 28.738 0.005 0.000 0.902 63 Q HN 0.691 nan 8.270 nan 0.000 0.421 64 A N 0.622 123.446 122.820 0.007 0.000 1.877 64 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 64 A C 1.924 179.513 177.584 0.008 0.000 1.186 64 A CA 1.318 53.358 52.037 0.006 0.000 0.620 64 A CB -0.377 18.627 19.000 0.006 0.000 0.822 64 A HN 0.230 nan 8.150 nan 0.000 0.443 65 L N 0.795 122.026 121.223 0.013 0.000 2.341 65 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 65 L C 2.748 179.629 176.870 0.018 0.000 1.115 65 L CA 1.640 56.491 54.840 0.018 0.000 0.820 65 L CB -0.969 41.104 42.059 0.023 0.000 0.944 65 L HN 0.606 nan 8.230 nan 0.000 0.452 66 S N 0.559 116.268 115.700 0.015 0.000 2.401 66 S HA -0.347 4.122 4.470 -0.000 0.000 0.236 66 S C 1.465 176.075 174.600 0.016 0.000 1.058 66 S CA 1.793 60.002 58.200 0.014 0.000 1.151 66 S CB -0.711 62.496 63.200 0.011 0.000 1.049 66 S HN 0.657 nan 8.310 nan 0.000 0.432 67 Q N 1.382 121.192 119.800 0.016 0.000 2.189 67 Q HA 0.590 4.929 4.340 -0.000 0.000 0.221 67 Q C -0.010 176.004 176.000 0.024 0.000 0.848 67 Q CA 0.039 55.852 55.803 0.018 0.000 1.007 67 Q CB 0.503 29.250 28.738 0.014 0.000 1.116 67 Q HN 0.682 nan 8.270 nan 0.000 0.481 68 A N 1.204 124.039 122.820 0.025 0.000 2.451 68 A HA 0.056 4.376 4.320 -0.000 0.000 0.266 68 A C 0.377 177.988 177.584 0.046 0.000 1.119 68 A CA -0.272 51.783 52.037 0.029 0.000 0.786 68 A CB 0.306 19.318 19.000 0.020 0.000 1.061 68 A HN 0.170 nan 8.150 nan 0.000 0.503 69 D N 1.364 121.801 120.400 0.062 0.000 2.183 69 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 69 D C 0.093 176.456 176.300 0.105 0.000 0.962 69 D CA 1.335 55.386 54.000 0.085 0.000 0.849 69 D CB 0.251 41.114 40.800 0.105 0.000 0.978 69 D HN 0.283 nan 8.370 nan 0.000 0.488 70 V N 1.640 121.603 119.914 0.082 0.000 2.531 70 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 70 V C -0.233 175.864 176.094 0.004 0.000 1.034 70 V CA -0.733 61.604 62.300 0.062 0.000 0.865 70 V CB 2.638 34.456 31.823 -0.008 0.000 0.995 70 V HN -0.232 nan 8.190 nan 0.000 0.424 71 V N 3.613 123.591 119.914 0.107 0.000 2.487 71 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 71 V C -1.116 175.178 176.094 0.332 0.000 1.028 71 V CA -0.651 61.729 62.300 0.133 0.000 0.860 71 V CB 1.909 33.805 31.823 0.121 0.000 0.991 71 V HN 0.812 nan 8.190 nan 0.000 0.427 72 W N 4.744 126.067 121.300 0.038 0.000 2.573 72 W HA 0.805 5.465 4.660 -0.001 0.000 0.326 72 W C 0.056 176.610 176.519 0.058 0.000 1.049 72 W CA -1.269 56.111 57.345 0.059 0.000 1.220 72 W CB 1.786 31.275 29.460 0.048 0.000 1.373 72 W HN 0.668 nan 8.180 nan 0.000 0.507 73 K N -0.180 120.377 120.400 0.261 0.000 2.578 73 K HA 0.621 4.940 4.320 -0.000 0.000 0.287 73 K C -0.830 175.795 176.600 0.043 0.000 1.010 73 K CA -0.751 55.609 56.287 0.122 0.000 0.889 73 K CB 1.334 33.883 32.500 0.082 0.000 1.514 73 K HN 0.069 nan 8.250 nan 0.000 0.424 74 V N 0.036 119.858 119.914 -0.154 0.000 2.326 74 V HA -0.032 4.088 4.120 -0.000 0.000 0.237 74 V C 0.833 176.860 176.094 -0.110 0.000 1.044 74 V CA 0.840 62.891 62.300 -0.415 0.000 1.035 74 V CB -0.486 30.979 31.823 -0.597 0.000 0.675 74 V HN 0.640 nan 8.190 nan 0.000 0.470 75 Q N 0.644 120.387 119.800 -0.095 0.000 2.212 75 Q HA 0.372 4.711 4.340 -0.000 0.000 0.238 75 Q C -0.020 175.989 176.000 0.015 0.000 0.955 75 Q CA -0.700 55.077 55.803 -0.044 0.000 0.906 75 Q CB 1.033 29.719 28.738 -0.087 0.000 1.215 75 Q HN 0.555 nan 8.270 nan 0.000 0.478 76 R N 0.678 121.199 120.500 0.036 0.000 2.640 76 R HA 0.168 4.508 4.340 -0.000 0.000 0.270 76 R C -2.321 173.993 176.300 0.024 0.000 1.024 76 R CA -1.141 54.987 56.100 0.047 0.000 1.085 76 R CB -0.569 29.762 30.300 0.052 0.000 0.963 76 R HN 0.214 nan 8.270 nan 0.000 0.426 80 A N 0.910 123.732 122.820 0.003 0.000 1.917 80 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 80 A C 1.983 179.568 177.584 0.001 0.000 1.182 80 A CA 2.263 54.302 52.037 0.002 0.000 0.633 80 A CB -1.267 17.734 19.000 0.003 0.000 0.819 80 A HN 1.021 nan 8.150 nan 0.000 0.448 81 E N -0.089 120.111 120.200 0.000 0.000 2.401 81 E HA -0.182 4.167 4.350 -0.000 0.000 0.199 81 E C 1.056 177.656 176.600 -0.001 0.000 1.023 81 E CA 1.274 57.674 56.400 -0.001 0.000 0.859 81 E CB -0.269 29.431 29.700 -0.001 0.000 0.780 81 E HN 0.781 nan 8.360 nan 0.000 0.523 82 E N -0.185 120.014 120.200 -0.001 0.000 2.481 82 E HA 0.146 4.496 4.350 -0.000 0.000 0.198 82 E C 0.932 177.530 176.600 -0.003 0.000 1.027 82 E CA 0.261 56.659 56.400 -0.003 0.000 0.900 82 E CB 0.981 30.679 29.700 -0.003 0.000 0.993 82 E HN 0.491 nan 8.360 nan 0.000 0.482 83 G N 1.598 110.397 108.800 -0.002 0.000 2.284 83 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.201 83 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.201 83 G C 0.371 175.270 174.900 -0.001 0.000 0.998 83 G CA 0.058 45.157 45.100 -0.002 0.000 0.651 83 G HN 0.225 nan 8.290 nan 0.000 0.489 84 T N -1.077 113.476 114.554 -0.000 0.000 3.705 84 T HA 0.450 4.800 4.350 -0.000 0.000 0.342 84 T C -1.759 172.943 174.700 0.003 0.000 1.043 84 T CA -0.357 61.743 62.100 0.001 0.000 1.071 84 T CB 2.102 70.970 68.868 0.000 0.000 1.124 84 T HN 0.052 nan 8.240 nan 0.000 0.467 85 D N 2.112 122.514 120.400 0.004 0.000 2.416 85 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 85 D C 1.098 177.403 176.300 0.008 0.000 1.250 85 D CA -0.130 53.874 54.000 0.006 0.000 0.967 85 D CB 0.648 41.452 40.800 0.006 0.000 1.059 85 D HN 0.613 nan 8.370 nan 0.000 0.512 86 E N 1.585 121.791 120.200 0.010 0.000 2.158 86 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 86 E C 2.041 178.652 176.600 0.018 0.000 0.982 86 E CA 0.472 56.880 56.400 0.014 0.000 0.823 86 E CB 0.293 30.002 29.700 0.014 0.000 0.766 86 E HN 0.463 nan 8.360 nan 0.000 0.468 87 V N -0.116 119.808 119.914 0.017 0.000 2.626 87 V HA -0.041 4.078 4.120 -0.000 0.000 0.252 87 V C 2.098 178.203 176.094 0.018 0.000 1.067 87 V CA 1.670 63.982 62.300 0.019 0.000 1.081 87 V CB -0.210 31.623 31.823 0.017 0.000 0.686 87 V HN 0.181 nan 8.190 nan 0.000 0.468 88 A N 0.163 122.992 122.820 0.014 0.000 2.067 88 A HA 0.019 4.338 4.320 -0.000 0.000 0.219 88 A C 1.950 179.543 177.584 0.015 0.000 1.158 88 A CA 1.754 53.799 52.037 0.013 0.000 0.661 88 A CB -0.545 18.461 19.000 0.010 0.000 0.801 88 A HN 0.541 nan 8.150 nan 0.000 0.452 89 L N -0.372 120.861 121.223 0.017 0.000 2.478 89 L HA 0.202 4.541 4.340 -0.000 0.000 0.223 89 L C 0.668 177.551 176.870 0.022 0.000 1.140 89 L CA 0.627 55.478 54.840 0.018 0.000 0.842 89 L CB -0.620 41.449 42.059 0.017 0.000 0.953 89 L HN 0.310 nan 8.230 nan 0.000 0.452 90 I N 0.047 120.633 120.570 0.026 0.000 2.395 90 I HA 0.077 4.246 4.170 -0.000 0.000 0.289 90 I C 0.821 176.956 176.117 0.030 0.000 1.023 90 I CA -0.433 60.886 61.300 0.033 0.000 1.350 90 I CB 0.736 38.760 38.000 0.040 0.000 1.409 90 I HN 0.004 nan 8.210 nan 0.000 0.507 91 K N 6.404 126.824 120.400 0.032 0.000 2.401 91 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 91 K C -0.090 176.528 176.600 0.030 0.000 1.018 91 K CA -0.284 56.021 56.287 0.029 0.000 0.981 91 K CB 0.556 33.075 32.500 0.031 0.000 0.933 91 K HN 0.504 nan 8.250 nan 0.000 0.477 92 E N 1.953 122.168 120.200 0.024 0.000 2.452 92 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 92 E C 0.764 177.381 176.600 0.028 0.000 0.987 92 E CA 0.962 57.375 56.400 0.023 0.000 0.926 92 E CB 0.373 30.084 29.700 0.018 0.000 0.934 92 E HN 0.965 nan 8.360 nan 0.000 0.452 93 G N 1.817 110.635 108.800 0.030 0.000 2.179 93 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 93 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 93 G C 0.472 175.403 174.900 0.053 0.000 0.977 93 G CA 0.138 45.260 45.100 0.036 0.000 0.641 93 G HN 0.805 nan 8.290 nan 0.000 0.533 94 A N -0.834 122.020 122.820 0.057 0.000 2.346 94 A HA 0.690 5.010 4.320 -0.000 0.000 0.255 94 A C 0.464 178.109 177.584 0.102 0.000 1.113 94 A CA 0.614 52.698 52.037 0.078 0.000 0.798 94 A CB 0.839 19.881 19.000 0.071 0.000 1.073 94 A HN 1.161 nan 8.150 nan 0.000 0.502 95 V N 1.020 121.020 119.914 0.144 0.000 2.409 95 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 95 V C -0.171 176.058 176.094 0.225 0.000 1.020 95 V CA -0.280 62.146 62.300 0.211 0.000 0.848 95 V CB 0.904 32.902 31.823 0.291 0.000 0.990 95 V HN 0.814 nan 8.190 nan 0.000 0.430 99 H N 1.637 120.792 119.070 0.141 0.000 3.004 99 H HA 0.358 4.914 4.556 -0.000 0.000 0.267 99 H C 0.570 175.921 175.328 0.038 0.000 1.165 99 H CA 0.315 56.416 56.048 0.088 0.000 1.450 99 H CB 0.691 30.534 29.762 0.134 0.000 1.488 99 H HN 0.692 nan 8.280 nan 0.000 0.478 100 L N 3.409 124.714 121.223 0.136 0.000 2.270 100 L HA 0.043 4.382 4.340 -0.000 0.000 0.210 100 L C 1.399 178.355 176.870 0.143 0.000 1.104 100 L CA 0.933 55.840 54.840 0.113 0.000 0.804 100 L CB -0.005 42.069 42.059 0.025 0.000 0.937 100 L HN 0.950 nan 8.230 nan 0.000 0.450 101 G N -0.076 108.846 108.800 0.204 0.000 2.323 101 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 101 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 101 G C 1.050 175.976 174.900 0.043 0.000 1.040 101 G CA 0.559 45.748 45.100 0.148 0.000 0.942 101 G HN 0.498 nan 8.290 nan 0.000 0.506 102 A N -0.479 122.343 122.820 0.004 0.000 1.877 102 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 102 A C 2.396 179.960 177.584 -0.034 0.000 1.186 102 A CA 1.712 53.737 52.037 -0.020 0.000 0.620 102 A CB -0.256 18.720 19.000 -0.041 0.000 0.822 102 A HN 0.946 nan 8.150 nan 0.000 0.443 103 L N -1.143 120.051 121.223 -0.048 0.000 2.551 103 L HA -0.037 4.302 4.340 -0.000 0.000 0.228 103 L C 1.947 178.791 176.870 -0.043 0.000 1.153 103 L CA 1.218 56.022 54.840 -0.060 0.000 0.851 103 L CB -0.388 41.623 42.059 -0.081 0.000 0.959 103 L HN 0.321 nan 8.230 nan 0.000 0.451 104 T N -1.388 113.151 114.554 -0.024 0.000 