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 1kyz_1_A DATA FIRST_RESID 13 DATA SEQUENCE HISDEEANLF AMQLASASVL PMILKSALEL DLLEIIAKAG PGAQISPIEI DATA SEQUENCE ASQLPTTNPD APVMLDRMLR LLACYIILTC SVRTQQDGKV QRLYGLATVA DATA SEQUENCE KYLVKNEDGV SISALNLMNQ DKVLMESWYH LKDAVLDGGI PFNKAYGMTA DATA SEQUENCE FEYHGTDPRF NKVFNKGMSD HSTITMKKIL ETYTGFEGLK SLVDVGGGTG DATA SEQUENCE AVINTIVSKY PTIKGINFDL PHVIEDAPSY PGVEHVGGDM FVSIPKADAV DATA SEQUENCE FMKWICHDWS DEHCLKFLKN CYEALPDNGK VIVAECILPV APDSSLATKG DATA SEQUENCE VVHIDVIMLA HNPGGKERTQ KEFEDLAKGA GFQGFKVHCN AFNTYIMEFL 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.320 175.328 -0.014 0.000 0.993 13 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 13 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 14 I N 5.080 125.303 120.570 -0.578 0.000 2.287 14 I HA 0.202 4.385 4.170 0.022 0.000 0.290 14 I C 0.454 176.261 176.117 -0.517 0.000 1.069 14 I CA -0.446 60.615 61.300 -0.399 0.000 1.237 14 I CB 0.777 38.636 38.000 -0.235 0.000 1.418 14 I HN 0.669 nan 8.210 nan 0.000 0.481 15 S N 3.031 118.569 115.700 -0.269 0.000 2.584 15 S HA 0.090 4.573 4.470 0.022 0.000 0.270 15 S C 0.761 175.338 174.600 -0.039 0.000 1.346 15 S CA -0.631 57.524 58.200 -0.074 0.000 1.018 15 S CB 1.367 64.601 63.200 0.056 0.000 0.899 15 S HN 0.509 nan 8.310 nan 0.000 0.542 16 D N 1.410 121.818 120.400 0.015 0.000 2.123 16 D HA -0.122 4.531 4.640 0.022 0.000 0.196 16 D C 2.121 178.435 176.300 0.023 0.000 0.992 16 D CA 1.629 55.640 54.000 0.018 0.000 0.833 16 D CB -0.235 40.585 40.800 0.032 0.000 0.954 16 D HN 0.788 nan 8.370 nan 0.000 0.455 17 E N 1.004 121.221 120.200 0.027 0.000 2.058 17 E HA -0.246 4.117 4.350 0.022 0.000 0.194 17 E C 2.015 178.633 176.600 0.031 0.000 0.997 17 E CA 1.001 57.418 56.400 0.028 0.000 0.801 17 E CB -0.681 29.035 29.700 0.027 0.000 0.746 17 E HN 0.541 nan 8.360 nan 0.000 0.450 18 E N 1.361 121.572 120.200 0.019 0.000 2.051 18 E HA -0.151 4.212 4.350 0.022 0.000 0.192 18 E C 2.143 178.778 176.600 0.060 0.000 0.991 18 E CA 1.217 57.629 56.400 0.020 0.000 0.799 18 E CB -0.145 29.542 29.700 -0.022 0.000 0.748 18 E HN 0.222 nan 8.360 nan 0.000 0.449 19 A N 1.011 123.859 122.820 0.047 0.000 1.908 19 A HA -0.280 4.053 4.320 0.022 0.000 0.218 19 A C 1.981 179.642 177.584 0.130 0.000 1.181 19 A CA 1.991 54.090 52.037 0.103 0.000 0.627 19 A CB -0.997 18.034 19.000 0.053 0.000 0.818 19 A HN 0.454 nan 8.150 nan 0.000 0.445 20 N N -0.358 118.387 118.700 0.075 0.000 2.142 20 N HA -0.056 4.697 4.740 0.022 0.000 0.186 20 N C 1.588 177.135 175.510 0.063 0.000 1.023 20 N CA 1.351 54.434 53.050 0.055 0.000 0.852 20 N CB -0.283 38.225 38.487 0.035 0.000 0.998 20 N HN 0.456 nan 8.380 nan 0.000 0.424 21 L N -0.669 120.601 121.223 0.079 0.000 2.141 21 L HA -0.106 4.248 4.340 0.022 0.000 0.209 21 L C 1.982 178.934 176.870 0.137 0.000 1.094 21 L CA 0.834 55.723 54.840 0.082 0.000 0.763 21 L CB -0.465 41.636 42.059 0.071 0.000 0.908 21 L HN 0.294 nan 8.230 nan 0.000 0.437 22 F N 0.582 120.530 119.950 -0.003 0.000 2.163 22 F HA -0.182 4.355 4.527 0.016 0.000 0.297 22 F C 2.484 178.286 175.800 0.003 0.000 1.094 22 F CA 1.094 59.095 58.000 0.001 0.000 1.290 22 F CB 0.061 39.058 39.000 -0.005 0.000 1.017 22 F HN 0.000 nan 8.300 nan 0.000 0.483 23 A N 0.462 123.234 122.820 -0.079 0.000 1.969 23 A HA -0.173 4.160 4.320 0.022 0.000 0.218 23 A C 2.091 179.592 177.584 -0.140 0.000 1.169 23 A CA 1.515 53.440 52.037 -0.186 0.000 0.635 23 A CB -0.585 18.374 19.000 -0.068 0.000 0.810 23 A HN 0.420 nan 8.150 nan 0.000 0.445 24 M N -0.728 118.837 119.600 -0.058 0.000 2.229 24 M HA -0.122 4.371 4.480 0.022 0.000 0.264 24 M C 2.246 178.524 176.300 -0.037 0.000 1.063 24 M CA 1.613 56.892 55.300 -0.035 0.000 1.114 24 M CB -1.190 31.410 32.600 -0.000 0.000 1.387 24 M HN 0.723 nan 8.290 nan 0.000 0.420 25 Q N 0.421 120.200 119.800 -0.034 0.000 2.083 25 Q HA -0.098 4.255 4.340 0.022 0.000 0.198 25 Q C 2.032 177.989 176.000 -0.071 0.000 0.969 25 Q CA 1.043 56.846 55.803 0.001 0.000 0.838 25 Q CB 0.066 28.851 28.738 0.078 0.000 0.900 25 Q HN 0.458 nan 8.270 nan 0.000 0.436 26 L N 0.274 121.373 121.223 -0.207 0.000 2.141 26 L HA -0.094 4.259 4.340 0.022 0.000 0.209 26 L C 2.538 179.316 176.870 -0.153 0.000 1.094 26 L CA 0.791 55.489 54.840 -0.236 0.000 0.763 26 L CB -0.504 41.311 42.059 -0.407 0.000 0.908 26 L HN 0.272 nan 8.230 nan 0.000 0.437 27 A N -0.215 122.531 122.820 -0.124 0.000 1.940 27 A HA -0.168 4.165 4.320 0.022 0.000 0.219 27 A C 1.965 179.511 177.584 -0.063 0.000 1.176 27 A CA 1.924 53.911 52.037 -0.085 0.000 0.631 27 A CB -0.387 18.576 19.000 -0.062 0.000 0.814 27 A HN 0.484 nan 8.150 nan 0.000 0.446 28 S N -1.997 113.674 115.700 -0.049 0.000 2.751 28 S HA 0.598 5.082 4.470 0.022 0.000 0.247 28 S C 0.940 175.519 174.600 -0.036 0.000 1.103 28 S CA 0.359 58.539 58.200 -0.034 0.000 1.090 28 S CB 0.350 63.543 63.200 -0.012 0.000 0.928 28 S HN 0.755 nan 8.310 nan 0.000 0.502 29 A N 2.125 124.910 122.820 -0.060 0.000 2.178 29 A HA 0.002 4.336 4.320 0.022 0.000 0.218 29 A C 2.281 179.809 177.584 -0.093 0.000 1.157 29 A CA 1.375 53.372 52.037 -0.067 0.000 0.689 29 A CB -0.927 18.022 19.000 -0.086 0.000 0.787 29 A HN 0.968 nan 8.150 nan 0.000 0.465 30 S N -0.588 115.061 115.700 -0.086 0.000 2.447 30 S HA -0.077 4.406 4.470 0.022 0.000 0.233 30 S C 1.619 176.176 174.600 -0.071 0.000 1.006 30 S CA 1.063 59.213 58.200 -0.084 0.000 0.957 30 S CB -0.705 62.458 63.200 -0.063 0.000 0.773 30 S HN 0.231 nan 8.310 nan 0.000 0.507 31 V N 1.866 121.743 119.914 -0.061 0.000 2.332 31 V HA -0.163 3.970 4.120 0.022 0.000 0.248 31 V C 2.460 178.494 176.094 -0.100 0.000 1.055 31 V CA 1.904 64.172 62.300 -0.054 0.000 1.038 31 V CB -0.955 30.857 31.823 -0.020 0.000 0.651 31 V HN 0.544 nan 8.190 nan 0.000 0.450 32 L N 1.880 122.988 121.223 -0.191 0.000 1.961 32 L HA -0.059 4.294 4.340 0.022 0.000 0.210 32 L C 0.229 176.986 176.870 -0.189 0.000 1.072 32 L CA 2.596 57.246 54.840 -0.316 0.000 0.749 32 L CB -1.923 39.771 42.059 -0.608 0.000 0.889 32 L HN 0.269 nan 8.230 nan 0.000 0.432 33 P HA -0.163 nan 4.420 nan 0.000 0.218 33 P C 1.725 178.998 177.300 -0.044 0.000 1.149 33 P CA 1.619 64.672 63.100 -0.078 0.000 0.817 33 P CB -0.179 31.484 31.700 -0.062 0.000 0.785 34 M N -1.132 118.442 119.600 -0.042 0.000 2.193 34 M HA -0.030 4.464 4.480 0.022 0.000 0.265 34 M C 2.279 178.568 176.300 -0.018 0.000 1.071 34 M CA 0.913 56.204 55.300 -0.015 0.000 1.140 34 M CB -1.463 31.133 32.600 -0.006 0.000 1.369 34 M HN -0.085 nan 8.290 nan 0.000 0.423 35 I N 0.314 120.864 120.570 -0.035 0.000 2.252 35 I HA -0.225 3.958 4.170 0.022 0.000 0.245 35 I C 2.440 178.537 176.117 -0.032 0.000 1.102 35 I CA 1.042 62.324 61.300 -0.031 0.000 1.385 35 I CB -1.154 36.824 38.000 -0.035 0.000 1.064 35 I HN 0.239 nan 8.210 nan 0.000 0.414 36 L N 1.291 122.488 121.223 -0.043 0.000 2.046 36 L HA -0.197 4.156 4.340 0.022 0.000 0.208 36 L C 2.506 179.366 176.870 -0.016 0.000 1.077 36 L CA 1.934 56.755 54.840 -0.033 0.000 0.747 36 L CB -0.900 41.135 42.059 -0.040 0.000 0.896 36 L HN 0.129 nan 8.230 nan 0.000 0.432 37 K N -0.928 119.466 120.400 -0.009 0.000 2.063 37 K HA -0.152 4.182 4.320 0.022 0.000 0.208 37 K C 2.011 178.615 176.600 0.007 0.000 1.048 37 K CA 1.719 58.011 56.287 0.007 0.000 0.928 37 K CB -0.117 32.395 32.500 0.020 0.000 0.713 37 K HN 0.425 nan 8.250 nan 0.000 0.442 38 S N 0.531 116.232 115.700 0.002 0.000 2.383 38 S HA -0.100 4.383 4.470 0.022 0.000 0.227 38 S C 1.975 176.571 174.600 -0.006 0.000 1.026 38 S CA 1.073 59.274 58.200 0.001 0.000 0.981 38 S CB -0.155 63.044 63.200 -0.002 0.000 0.818 38 S HN 0.512 nan 8.310 nan 0.000 0.472 39 A N 1.334 124.145 122.820 -0.015 0.000 1.933 39 A HA 0.035 4.368 4.320 0.022 0.000 0.218 39 A C 2.045 179.622 177.584 -0.012 0.000 1.175 39 A CA 1.027 53.051 52.037 -0.022 0.000 0.628 39 A CB -0.588 18.392 19.000 -0.033 0.000 0.814 39 A HN 0.464 nan 8.150 nan 0.000 0.444 40 L N -0.900 120.319 121.223 -0.006 0.000 2.156 40 L HA -0.121 4.233 4.340 0.022 0.000 0.208 40 L C 2.392 179.264 176.870 0.003 0.000 1.095 40 L CA 1.138 55.977 54.840 -0.001 0.000 0.770 40 L CB -0.477 41.584 42.059 0.003 0.000 0.914 40 L HN 0.445 nan 8.230 nan 0.000 0.439 41 E N 0.200 120.404 120.200 0.007 0.000 2.204 41 E HA -0.131 4.232 4.350 0.022 0.000 0.194 41 E C 1.844 178.448 176.600 0.006 0.000 0.989 41 E CA 0.800 57.206 56.400 0.011 0.000 0.824 41 E CB 0.079 29.789 29.700 0.016 0.000 0.756 41 E HN 0.484 nan 8.360 nan 0.000 0.477 42 L N 0.637 121.861 121.223 0.001 0.000 2.628 42 L HA 0.049 4.402 4.340 0.022 0.000 0.229 42 L C -0.122 176.747 176.870 -0.003 0.000 1.137 42 L CA -0.120 54.719 54.840 -0.001 0.000 0.909 42 L CB 0.241 42.296 42.059 -0.006 0.000 1.137 42 L HN -0.010 nan 8.230 nan 0.000 0.470 43 D N 0.041 120.440 120.400 -0.002 0.000 2.837 43 D HA -0.220 4.433 4.640 0.022 0.000 0.230 43 D C 1.278 177.576 176.300 -0.004 0.000 1.152 43 D CA 0.641 54.640 54.000 -0.002 0.000 0.736 43 D CB -0.947 39.853 40.800 0.001 0.000 1.084 43 D HN 0.331 nan 8.370 nan 0.000 0.429 44 L N -0.433 120.785 121.223 -0.009 0.000 2.046 44 L HA -0.146 4.207 4.340 0.022 0.000 0.208 44 L C 2.699 179.566 176.870 -0.006 0.000 1.077 44 L CA 0.964 55.796 54.840 -0.014 0.000 0.747 44 L CB -0.336 41.703 42.059 -0.034 0.000 0.896 44 L HN 0.216 nan 8.230 nan 0.000 0.432 45 L N -0.784 120.437 121.223 -0.003 0.000 2.093 45 L HA -0.143 4.211 4.340 0.022 0.000 0.208 45 L C 2.711 179.586 176.870 0.009 0.000 1.085 45 L CA 0.871 55.715 54.840 0.006 0.000 0.755 45 L CB -0.593 41.470 42.059 0.008 0.000 0.904 45 L HN 0.268 nan 8.230 nan 0.000 0.435 46 E N 0.597 120.800 120.200 0.004 0.000 2.072 46 E HA -0.163 4.200 4.350 0.022 0.000 0.191 46 E C 2.309 178.915 176.600 0.009 0.000 0.985 46 E CA 1.182 57.585 56.400 0.004 0.000 0.801 46 E CB -0.164 29.537 29.700 0.001 0.000 0.750 46 E HN 0.516 nan 8.360 nan 0.000 0.452 47 I N 0.858 121.434 120.570 0.009 0.000 2.163 47 I HA -0.271 3.912 4.170 0.022 0.000 0.243 47 I C 2.434 178.563 176.117 0.019 0.000 1.085 47 I CA 1.058 62.366 61.300 0.012 0.000 1.347 47 I CB -0.261 37.745 38.000 0.010 0.000 1.044 47 I HN 0.036 nan 8.210 nan 0.000 0.408 48 I N 0.570 121.154 120.570 0.023 0.000 2.394 48 I HA -0.241 3.942 4.170 0.022 0.000 0.251 48 I C 2.750 178.887 176.117 0.033 0.000 1.136 48 I CA 1.026 62.348 61.300 0.036 0.000 1.425 48 I CB -0.406 37.621 38.000 0.046 0.000 1.079 48 I HN 0.176 nan 8.210 nan 0.000 0.425 49 A N 0.997 123.833 122.820 0.026 0.000 1.877 49 A HA -0.231 4.102 4.320 0.022 0.000 0.216 49 A C 2.233 179.830 177.584 0.021 0.000 1.186 49 A CA 1.590 53.641 52.037 0.023 0.000 0.620 49 A CB -0.487 18.524 19.000 0.017 0.000 0.822 49 A HN 0.307 nan 8.150 nan 0.000 0.443 50 K N -0.104 120.307 120.400 0.018 0.000 2.442 50 K HA -0.030 4.303 4.320 0.022 0.000 0.199 50 K C 1.771 178.382 176.600 0.018 0.000 1.044 50 K CA 0.684 56.981 56.287 0.016 0.000 0.941 50 K CB -0.272 32.236 32.500 0.013 0.000 0.759 50 K HN 0.485 nan 8.250 nan 0.000 0.472 51 A N 1.206 124.039 122.820 0.022 0.000 2.167 51 A HA 0.187 4.520 4.320 0.022 0.000 0.214 51 A C 0.884 178.481 177.584 0.022 0.000 1.151 51 A CA 0.868 52.919 52.037 0.024 0.000 0.735 51 A CB -0.205 18.813 19.000 0.030 0.000 0.802 51 A HN 0.372 nan 8.150 nan 0.000 0.467 52 G N -1.458 107.356 108.800 0.022 0.000 2.619 52 G HA2 0.084 4.057 3.960 0.022 0.000 0.686 52 G HA3 0.084 4.057 3.960 0.022 0.000 0.686 52 G C -3.086 171.828 174.900 0.024 0.000 1.256 52 G CA -0.680 44.432 45.100 0.021 0.000 0.826 52 G HN 0.137 nan 8.290 