3.003 104 T HA 0.175 4.524 4.350 -0.000 0.000 0.261 104 T C 0.635 175.330 174.700 -0.009 0.000 1.003 104 T CA -0.013 62.077 62.100 -0.015 0.000 0.917 104 T CB 0.190 69.055 68.868 -0.006 0.000 1.084 104 T HN 0.184 nan 8.240 nan 0.000 0.522 105 N N 1.810 120.505 118.700 -0.007 0.000 2.791 105 N HA 0.241 4.981 4.740 -0.000 0.000 0.265 105 N C 0.728 176.234 175.510 -0.008 0.000 1.580 105 N CA -0.361 52.687 53.050 -0.003 0.000 0.809 105 N CB 1.060 39.550 38.487 0.006 0.000 1.178 105 N HN -0.022 nan 8.380 nan 0.000 0.499 106 R N 1.579 122.072 120.500 -0.012 0.000 2.083 106 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 106 R C -0.841 175.454 176.300 -0.008 0.000 1.137 106 R CA 1.554 57.647 56.100 -0.013 0.000 0.951 106 R CB -1.134 29.158 30.300 -0.014 0.000 0.851 106 R HN 0.259 nan 8.270 nan 0.000 0.434 107 P HA -0.190 nan 4.420 nan 0.000 0.217 107 P C 1.639 178.938 177.300 -0.001 0.000 1.158 107 P CA 1.193 64.291 63.100 -0.003 0.000 0.887 107 P CB -0.220 31.478 31.700 -0.002 0.000 0.792 108 V N -0.685 119.229 119.914 -0.000 0.000 2.427 108 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 108 V C 2.232 178.325 176.094 -0.001 0.000 1.051 108 V CA 1.665 63.967 62.300 0.003 0.000 1.048 108 V CB -0.833 30.994 31.823 0.008 0.000 0.666 108 V HN -0.098 nan 8.190 nan 0.000 0.456 109 V N 0.118 120.028 119.914 -0.006 0.000 2.358 109 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 109 V C 2.431 178.519 176.094 -0.010 0.000 1.047 109 V CA 2.434 64.727 62.300 -0.012 0.000 1.035 109 V CB -0.632 31.180 31.823 -0.018 0.000 0.658 109 V HN 0.734 nan 8.190 nan 0.000 0.452 110 E N 0.374 120.570 120.200 -0.006 0.000 2.051 110 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 110 E C 2.253 178.851 176.600 -0.002 0.000 0.991 110 E CA 1.459 57.856 56.400 -0.004 0.000 0.799 110 E CB -0.244 29.454 29.700 -0.003 0.000 0.748 110 E HN 0.544 nan 8.360 nan 0.000 0.449 111 A N 1.043 123.862 122.820 -0.000 0.000 1.908 111 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 111 A C 2.228 179.813 177.584 0.003 0.000 1.181 111 A CA 1.315 53.354 52.037 0.002 0.000 0.627 111 A CB -0.699 18.304 19.000 0.004 0.000 0.818 111 A HN 0.323 nan 8.150 nan 0.000 0.445 112 L N -0.819 120.405 121.223 0.001 0.000 2.056 112 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 112 L C 2.797 179.665 176.870 -0.003 0.000 1.078 112 L CA 1.709 56.550 54.840 0.001 0.000 0.749 112 L CB -0.877 41.180 42.059 -0.004 0.000 0.901 112 L HN 0.347 nan 8.230 nan 0.000 0.433 113 T N -0.412 114.138 114.554 -0.007 0.000 2.720 113 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 113 T C 1.843 176.542 174.700 -0.002 0.000 1.037 113 T CA 1.252 63.348 62.100 -0.007 0.000 1.144 113 T CB -0.145 68.719 68.868 -0.008 0.000 0.864 113 T HN 0.291 nan 8.240 nan 0.000 0.444 114 K N 0.728 121.128 120.400 0.001 0.000 2.211 114 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 114 K C 1.984 178.587 176.600 0.005 0.000 1.047 114 K CA 0.940 57.228 56.287 0.003 0.000 0.935 114 K CB -0.074 32.428 32.500 0.003 0.000 0.728 114 K HN 0.267 nan 8.250 nan 0.000 0.452 115 R N 0.650 121.154 120.500 0.006 0.000 2.427 115 R HA 0.126 4.466 4.340 -0.000 0.000 0.262 115 R C -0.366 175.940 176.300 0.011 0.000 0.943 115 R CA -0.073 56.033 56.100 0.010 0.000 1.081 115 R CB 0.283 30.591 30.300 0.013 0.000 1.166 115 R HN 0.040 nan 8.270 nan 0.000 0.534 116 K N 1.020 121.424 120.400 0.007 0.000 3.148 116 K HA -0.188 4.132 4.320 -0.000 0.000 0.267 116 K C -0.581 176.024 176.600 0.009 0.000 0.996 116 K CA 0.644 56.934 56.287 0.006 0.000 0.737 116 K CB -1.450 31.056 32.500 0.009 0.000 1.308 116 K HN 0.304 nan 8.250 nan 0.000 0.470 117 I N 0.845 121.418 120.570 0.006 0.000 2.396 117 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 117 I C 0.898 177.007 176.117 -0.014 0.000 0.999 117 I CA -0.298 61.009 61.300 0.011 0.000 1.310 117 I CB 1.543 39.554 38.000 0.019 0.000 1.404 117 I HN -0.027 nan 8.210 nan 0.000 0.496 118 T N 6.028 120.577 114.554 -0.008 0.000 2.729 118 T HA 0.524 4.873 4.350 -0.000 0.000 0.296 118 T C -0.042 174.571 174.700 -0.145 0.000 0.928 118 T CA -0.465 61.581 62.100 -0.090 0.000 1.045 118 T CB 0.732 69.577 68.868 -0.039 0.000 0.902 118 T HN 0.660 nan 8.240 nan 0.000 0.500 119 A N 3.857 126.524 122.820 -0.256 0.000 2.331 119 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 119 A C -1.264 176.095 177.584 -0.373 0.000 1.138 119 A CA -0.741 51.182 52.037 -0.189 0.000 0.790 119 A CB 0.688 19.640 19.000 -0.080 0.000 1.206 119 A HN 0.835 nan 8.150 nan 0.000 0.470 120 Y N 1.806 122.109 120.300 0.005 0.000 2.369 120 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 120 Y C 0.888 176.711 175.900 -0.129 0.000 0.961 120 Y CA 0.078 58.145 58.100 -0.055 0.000 1.186 120 Y CB 1.468 39.886 38.460 -0.070 0.000 1.139 120 Y HN 0.876 nan 8.280 nan 0.000 0.494 127 R N 2.586 123.100 120.500 0.023 0.000 4.556 127 R HA 0.327 4.667 4.340 -0.000 0.000 0.197 127 R C 0.554 176.832 176.300 -0.037 0.000 1.791 127 R CA 0.051 56.136 56.100 -0.026 0.000 1.526 127 R CB -0.908 29.331 30.300 -0.102 0.000 1.410 127 R HN 0.626 nan 8.270 nan 0.000 0.826 128 I N -3.762 116.799 120.570 -0.015 0.000 2.797 128 I HA 0.366 4.535 4.170 -0.000 0.000 0.307 128 I C 1.453 177.562 176.117 -0.014 0.000 1.033 128 I CA -0.821 60.470 61.300 -0.015 0.000 1.071 128 I CB 1.989 39.988 38.000 -0.002 0.000 1.255 128 I HN -0.112 nan 8.210 nan 0.000 0.445 129 S N 1.992 117.682 115.700 -0.016 0.000 2.368 129 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 129 S C 1.938 176.532 174.600 -0.011 0.000 1.044 129 S CA 2.456 60.647 58.200 -0.015 0.000 1.062 129 S CB -0.465 62.725 63.200 -0.015 0.000 0.931 129 S HN 0.864 nan 8.310 nan 0.000 0.440 130 R N 0.587 121.083 120.500 -0.006 0.000 2.237 130 R HA 0.183 4.522 4.340 -0.000 0.000 0.219 130 R C 1.588 177.889 176.300 0.001 0.000 1.080 130 R CA 1.326 57.423 56.100 -0.005 0.000 0.995 130 R CB -0.347 29.950 30.300 -0.004 0.000 0.875 130 R HN 0.320 nan 8.270 nan 0.000 0.462 131 A N 0.100 122.924 122.820 0.006 0.000 2.348 131 A HA 0.151 4.471 4.320 -0.000 0.000 0.224 131 A C 1.334 178.918 177.584 -0.000 0.000 1.227 131 A CA -0.352 51.696 52.037 0.017 0.000 0.885 131 A CB 0.176 19.197 19.000 0.035 0.000 0.933 131 A HN 0.199 nan 8.150 nan 0.000 0.506 132 Q N 1.109 120.903 119.800 -0.011 0.000 2.234 132 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 132 Q C 1.568 177.551 176.000 -0.027 0.000 0.980 132 Q CA 1.264 57.054 55.803 -0.021 0.000 0.869 132 Q CB -0.661 28.064 28.738 -0.021 0.000 0.912 132 Q HN 0.781 nan 8.270 nan 0.000 0.436 136 I N 0.521 120.944 120.570 -0.245 0.000 2.546 136 I HA -0.034 4.136 4.170 -0.000 0.000 0.255 136 I C 1.617 177.697 176.117 -0.061 0.000 1.163 136 I CA 0.381 61.518 61.300 -0.272 0.000 1.457 136 I CB -0.056 37.622 38.000 -0.537 0.000 1.092 136 I HN 0.268 nan 8.210 nan 0.000 0.434 137 L N 0.814 122.018 121.223 -0.031 0.000 2.046 137 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 137 L C 2.785 179.682 176.870 0.044 0.000 1.077 137 L CA 1.450 56.319 54.840 0.048 0.000 0.747 137 L CB -0.712 41.386 42.059 0.065 0.000 0.896 137 L HN 0.265 nan 8.230 nan 0.000 0.432 138 S N -0.109 115.597 115.700 0.010 0.000 2.368 138 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 138 S C 2.224 176.832 174.600 0.015 0.000 1.029 138 S CA 1.522 59.727 58.200 0.010 0.000 0.988 138 S CB -0.250 62.943 63.200 -0.012 0.000 0.838 138 S HN 0.613 nan 8.310 nan 0.000 0.462 139 S N 1.630 117.329 115.700 -0.001 0.000 2.368 139 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 139 S C 1.833 176.462 174.600 0.048 0.000 1.029 139 S CA 0.747 58.953 58.200 0.009 0.000 0.988 139 S CB -0.414 62.776 63.200 -0.018 0.000 0.838 139 S HN 0.337 nan 8.310 nan 0.000 0.462 140 Q N 1.347 121.194 119.800 0.077 0.000 2.096 140 Q HA 0.157 4.496 4.340 -0.000 0.000 0.197 140 Q C 2.578 178.631 176.000 0.088 0.000 0.964 140 Q CA 1.317 57.184 55.803 0.108 0.000 0.838 140 Q CB -0.956 27.883 28.738 0.168 0.000 0.906 140 Q HN 0.596 nan 8.270 nan 0.000 0.444 141 S N 1.707 117.457 115.700 0.082 0.000 2.370 141 S HA -0.154 4.315 4.470 -0.000 0.000 0.226 141 S C 1.728 176.374 174.600 0.076 0.000 1.033 141 S CA 1.210 59.457 58.200 0.079 0.000 1.011 141 S CB -0.335 62.909 63.200 0.073 0.000 0.852 141 S HN 0.453 nan 8.310 nan 0.000 0.457 142 N N 1.165 119.903 118.700 0.063 0.000 2.069 142 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 142 N C 1.719 177.282 175.510 0.088 0.000 1.031 142 N CA 1.224 54.312 53.050 0.063 0.000 0.852 142 N CB -0.203 38.307 38.487 0.038 0.000 1.018 142 N HN 0.356 nan 8.380 nan 0.000 0.423 143 L N 0.623 121.894 121.223 0.080 0.000 2.141 143 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 143 L C 2.645 179.609 176.870 0.157 0.000 1.094 143 L CA 0.902 55.806 54.840 0.107 0.000 0.763 143 L CB -0.414 41.683 42.059 0.064 0.000 0.908 143 L HN 0.206 nan 8.230 nan 0.000 0.437 144 A N 0.300 123.188 122.820 0.113 0.000 1.969 144 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 144 A C 2.386 180.030 177.584 0.099 0.000 1.169 144 A CA 1.567 53.663 52.037 0.099 0.000 0.635 144 A CB -0.986 18.062 19.000 0.080 0.000 0.810 144 A HN 0.425 nan 8.150 nan 0.000 0.445 145 G N -1.615 107.250 108.800 0.108 0.000 2.403 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 145 G C 1.506 176.469 174.900 0.104 0.000 1.154 145 G CA 1.150 46.308 45.100 0.098 0.000 0.784 145 G HN 0.612 nan 8.290 nan 0.000 0.538 146 Y N 1.646 121.961 120.300 0.025 0.000 2.097 146 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 146 Y C 2.885 178.787 175.900 0.004 0.000 1.152 146 Y CA 2.274 60.381 58.100 0.012 0.000 1.136 146 Y CB -0.263 38.200 38.460 0.005 0.000 0.975 146 Y HN 0.142 nan 8.280 nan 0.000 0.498 147 R N 1.124 121.609 120.500 -0.025 