nan 0.000 0.619 53 P HA 0.330 nan 4.420 nan 0.000 0.260 53 P C 1.214 178.529 177.300 0.025 0.000 1.172 53 P CA 2.203 65.318 63.100 0.025 0.000 0.760 53 P CB 0.431 32.144 31.700 0.022 0.000 0.773 54 G N 2.293 111.110 108.800 0.028 0.000 2.175 54 G HA2 -0.237 3.737 3.960 0.022 0.000 0.265 54 G HA3 -0.237 3.737 3.960 0.022 0.000 0.265 54 G C 0.524 175.441 174.900 0.027 0.000 0.979 54 G CA 0.098 45.214 45.100 0.027 0.000 0.663 54 G HN 0.871 nan 8.290 nan 0.000 0.533 55 A N -0.634 122.204 122.820 0.029 0.000 2.386 55 A HA 0.660 4.993 4.320 0.022 0.000 0.248 55 A C 0.445 178.052 177.584 0.038 0.000 1.082 55 A CA 0.398 52.453 52.037 0.029 0.000 0.789 55 A CB 0.387 19.404 19.000 0.030 0.000 1.025 55 A HN 0.565 nan 8.150 nan 0.000 0.490 56 Q N 0.744 120.564 119.800 0.034 0.000 2.290 56 Q HA 0.540 4.893 4.340 0.022 0.000 0.269 56 Q C -0.993 175.032 176.000 0.042 0.000 1.016 56 Q CA -0.194 55.633 55.803 0.041 0.000 0.754 56 Q CB 1.971 30.715 28.738 0.010 0.000 1.247 56 Q HN 0.781 nan 8.270 nan 0.000 0.451 57 I N -1.210 119.406 120.570 0.077 0.000 2.740 57 I HA 0.667 4.850 4.170 0.022 0.000 0.303 57 I C 0.286 176.475 176.117 0.120 0.000 1.044 57 I CA -0.977 60.368 61.300 0.075 0.000 1.064 57 I CB 2.026 40.066 38.000 0.066 0.000 1.249 57 I HN 0.495 nan 8.210 nan 0.000 0.433 58 S N 2.827 118.582 115.700 0.091 0.000 2.600 58 S HA 0.381 4.864 4.470 0.022 0.000 0.265 58 S C -1.891 172.795 174.600 0.144 0.000 1.325 58 S CA -0.772 57.500 58.200 0.118 0.000 1.002 58 S CB 0.865 64.105 63.200 0.066 0.000 0.921 58 S HN 0.609 nan 8.310 nan 0.000 0.554 59 P HA -0.037 nan 4.420 nan 0.000 0.218 59 P C 1.298 178.637 177.300 0.065 0.000 1.148 59 P CA 1.070 64.236 63.100 0.110 0.000 0.822 59 P CB -0.088 31.683 31.700 0.117 0.000 0.784 60 I N -0.546 120.061 120.570 0.061 0.000 2.179 60 I HA -0.233 3.950 4.170 0.022 0.000 0.242 60 I C 2.506 178.644 176.117 0.036 0.000 1.088 60 I CA 1.540 62.865 61.300 0.041 0.000 1.357 60 I CB -0.628 37.394 38.000 0.036 0.000 1.051 60 I HN 0.022 nan 8.210 nan 0.000 0.409 61 E N 1.595 121.820 120.200 0.042 0.000 2.077 61 E HA -0.210 4.153 4.350 0.022 0.000 0.193 61 E C 2.347 178.967 176.600 0.033 0.000 0.989 61 E CA 1.238 57.659 56.400 0.035 0.000 0.800 61 E CB 0.004 29.727 29.700 0.038 0.000 0.746 61 E HN 0.420 nan 8.360 nan 0.000 0.452 62 I N 1.030 121.625 120.570 0.041 0.000 2.163 62 I HA -0.308 3.875 4.170 0.022 0.000 0.243 62 I C 2.616 178.745 176.117 0.019 0.000 1.085 62 I CA 1.171 62.489 61.300 0.030 0.000 1.347 62 I CB -0.438 37.579 38.000 0.028 0.000 1.044 62 I HN 0.202 nan 8.210 nan 0.000 0.408 63 A N 0.811 123.642 122.820 0.019 0.000 1.940 63 A HA -0.259 4.074 4.320 0.022 0.000 0.219 63 A C 2.451 180.043 177.584 0.013 0.000 1.176 63 A CA 2.312 54.358 52.037 0.014 0.000 0.631 63 A CB -0.936 18.073 19.000 0.016 0.000 0.814 63 A HN 0.567 nan 8.150 nan 0.000 0.446 64 S N -1.072 114.638 115.700 0.016 0.000 2.469 64 S HA -0.138 4.345 4.470 0.022 0.000 0.238 64 S C 1.426 176.033 174.600 0.012 0.000 0.998 64 S CA 1.272 59.481 58.200 0.014 0.000 0.957 64 S CB -0.230 62.979 63.200 0.016 0.000 0.764 64 S HN 0.574 nan 8.310 nan 0.000 0.514 65 Q N 0.067 119.874 119.800 0.013 0.000 2.319 65 Q HA 0.405 4.758 4.340 0.022 0.000 0.202 65 Q C -0.434 175.571 176.000 0.008 0.000 0.896 65 Q CA -0.094 55.716 55.803 0.011 0.000 0.942 65 Q CB -0.043 28.703 28.738 0.012 0.000 1.083 65 Q HN 0.420 nan 8.270 nan 0.000 0.510 66 L N 2.739 123.967 121.223 0.008 0.000 2.375 66 L HA 0.262 4.615 4.340 0.022 0.000 0.271 66 L C -1.798 175.076 176.870 0.006 0.000 1.107 66 L CA -1.955 52.889 54.840 0.006 0.000 0.806 66 L CB 0.695 42.757 42.059 0.005 0.000 1.146 66 L HN -0.082 nan 8.230 nan 0.000 0.447 67 P HA 0.105 nan 4.420 nan 0.000 0.218 67 P C -0.498 176.805 177.300 0.006 0.000 1.793 67 P CA 0.083 63.187 63.100 0.006 0.000 0.941 67 P CB 0.123 31.826 31.700 0.005 0.000 1.919 68 T N -0.850 113.708 114.554 0.006 0.000 2.792 68 T HA 0.433 4.797 4.350 0.022 0.000 0.303 68 T C 0.506 175.210 174.700 0.007 0.000 1.310 68 T CA -0.175 61.929 62.100 0.006 0.000 1.007 68 T CB 1.312 70.183 68.868 0.006 0.000 1.335 68 T HN 0.058 nan 8.240 nan 0.000 0.504 69 T N -0.330 114.228 114.554 0.007 0.000 3.084 69 T HA 0.283 4.646 4.350 0.022 0.000 0.270 69 T C 0.520 175.224 174.700 0.007 0.000 1.008 69 T CA -0.315 61.789 62.100 0.007 0.000 0.900 69 T CB -0.311 68.561 68.868 0.006 0.000 1.084 69 T HN 0.514 nan 8.240 nan 0.000 0.538 70 N N 3.683 122.387 118.700 0.007 0.000 2.386 70 N HA 0.085 4.838 4.740 0.022 0.000 0.273 70 N C -1.722 173.793 175.510 0.008 0.000 1.331 70 N CA -1.536 51.518 53.050 0.007 0.000 0.891 70 N CB 1.178 39.669 38.487 0.007 0.000 1.139 70 N HN 0.098 nan 8.380 nan 0.000 0.487 71 P HA -0.051 nan 4.420 nan 0.000 0.222 71 P C 0.048 177.355 177.300 0.011 0.000 1.147 71 P CA 1.003 64.108 63.100 0.010 0.000 0.790 71 P CB 0.311 32.017 31.700 0.009 0.000 0.780 72 D N -1.065 119.341 120.400 0.010 0.000 2.349 72 D HA 0.088 4.741 4.640 0.022 0.000 0.215 72 D C 1.842 178.148 176.300 0.011 0.000 1.016 72 D CA 0.418 54.425 54.000 0.011 0.000 0.870 72 D CB -0.099 40.707 40.800 0.009 0.000 0.917 72 D HN 0.064 nan 8.370 nan 0.000 0.524 73 A N 2.285 125.111 122.820 0.010 0.000 1.892 73 A HA -0.159 4.174 4.320 0.022 0.000 0.218 73 A C -0.182 177.408 177.584 0.011 0.000 1.188 73 A CA 1.419 53.461 52.037 0.008 0.000 0.631 73 A CB -1.492 17.513 19.000 0.008 0.000 0.822 73 A HN 0.170 nan 8.150 nan 0.000 0.447 74 P HA -0.142 nan 4.420 nan 0.000 0.214 74 P C 1.678 178.995 177.300 0.029 0.000 1.163 74 P CA 1.677 64.793 63.100 0.025 0.000 0.889 74 P CB -0.185 31.533 31.700 0.029 0.000 0.790 75 V N -1.016 118.914 119.914 0.027 0.000 2.332 75 V HA -0.281 3.852 4.120 0.022 0.000 0.248 75 V C 2.404 178.511 176.094 0.023 