0.000 2.105 147 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 147 R C 2.324 178.550 176.300 -0.124 0.000 1.135 147 R CA 1.574 57.603 56.100 -0.119 0.000 0.967 147 R CB -1.153 29.181 30.300 0.057 0.000 0.861 147 R HN 0.516 nan 8.270 nan 0.000 0.442 148 A N -0.350 122.447 122.820 -0.040 0.000 1.892 148 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 148 A C 2.310 179.874 177.584 -0.033 0.000 1.188 148 A CA 2.014 54.050 52.037 -0.001 0.000 0.631 148 A CB -0.820 18.202 19.000 0.036 0.000 0.822 148 A HN 0.195 nan 8.150 nan 0.000 0.447 149 V N 0.407 120.260 119.914 -0.102 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 149 V C 2.423 178.359 176.094 -0.264 0.000 1.047 149 V CA 1.624 63.843 62.300 -0.135 0.000 1.035 149 V CB -0.684 31.040 31.823 -0.166 0.000 0.658 149 V HN 0.505 nan 8.190 nan 0.000 0.452 150 I N 0.384 120.736 120.570 -0.363 0.000 2.226 150 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 150 I C 2.285 178.337 176.117 -0.109 0.000 1.100 150 I CA 1.634 62.747 61.300 -0.311 0.000 1.374 150 I CB -1.297 36.467 38.000 -0.392 0.000 1.057 150 I HN 0.342 nan 8.210 nan 0.000 0.413 151 D N 0.738 121.103 120.400 -0.058 0.000 2.144 151 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 151 D C 2.274 178.665 176.300 0.152 0.000 0.978 151 D CA 1.477 55.517 54.000 0.068 0.000 0.833 151 D CB -0.420 40.441 40.800 0.103 0.000 0.961 151 D HN 0.364 nan 8.370 nan 0.000 0.470 152 G N 0.875 109.741 108.800 0.109 0.000 2.421 152 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 152 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 152 G C 1.735 176.795 174.900 0.267 0.000 1.171 152 G CA 1.241 46.443 45.100 0.171 0.000 0.775 152 G HN 0.385 nan 8.290 nan 0.000 0.543 153 A N -0.038 122.877 122.820 0.158 0.000 1.902 153 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 153 A C 2.227 179.947 177.584 0.226 0.000 1.181 153 A CA 1.754 53.886 52.037 0.158 0.000 0.623 153 A CB -0.738 18.056 19.000 -0.343 0.000 0.818 153 A HN 0.465 nan 8.150 nan 0.000 0.443 154 Y N 0.775 121.107 120.300 0.053 0.000 2.181 154 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 154 Y C 2.135 178.099 175.900 0.106 0.000 1.146 154 Y CA 2.151 60.287 58.100 0.060 0.000 1.164 154 Y CB 0.077 38.555 38.460 0.030 0.000 0.982 154 Y HN 0.335 nan 8.280 nan 0.000 0.515 155 E N -0.625 119.716 120.200 0.234 0.000 2.435 155 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 155 E C -0.208 176.505 176.600 0.187 0.000 1.029 155 E CA 0.108 56.604 56.400 0.160 0.000 0.865 155 E CB -0.311 29.511 29.700 0.203 0.000 0.833 155 E HN 0.230 nan 8.360 nan 0.000 0.510 156 F N 1.136 121.122 119.950 0.061 0.000 2.384 156 F HA 0.355 4.882 4.527 0.000 0.000 0.338 156 F C 1.002 176.815 175.800 0.022 0.000 1.103 156 F CA -1.066 56.971 58.000 0.063 0.000 1.157 156 F CB 1.205 40.289 39.000 0.139 0.000 1.167 156 F HN -0.174 nan 8.300 nan 0.000 0.529 157 A N 6.595 129.153 122.820 -0.437 0.000 2.337 157 A HA 0.312 4.632 4.320 -0.000 0.000 0.227 157 A C 0.657 177.912 177.584 -0.549 0.000 1.259 157 A CA -0.080 51.718 52.037 -0.399 0.000 0.870 157 A CB -0.376 18.466 19.000 -0.263 0.000 0.927 157 A HN 0.706 nan 8.150 nan 0.000 0.497 158 R N -1.478 118.465 120.500 -0.928 0.000 2.912 158 R HA 0.696 5.036 4.340 -0.000 0.000 0.262 158 R C -0.408 175.837 176.300 -0.091 0.000 1.057 158 R CA -0.480 55.308 56.100 -0.520 0.000 0.981 158 R CB 1.564 31.534 30.300 -0.551 0.000 1.201 158 R HN 0.186 nan 8.270 nan 0.000 0.484 159 A N 0.675 123.528 122.820 0.054 0.000 2.340 159 A HA 0.298 4.617 4.320 -0.000 0.000 0.268 159 A C 0.264 178.052 177.584 0.339 0.000 1.100 159 A CA -0.306 51.849 52.037 0.198 0.000 0.803 159 A CB 0.082 19.153 19.000 0.119 0.000 1.043 159 A HN 0.670 nan 8.150 nan 0.000 0.488 160 F N 1.463 121.500 119.950 0.145 0.000 2.113 160 F HA 0.010 4.537 4.527 -0.001 0.000 0.297 160 F C -0.848 175.003 175.800 0.086 0.000 1.103 160 F CA 1.180 59.255 58.000 0.125 0.000 1.248 160 F CB -0.913 38.136 39.000 0.082 0.000 0.999 160 F HN 0.361 nan 8.300 nan 0.000 0.475 166 A N 0.414 123.236 122.820 0.004 0.000 2.014 166 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 166 A C 2.337 179.922 177.584 0.002 0.000 1.163 166 A CA 1.991 54.030 52.037 0.003 0.000 0.652 166 A CB -0.965 18.037 19.000 0.003 0.000 0.808 166 A HN 1.157 nan 8.150 nan 0.000 0.449 167 A N -1.280 121.541 122.820 0.001 0.000 2.014 167 A HA 0.450 4.769 4.320 -0.000 0.000 0.218 167 A C 1.343 178.927 177.584 -0.001 0.000 1.163 167 A CA 1.613 53.650 52.037 -0.001 0.000 0.652 167 A CB -0.550 18.449 19.000 -0.002 0.000 0.808 167 A HN 1.821 nan 8.150 nan 0.000 0.449 168 G N -3.120 105.680 108.800 0.001 0.000 2.369 168 G HA2 0.354 4.314 3.960 -0.000 0.000 0.293 168 G HA3 0.354 4.314 3.960 -0.000 0.000 0.293 168 G C -0.804 174.097 174.900 0.003 0.000 1.301 168 G CA -0.233 44.868 45.100 0.001 0.000 0.913 168 G HN 0.295 nan 8.290 nan 0.000 0.540 169 T N 0.052 114.608 114.554 0.003 0.000 2.795 169 T HA 0.585 4.934 4.350 -0.000 0.000 0.282 169 T C -0.409 174.294 174.700 0.005 0.000 0.980 169 T CA -0.323 61.780 62.100 0.006 0.000 1.012 169 T CB 1.774 70.646 68.868 0.007 0.000 0.936 169 T HN 0.767 nan 8.240 nan 0.000 0.457 170 V N 6.908 126.827 119.914 0.008 0.000 2.384 170 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 170 V C -1.753 174.351 176.094 0.016 0.000 1.020 170 V CA -1.885 60.419 62.300 0.008 0.000 0.850 170 V CB 1.580 33.406 31.823 0.004 0.000 0.987 170 V HN 0.786 nan 8.190 nan 0.000 0.436 171 P HA 0.325 nan 4.420 nan 0.000 0.272 171 P C -2.681 174.636 177.300 0.028 0.000 1.230 171 P CA -1.089 62.022 63.100 0.018 0.000 0.788 171 P CB 0.038 31.747 31.700 0.014 0.000 0.949 172 P HA 0.158 nan 4.420 nan 0.000 0.272 172 P C -0.577 176.714 177.300 -0.015 0.000 1.240 172 P CA -0.264 62.845 63.100 0.014 0.000 0.791 172 P CB 0.358 32.059 31.700 0.002 0.000 0.978 173 A N 2.353 125.120 122.820 -0.089 0.000 2.388 173 A HA 0.321 4.640 4.320 -0.000 0.000 0.257 173 A C 0.299 177.719 177.584 -0.273 0.000 1.095 173 A CA -0.462 51.435 52.037 -0.234 0.000 0.791 173 A CB -0.040 18.564 19.000 -0.660 0.000 1.029 173 A HN 0.447 nan 8.150 nan 0.000 0.489 174 R N 1.324 121.678 120.500 -0.244 0.000 2.255 174 R HA 0.510 4.849 4.340 -0.000 0.000 0.326 174 R C -1.306 174.849 176.300 -0.242 0.000 0.986 174 R CA -0.430 55.558 56.100 -0.187 0.000 0.847 174 R CB 1.593 31.825 30.300 -0.112 0.000 1.111 174 R HN 0.448 nan 8.270 nan 0.000 0.452 175 V N 4.656 124.450 119.914 -0.200 0.000 2.555 175 V HA 0.374 4.493 4.120 -0.000 0.000 0.302 175 V C -0.850 175.188 176.094 -0.093 0.000 1.038 175 V CA -0.925 61.278 62.300 -0.162 0.000 0.887 175 V CB 1.887 33.638 31.823 -0.121 0.000 0.991 175 V HN 0.456 nan 8.190 nan 0.000 0.434 176 L N 6.345 127.532 121.223 -0.060 0.000 2.343 176 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 176 L C -0.629 176.232 176.870 -0.014 0.000 0.996 176 L CA -0.175 54.615 54.840 -0.084 0.000 0.831 176 L CB 1.778 43.779 42.059 -0.097 0.000 1.232 176 L HN 0.417 nan 8.230 nan 0.000 0.413 177 V N 6.171 126.042 119.914 -0.072 0.000 2.350 177 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 177 V C -0.418 175.644 176.094 -0.054 0.000 1.028 177 V CA -0.194 62.117 62.300 0.019 0.000 0.860 177 V CB 0.788 32.629 31.823 0.030 0.000 0.990 177 V HN 0.521 nan 8.190 nan 0.000 0.453 178 F N 3.311 123.259 119.950 -0.004 0.000 2.350 178 F HA 0.690 5.216 4.527 -0.000 0.000 0.365 178 F C 0.899 176.715 175.800 0.027 0.000 1.122 178 F CA -0.160 57.840 58.000 -0.000 0.000 1.139 178 F CB 1.299 40.297 39.000 -0.002 0.000 1.220 178 F HN 0.742 nan 8.300 nan 0.000 0.499 179 G N 2.287 111.183 108.800 0.160 0.000 3.439 179 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 179 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 179 G C -1.065 173.901 174.900 0.111 0.000 1.075 179 G CA -1.087 44.098 45.100 0.141 0.000 0.926 179 G HN 0.563 nan 8.290 nan 0.000 0.485 180 V N 3.546 123.526 119.914 0.109 0.000 2.622 180 V HA 0.621 4.741 4.120 -0.000 0.000 0.296 180 V C 1.456 177.594 176.094 0.073 0.000 1.174 180 V CA 0.488 62.846 62.300 0.098 0.000 1.391 180 V CB 0.109 32.010 31.823 0.130 0.000 1.553 180 V HN 1.205 nan 8.190 nan 0.000 0.581 181 G N 0.414 109.254 108.800 0.066 0.000 2.630 181 G HA2 0.361 4.321 3.960 -0.000 0.000 0.223 181 G HA3 0.361 4.321 3.960 -0.000 0.000 0.223 181 G C 1.116 176.040 174.900 0.039 0.000 1.434 181 G CA 0.061 45.186 45.100 0.041 0.000 1.057 181 G HN 0.092 nan 8.290 nan 0.000 0.570 182 V N 1.024 120.957 119.914 0.032 0.000 2.295 182 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 182 V C 3.348 179.474 176.094 0.053 0.000 1.049 182 V CA 2.613 64.934 62.300 0.035 0.000 1.024 182 V CB -1.153 30.688 31.823 0.028 0.000 0.648 182 V HN 0.751 nan 8.190 nan 0.000 0.447 183 A N 0.603 123.462 122.820 0.065 0.000 1.865 183 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 183 A C 2.446 180.076 177.584 0.077 0.000 1.191 183 A CA 2.125 54.208 52.037 0.075 0.000 0.623 183 A CB -1.402 17.646 19.000 0.080 0.000 0.826 183 A HN 0.543 nan 8.150 nan 0.000 0.444 184 G N -0.453 108.393 108.800 0.077 0.000 2.422 184 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 184 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 184 G C 1.558 176.501 174.900 0.072 0.000 1.146 184 G CA 1.040 46.187 45.100 0.079 0.000 0.769 184 G HN 0.431 nan 8.290 nan 0.000 0.547 185 L N -0.408 120.854 121.223 0.064 0.000 2.056 185 L HA -0.083 4.256 4.340 -0.000 0.000 0.207 185 L C 2.924 179.832 176.870 0.063 0.000 1.078 185 L CA 1.317 56.191 54.840 0.058 0.000 0.749 185 L CB -0.243 41.842 42.059 0.044 0.000 0.901 185 L HN 0.236 nan 8.230 nan 0.000 0.433 186 Q N 0.039 119.881 119.800 0.071 0.000 2.172 186 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 186 Q C 2.110 178.169 