0.000 1.055 75 V CA 1.997 64.315 62.300 0.030 0.000 1.038 75 V CB -1.226 30.612 31.823 0.025 0.000 0.651 75 V HN 0.101 nan 8.190 nan 0.000 0.450 76 M N -0.809 118.799 119.600 0.014 0.000 2.117 76 M HA -0.159 4.334 4.480 0.022 0.000 0.262 76 M C 2.196 178.493 176.300 -0.005 0.000 1.065 76 M CA 1.916 57.220 55.300 0.006 0.000 1.114 76 M CB -0.534 32.068 32.600 0.003 0.000 1.361 76 M HN 0.253 nan 8.290 nan 0.000 0.408 77 L N -0.170 121.047 121.223 -0.010 0.000 2.093 77 L HA -0.214 4.140 4.340 0.022 0.000 0.208 77 L C 2.250 179.082 176.870 -0.064 0.000 1.085 77 L CA 0.975 55.791 54.840 -0.041 0.000 0.755 77 L CB -0.741 41.297 42.059 -0.036 0.000 0.904 77 L HN 0.295 nan 8.230 nan 0.000 0.435 78 D N 0.519 120.919 120.400 -0.001 0.000 2.123 78 D HA -0.196 4.457 4.640 0.022 0.000 0.196 78 D C 2.297 178.621 176.300 0.040 0.000 0.992 78 D CA 1.462 55.498 54.000 0.061 0.000 0.833 78 D CB 0.110 40.979 40.800 0.115 0.000 0.954 78 D HN 0.165 nan 8.370 nan 0.000 0.455 79 R N -0.742 119.773 120.500 0.026 0.000 2.092 79 R HA -0.023 4.330 4.340 0.022 0.000 0.231 79 R C 2.603 178.904 176.300 0.003 0.000 1.119 79 R CA 1.194 57.311 56.100 0.028 0.000 0.970 79 R CB -0.201 30.113 30.300 0.024 0.000 0.864 79 R HN 0.314 nan 8.270 nan 0.000 0.440 80 M N 0.382 119.961 119.600 -0.035 0.000 2.123 80 M HA -0.114 4.379 4.480 0.022 0.000 0.263 80 M C 2.194 178.434 176.300 -0.099 0.000 1.069 80 M CA 1.627 56.896 55.300 -0.052 0.000 1.133 80 M CB -0.291 32.273 32.600 -0.060 0.000 1.356 80 M HN 0.073 nan 8.290 nan 0.000 0.415 81 L N -0.373 120.710 121.223 -0.233 0.000 2.083 81 L HA -0.203 4.151 4.340 0.022 0.000 0.209 81 L C 2.661 179.378 176.870 -0.255 0.000 1.083 81 L CA 1.285 55.838 54.840 -0.480 0.000 0.752 81 L CB -0.735 40.599 42.059 -1.209 0.000 0.899 81 L HN 0.310 nan 8.230 nan 0.000 0.433 82 R N 0.624 121.112 120.500 -0.021 0.000 2.091 82 R HA -0.227 4.126 4.340 0.022 0.000 0.238 82 R C 2.354 178.744 176.300 0.149 0.000 1.136 82 R CA 1.669 57.895 56.100 0.210 0.000 0.959 82 R CB -0.347 30.064 30.300 0.185 0.000 0.856 82 R HN 0.256 nan 8.270 nan 0.000 0.437 83 L N 0.801 122.086 121.223 0.102 0.000 2.046 83 L HA -0.127 4.226 4.340 0.022 0.000 0.208 83 L C 1.997 178.998 176.870 0.219 0.000 1.077 83 L CA 1.625 56.559 54.840 0.156 0.000 0.747 83 L CB -0.208 41.920 42.059 0.115 0.000 0.896 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 L N -0.654 120.642 121.223 0.122 0.000 2.141 84 L HA -0.129 4.224 4.340 0.022 0.000 0.209 84 L C 2.713 179.685 176.870 0.170 0.000 1.094 84 L CA 0.945 55.862 54.840 0.128 0.000 0.763 84 L CB -0.982 41.096 42.059 0.031 0.000 0.908 84 L HN 0.381 nan 8.230 nan 0.000 0.437 85 A N -0.660 122.266 122.820 0.177 0.000 1.898 85 A HA -0.213 4.120 4.320 0.022 0.000 0.216 85 A C 2.416 180.080 177.584 0.133 0.000 1.181 85 A CA 1.718 53.874 52.037 0.198 0.000 0.620 85 A CB -1.124 18.063 19.000 0.312 0.000 0.819 85 A HN 0.515 nan 8.150 nan 0.000 0.442 86 C N -2.279 117.091 119.300 0.118 0.000 2.413 86 C HA -0.127 4.346 4.460 0.022 0.000 0.277 86 C C 2.203 177.137 174.990 -0.092 0.000 1.265 86 C CA 0.817 59.835 59.018 -0.001 0.000 1.752 86 C CB -1.601 26.117 27.740 -0.037 0.000 1.998 86 C HN 0.689 nan 8.230 nan 0.000 0.489 87 Y N 0.275 120.602 120.300 0.045 0.000 2.471 87 Y HA 0.237 4.800 4.550 0.021 0.000 0.286 87 Y C 1.118 177.040 175.900 0.037 0.000 1.188 87 Y CA 0.154 58.276 58.100 0.038 0.000 1.286 87 Y CB -0.013 38.467 38.460 0.033 0.000 1.072 87 Y HN 0.102 nan 8.280 nan 0.000 0.517 88 I N -0.220 120.429 120.570 0.131 0.000 6.100 88 I HA -0.357 3.826 4.170 0.022 0.000 0.126 88 I C 0.630 176.810 176.117 0.105 0.000 1.820 88 I CA 0.547 61.906 61.300 0.097 0.000 2.045 88 I CB -2.321 35.718 38.000 0.065 0.000 3.435 88 I HN 0.334 nan 8.210 nan 0.000 0.171 89 I N -0.411 120.231 120.570 0.121 0.000 3.081 89 I HA 0.103 4.286 4.170 0.022 0.000 0.274 89 I C 1.204 177.375 176.117 0.089 0.000 1.178 89 I CA 0.765 62.122 61.300 0.095 0.000 1.460 89 I CB 0.371 38.422 38.000 0.085 0.000 1.137 89 I HN 0.089 nan 8.210 nan 0.000 0.443 90 L N 0.017 121.306 121.223 0.110 0.000 2.341 90 L HA 0.428 4.781 4.340 0.022 0.000 0.267 90 L C -0.024 176.932 176.870 0.143 0.000 1.009 90 L CA -0.743 54.176 54.840 0.132 0.000 0.819 90 L CB 2.021 44.180 42.059 0.167 0.000 1.323 90 L HN 0.046 nan 8.230 nan 0.000 0.425 91 T N -2.062 112.570 114.554 0.130 0.000 2.934 91 T HA 0.562 4.926 4.350 0.022 0.000 0.283 91 T C -0.550 174.201 174.700 0.085 0.000 1.005 91 T CA -0.681 61.472 62.100 0.088 0.000 1.041 91 T CB 1.878 70.779 68.868 0.056 0.000 1.042 91 T HN 0.663 nan 8.240 nan 0.000 0.505 92 C N 1.447 120.750 119.300 0.005 0.000 2.782 92 C HA 0.761 5.234 4.460 0.022 0.000 0.328 92 C C -0.665 174.249 174.990 -0.127 0.000 1.145 92 C CA -0.311 58.630 59.018 -0.129 0.000 1.358 92 C CB 0.987 28.625 27.740 -0.170 0.000 1.841 92 C HN 1.053 nan 8.230 nan 0.000 0.477 93 S N 2.611 118.208 115.700 -0.173 0.000 2.513 93 S HA 0.742 5.225 4.470 0.022 0.000 0.299 93 S C -0.920 173.594 174.600 -0.143 0.000 1.087 93 S CA -0.467 57.663 58.200 -0.117 0.000 1.012 93 S CB 1.849 65.002 63.200 -0.079 0.000 1.044 93 S HN 0.696 nan 8.310 nan 0.000 0.485 94 V N 4.398 124.254 119.914 -0.097 0.000 2.398 94 V HA 0.581 4.714 4.120 0.022 0.000 0.286 94 V C 0.221 176.281 176.094 -0.057 0.000 1.026 94 V CA -0.683 61.566 62.300 -0.085 0.000 0.868 94 V CB 1.142 32.927 31.823 -0.063 0.000 0.982 94 V HN 0.862 nan 8.190 nan 0.000 0.443 95 R N 2.415 122.884 120.500 -0.052 0.000 2.803 95 R HA 0.746 5.099 4.340 0.022 0.000 0.276 95 R C -0.920 175.366 176.300 -0.023 0.000 0.978 95 R CA -0.574 55.506 56.100 -0.033 0.000 0.939 95 R CB 2.110 32.392 30.300 -0.030 0.000 1.179 95 R HN 0.601 nan 8.270 nan 0.000 0.472 96 T N 0.407 114.951 114.554 -0.016 0.000 2.801 