176.000 0.098 0.000 0.964 186 Q CA 1.609 57.465 55.803 0.088 0.000 0.855 186 Q CB -0.136 28.662 28.738 0.101 0.000 0.918 186 Q HN 0.420 nan 8.270 nan 0.000 0.444 187 A N 0.342 123.213 122.820 0.086 0.000 1.877 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 187 A C 2.093 179.727 177.584 0.083 0.000 1.186 187 A CA 1.524 53.609 52.037 0.080 0.000 0.620 187 A CB -0.743 18.303 19.000 0.078 0.000 0.822 187 A HN 0.462 nan 8.150 nan 0.000 0.443 188 I N -0.268 120.347 120.570 0.076 0.000 2.142 188 I HA -0.303 3.866 4.170 -0.000 0.000 0.240 188 I C 3.013 179.176 176.117 0.076 0.000 1.078 188 I CA 1.196 62.538 61.300 0.070 0.000 1.343 188 I CB -0.479 37.557 38.000 0.060 0.000 1.046 188 I HN 0.368 nan 8.210 nan 0.000 0.405 189 A N 0.454 123.319 122.820 0.075 0.000 1.877 189 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 189 A C 2.389 180.026 177.584 0.088 0.000 1.186 189 A CA 2.542 54.624 52.037 0.074 0.000 0.620 189 A CB -1.108 17.934 19.000 0.069 0.000 0.822 189 A HN 0.413 nan 8.150 nan 0.000 0.443 190 T N 0.176 114.791 114.554 0.102 0.000 2.777 190 T HA 0.064 4.413 4.350 -0.000 0.000 0.266 190 T C 2.227 176.974 174.700 0.078 0.000 1.040 190 T CA 1.396 63.555 62.100 0.098 0.000 1.141 190 T CB -0.424 68.503 68.868 0.099 0.000 0.868 190 T HN 0.581 nan 8.240 nan 0.000 0.444 191 A N 1.761 124.653 122.820 0.121 0.000 1.933 191 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 191 A C 2.330 180.037 177.584 0.206 0.000 1.175 191 A CA 1.216 53.399 52.037 0.244 0.000 0.628 191 A CB -0.333 18.823 19.000 0.259 0.000 0.814 191 A HN 0.201 nan 8.150 nan 0.000 0.444 192 K N -0.273 120.203 120.400 0.127 0.000 2.057 192 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 192 K C 2.198 178.856 176.600 0.096 0.000 1.050 192 K CA 1.231 57.578 56.287 0.098 0.000 0.935 192 K CB -0.310 32.232 32.500 0.071 0.000 0.715 192 K HN 0.471 nan 8.250 nan 0.000 0.439 193 R N 0.501 121.055 120.500 0.089 0.000 2.103 193 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 193 R C 2.219 178.568 176.300 0.082 0.000 1.142 193 R CA 1.090 57.235 56.100 0.076 0.000 0.960 193 R CB -0.297 30.047 30.300 0.073 0.000 0.858 193 R HN 0.132 nan 8.270 nan 0.000 0.439 194 L N -0.327 120.958 121.223 0.103 0.000 2.610 194 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 194 L C 0.984 177.973 176.870 0.197 0.000 1.149 194 L CA 0.496 55.413 54.840 0.128 0.000 0.872 194 L CB 0.144 42.239 42.059 0.061 0.000 0.992 194 L HN 0.539 nan 8.230 nan 0.000 0.447 195 G N -0.274 108.622 108.800 0.159 0.000 2.132 195 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 195 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 195 G C 0.306 175.274 174.900 0.114 0.000 0.989 195 G CA -0.003 45.171 45.100 0.123 0.000 0.676 195 G HN 0.486 nan 8.290 nan 0.000 0.522 196 A N -0.661 122.242 122.820 0.140 0.000 2.287 196 A HA 0.759 5.078 4.320 -0.000 0.000 0.273 196 A C 0.577 178.161 177.584 0.000 0.000 1.091 196 A CA 0.081 52.131 52.037 0.021 0.000 0.817 196 A CB 1.128 20.097 19.000 -0.052 0.000 1.069 196 A HN 1.150 nan 8.150 nan 0.000 0.492 197 V N 2.308 122.194 119.914 -0.048 0.000 2.368 197 V HA 0.335 4.455 4.120 -0.000 0.000 0.266 197 V C 0.212 176.277 176.094 -0.048 0.000 1.045 197 V CA -0.080 62.200 62.300 -0.035 0.000 0.899 197 V CB 0.371 32.170 31.823 -0.040 0.000 1.006 197 V HN 0.620 nan 8.190 nan 0.000 0.470 201 T N 0.028 114.300 114.554 -0.471 0.000 2.883 201 T HA 0.722 5.071 4.350 -0.000 0.000 0.301 201 T C -2.158 172.434 174.700 -0.181 0.000 1.158 201 T CA -0.107 61.629 62.100 -0.608 0.000 1.007 201 T CB 1.831 70.356 68.868 -0.572 0.000 1.186 201 T HN 1.040 nan 8.240 nan 0.000 0.499 202 D N 0.332 120.724 120.400 -0.012 0.000 2.694 202 D HA 0.185 4.825 4.640 -0.000 0.000 0.260 202 D C 1.053 177.498 176.300 0.241 0.000 1.250 202 D CA -0.192 53.917 54.000 0.180 0.000 0.763 202 D CB 1.779 42.725 40.800 0.243 0.000 1.311 202 D HN 0.444 nan 8.370 nan 0.000 0.420 203 V N 0.038 120.055 119.914 0.172 0.000 2.951 203 V HA 0.306 4.426 4.120 -0.000 0.000 0.255 203 V C 0.881 177.016 176.094 0.069 0.000 1.088 203 V CA 0.542 62.899 62.300 0.094 0.000 1.109 203 V CB -0.413 31.377 31.823 -0.056 0.000 0.724 203 V HN 0.279 nan 8.190 nan 0.000 0.471 204 R N 0.797 121.347 120.500 0.083 0.000 2.234 204 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 204 R C 1.448 177.766 176.300 0.031 0.000 1.054 204 R CA 0.365 56.487 56.100 0.037 0.000 0.912 204 R CB 1.380 31.688 30.300 0.014 0.000 1.030 204 R HN 0.365 nan 8.270 nan 0.000 0.455 205 A N 3.539 126.356 122.820 -0.006 0.000 1.940 205 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 205 A C 2.205 179.700 177.584 -0.149 0.000 1.176 205 A CA 2.037 54.033 52.037 -0.067 0.000 0.631 205 A CB -0.480 18.493 19.000 -0.045 0.000 0.814 205 A HN 0.852 nan 8.150 nan 0.000 0.446 206 A N -1.331 121.428 122.820 -0.102 0.000 1.940 206 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 206 A C 2.271 179.772 177.584 -0.139 0.000 1.176 206 A CA 2.361 54.333 52.037 -0.108 0.000 0.631 206 A CB -1.377 17.582 19.000 -0.070 0.000 0.814 206 A HN 0.423 nan 8.150 nan 0.000 0.446 207 T N -0.533 113.949 114.554 -0.119 0.000 2.737 207 T HA -0.218 4.131 4.350 -0.000 0.000 0.269 207 T C 1.937 176.495 174.700 -0.238 0.000 1.040 207 T CA 1.949 63.994 62.100 -0.091 0.000 1.142 207 T CB -0.250 68.647 68.868 0.047 0.000 0.861 207 T HN 0.680 nan 8.240 nan 0.000 0.456 208 K N 0.811 120.821 120.400 -0.650 0.000 2.044 208 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 208 K C 2.270 178.618 176.600 -0.420 0.000 1.049 208 K CA 2.021 57.654 56.287 -1.090 0.000 0.927 208 K CB -0.162 31.539 32.500 -1.332 0.000 0.713 208 K HN 0.436 nan 8.250 nan 0.000 0.443 209 E N 0.099 120.135 120.200 -0.275 0.000 2.110 209 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 209 E C 2.032 178.580 176.600 -0.087 0.000 0.988 209 E CA 1.322 57.636 56.400 -0.143 0.000 0.804 209 E CB 0.096 29.727 29.700 -0.115 0.000 0.745 209 E HN 0.459 nan 8.360 nan 0.000 0.458 210 Q N -0.099 119.653 119.800 -0.080 0.000 2.079 210 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 210 Q C 2.380 178.379 176.000 -0.001 0.000 0.974 210 Q CA 1.509 57.293 55.803 -0.032 0.000 0.840 210 Q CB 0.041 28.766 28.738 -0.022 0.000 0.898 210 Q HN 0.213 nan 8.270 nan 0.000 0.430 211 V N 1.717 121.641 119.914 0.017 0.000 2.255 211 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 211 V C 1.926 178.050 176.094 0.051 0.000 1.051 211 V CA 2.200 64.545 62.300 0.074 0.000 1.018 211 V CB -0.589 31.351 31.823 0.195 0.000 0.641 211 V HN 0.378 nan 8.190 nan 0.000 0.445 212 E N 0.709 120.926 120.200 0.028 0.000 2.153 212 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 212 E C 2.287 178.894 176.600 0.011 0.000 0.988 212 E CA 1.480 57.892 56.400 0.020 0.000 0.811 212 E CB -0.280 29.422 29.700 0.002 0.000 0.746 212 E HN 0.742 nan 8.360 nan 0.000 0.466 213 S N 0.594 116.296 115.700 0.003 0.000 2.447 213 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 213 S C 1.796 176.404 174.600 0.013 0.000 1.006 213 S CA 0.570 58.772 58.200 0.003 0.000 0.957 213 S CB -0.147 63.050 63.200 -0.005 0.000 0.773 213 S HN 0.192 nan 8.310 nan 0.000 0.507 214 L N 0.572 121.808 121.223 0.022 0.000 2.592 214 L HA 0.394 4.734 4.340 -0.000 0.000 0.227 214 L C 1.821 178.710 176.870 0.032 0.000 1.127 214 L CA 0.365 55.222 54.840 0.029 0.000 0.884 214 L CB -0.210 41.871 42.059 0.037 0.000 1.065 214 L HN 0.582 nan 8.230 nan 0.000 0.457 215 G N -0.316 108.501 108.800 0.029 0.000 2.176 215 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.232 215 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.232 215 G C 0.492 175.410 174.900 0.030 0.000 0.986 215 G CA -0.265 44.851 45.100 0.028 0.000 0.643 215 G HN 0.485 nan 8.290 nan 0.000 0.522 216 G N -0.527 108.296 108.800 0.037 0.000 2.557 216 G HA2 0.586 4.545 3.960 -0.000 0.000 0.292 216 G HA3 0.586 4.545 3.960 -0.000 0.000 0.292 216 G C -0.238 174.691 174.900 0.047 0.000 1.237 216 G CA 0.048 45.171 45.100 0.038 0.000 0.978 216 G HN 0.566 nan 8.290 nan 0.000 0.498 217 K N -0.346 120.078 120.400 0.039 0.000 2.323 217 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 217 K C -1.450 175.192 176.600 0.070 0.000 0.947 217 K CA -0.748 55.569 56.287 0.050 0.000 0.819 217 K CB 1.219 33.726 32.500 0.011 0.000 1.109 217 K HN 0.251 nan 8.250 nan 0.000 0.429 218 F N 5.109 125.037 119.950 -0.037 0.000 2.399 218 F HA 0.383 4.910 4.527 -0.000 0.000 0.342 218 F C -0.319 175.451 175.800 -0.049 0.000 1.106 218 F CA -0.497 57.477 58.000 -0.043 0.000 1.196 218 F CB 0.663 39.647 39.000 -0.027 0.000 1.163 218 F HN 0.387 nan 8.300 nan 0.000 0.547 219 I N 5.140 125.274 120.570 -0.727 0.000 2.330 219 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 219 I C -0.255 175.567 176.117 -0.492 0.000 1.025 219 I CA -0.432 60.594 61.300 -0.456 0.000 1.197 219 I CB 1.100 38.864 38.000 -0.393 0.000 1.358 219 I HN 0.476 nan 8.210 nan 0.000 0.467 220 T N 5.660 120.153 114.554 -0.101 0.000 2.761 220 T HA 0.169 4.518 4.350 -0.000 0.000 0.296 220 T C 1.178 175.887 174.700 0.014 0.000 0.934 220 T CA -0.300 61.848 62.100 0.079 0.000 1.091 220 T CB 1.760 70.738 68.868 0.184 0.000 0.896 220 T HN 0.321 nan 8.240 nan 0.000 0.515 221 V N 1.842 121.788 119.914 0.054 0.000 2.521 221 V HA 0.159 4.278 4.120 -0.000 0.000 0.239 221 V C 0.754 176.906 176.094 0.097 0.000 1.053 221 V CA 0.772 63.087 62.300 0.024 0.000 1.073 221 V CB 0.103 31.928 31.823 0.003 0.000 0.746 221 V HN 0.740 nan 8.190 nan 0.000 0.476 222 D N 0.176 120.707 120.400 0.218 0.000 2.346 222 D HA 0.135 4.774 4.640 -0.000 0.000 0.255 222 D C 0.541 176.941 176.300 0.165 0.000 1.276 222 D CA -0.088 54.038 54.000 0.210 0.000 0.941 222 D CB 1.068 42.070 40.800 0.336 0.000 1.199 222 D HN 0.380 nan 8.370 nan 0.000 