96 T HA 0.140 4.503 4.350 0.022 0.000 0.306 96 T C -0.064 174.632 174.700 -0.006 0.000 1.020 96 T CA -0.811 61.283 62.100 -0.010 0.000 0.948 96 T CB 1.331 70.194 68.868 -0.008 0.000 0.962 96 T HN 0.548 nan 8.240 nan 0.000 0.465 97 Q N 1.787 121.585 119.800 -0.004 0.000 2.454 97 Q HA 0.125 4.478 4.340 0.022 0.000 0.247 97 Q C 1.210 177.210 176.000 0.000 0.000 1.028 97 Q CA 0.269 56.072 55.803 -0.001 0.000 0.910 97 Q CB 0.537 29.277 28.738 0.002 0.000 1.276 97 Q HN 0.714 nan 8.270 nan 0.000 0.489 98 Q N 0.639 120.439 119.800 0.001 0.000 2.541 98 Q HA -0.099 4.254 4.340 0.022 0.000 0.215 98 Q C -0.157 175.844 176.000 0.003 0.000 0.977 98 Q CA 0.908 56.712 55.803 0.002 0.000 0.934 98 Q CB 0.233 28.973 28.738 0.002 0.000 0.988 98 Q HN 0.602 nan 8.270 nan 0.000 0.521 99 D N -1.949 118.453 120.400 0.003 0.000 2.424 99 D HA 0.085 4.738 4.640 0.022 0.000 0.220 99 D C 0.991 177.294 176.300 0.004 0.000 1.150 99 D CA 0.408 54.411 54.000 0.004 0.000 0.831 99 D CB 0.302 41.105 40.800 0.006 0.000 0.981 99 D HN 0.177 nan 8.370 nan 0.000 0.500 100 G N 0.594 109.395 108.800 0.003 0.000 2.184 100 G HA2 -0.290 3.684 3.960 0.022 0.000 0.264 100 G HA3 -0.290 3.684 3.960 0.022 0.000 0.264 100 G C 0.193 175.095 174.900 0.003 0.000 0.975 100 G CA 0.220 45.321 45.100 0.002 0.000 0.642 100 G HN 0.426 nan 8.290 nan 0.000 0.536 101 K N 0.009 120.411 120.400 0.003 0.000 2.156 101 K HA 0.604 4.937 4.320 0.022 0.000 0.254 101 K C 0.129 176.730 176.600 0.002 0.000 0.950 101 K CA -0.795 55.494 56.287 0.005 0.000 0.849 101 K CB 2.491 34.995 32.500 0.008 0.000 1.100 101 K HN -0.003 nan 8.250 nan 0.000 0.434 102 V N 2.863 122.777 119.914 0.001 0.000 2.530 102 V HA 0.118 4.251 4.120 0.022 0.000 0.282 102 V C 0.025 176.117 176.094 -0.004 0.000 1.048 102 V CA -0.144 62.154 62.300 -0.005 0.000 0.997 102 V CB 1.171 32.990 31.823 -0.006 0.000 0.987 102 V HN 0.707 nan 8.190 nan 0.000 0.477 103 Q N 4.397 124.189 119.800 -0.014 0.000 2.356 103 Q HA 0.546 4.899 4.340 0.022 0.000 0.270 103 Q C -0.826 175.139 176.000 -0.058 0.000 1.058 103 Q CA -0.868 54.926 55.803 -0.016 0.000 0.802 103 Q CB 1.870 30.604 28.738 -0.006 0.000 1.303 103 Q HN 0.688 nan 8.270 nan 0.000 0.444 104 R N 2.807 123.255 120.500 -0.086 0.000 2.312 104 R HA 0.494 4.847 4.340 0.022 0.000 0.311 104 R C -0.801 175.294 176.300 -0.342 0.000 1.004 104 R CA -0.337 55.604 56.100 -0.265 0.000 0.902 104 R CB 1.000 31.081 30.300 -0.364 0.000 1.073 104 R HN 0.511 nan 8.270 nan 0.000 0.457 105 L N 4.246 125.246 121.223 -0.372 0.000 2.296 105 L HA 0.448 4.801 4.340 0.022 0.000 0.286 105 L C -0.951 175.723 176.870 -0.327 0.000 1.023 105 L CA -0.797 53.909 54.840 -0.223 0.000 0.812 105 L CB 0.867 42.866 42.059 -0.100 0.000 1.223 105 L HN 0.511 nan 8.230 nan 0.000 0.421 106 Y N 1.124 121.435 120.300 0.018 0.000 2.377 106 Y HA 0.708 5.270 4.550 0.022 0.000 0.339 106 Y C 0.729 176.641 175.900 0.021 0.000 1.011 106 Y CA -0.575 57.537 58.100 0.021 0.000 1.093 106 Y CB 2.156 40.630 38.460 0.023 0.000 1.201 106 Y HN 0.578 nan 8.280 nan 0.000 0.455 107 G N 1.964 110.871 108.800 0.179 0.000 2.714 107 G HA2 0.674 4.647 3.960 0.022 0.000 0.292 107 G HA3 0.674 4.647 3.960 0.022 0.000 0.292 107 G C -1.661 173.304 174.900 0.109 0.000 1.308 107 G CA -1.122 44.045 45.100 0.112 0.000 0.964 107 G HN 0.528 nan 8.290 nan 0.000 0.484 108 L N 0.923 122.193 121.223 0.079 0.000 2.292 108 L HA 0.576 4.929 4.340 0.022 0.000 0.284 108 L C 0.937 177.848 176.870 0.068 0.000 1.065 108 L CA -0.698 54.185 54.840 0.072 0.000 0.806 108 L CB 1.370 43.465 42.059 0.059 0.000 1.175 108 L HN 0.639 nan 8.230 nan 0.000 0.431 109 A N 2.396 125.259 122.820 0.071 0.000 2.246 109 A HA 0.387 4.721 4.320 0.022 0.000 0.291 109 A C 1.247 178.870 177.584 0.064 0.000 1.103 109 A CA -0.244 51.832 52.037 0.064 0.000 0.844 109 A CB 0.459 19.499 19.000 0.067 0.000 1.136 109 A HN 0.819 nan 8.150 nan 0.000 0.500 110 T N 0.006 114.594 114.554 0.057 0.000 2.665 110 T HA -0.174 4.189 4.350 0.022 0.000 0.268 110 T C 1.812 176.562 174.700 0.083 0.000 1.035 110 T CA 1.788 63.925 62.100 0.062 0.000 1.151 110 T CB -0.411 68.480 68.868 0.038 0.000 0.862 110 T HN 0.524 nan 8.240 nan 0.000 0.438 111 V N 1.169 121.123 119.914 0.066 0.000 2.490 111 V HA -0.106 4.027 4.120 0.022 0.000 0.250 111 V C 2.544 178.712 176.094 0.123 0.000 1.061 111 V CA 1.849 64.198 62.300 0.082 0.000 1.064 111 V CB -0.897 30.955 31.823 0.049 0.000 0.670 111 V HN 0.538 nan 8.190 nan 0.000 0.461 112 A N -0.546 122.330 122.820 0.093 0.000 1.897 112 A HA -0.147 4.186 4.320 0.022 0.000 0.215 112 A C 2.206 179.837 177.584 0.077 0.000 1.181 112 A CA 1.611 53.694 52.037 0.076 0.000 0.620 112 A CB -0.436 18.601 19.000 0.062 0.000 0.821 112 A HN 0.574 nan 8.150 nan 0.000 0.443 113 K N -1.575 118.878 120.400 0.089 0.000 2.063 113 K HA -0.187 4.146 4.320 0.022 0.000 0.208 113 K C 1.892 178.546 176.600 0.090 0.000 1.048 113 K CA 1.741 58.077 56.287 0.080 0.000 0.928 113 K CB -0.377 32.176 32.500 0.088 0.000 0.713 113 K HN 0.573 nan 8.250 nan 0.000 0.442 114 Y N 1.352 121.656 120.300 0.007 0.000 2.333 114 Y HA -0.102 4.461 4.550 0.022 0.000 0.290 114 Y C 1.528 177.424 175.900 -0.008 0.000 1.144 114 Y CA 1.105 59.203 58.100 -0.003 0.000 1.228 114 Y CB 0.057 38.504 38.460 -0.022 0.000 0.985 114 Y HN -0.042 nan 8.280 nan 0.000 0.542 115 L N -0.443 120.788 121.223 0.013 0.000 2.558 115 L HA 0.051 4.404 4.340 0.022 0.000 0.225 115 L C 0.329 177.162 176.870 -0.063 0.000 1.128 115 L CA -0.286 54.529 54.840 -0.043 0.000 0.868 115 L CB -0.097 41.974 42.059 0.021 0.000 1.006 115 L HN -0.156 nan 8.230 nan 0.000 0.454 116 V N 1.447 121.328 119.914 -0.054 0.000 2.585 116 V HA -0.036 4.097 4.120 0.022 0.000 0.296 116 V C 0.730 176.784 176.094 -0.068 0.000 1.035 116 V CA -0.238 62.037 62.300 -0.041 0.000 1.084 116 V CB 0.593 32.405 31.823 -0.018 0.000 0.953 116 V HN 0.244 nan 8.190 nan 0.000 0.483 117 K N 4.076 124.447 120.400 -0.047 0.000 2.485 117 K HA 0.040 4.374 4.320 0.022 0.000 0.277 117 K C 0.457 177.031 176.600 -0.043 0.000 0.990 117 K CA -0.073 56.185 56.287 -0.047 0.000 0.994 117 K CB 0.246 32.730 32.500 -0.027 0.000 0.906 117 K HN 0.872 nan 8.250 nan 0.000 0.488 118 N N 1.168 119.841 118.700 -0.045 0.000 2.374 118 N HA -0.016 4.737 4.740 0.022 0.000 0.284 118 N C 0.328 175.829 175.510 -0.015 0.000 1.280 118 N CA -0.205 52.827 53.050 -0.030 0.000 0.963 118 N CB 0.242 38.711 38.487 -0.029 0.000 1.141 118 N HN 0.378 nan 8.380 nan 0.000 0.565 119 E N -0.984 119.211 120.200 -0.008 0.000 2.171 119 E HA -0.152 4.211 4.350 0.022 0.000 0.197 119 E C 0.211 176.810 176.600 -0.002 0.000 0.997 119 E CA 1.493 57.891 56.400 -0.003 0.000 0.810 119 E CB -0.227 29.473 29.700 -0.000 0.000 0.738 119 E HN 0.541 nan 8.360 nan 0.000 0.467 120 D N -1.113 119.286 120.400 -0.001 0.000 2.339 120 D HA 0.120 4.773 4.640 0.022 0.000 0.217 120 D C 0.756 177.057 176.300 0.001 0.000 1.050 120 D CA 0.736 54.737 54.000 0.002 0.000 0.856 120 D CB 0.633 41.437 40.800 0.007 0.000 0.922 120 D HN 0.278 nan 8.370 nan 0.000 0.518 121 G N 0.930 109.727 108.800 -0.005 0.000 2.160 121 G HA2 -0.263 3.711 3.960 0.022 0.000 0.244 121 G HA3 -0.263 3.711 3.960 0.022 0.000 0.244 121 G C 0.270 175.165 174.900 -0.008 0.000 1.022 121 G CA 0.100 45.196 45.100 -0.007 0.000 0.741 121 G HN 0.263 nan 8.290 nan 0.000 0.508 122 V N 0.019 119.927 119.914 -0.011 0.000 2.539 122 V HA 0.882 5.015 4.120 0.022 0.000 0.292 122 V C 0.522 176.595 176.094 -0.036 0.000 1.045 122 V CA 0.327 62.622 62.300 -0.009 0.000 0.945 122 V CB 1.762 33.590 31.823 0.007 0.000 0.993 122 V HN 0.981 nan 8.190 nan 0.000 0.464 123 S N 2.832 118.512 115.700 -0.035 0.000 2.565 123 S HA 0.387 4.870 4.470 0.022 0.000 0.274 123 S C 0.302 174.875 174.600 -0.044 0.000 1.144 123 S CA -0.638 57.517 58.200 -0.074 0.000 0.849 123 S CB 1.285 64.438 63.200 -0.078 0.000 1.103 123 S HN 0.393 nan 8.310 nan 0.000 0.455 124 I N 3.215 123.747 120.570 -0.063 0.000 2.567 124 I HA -0.083 4.100 4.170 0.022 0.000 0.257 124 I C 2.642 178.746 176.117 -0.021 0.000 1.184 124 I CA 1.868 63.155 61.300 -0.022 0.000 1.451 124 I CB -1.901 36.107 38.000 0.013 0.000 1.089 124 I HN 0.832 nan 8.210 nan 0.000 0.441 125 S N 1.641 117.327 115.700 -0.022 0.000 2.420 125 S HA -0.185 4.299 4.470 0.022 0.000 0.237 125 S C 2.218 176.814 174.600 -0.006 0.000 1.023 125 S CA 1.060 59.254 58.200 -0.010 0.000 0.991 125 S CB -0.561 62.632 63.200 -0.012 0.000 0.792 125 S HN 0.432 nan 8.310 nan 0.000 0.488 126 A N 1.713 124.526 122.820 -0.011 0.000 1.972 126 A HA 0.161 4.495 4.320 0.022 0.000 0.219 126 A C 2.275 179.851 177.584 -0.012 0.000 1.169 126 A CA 1.286 53.318 52.037 -0.009 0.000 0.635 126 A CB -0.696 18.298 19.000 -0.010 0.000 0.810 126 A HN 0.581 nan 8.150 nan 0.000 0.446 127 L N -0.515 120.692 121.223 -0.026 0.000 2.156 127 L HA -0.136 4.217 4.340 0.022 0.000 0.208 127 L C 2.309 179.180 176.870 0.002 0.000 1.095 127 L CA 0.845 55.661 54.840 -0.040 0.000 0.770 127 L CB -0.585 41.409 42.059 -0.108 0.000 0.914 127 L HN 0.467 nan 8.230 nan 0.000 0.439 128 N N 0.443 119.147 118.700 0.007 0.000 2.084 128 N HA -0.168 4.585 4.740 0.022 0.000 0.190 128 N C 1.948 177.484 175.510 0.043 0.000 1.030 128 N CA 1.295 54.360 53.050 0.024 0.000 0.849 128 N CB -0.166 38.330 38.487 0.015 0.000 1.012 128 N HN 0.314 nan 8.380 nan 0.000 0.423 129 L N 0.771 122.017 121.223 0.038 0.000 2.131 129 L HA -0.110 4.243 4.340 0.022 0.000 0.210 129 L C 2.599 179.522 176.870 0.090 0.000 1.092 129 L CA 0.790 55.663 54.840 0.055 0.000 0.759 129 L CB -0.263 41.820 42.059 0.040 0.000 0.903 129 L HN 0.259 nan 8.230 nan 0.000 0.435 130 M N 0.223 119.873 119.600 0.083 0.000 2.115 130 M HA -0.166 4.327 4.480 0.022 0.000 0.261 130 M C 1.881 178.292 176.300 0.186 0.000 1.079 130 M CA 1.886 57.268 55.300 0.137 0.000 1.143 130 M CB -0.178 32.467 32.600 0.075 0.000 1.332 130 M HN 0.212 nan 8.290 nan 0.000 0.421 131 N N -0.173 118.613 118.700 0.143 0.000 2.137 131 N HA -0.216 4.537 4.740 0.022 0.000 0.190 131 N C 0.706 176.331 175.510 0.193 0.000 1.017 131 N CA 1.301 54.456 53.050 0.175 0.000 0.859 131 N CB -0.031 38.544 38.487 0.147 0.000 1.002 131 N HN 0.398 nan 8.380 nan 0.000 0.428 132 Q N 0.489 120.377 119.800 0.148 0.000 2.201 132 Q HA 0.165 4.518 4.340 0.022 0.000 0.217 132 Q C -1.109 174.971 176.000 0.133 0.000 0.860 132 Q CA -0.019 55.867 55.803 0.137 0.000 0.984 132 Q CB 0.420 29.211 28.738 0.089 0.000 1.095 132 Q HN 0.285 nan 8.270 nan 0.000 0.477 133 D N 0.072 120.566 120.400 0.157 0.000 2.345 133 D HA -0.013 4.640 4.640 0.022 0.000 0.247 133 D C 1.065 177.427 176.300 0.103 0.000 1.108 133 D CA -0.069 54.023 54.000 0.153 0.000 0.894 133 D CB 0.925 41.880 40.800 0.258 0.000 1.203 133 D HN 0.110 nan 8.370 nan 0.000 0.430 134 K N 1.701 122.152 120.400 0.085 0.000 2.173 134 K HA -0.198 4.135 4.320 0.022 0.000 0.207 134 K C 1.475 178.086 176.600 0.018 0.000 1.046 134 K CA 1.195 57.525 56.287 0.073 0.000 0.929 134 K CB -0.381 32.163 32.500 0.073 0.000 0.720 134 K HN 0.268 nan 8.250 nan 0.000 0.453 135 V N 2.052 121.896 119.914 -0.116 0.000 2.295 135 V HA -0.209 3.924 4.120 0.022 0.000 0.246 135 V C 2.389 178.325 176.094 -0.262 0.000 1.049 135 V CA 1.629 63.721 62.300 -0.346 0.000 1.024 135 V CB -0.389 30.817 31.823 -1.028 0.000 0.648 135 V HN 0.317 nan 8.190 nan 0.000 0.447 136 L N -1.227 119.863 121.223 -0.221 0.000 2.179 136 L HA -0.100 4.253 4.340 0.022 0.000 0.208 136 L C 2.531 179.412 176.870 0.019 0.000 1.096 136 L CA 0.814 55.592 54.840 -0.104 0.000 0.779 136 L CB -0.462 41.534 42.059 -0.104 0.000 