0.537 223 D N 1.995 122.468 120.400 0.121 0.000 2.170 223 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 223 D C 0.809 177.150 176.300 0.069 0.000 1.004 223 D CA 1.244 55.299 54.000 0.093 0.000 0.860 223 D CB 0.356 41.196 40.800 0.067 0.000 0.931 223 D HN 0.403 nan 8.370 nan 0.000 0.448 224 E N 0.539 120.778 120.200 0.065 0.000 2.340 224 E HA 0.241 4.590 4.350 -0.000 0.000 0.194 224 E C 1.042 177.665 176.600 0.040 0.000 0.996 224 E CA 0.163 56.590 56.400 0.045 0.000 0.869 224 E CB 0.482 30.207 29.700 0.042 0.000 0.835 224 E HN 0.386 nan 8.360 nan 0.000 0.493 228 T N 0.119 114.657 114.554 -0.026 0.000 2.937 228 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 228 T C 2.110 176.789 174.700 -0.035 0.000 1.051 228 T CA 1.181 63.264 62.100 -0.027 0.000 1.141 228 T CB -0.176 68.675 68.868 -0.028 0.000 0.879 228 T HN 0.222 nan 8.240 nan 0.000 0.459 229 A N 2.338 125.124 122.820 -0.056 0.000 1.900 229 A HA -0.274 4.046 4.320 -0.000 0.000 0.225 229 A C 1.302 178.867 177.584 -0.032 0.000 1.414 229 A CA 2.077 54.072 52.037 -0.068 0.000 0.702 229 A CB -1.270 17.681 19.000 -0.082 0.000 0.845 229 A HN 0.811 nan 8.150 nan 0.000 0.478 230 E N 0.566 120.753 120.200 -0.020 0.000 2.324 230 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 230 E C 0.678 177.280 176.600 0.002 0.000 1.028 230 E CA 0.237 56.632 56.400 -0.008 0.000 0.890 230 E CB 0.463 30.149 29.700 -0.023 0.000 1.004 230 E HN 0.621 nan 8.360 nan 0.000 0.431 231 T N 1.494 116.065 114.554 0.027 0.000 2.753 231 T HA 0.312 4.661 4.350 -0.000 0.000 0.309 231 T C 1.327 176.044 174.700 0.028 0.000 1.043 231 T CA -0.057 62.065 62.100 0.037 0.000 0.964 231 T CB 0.887 69.797 68.868 0.071 0.000 1.206 231 T HN 0.518 nan 8.240 nan 0.000 0.528 232 A N 0.164 123.004 122.820 0.035 0.000 1.902 232 A HA 0.177 4.496 4.320 -0.000 0.000 0.217 232 A C 2.446 180.048 177.584 0.030 0.000 1.181 232 A CA 1.654 53.707 52.037 0.027 0.000 0.623 232 A CB -1.652 17.366 19.000 0.030 0.000 0.818 232 A HN 1.089 nan 8.150 nan 0.000 0.443 233 G N -2.245 106.596 108.800 0.069 0.000 2.744 233 G HA2 0.326 4.285 3.960 -0.000 0.000 0.211 233 G HA3 0.326 4.285 3.960 -0.000 0.000 0.211 233 G C 1.191 176.073 174.900 -0.030 0.000 1.143 233 G CA 0.752 45.906 45.100 0.090 0.000 0.788 233 G HN 1.703 nan 8.290 nan 0.000 0.534 234 G N -1.762 107.001 108.800 -0.062 0.000 2.194 234 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 234 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 234 G C 0.285 175.038 174.900 -0.245 0.000 0.987 234 G CA 0.178 45.167 45.100 -0.185 0.000 0.635 234 G HN 0.433 nan 8.290 nan 0.000 0.520 235 Y N 0.905 121.205 120.300 0.000 0.000 2.289 235 Y HA 0.635 5.184 4.550 -0.001 0.000 0.332 235 Y C 1.020 176.919 175.900 -0.001 0.000 1.324 235 Y CA 0.132 58.234 58.100 0.003 0.000 1.478 235 Y CB 0.812 39.273 38.460 0.003 0.000 1.378 235 Y HN 0.401 nan 8.280 nan 0.000 0.558 236 A N 0.896 123.828 122.820 0.187 0.000 2.281 236 A HA 0.661 4.981 4.320 -0.000 0.000 0.329 236 A C -0.800 176.823 177.584 0.065 0.000 1.122 236 A CA -0.934 51.154 52.037 0.086 0.000 0.850 236 A CB 0.711 19.751 19.000 0.067 0.000 1.207 236 A HN 0.732 nan 8.150 nan 0.000 0.495 237 K N 0.529 120.939 120.400 0.017 0.000 2.258 237 K HA 0.491 4.811 4.320 -0.000 0.000 0.236 237 K C -0.299 176.296 176.600 -0.008 0.000 1.008 237 K CA -0.714 55.575 56.287 0.004 0.000 0.869 237 K CB 1.348 33.840 32.500 -0.013 0.000 1.171 237 K HN 0.775 nan 8.250 nan 0.000 0.447 241 E N 0.320 120.568 120.200 0.080 0.000 2.153 241 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 241 E C 2.154 178.791 176.600 0.062 0.000 0.988 241 E CA 2.085 58.523 56.400 0.064 0.000 0.811 241 E CB 0.212 29.935 29.700 0.038 0.000 0.746 241 E HN 0.578 nan 8.360 nan 0.000 0.466 242 E N -0.246 119.999 120.200 0.075 0.000 2.299 242 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 242 E C 1.946 178.592 176.600 0.076 0.000 0.998 242 E CA 0.437 56.871 56.400 0.057 0.000 0.851 242 E CB -0.735 28.995 29.700 0.051 0.000 0.795 242 E HN 0.398 nan 8.360 nan 0.000 0.492 243 F N 2.468 122.427 119.950 0.015 0.000 2.113 243 F HA -0.016 4.511 4.527 -0.001 0.000 0.297 243 F C 2.650 178.462 175.800 0.021 0.000 1.103 243 F CA 1.780 59.791 58.000 0.019 0.000 1.248 243 F CB -0.255 38.760 39.000 0.024 0.000 0.999 243 F HN -0.085 nan 8.300 nan 0.000 0.475 244 R N 0.964 121.471 120.500 0.012 0.000 2.112 244 R HA -0.271 4.068 4.340 -0.000 0.000 0.242 244 R C 2.529 178.734 176.300 -0.158 0.000 1.137 244 R CA 2.273 58.331 56.100 -0.071 0.000 0.944 244 R CB -0.582 29.741 30.300 0.040 0.000 0.857 244 R HN 0.345 nan 8.270 nan 0.000 0.435 245 K N 0.835 121.176 120.400 -0.098 0.000 2.034 245 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 245 K C 2.137 178.653 176.600 -0.140 0.000 1.051 245 K CA 2.170 58.402 56.287 -0.090 0.000 0.931 245 K CB -0.208 32.262 32.500 -0.050 0.000 0.715 245 K HN 0.104 nan 8.250 nan 0.000 0.446 246 K N 0.740 121.024 120.400 -0.194 0.000 2.032 246 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 246 K C 2.400 178.833 176.600 -0.280 0.000 1.048 246 K CA 1.929 58.087 56.287 -0.215 0.000 0.927 246 K CB -0.141 32.228 32.500 -0.219 0.000 0.712 246 K HN 0.300 nan 8.250 nan 0.000 0.441 247 Q N 0.045 119.559 119.800 -0.476 0.000 2.014 247 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 247 Q C 1.952 177.848 176.000 -0.173 0.000 0.993 247 Q CA 2.084 57.651 55.803 -0.394 0.000 0.850 247 Q CB -0.321 28.116 28.738 -0.502 0.000 0.916 247 Q HN 0.435 nan 8.270 nan 0.000 0.417 248 A N 1.306 124.050 122.820 -0.125 0.000 1.884 248 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 248 A C 2.032 179.582 177.584 -0.055 0.000 1.197 248 A CA 2.018 54.022 52.037 -0.055 0.000 0.637 248 A CB -1.106 17.862 19.000 -0.053 0.000 0.827 248 A HN 0.662 nan 8.150 nan 0.000 0.450 249 E N 0.176 120.331 120.200 -0.075 0.000 2.038 249 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 249 E C 2.241 178.803 176.600 -0.063 0.000 1.000 249 E CA 1.596 57.959 56.400 -0.062 0.000 0.803 249 E CB -0.418 29.245 29.700 -0.062 0.000 0.750 249 E HN 0.490 nan 8.360 nan 0.000 0.448 250 A N 0.595 123.364 122.820 -0.084 0.000 1.940 250 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 250 A C 2.480 180.011 177.584 -0.087 0.000 1.176 250 A CA 1.627 53.613 52.037 -0.084 0.000 0.631 250 A CB -0.475 18.463 19.000 -0.104 0.000 0.814 250 A HN 0.232 nan 8.150 nan 0.000 0.446 251 V N -0.327 119.539 119.914 -0.081 0.000 2.878 251 V HA -0.051 4.068 4.120 -0.000 0.000 0.250 251 V C 2.300 178.376 176.094 -0.030 0.000 1.075 251 V CA 0.793 63.046 62.300 -0.077 0.000 1.096 251 V CB -0.185 31.618 31.823 -0.034 0.000 0.724 251 V HN 0.581 nan 8.190 nan 0.000 0.467 252 L N 0.403 121.616 121.223 -0.017 0.000 2.043 252 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 252 L C 2.538 179.397 176.870 -0.018 0.000 1.075 252 L CA 2.271 57.106 54.840 -0.008 0.000 0.752 252 L CB -0.461 41.587 42.059 -0.018 0.000 0.891 252 L HN 0.375 nan 8.230 nan 0.000 0.432 253 K N -0.392 119.989 120.400 -0.031 0.000 2.074 253 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 253 K C 1.880 178.459 176.600 -0.035 0.000 1.048 253 K CA 1.615 57.883 56.287 -0.032 0.000 0.926 253 K CB 0.107 32.585 32.500 -0.037 0.000 0.713 253 K HN 0.298 nan 8.250 nan 0.000 0.444 254 E N 0.359 120.530 120.200 -0.048 0.000 2.170 254 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 254 E C 1.953 178.532 176.600 -0.034 0.000 0.981 254 E CA 0.408 56.775 56.400 -0.055 0.000 0.830 254 E CB -0.081 29.564 29.700 -0.092 0.000 0.775 254 E HN 0.222 nan 8.360 nan 0.000 0.470 255 L N 1.381 122.599 121.223 -0.009 0.000 2.131 255 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 255 L C 2.361 179.236 176.870 0.009 0.000 1.092 255 L CA 1.192 56.049 54.840 0.029 0.000 0.759 255 L CB -0.429 41.679 42.059 0.082 0.000 0.903 255 L HN 0.028 nan 8.230 nan 0.000 0.435 256 V N -2.748 117.163 119.914 -0.004 0.000 2.970 256 V HA -0.130 3.990 4.120 -0.000 0.000 0.260 256 V C 1.667 177.757 176.094 -0.007 0.000 1.100 256 V CA 1.666 63.962 62.300 -0.006 0.000 1.122 256 V CB -1.125 30.692 31.823 -0.011 0.000 0.721 256 V HN 0.656 nan 8.190 nan 0.000 0.483 257 K N 0.021 120.413 120.400 -0.013 0.000 2.387 257 K HA 0.305 4.625 4.320 -0.000 0.000 0.203 257 K C 0.435 177.018 176.600 -0.028 0.000 1.030 257 K CA -0.088 56.190 56.287 -0.016 0.000 1.099 257 K CB 0.318 32.806 32.500 -0.020 0.000 0.863 257 K HN 0.332 nan 8.250 nan 0.000 0.529 258 T N 2.169 116.703 114.554 -0.032 0.000 2.907 258 T HA 0.043 4.393 4.350 -0.000 0.000 0.298 258 T C 0.364 175.012 174.700 -0.086 0.000 1.017 258 T CA -0.115 61.949 62.100 -0.060 0.000 1.118 258 T CB 1.102 69.952 68.868 -0.031 0.000 0.948 258 T HN 0.106 nan 8.240 nan 0.000 0.531 259 D N 1.143 121.432 120.400 -0.184 0.000 2.259 259 D HA 0.103 4.742 4.640 -0.000 0.000 0.216 259 D C 0.387 176.425 176.300 -0.437 0.000 0.961 259 D CA 0.766 54.576 54.000 -0.316 0.000 0.878 259 D CB 0.459 40.933 40.800 -0.543 0.000 1.009 259 D HN 0.307 nan 8.370 nan 0.000 0.490 260 I N 1.102 121.432 120.570 -0.400 0.000 2.447 260 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 260 I C -0.465 175.594 176.117 -0.096 0.000 1.023 260 I CA -1.137 59.999 61.300 -0.274 0.000 1.083 260 I CB 1.330 39.165 38.000 -0.275 0.000 1.245 260 I HN -0.245 nan 8.210 nan 0.000 0.434 261 A N 7.981 130.789 122.820 -0.019 0.000 2.273 261 A HA 0.795 5.115 4.320 -0.000 0.000 0.315 261 A C -0.405 177.233 177.584 0.089 0.000 1.256 261 A CA -0.442 51.648 52.037 0.088 0.000 0.851 261 A CB 0.575 19.645 19.000 0.116 0.000 1.172 261 A HN 0.651 nan 8.150 nan 0.000 0.508 262 I N 2.305 122.958 120.570 0.138 0.000 2.330 262 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 262 I C 0.112 176.329 176.117 0.167 0.000 1.001 262 