0.922 136 L HN 0.290 nan 8.230 nan 0.000 0.443 137 M N -0.350 119.297 119.600 0.078 0.000 2.279 137 M HA -0.206 4.287 4.480 0.022 0.000 0.264 137 M C 2.088 178.383 176.300 -0.009 0.000 1.062 137 M CA 1.386 56.787 55.300 0.169 0.000 1.099 137 M CB -0.881 31.839 32.600 0.199 0.000 1.394 137 M HN 0.162 nan 8.290 nan 0.000 0.426 138 E N 0.407 120.615 120.200 0.013 0.000 2.153 138 E HA -0.103 4.260 4.350 0.022 0.000 0.194 138 E C 1.907 178.472 176.600 -0.059 0.000 0.988 138 E CA 1.499 57.925 56.400 0.044 0.000 0.811 138 E CB -0.035 29.645 29.700 -0.035 0.000 0.746 138 E HN 0.353 nan 8.360 nan 0.000 0.466 139 S N -0.357 115.245 115.700 -0.164 0.000 2.400 139 S HA -0.182 4.301 4.470 0.022 0.000 0.232 139 S C 1.443 175.887 174.600 -0.259 0.000 1.025 139 S CA 1.330 59.396 58.200 -0.223 0.000 0.993 139 S CB -0.548 62.481 63.200 -0.284 0.000 0.808 139 S HN 0.486 nan 8.310 nan 0.000 0.478 140 W N 0.473 121.642 121.300 -0.218 0.000 2.374 140 W HA -0.098 4.576 4.660 0.024 0.000 0.288 140 W C 1.616 177.952 176.519 -0.305 0.000 1.218 140 W CA 0.282 57.439 57.345 -0.313 0.000 1.245 140 W CB -0.592 28.605 29.460 -0.439 0.000 1.126 140 W HN 0.379 nan 8.180 nan 0.000 0.545 141 Y N -1.498 118.897 120.300 0.158 0.000 2.571 141 Y HA -0.110 4.453 4.550 0.021 0.000 0.294 141 Y C 1.489 177.228 175.900 -0.268 0.000 1.141 141 Y CA 0.770 58.834 58.100 -0.060 0.000 1.308 141 Y CB -0.569 37.803 38.460 -0.148 0.000 1.002 141 Y HN 0.102 nan 8.280 nan 0.000 0.551 142 H N -1.573 117.526 119.070 0.049 0.000 2.652 142 H HA 0.116 4.686 4.556 0.022 0.000 0.274 142 H C 1.871 177.195 175.328 -0.006 0.000 1.021 142 H CA -0.074 55.974 56.048 -0.000 0.000 1.187 142 H CB 0.198 29.923 29.762 -0.063 0.000 1.505 142 H HN 0.258 nan 8.280 nan 0.000 0.530 143 L N 0.784 122.061 121.223 0.089 0.000 2.012 143 L HA -0.244 4.109 4.340 0.022 0.000 0.210 143 L C 2.454 179.355 176.870 0.052 0.000 1.073 143 L CA 1.651 56.533 54.840 0.070 0.000 0.748 143 L CB -0.189 41.947 42.059 0.129 0.000 0.891 143 L HN 0.268 nan 8.230 nan 0.000 0.431 144 K N -0.152 120.274 120.400 0.043 0.000 2.020 144 K HA -0.264 4.069 4.320 0.022 0.000 0.212 144 K C 1.638 178.249 176.600 0.020 0.000 1.050 144 K CA 2.243 58.544 56.287 0.023 0.000 0.929 144 K CB -0.142 32.364 32.500 0.010 0.000 0.714 144 K HN 0.318 nan 8.250 nan 0.000 0.443 145 D N 0.202 120.615 120.400 0.022 0.000 2.144 145 D HA -0.134 4.519 4.640 0.022 0.000 0.199 145 D C 1.767 178.086 176.300 0.032 0.000 0.984 145 D CA 1.374 55.390 54.000 0.027 0.000 0.834 145 D CB -0.249 40.579 40.800 0.046 0.000 0.955 145 D HN 0.399 nan 8.370 nan 0.000 0.465 146 A N 0.380 123.224 122.820 0.040 0.000 1.933 146 A HA -0.127 4.207 4.320 0.022 0.000 0.218 146 A C 2.491 180.086 177.584 0.017 0.000 1.175 146 A CA 1.086 53.139 52.037 0.026 0.000 0.628 146 A CB -0.616 18.396 19.000 0.020 0.000 0.814 146 A HN 0.156 nan 8.150 nan 0.000 0.444 147 V N -0.019 119.906 119.914 0.018 0.000 2.358 147 V HA -0.207 3.926 4.120 0.022 0.000 0.246 147 V C 2.518 178.619 176.094 0.010 0.000 1.047 147 V CA 1.891 64.199 62.300 0.013 0.000 1.035 147 V CB -0.605 31.226 31.823 0.015 0.000 0.658 147 V HN 0.569 nan 8.190 nan 0.000 0.452 148 L N -0.429 120.800 121.223 0.011 0.000 2.095 148 L HA -0.042 4.312 4.340 0.022 0.000 0.204 148 L C 1.859 178.734 176.870 0.008 0.000 1.080 148 L CA 1.267 56.111 54.840 0.008 0.000 0.759 148 L CB -0.470 41.592 42.059 0.006 0.000 0.914 148 L HN 0.333 nan 8.230 nan 0.000 0.439 149 D N -0.528 119.878 120.400 0.011 0.000 2.389 149 D HA 0.219 4.872 4.640 0.022 0.000 0.206 149 D C 1.013 177.320 176.300 0.011 0.000 1.055 149 D CA 0.885 54.892 54.000 0.011 0.000 0.856 149 D CB 0.812 41.620 40.800 0.013 0.000 0.957 149 D HN 0.268 nan 8.370 nan 0.000 0.509 150 G N 0.074 108.880 108.800 0.011 0.000 2.746 150 G HA2 0.338 4.311 3.960 0.022 0.000 0.685 150 G HA3 0.338 4.311 3.960 0.022 0.000 0.685 150 G C 0.330 175.237 174.900 0.012 0.000 1.350 150 G CA -0.428 44.678 45.100 0.010 0.000 0.837 150 G HN 0.848 nan 8.290 nan 0.000 0.564 151 G N -1.124 107.682 108.800 0.011 0.000 2.549 151 G HA2 0.404 4.377 3.960 0.022 0.000 0.404 151 G HA3 0.404 4.377 3.960 0.022 0.000 0.404 151 G C -0.230 174.676 174.900 0.009 0.000 1.292 151 G CA 0.144 45.251 45.100 0.013 0.000 0.935 151 G HN 2.423 nan 8.290 nan 0.000 0.512 152 I N 0.586 121.163 120.570 0.012 0.000 2.465 152 I HA 0.604 4.788 4.170 0.022 0.000 0.291 152 I C -1.594 174.526 176.117 0.006 0.000 1.014 152 I CA -2.689 58.615 61.300 0.007 0.000 1.093 152 I CB 2.405 40.415 38.000 0.017 0.000 1.267 152 I HN 0.354 nan 8.210 nan 0.000 0.431 153 P HA -0.246 nan 4.420 nan 0.000 0.217 153 P C 1.300 178.558 177.300 -0.071 0.000 1.162 153 P CA 1.791 64.868 63.100 -0.038 0.000 0.901 153 P CB -0.028 31.601 31.700 -0.119 0.000 0.793 154 F N 0.580 120.460 119.950 -0.116 0.000 2.069 154 F HA -0.242 4.298 4.527 0.022 0.000 0.298 154 F C 1.946 177.726 175.800 -0.033 0.000 1.113 154 F CA 1.858 59.845 58.000 -0.023 0.000 1.214 154 F CB -0.993 38.044 39.000 0.061 0.000 0.978 154 F HN -0.102 nan 8.300 nan 0.000 0.474 155 N N 0.091 118.924 118.700 0.222 0.000 2.137 155 N HA -0.224 4.530 4.740 0.022 0.000 0.190 155 N C 1.685 177.141 175.510 -0.089 0.000 1.017 155 N CA 1.453 54.576 53.050 0.122 0.000 0.859 155 N CB -0.249 38.312 38.487 0.123 0.000 1.002 155 N HN 0.394 nan 8.380 nan 0.000 0.428 156 K N 0.872 121.168 120.400 -0.173 0.000 2.097 156 K HA -0.031 4.302 4.320 0.022 0.000 0.205 156 K C 2.245 178.491 176.600 -0.591 0.000 1.050 156 K CA 1.058 57.184 56.287 -0.268 0.000 0.938 156 K CB -0.076 32.322 32.500 -0.169 0.000 0.718 156 K HN 0.151 nan 8.250 nan 0.000 0.442 157 A N 0.374 122.627 122.820 -0.946 0.000 1.898 157 A HA -0.131 4.202 4.320 0.022 0.000 0.216 157 A C 1.462 178.406 177.584 -1.067 