I CA -0.079 61.290 61.300 0.115 0.000 1.193 262 I CB 1.878 39.937 38.000 0.098 0.000 1.345 262 I HN 0.492 nan 8.210 nan 0.000 0.461 263 T N 3.773 118.384 114.554 0.096 0.000 2.756 263 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 263 T C 0.727 175.474 174.700 0.078 0.000 0.985 263 T CA -0.352 61.797 62.100 0.082 0.000 0.955 263 T CB 0.689 69.516 68.868 -0.068 0.000 0.930 263 T HN 0.810 nan 8.240 nan 0.000 0.451 264 T N 0.475 115.097 114.554 0.112 0.000 3.111 264 T HA 0.493 4.842 4.350 -0.000 0.000 0.284 264 T C 0.739 175.497 174.700 0.097 0.000 0.983 264 T CA -0.283 61.874 62.100 0.095 0.000 0.900 264 T CB 0.260 69.188 68.868 0.099 0.000 1.132 264 T HN 0.566 nan 8.240 nan 0.000 0.531 265 A N 1.960 124.842 122.820 0.104 0.000 2.488 265 A HA 0.632 4.952 4.320 -0.000 0.000 0.249 265 A C -0.479 177.154 177.584 0.083 0.000 1.083 265 A CA -0.102 51.998 52.037 0.105 0.000 0.768 265 A CB -0.018 19.055 19.000 0.122 0.000 1.017 265 A HN 0.415 nan 8.150 nan 0.000 0.496 266 L N 1.980 123.258 121.223 0.092 0.000 2.376 266 L HA 0.682 5.022 4.340 -0.000 0.000 0.258 266 L C -0.522 176.398 176.870 0.084 0.000 1.013 266 L CA -0.405 54.482 54.840 0.078 0.000 0.822 266 L CB 1.927 44.038 42.059 0.086 0.000 1.388 266 L HN 0.653 nan 8.230 nan 0.000 0.413 267 I N 2.350 122.949 120.570 0.049 0.000 2.512 267 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 267 I C -2.301 173.800 176.117 -0.026 0.000 1.069 267 I CA -1.647 59.671 61.300 0.031 0.000 1.056 267 I CB 2.172 40.188 38.000 0.026 0.000 1.229 267 I HN 0.373 nan 8.210 nan 0.000 0.429 268 P HA 0.048 nan 4.420 nan 0.000 0.260 268 P C 0.910 178.147 177.300 -0.105 0.000 1.185 268 P CA 0.723 63.715 63.100 -0.179 0.000 0.763 268 P CB 0.379 31.881 31.700 -0.331 0.000 0.776 269 G N 1.577 110.325 108.800 -0.087 0.000 2.168 269 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 269 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 269 G C 0.070 174.948 174.900 -0.036 0.000 0.997 269 G CA 0.159 45.224 45.100 -0.058 0.000 0.708 269 G HN 0.520 nan 8.290 nan 0.000 0.520 270 K N -0.436 119.949 120.400 -0.026 0.000 2.482 270 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 270 K C -2.681 173.916 176.600 -0.004 0.000 0.969 270 K CA -2.095 54.184 56.287 -0.012 0.000 0.842 270 K CB 1.431 33.927 32.500 -0.006 0.000 1.359 270 K HN -0.052 nan 8.250 nan 0.000 0.441 271 P HA 0.069 nan 4.420 nan 0.000 0.268 271 P C -0.746 176.560 177.300 0.009 0.000 1.208 271 P CA -0.228 62.873 63.100 0.003 0.000 0.777 271 P CB 0.319 32.020 31.700 0.002 0.000 0.875 272 A N 4.340 127.166 122.820 0.010 0.000 2.511 272 A HA 0.302 4.621 4.320 -0.000 0.000 0.242 272 A C -1.873 175.721 177.584 0.018 0.000 1.069 272 A CA -0.887 51.160 52.037 0.017 0.000 0.763 272 A CB -1.209 17.799 19.000 0.013 0.000 1.001 272 A HN 0.427 nan 8.150 nan 0.000 0.498 273 P HA 0.128 nan 4.420 nan 0.000 0.268 273 P C -0.452 176.859 177.300 0.018 0.000 1.204 273 P CA -0.015 63.109 63.100 0.039 0.000 0.768 273 P CB 0.552 32.295 31.700 0.071 0.000 0.842 274 V N 5.320 125.240 119.914 0.009 0.000 2.415 274 V HA 0.024 4.143 4.120 -0.000 0.000 0.267 274 V C 1.673 177.747 176.094 -0.034 0.000 1.042 274 V CA 0.411 62.697 62.300 -0.024 0.000 1.000 274 V CB -0.002 31.808 31.823 -0.022 0.000 1.015 274 V HN 0.488 nan 8.190 nan 0.000 0.478 275 L N 5.275 126.438 121.223 -0.101 0.000 2.537 275 L HA 0.422 4.762 4.340 -0.000 0.000 0.224 275 L C 0.365 177.070 176.870 -0.275 0.000 1.065 275 L CA 0.595 55.342 54.840 -0.156 0.000 0.860 275 L CB 0.357 42.274 42.059 -0.237 0.000 1.086 275 L HN 0.445 nan 8.230 nan 0.000 0.482 276 I N 0.141 120.539 120.570 -0.288 0.000 2.466 276 I HA 0.198 4.367 4.170 -0.000 0.000 0.279 276 I C -0.246 175.788 176.117 -0.137 0.000 1.033 276 I CA -0.208 60.945 61.300 -0.245 0.000 1.123 276 I CB 1.694 39.501 38.000 -0.322 0.000 1.237 276 I HN -0.083 nan 8.210 nan 0.000 0.460 277 T N 2.531 117.028 114.554 -0.094 0.000 2.754 277 T HA 0.057 4.407 4.350 -0.000 0.000 0.286 277 T C 1.263 175.925 174.700 -0.064 0.000 0.997 277 T CA -0.441 61.619 62.100 -0.067 0.000 0.982 277 T CB 1.597 70.434 68.868 -0.051 0.000 1.027 277 T HN 0.669 nan 8.240 nan 0.000 0.529 278 E N 0.373 120.546 120.200 -0.046 0.000 2.085 278 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 278 E C 1.008 177.539 176.600 -0.115 0.000 0.994 278 E CA 1.049 57.424 56.400 -0.042 0.000 0.801 278 E CB 0.097 29.800 29.700 0.006 0.000 0.743 278 E HN 0.693 nan 8.360 nan 0.000 0.453 282 T N 1.746 116.166 114.554 -0.224 0.000 2.802 282 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 282 T C 0.892 175.520 174.700 -0.120 0.000 1.062 282 T CA 2.302 64.229 62.100 -0.289 0.000 1.133 282 T CB -0.348 68.275 68.868 -0.408 0.000 0.852 282 T HN 0.685 nan 8.240 nan 0.000 0.485 286 P HA 0.017 nan 4.420 nan 0.000 0.268 286 P C 0.592 177.932 177.300 0.067 0.000 1.204 286 P CA 0.887 64.018 63.100 0.052 0.000 0.768 286 P CB 0.831 32.552 31.700 0.036 0.000 0.842 287 G N 1.620 110.467 108.800 0.078 0.000 2.195 287 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.246 287 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.246 287 G C 0.403 175.437 174.900 0.223 0.000 0.984 287 G CA 0.088 45.256 45.100 0.114 0.000 0.633 287 G HN 0.626 nan 8.290 nan 0.000 0.525 288 S N -0.627 115.170 115.700 0.163 0.000 2.584 288 S HA 0.534 5.003 4.470 -0.000 0.000 0.270 288 S C 0.341 174.994 174.600 0.088 0.000 1.346 288 S CA 0.407 58.678 58.200 0.118 0.000 1.018 288 S CB 2.074 65.302 63.200 0.048 0.000 0.899 288 S HN 1.629 nan 8.310 nan 0.000 0.542 289 V N 2.671 122.596 119.914 0.018 0.000 2.709 289 V HA 0.687 4.806 4.120 -0.000 0.000 0.308 289 V C -1.249 174.839 176.094 -0.010 0.000 1.062 289 V CA -0.796 61.520 62.300 0.026 0.000 0.901 289 V CB 1.465 33.333 31.823 0.075 0.000 1.003 289 V HN 0.783 nan 8.190 nan 0.000 0.425 290 I N 6.762 127.331 120.570 -0.002 0.000 2.362 290 I HA 0.483 4.652 4.170 -0.000 0.000 0.289 290 I C -0.634 175.478 176.117 -0.008 0.000 0.994 290 I CA -0.594 60.697 61.300 -0.015 0.000 1.158 290 I CB 1.849 39.825 38.000 -0.040 0.000 1.315 290 I HN 0.448 nan 8.210 nan 0.000 0.451 291 I N 5.286 125.860 120.570 0.007 0.000 2.307 291 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 291 I C -0.116 176.004 176.117 0.006 0.000 1.054 291 I CA -0.211 61.098 61.300 0.015 0.000 1.218 291 I CB 0.768 38.795 38.000 0.045 0.000 1.398 291 I HN 0.510 nan 8.210 nan 0.000 0.475 292 D N 7.134 127.525 120.400 -0.016 0.000 2.468 292 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 292 D C 1.109 177.410 176.300 0.003 0.000 1.155 292 D CA -0.168 53.820 54.000 -0.020 0.000 0.924 292 D CB 0.792 41.567 40.800 -0.041 0.000 1.029 292 D HN 0.425 nan 8.370 nan 0.000 0.515 293 L N 2.071 123.309 121.223 0.025 0.000 2.465 293 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 293 L C 1.856 178.747 176.870 0.034 0.000 1.145 293 L CA 0.477 55.341 54.840 0.040 0.000 0.834 293 L CB -0.068 42.025 42.059 0.056 0.000 0.944 293 L HN 0.346 nan 8.230 nan 0.000 0.451 294 A N -0.845 121.989 122.820 0.023 0.000 2.345 294 A HA 0.064 4.383 4.320 -0.000 0.000 0.225 294 A C 2.054 179.642 177.584 0.007 0.000 1.243 294 A CA 0.132 52.182 52.037 0.021 0.000 0.875 294 A CB -0.146 18.866 19.000 0.020 0.000 0.929 294 A HN 0.132 nan 8.150 nan 0.000 0.502 295 V N 0.463 120.378 119.914 0.001 0.000 2.317 295 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 295 V C 2.055 178.147 176.094 -0.004 0.000 1.065 295 V CA 2.878 65.174 62.300 -0.007 0.000 1.049 295 V CB -0.409 31.406 31.823 -0.013 0.000 0.651 295 V HN 0.755 nan 8.190 nan 0.000 0.450 296 E N -0.137 120.064 120.200 0.002 0.000 2.338 296 E HA -0.007 4.342 4.350 -0.000 0.000 0.197 296 E C 1.757 178.357 176.600 -0.001 0.000 1.007 296 E CA 0.927 57.326 56.400 -0.001 0.000 0.849 296 E CB -0.226 29.472 29.700 -0.003 0.000 0.774 296 E HN 0.691 nan 8.360 nan 0.000 0.506 297 A N -0.309 122.513 122.820 0.003 0.000 2.423 297 A HA 0.461 4.780 4.320 -0.000 0.000 0.246 297 A C 1.373 178.957 177.584 0.001 0.000 1.278 297 A CA 0.543 52.583 52.037 0.004 0.000 0.903 297 A CB 0.187 19.193 19.000 0.011 0.000 0.997 297 A HN 0.294 nan 8.150 nan 0.000 0.510 298 G N -1.894 106.904 108.800 -0.003 0.000 2.481 298 G HA2 0.354 4.314 3.960 -0.000 0.000 0.200 298 G HA3 0.354 4.314 3.960 -0.000 0.000 0.200 298 G C 1.168 176.062 174.900 -0.011 0.000 1.012 298 G CA 0.418 45.515 45.100 -0.006 0.000 0.676 298 G HN 2.391 nan 8.290 nan 0.000 0.488 299 G N -0.315 108.479 108.800 -0.011 0.000 2.788 299 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 299 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 299 G C 0.064 174.946 174.900 -0.030 0.000 1.147 299 G CA 0.399 45.487 45.100 -0.021 0.000 0.755 299 G HN 0.811 nan 8.290 nan 0.000 0.634 300 N N -0.922 117.750 118.700 -0.046 0.000 2.422 300 N HA 0.053 4.793 4.740 -0.000 0.000 0.181 300 N C 0.629 176.070 175.510 -0.115 0.000 1.080 300 N CA 1.170 54.175 53.050 -0.075 0.000 0.893 300 N CB 0.398 38.827 38.487 -0.098 0.000 0.973 300 N HN 0.820 nan 8.380 nan 0.000 0.456 301 C N 1.983 121.225 119.300 -0.096 0.000 2.364 301 C HA 0.428 4.887 4.460 -0.000 0.000 0.324 301 C C -1.499 173.458 174.990 -0.055 0.000 1.234 301 C CA -1.938 57.024 59.018 -0.093 0.000 1.417 301 C CB 1.360 29.038 27.740 -0.104 0.000 2.101 301 C HN 0.116 nan 8.230 nan 0.000 0.466 302 P HA -0.060 nan 4.420 nan 0.000 0.225 302 P C 1.169 178.458 177.300 -0.019 0.000 1.148 302 P CA 1.308 64.392 63.100 -0.026 0.000 0.779 302 P CB 0.050 31.738 31.700 -0.020 0.000 0.780 303 L N -0.840 120.373 121.223 -0.017 0.000 2.492 303 L HA 0.033 4.372 4.340 -0.000 0.000 0.223 303 L C 1.202 178.059 176.870 -0.021 0.000 1.132 303 L CA 0.082 54.916 54.840 -0.010 0.000 0.850 303 L CB -0.680 41.383 42.059 0.007 0.000 0.966 303 L HN -0.003 nan 8.230 nan 0.000 0.454 304 S N 0.158 115.839 115.700 -0.030 0.000 2.572 304 S HA 0.244 4.713 4.470 -0.000 0.000 0.279 304 S C -0.162 174.418 174.600 -0.032 0.000 1.341 304 S CA -0.521 57.657 58.200 -0.037 0.000 1.043 304 S CB 1.127 64.301 63.200 -0.043 0.000 0.887 304 S HN 0.188 nan 8.310 nan 0.000 0.516 305 E N 2.062 122.240 120.200 -0.037 0.000 2.234 305 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 305 E C -2.787 173.794 176.600 -0.032 0.000 0.877 305 E CA -2.670 53.713 56.400 -0.029 0.000 0.758 305 E CB 1.803 31.487 29.700 -0.026 0.000 1.170 305 E HN 0.477 nan 8.360 nan 0.000 0.415 306 P HA -0.014 nan 4.420 nan 0.000 0.263 306 P C 0.674 177.970 177.300 -0.005 0.000 1.195 306 P CA 0.683 63.776 63.100 -0.012 0.000 0.762 306 P CB 0.572 32.268 31.700 -0.006 0.000 0.799 307 G N 2.180 110.983 108.800 0.006 0.000 2.159 307 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.256 307 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.256 307 G C 0.053 174.965 174.900 0.020 0.000 0.977 307 G CA 0.144 45.270 45.100 0.043 0.000 0.652 307 G HN 0.586 nan 8.290 nan 0.000 0.531 308 K N -0.815 119.557 120.400 -0.047 0.000 2.400 308 K HA 0.771 5.091 4.320 -0.000 0.000 0.246 308 K C -0.454 176.071 176.600 -0.125 0.000 0.995 308 K CA -1.065 55.187 56.287 -0.057 0.000 0.840 308 K CB 1.942 34.422 32.500 -0.033 0.000 1.293 308 K HN 0.100 nan 8.250 nan 0.000 0.445 309 I N 2.000 122.522 120.570 -0.082 0.000 2.362 309 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 309 I C -0.711 175.382 176.117 -0.039 0.000 0.994 309 I CA -1.023 60.232 61.300 -0.076 0.000 1.158 309 I CB 1.707 39.685 38.000 -0.037 0.000 1.315 309 I HN 0.128 nan 8.210 nan 0.000 0.451 310 V N 7.128 127.019 119.914 -0.039 0.000 2.547 310 V HA 0.424 4.543 4.120 -0.000 0.000 0.299 310 V C -0.062 176.019 176.094 -0.022 0.000 1.040 310 V CA -0.696 61.587 62.300 -0.029 0.000 0.913 310 V CB 2.299 34.103 31.823 -0.032 0.000 0.992 310 V HN 0.379 nan 8.190 nan 0.000 0.449 311 V N 4.837 124.736 119.914 -0.025 0.000 2.378 311 V HA 0.601 4.720 4.120 -0.000 0.000 0.288 311 V C -0.082 175.980 176.094 -0.055 0.000 1.016 311 V CA -0.645 61.641 62.300 -0.023 0.000 0.840 311 V CB 1.520 33.334 31.823 -0.016 0.000 0.994 311 V HN 0.721 nan 8.190 nan 0.000 0.431 312 K N 2.656 123.024 120.400 -0.053 0.000 2.501 312 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 312 K C -0.084 176.466 176.600 -0.083 0.000 0.934 312 K CA -0.668 55.521 56.287 -0.163 0.000 0.797 312 K CB 1.275 33.692 32.500 -0.138 0.000 1.270 312 K HN 0.815 nan 8.250 nan 0.000 0.431 313 H N 0.992 120.059 119.070 -0.005 0.000 2.820 313 H HA -0.234 4.322 4.556 0.000 0.000 0.295 313 H C 0.829 176.157 175.328 0.001 0.000 1.187 313 H CA 1.413 57.459 56.048 -0.004 0.000 1.144 313 H CB -1.272 28.486 29.762 -0.007 0.000 1.354 313 H HN 1.092 nan 8.280 nan 0.000 0.395 314 G N -1.547 107.286 108.800 0.055 0.000 2.205 314 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 314 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 314 G C 0.311 175.243 174.900 0.053 0.000 0.980 314 G CA 0.313 45.441 45.100 0.047 0.000 0.632 314 G HN 0.498 nan 8.290 nan 0.000 0.533 315 V N 0.963 120.914 119.914 0.062 0.000 2.532 315 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 315 V C 0.488 176.606 176.094 0.040 0.000 1.041 315 V CA -0.784 61.551 62.300 0.058 0.000 0.926 315 V CB 1.788 33.648 31.823 0.062 0.000 0.992 315 V HN 0.260 nan 8.190 nan 0.000 0.457 316 K N 3.928 124.354 120.400 0.044 0.000 2.227 316 K HA 0.586 4.905 4.320 -0.000 0.000 0.280 316 K C -1.202 175.406 176.600 0.014 0.000 1.041 316 K CA -0.410 55.896 56.287 0.030 0.000 0.905 316 K CB 1.304 33.834 32.500 0.049 0.000 1.068 316 K HN 0.448 nan 8.250 nan 0.000 0.470 317 I N 3.406 123.972 120.570 -0.007 0.000 2.359 317 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 317 I C -0.524 175.561 176.117 -0.054 0.000 1.018 317 I CA -0.678 60.606 61.300 -0.025 0.000 1.173 317 I CB 1.539 39.524 38.000 -0.025 0.000 1.326 317 I HN 0.180 nan 8.210 nan 0.000 0.462 318 V N 5.191 125.065 119.914 -0.066 0.000 2.406 318 V HA 0.602 4.722 4.120 -0.000 0.000 0.272 318 V C 0.890 176.883 176.094 -0.168 0.000 1.043 318 V CA -0.328 61.884 62.300 -0.146 0.000 0.915 318 V CB 1.187 32.950 31.823 -0.101 0.000 0.988 318 V HN 0.905 nan 8.190 nan 0.000 0.466 319 G N 3.397 112.051 108.800 -0.243 0.000 4.956 319 G HA2 0.246 4.206 3.960 -0.000 0.000 0.290 319 G HA3 0.246 4.206 3.960 -0.000 0.000 0.290 319 G C -0.043 174.778 174.900 -0.132 0.000 1.352 319 G CA -0.445 44.569 45.100 -0.143 0.000 0.983 319 G HN 0.674 nan 8.290 nan 0.000 0.581 320 H N 1.239 120.311 119.070 0.002 0.000 2.871 320 H HA 0.159 4.714 4.556 -0.001 0.000 0.355 320 H C 1.030 176.354 175.328 -0.007 0.000 1.092 320 H CA 0.790 56.836 56.048 -0.003 0.000 1.420 320 H CB 1.072 30.830 29.762 -0.007 0.000 1.400 320 H HN 0.410 nan 8.280 nan 0.000 0.604 321 T N -0.564 114.069 114.554 0.132 0.000 2.902 321 T HA 0.075 4.425 4.350 -0.000 0.000 0.280 321 T C 0.698 175.422 174.700 0.040 0.000 0.992 321 T CA -1.050 61.084 62.100 0.057 0.000 1.015 321 T CB 0.836 69.721 68.868 0.028 0.000 1.044 321 T HN 0.617 nan 8.240 nan 0.000 0.520 322 N N 0.412 119.118 118.700 0.011 0.000 2.669 322 N HA -0.155 4.585 4.740 -0.000 0.000 0.266 322 N C 0.786 176.296 175.510 -0.000 0.000 1.024 322 N CA 0.576 53.620 53.050 -0.009 0.000 0.766 322 N CB -1.307 37.162 38.487 -0.031 0.000 0.898 322 N HN 0.571 nan 8.380 nan 0.000 0.548 323 V N 1.063 120.990 119.914 0.023 0.000 2.392 323 V HA -0.166 3.953 4.120 -0.000 0.000 0.249 323 V C -0.492 175.615 176.094 0.021 0.000 1.059 323 V CA 2.159 64.475 62.300 0.028 0.000 1.051 323 V CB -0.843 31.013 31.823 0.054 0.000 0.658 323 V HN 0.415 nan 8.190 nan 0.000 0.455 324 P HA -0.156 nan 4.420 nan 0.000 0.216 324 P C 2.038 179.341 177.300 0.005 0.000 1.150 324 P CA 1.853 64.972 63.100 0.031 0.000 0.837 324 P CB -0.088 31.637 31.700 0.042 0.000 0.786 325 S N -1.043 114.645 115.700 -0.020 0.000 2.447 325 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 325 S C 1.664 176.239 174.600 -0.041 0.000 1.006 325 S CA 0.747 58.923 58.200 -0.040 0.000 0.957 325 S CB -0.592 62.577 63.200 -0.053 0.000 0.773 325 S HN 0.071 nan 8.310 nan 0.000 0.507 326 R N 0.139 120.614 120.500 -0.042 0.000 2.323 326 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 326 R C 0.308 176.594 176.300 -0.022 0.000 0.988 326 R CA 0.565 56.628 56.100 -0.062 0.000 1.041 326 R CB 0.189 30.429 30.300 -0.100 0.000 0.926 326 R HN 0.293 nan 8.270 nan 0.000 0.476 327 V N -0.879 119.037 119.914 0.004 0.000 2.841 327 V HA 0.255 4.374 4.120 -0.000 0.000 0.363 327 V C 1.165 177.260 176.094 0.001 0.000 1.330 327 V CA 0.013 62.327 62.300 0.023 0.000 1.207 327 V CB 0.679 32.538 31.823 0.060 0.000 1.318 327 V HN 0.153 nan 8.190 nan 0.000 0.603 328 A N 1.106 123.917 122.820 -0.014 0.000 1.986 328 A HA -0.095 4.224 4.320 -0.000 0.000 0.220 328 A C 2.251 179.826 177.584 -0.015 0.000 1.171 328 A CA 2.266 54.290 52.037 -0.022 0.000 0.640 328 A CB -0.139 18.840 19.000 -0.035 0.000 0.811 328 A HN 0.842 nan 8.150 nan 0.000 0.451 329 A N -1.228 121.584 122.820 -0.013 0.000 2.119 329 A HA 0.018 4.337 4.320 -0.000 0.000 0.216 329 A C 1.639 179.218 177.584 -0.008 0.000 1.152 329 A CA 1.552 53.583 52.037 -0.010 0.000 0.708 329 A CB -0.192 18.800 19.000 -0.012 0.000 0.805 329 A HN 0.412 nan 8.150 nan 0.000 0.460 330 D N -0.796 119.596 120.400 -0.012 0.000 2.323 330 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 330 D C 2.200 178.503 176.300 0.006 0.000 0.973 330 D CA 1.056 55.046 54.000 -0.017 0.000 0.890 330 D CB -0.105 40.665 40.800 -0.049 0.000 1.011 330 D HN 0.297 nan 8.370 nan 0.000 0.499 331 A N 0.380 123.210 122.820 0.016 0.000 1.933 331 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 331 A C 2.333 179.965 177.584 0.080 0.000 1.175 331 A CA 1.680 53.746 52.037 0.049 0.000 0.628 331 A CB -0.519 18.506 19.000 0.040 0.000 0.814 331 A HN 0.127 nan 8.150 nan 0.000 0.444 332 S N 0.309 116.034 115.700 0.042 0.000 2.351 332 S HA -0.099 4.370 4.470 -0.000 0.000 0.220 332 S C -0.211 174.445 174.600 0.093 0.000 1.035 332 S CA 1.775 60.004 58.200 0.049 0.000 1.031 332 S CB -1.182 62.023 63.200 0.009 0.000 0.928 332 S HN 0.490 nan 8.310 nan 0.000 0.433 333 P HA -0.087 nan 4.420 nan 0.000 0.216 333 P C 1.380 178.719 177.300 0.065 0.000 1.153 333 P CA 1.078 64.216 63.100 0.063 0.000 0.858 333 P CB -0.217 31.505 31.700 0.037 0.000 0.789 334 L N -2.726 118.533 121.223 0.060 0.000 2.056 334 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 334 L C 2.558 179.454 176.870 0.042 0.000 1.078 334 L CA 1.289 56.152 54.840 0.039 0.000 0.749 334 L CB -0.897 41.179 42.059 0.029 0.000 0.901 334 L HN -0.104 nan 8.230 nan 0.000 0.433 335 F N 0.803 120.723 119.950 -0.051 0.000 2.102 335 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 335 F C 2.541 178.253 175.800 -0.146 0.000 1.105 335 F CA 1.446 59.394 58.000 -0.086 0.000 1.239 335 F CB -0.135 38.827 39.000 -0.064 0.000 0.991 335 F HN 0.004 nan 8.300 nan 0.000 0.474 336 A N 0.057 122.976 122.820 0.166 0.000 1.908 336 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 336 A C 2.199 179.743 177.584 -0.066 0.000 1.181 336 A CA 1.998 54.069 52.037 0.056 0.000 0.627 336 A CB -0.701 18.406 19.000 0.179 0.000 0.818 336 A HN 0.449 nan 8.150 nan 0.000 0.445 337 K N -0.466 119.919 120.400 -0.025 0.000 2.148 337 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 337 K C 1.708 178.242 176.600 -0.109 0.000 1.050 337 K CA 1.157 57.425 56.287 -0.033 0.000 0.942 337 K CB -0.206 32.290 32.500 -0.008 0.000 0.724 337 K HN 0.417 nan 8.250 nan 0.000 0.446 338 N N 1.240 119.819 118.700 -0.201 0.000 2.069 338 N HA -0.146 4.593 4.740 -0.000 0.000 0.191 338 N C 1.863 177.190 175.510 -0.305 0.000 1.031 338 N CA 1.139 54.029 53.050 -0.267 0.000 0.852 338 N CB -0.277 37.956 38.487 -0.423 0.000 1.018 338 N HN 0.141 nan 8.380 nan 0.000 0.423 339 L N 0.204 121.119 121.223 -0.514 0.000 2.056 339 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 339 L C 2.308 178.963 176.870 -0.358 0.000 1.078 339 L CA 0.569 54.973 54.840 -0.726 0.000 0.749 339 L CB -0.401 40.671 42.059 -1.645 0.000 0.901 339 L HN 0.118 nan 8.230 nan 0.000 0.433 340 L N 0.243 121.359 121.223 -0.178 0.000 2.046 340 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 340 L C 2.278 179.219 176.870 0.118 0.000 1.077 340 L CA 1.708 56.661 54.840 0.189 0.000 0.747 340 L CB -0.668 41.522 42.059 0.219 0.000 0.896 340 L HN 0.228 nan 8.230 nan 0.000 0.432 341 N N -0.785 117.941 118.700 0.043 0.000 2.120 341 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 341 N C 1.788 177.334 175.510 0.060 0.000 1.024 341 N CA 1.743 54.813 53.050 0.034 0.000 0.852 341 N CB -0.597 37.893 38.487 0.005 0.000 1.003 341 N HN 0.461 nan 8.380 nan 0.000 0.424 342 F N 1.199 121.108 119.950 -0.068 0.000 2.146 342 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 342 F C 2.146 177.982 175.800 0.060 0.000 1.096 342 F CA 0.756 58.733 58.000 -0.039 0.000 1.275 342 F CB -0.231 38.700 39.000 -0.115 0.000 1.008 342 F HN -0.000 nan 8.300 nan 0.000 0.480 343 L N -0.705 120.631 121.223 0.190 0.000 2.095 343 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 343 L C 2.223 179.166 176.870 0.121 0.000 1.080 343 L CA 1.709 56.671 54.840 0.204 0.000 0.759 343 L CB -0.881 41.407 42.059 0.381 0.000 0.914 343 L HN 0.100 nan 8.230 nan 0.000 0.439 344 T N 1.071 115.673 114.554 0.080 0.000 2.620 344 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 344 T C -0.485 174.169 174.700 -0.077 0.000 1.044 344 T CA 2.237 64.361 62.100 0.040 0.000 1.161 344 T CB -1.444 67.445 68.868 0.034 0.000 0.862 344 T HN 0.347 nan 8.240 nan 0.000 0.438 345 P HA -0.107 nan 4.420 nan 0.000 0.218 345 P C 0.893 177.898 177.300 -0.492 0.000 1.146 345 P CA 1.145 63.997 63.100 -0.413 0.000 0.813 345 P CB -0.164 31.177 31.700 -0.597 0.000 0.778 346 H N -2.196 116.829 119.070 -0.075 0.000 2.529 346 H HA 0.202 4.758 4.556 -0.001 0.000 0.277 346 H C 0.565 175.896 175.328 0.005 0.000 1.004 346 H CA -0.022 55.993 56.048 -0.054 0.000 1.167 346 H CB 0.062 29.763 29.762 -0.102 0.000 1.445 346 H HN 0.022 nan 8.280 nan 0.000 0.554 347 V N 1.386 121.354 119.914 0.090 0.000 2.863 347 V HA 0.183 4.303 4.120 -0.000 0.000 0.307 347 V C 0.358 176.460 176.094 0.014 0.000 1.061 347 V CA -0.629 61.722 62.300 0.086 0.000 1.024 347 V CB 2.147 34.065 31.823 0.157 0.000 1.049 347 V HN 0.095 nan 8.190 nan 0.000 0.471 353 T N -0.202 114.267 114.554 -0.142 0.000 2.843 353 T HA 0.462 4.811 4.350 -0.000 0.000 0.302 353 T C -2.202 172.465 174.700 -0.055 0.000 1.232 353 T CA -0.649 61.395 62.100 -0.094 0.000 1.009 353 T CB 1.482 70.324 68.868 -0.043 0.000 1.254 353 T HN 0.130 nan 8.240 nan 0.000 0.504 354 L N 4.769 125.996 121.223 0.007 0.000 2.316 354 L HA 0.743 5.083 4.340 -0.000 0.000 0.280 354 L C -1.106 175.811 176.870 0.079 0.000 1.006 354 L CA -0.359 54.530 54.840 0.082 0.000 0.836 354 L CB 0.676 42.832 42.059 0.163 0.000 1.221 354 L HN 0.569 nan 8.230 nan 0.000 0.418 358 L N 1.921 123.161 121.223 0.029 0.000 2.187 358 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 358 L C 0.978 177.875 176.870 0.045 0.000 1.100 358 L CA 1.468 56.333 54.840 0.042 0.000 0.765 358 L CB 0.083 42.166 42.059 0.040 0.000 0.904 358 L HN 0.672 nan 8.230 nan 0.000 0.437 359 E N -0.792 119.433 120.200 0.041 0.000 2.152 359 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 359 E C 0.688 177.314 176.600 0.044 0.000 0.983 359 E CA 0.214 56.636 56.400 0.038 0.000 0.818 359 E CB -0.266 29.452 29.700 0.030 0.000 0.758 359 E HN 0.222 nan 8.360 nan 0.000 0.467 360 D N 1.369 121.801 120.400 0.054 0.000 2.520 360 D HA -0.116 4.524 4.640 -0.000 0.000 0.243 360 D C 0.920 177.259 176.300 0.064 0.000 1.160 360 D CA 0.222 54.258 54.000 0.060 0.000 0.877 360 D CB 0.598 41.458 40.800 0.101 0.000 1.150 360 D HN 0.351 nan 8.370 nan 0.000 0.494 361 E N 1.633 121.868 120.200 0.059 0.000 2.338 361 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 361 E C 1.212 177.872 176.600 0.100 0.000 1.007 361 E CA 0.764 57.206 56.400 0.069 0.000 0.849 361 E CB -0.036 29.696 29.700 0.054 0.000 0.774 361 E HN 0.309 nan 8.360 nan 0.000 0.506 362 T N 0.226 114.848 114.554 0.114 0.000 2.904 362 T HA -0.036 4.313 4.350 -0.000 0.000 0.267 362 T C 1.771 176.649 174.700 0.295 0.000 1.059 362 T CA 0.987 63.205 62.100 0.198 0.000 1.137 362 T CB 0.059 69.022 68.868 0.158 0.000 0.879 362 T HN 0.073 nan 8.240 nan 0.000 0.467 363 V N 1.810 121.825 119.914 0.169 0.000 2.346 363 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 363 V C 2.705 178.953 176.094 0.257 0.000 1.037 363 V CA 1.930 64.348 62.300 0.197 0.000 1.029 363 V CB -0.561 31.271 31.823 0.015 0.000 0.663 363 V HN 0.607 nan 8.190 nan 0.000 0.454 364 S N 0.629 116.425 115.700 0.161 0.000 2.436 364 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 364 S C 2.003 176.677 174.600 0.123 0.000 1.014 364 S CA 1.058 59.335 58.200 0.129 0.000 0.950 364 S CB -0.395 62.858 63.200 0.088 0.000 0.784 364 S HN 0.513 nan 8.310 nan 0.000 0.504 365 G N 0.564 109.442 108.800 0.129 0.000 2.448 365 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 365 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 365 G C 1.357 176.312 174.900 0.091 0.000 1.135 365 G CA 1.184 46.344 45.100 0.101 0.000 0.784 365 G HN 0.549 nan 8.290 nan 0.000 0.543 366 T N -0.994 113.644 114.554 0.140 0.000 3.000 366 T HA 0.095 4.445 4.350 -0.000 0.000 0.248 366 T C 1.019 175.794 174.700 0.125 0.000 1.034 366 T CA -0.252 61.923 62.100 0.126 0.000 1.060 366 T CB 0.008 68.983 68.868 0.179 0.000 0.983 366 T HN 0.203 nan 8.240 nan 0.000 0.482 367 C N 2.488 121.877 119.300 0.147 0.000 2.627 367 C HA 0.412 4.871 4.460 -0.000 0.000 0.404 367 C C 1.848 176.783 174.990 -0.091 0.000 1.340 367 C CA -0.276 58.680 59.018 -0.104 0.000 1.758 367 C CB -0.726 26.952 27.740 -0.104 0.000 2.501 367 C HN 0.291 nan 8.230 nan 0.000 0.588 368 V N 4.551 124.375 119.914 -0.150 0.000 3.523 368 V HA 0.258 4.378 4.120 -0.000 0.000 0.255 368 V C 0.972 177.020 176.094 -0.076 0.000 1.226 368 V CA 1.205 63.456 62.300 -0.083 0.000 1.092 368 V CB 0.543 32.320 31.823 -0.077 0.000 0.817 368 V HN 0.953 nan 8.190 nan 0.000 0.458 369 T N 0.317 114.798 114.554 -0.121 0.000 3.159 369 T HA 0.541 4.891 4.350 -0.000 0.000 0.343 369 T C -1.384 173.245 174.700 -0.119 0.000 1.364 369 T CA -0.586 61.462 62.100 -0.087 0.000 1.102 369 T CB 1.566 70.399 68.868 -0.060 0.000 1.263 369 T HN 0.326 nan 8.240 nan 0.000 0.477 370 R N 3.402 123.858 120.500 -0.074 0.000 2.566 370 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 370 R C -1.248 175.038 176.300 -0.024 0.000 1.071 370 R CA -0.244 55.818 56.100 -0.062 0.000 0.915 370 R CB 1.228 31.491 30.300 -0.062 0.000 1.228 370 R HN 0.733 nan 8.270 nan 0.000 0.449 371 D N 2.939 123.333 120.400 -0.011 0.000 2.686 371 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 371 D C 0.695 176.994 176.300 -0.001 0.000 1.160 371 D CA 2.429 56.429 54.000 0.001 0.000 0.645 371 D CB -0.951 39.853 40.800 0.007 0.000 1.039 371 D HN 1.069 nan 8.370 nan 0.000 0.423 372 G N -1.618 107.180 108.800 -0.005 0.000 2.155 372 G HA2 0.032 3.992 3.960 -0.000 0.000 0.257 372 G HA3 0.032 3.992 3.960 -0.000 0.000 0.257 372 G C 0.321 175.218 174.900 -0.004 0.000 0.983 372 G CA 0.663 45.761 45.100 -0.003 0.000 0.676 372 G HN 1.491 nan 8.290 nan 0.000 0.528 373 A N -0.314 122.502 122.820 -0.008 0.000 2.359 373 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 373 A C 0.188 177.768 177.584 -0.008 0.000 1.066 373 A CA -0.662 51.372 52.037 -0.005 0.000 0.730 373 A CB 1.140 20.139 19.000 -0.003 0.000 1.211 373 A HN 0.654 nan 8.150 nan 0.000 0.439 374 I N 2.706 123.276 120.570 -0.001 0.000 2.752 374 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 374 I C 1.010 177.138 176.117 0.018 0.000 1.188 374 I CA 0.157 61.460 61.300 0.004 0.000 1.427 374 I CB 1.186 39.194 38.000 0.013 0.000 1.365 374 I HN 0.500 nan 8.210 nan 0.000 0.585 375 V N 4.246 124.172 119.914 0.020 0.000 2.788 375 V HA -0.027 4.093 4.120 -0.000 0.000 0.241 375 V C 0.296 176.467 176.094 0.130 0.000 1.083 375 V CA 0.523 62.847 62.300 0.040 0.000 1.103 375 V CB -0.479 31.348 31.823 0.007 0.000 0.800 375 V HN 0.948 nan 8.190 nan 0.000 0.476 376 H N 1.181 120.238 119.070 -0.022 0.000 3.398 376 H HA -0.093 4.463 4.556 -0.000 0.000 0.352 376 H C -2.606 172.717 175.328 -0.007 0.000 1.083 376 H CA -0.432 55.607 56.048 -0.015 0.000 1.109 376 H CB -1.072 28.684 29.762 -0.011 0.000 1.546 376 H HN 0.320 nan 8.280 nan 0.000 0.385 377 P HA 0.228 nan 4.420 nan 0.000 0.269 377 P C -0.249 177.158 177.300 0.179 0.000 1.211 377 P CA 0.444 63.619 63.100 0.126 0.000 0.781 377 P CB 0.394 32.121 31.700 0.045 0.000 0.877 378 A N 3.062 125.953 122.820 0.118 0.000 2.451 378 A HA 0.312 4.632 4.320 -0.000 0.000 0.266 378 A C 0.220 177.857 177.584 0.088 0.000 1.119 378 A CA -0.236 51.860 52.037 0.099 0.000 0.786 378 A CB -0.750 18.294 19.000 0.073 0.000 1.061 378 A HN 0.503 nan 8.150 nan 0.000 0.503 379 L N 4.401 125.680 121.223 0.092 0.000 2.356 379 L HA 0.286 4.625 4.340 -0.000 0.000 0.264 379 L C 0.921 177.826 176.870 0.059 0.000 1.029 379 L CA -0.491 54.391 54.840 0.071 0.000 0.897 379 L CB 1.070 43.170 42.059 0.068 0.000 1.256 379 L HN 0.933 nan 8.230 nan 0.000 0.444 380 T N 0.000 114.585 114.554 0.052 0.000 3.816 380 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 380 T CA 0.000 62.125 62.100 0.042 0.000 1.349 380 T CB 0.000 68.891 68.868 0.038 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658