0.000 1.181 157 A CA 1.254 52.524 52.037 -1.278 0.000 0.620 157 A CB -0.421 17.799 19.000 -1.299 0.000 0.819 157 A HN 0.332 nan 8.150 nan 0.000 0.442 158 Y N -1.674 118.277 120.300 -0.583 0.000 2.444 158 Y HA 0.383 4.947 4.550 0.022 0.000 0.249 158 Y C 1.759 177.561 175.900 -0.163 0.000 1.134 158 Y CA 0.164 58.022 58.100 -0.403 0.000 1.261 158 Y CB 0.356 38.442 38.460 -0.624 0.000 1.143 158 Y HN 0.420 nan 8.280 nan 0.000 0.523 159 G N 1.455 110.226 108.800 -0.049 0.000 2.153 159 G HA2 -0.305 3.668 3.960 0.022 0.000 0.252 159 G HA3 -0.305 3.668 3.960 0.022 0.000 0.252 159 G C 0.047 175.000 174.900 0.089 0.000 0.994 159 G CA 0.775 45.883 45.100 0.013 0.000 0.698 159 G HN 0.418 nan 8.290 nan 0.000 0.521 160 M N -2.465 117.230 119.600 0.158 0.000 2.833 160 M HA 0.669 5.162 4.480 0.022 0.000 0.270 160 M C 0.069 176.557 176.300 0.314 0.000 1.209 160 M CA -0.441 54.984 55.300 0.208 0.000 0.826 160 M CB 0.740 33.474 32.600 0.223 0.000 1.657 160 M HN 0.576 nan 8.290 nan 0.000 0.492 161 T N -0.495 114.213 114.554 0.256 0.000 2.860 161 T HA 0.577 4.940 4.350 0.022 0.000 0.299 161 T C 1.159 176.006 174.700 0.244 0.000 1.045 161 T CA -0.088 62.149 62.100 0.229 0.000 1.071 161 T CB 1.097 70.040 68.868 0.124 0.000 0.985 161 T HN 0.872 nan 8.240 nan 0.000 0.537 162 A N 1.084 123.830 122.820 -0.123 0.000 1.851 162 A HA -0.010 4.323 4.320 0.022 0.000 0.216 162 A C 1.840 179.470 177.584 0.077 0.000 1.195 162 A CA 1.236 52.947 52.037 -0.543 0.000 0.622 162 A CB -1.245 17.284 19.000 -0.785 0.000 0.831 162 A HN 0.786 nan 8.150 nan 0.000 0.444 163 F N 0.078 119.905 119.950 -0.205 0.000 2.641 163 F HA -0.011 4.529 4.527 0.022 0.000 0.298 163 F C 2.180 177.966 175.800 -0.023 0.000 1.146 163 F CA 1.314 59.182 58.000 -0.220 0.000 1.464 163 F CB -0.129 38.751 39.000 -0.200 0.000 1.101 163 F HN 0.450 nan 8.300 nan 0.000 0.585 164 E N -2.011 118.308 120.200 0.199 0.000 2.276 164 E HA -0.157 4.206 4.350 0.022 0.000 0.193 164 E C 1.838 178.536 176.600 0.163 0.000 0.983 164 E CA 0.160 56.655 56.400 0.159 0.000 0.861 164 E CB -0.115 29.687 29.700 0.170 0.000 0.817 164 E HN 0.441 nan 8.360 nan 0.000 0.485 165 Y N 0.276 120.667 120.300 0.151 0.000 2.263 165 Y HA -0.157 4.407 4.550 0.023 0.000 0.292 165 Y C 1.758 177.692 175.900 0.056 0.000 1.130 165 Y CA 1.846 60.010 58.100 0.106 0.000 1.179 165 Y CB -0.131 38.428 38.460 0.166 0.000 0.998 165 Y HN 0.153 nan 8.280 nan 0.000 0.532 166 H N -0.936 118.098 119.070 -0.060 0.000 2.426 166 H HA -0.116 4.453 4.556 0.022 0.000 0.298 166 H C 2.300 177.498 175.328 -0.216 0.000 1.107 166 H CA 1.527 57.483 56.048 -0.153 0.000 1.298 166 H CB -0.754 28.819 29.762 -0.315 0.000 1.377 166 H HN 0.434 nan 8.280 nan 0.000 0.519 167 G N -0.905 107.845 108.800 -0.084 0.000 2.848 167 G HA2 -0.121 3.853 3.960 0.022 0.000 0.208 167 G HA3 -0.121 3.853 3.960 0.022 0.000 0.208 167 G C 1.327 176.135 174.900 -0.154 0.000 1.152 167 G CA 1.032 46.067 45.100 -0.108 0.000 0.789 167 G HN 0.554 nan 8.290 nan 0.000 0.531 168 T N -4.027 110.365 114.554 -0.272 0.000 3.044 168 T HA 0.214 4.577 4.350 0.022 0.000 0.260 168 T C -0.019 174.463 174.700 -0.363 0.000 1.019 168 T CA -0.080 61.836 62.100 -0.308 0.000 0.921 168 T CB 0.680 69.331 68.868 -0.361 0.000 1.053 168 T HN -0.026 nan 8.240 nan 0.000 0.533 169 D N 1.822 122.010 120.400 -0.354 0.000 2.364 169 D HA 0.293 4.946 4.640 0.022 0.000 0.251 169 D C -1.985 174.268 176.300 -0.078 0.000 1.282 169 D CA -1.988 51.883 54.000 -0.215 0.000 0.927 169 D CB 2.263 42.909 40.800 -0.258 0.000 1.267 169 D HN -0.035 nan 8.370 nan 0.000 0.531 170 P HA -0.166 nan 4.420 nan 0.000 0.216 170 P C 1.511 178.809 177.300 -0.004 0.000 1.150 170 P CA 0.544 63.623 63.100 -0.034 0.000 0.837 170 P CB 0.723 32.404 31.700 -0.031 0.000 0.786 171 R N -0.864 119.654 120.500 0.030 0.000 2.070 171 R HA -0.158 4.195 4.340 0.022 0.000 0.233 171 R C 2.353 178.712 176.300 0.097 0.000 1.137 171 R CA 1.411 57.547 56.100 0.060 0.000 0.945 171 R CB -0.940 29.408 30.300 0.079 0.000 0.845 171 R HN 0.036 nan 8.270 nan 0.000 0.430 172 F N 2.259 122.199 119.950 -0.016 0.000 2.134 172 F HA -0.195 4.346 4.527 0.022 0.000 0.299 172 F C 2.027 177.813 175.800 -0.024 0.000 1.097 172 F CA 1.995 59.985 58.000 -0.017 0.000 1.264 172 F CB -0.817 38.169 39.000 -0.023 0.000 1.001 172 F HN 0.135 nan 8.300 nan 0.000 0.479 173 N N 0.419 118.992 118.700 -0.213 0.000 2.094 173 N HA -0.229 4.525 4.740 0.022 0.000 0.191 173 N C 1.708 177.144 175.510 -0.124 0.000 1.023 173 N CA 1.886 54.802 53.050 -0.223 0.000 0.857 173 N CB -0.126 38.309 38.487 -0.087 0.000 1.013 173 N HN 0.138 nan 8.380 nan 0.000 0.426 174 K N 0.010 120.361 120.400 -0.082 0.000 2.057 174 K HA 0.008 4.341 4.320 0.022 0.000 0.206 174 K C 2.109 178.673 176.600 -0.061 0.000 1.050 174 K CA 0.728 56.987 56.287 -0.047 0.000 0.935 174 K CB -0.840 31.647 32.500 -0.022 0.000 0.715 174 K HN 0.126 nan 8.250 nan 0.000 0.439 175 V N 1.431 121.298 119.914 -0.078 0.000 2.295 175 V HA -0.236 3.897 4.120 0.022 0.000 0.246 175 V C 2.186 178.215 176.094 -0.108 0.000 1.049 175 V CA 1.682 63.948 62.300 -0.057 0.000 1.024 175 V CB -0.558 31.278 31.823 0.021 0.000 0.648 175 V HN 0.105 nan 8.190 nan 0.000 0.447 176 F N 1.782 121.461 119.950 -0.451 0.000 2.069 176 F HA -0.193 4.347 4.527 0.022 0.000 0.298 176 F C 2.400 178.109 175.800 -0.153 0.000 1.113 176 F CA 2.022 59.782 58.000 -0.400 0.000 1.214 176 F CB -0.496 38.105 39.000 -0.665 0.000 0.978 176 F HN 0.189 nan 8.300 nan 0.000 0.474 177 N N 0.743 119.390 118.700 -0.088 0.000 2.069 177 N HA -0.233 4.520 4.740 0.022 0.000 0.191 177 N C 1.933 177.371 175.510 -0.120 0.000 1.031 177 N CA 1.600 54.588 53.050 -0.104 0.000 0.852 177 N CB -0.589 37.894 38.487 -0.007 0.000 1.018 177 N HN 0.362 nan 8.380 nan 0.000 0.423 178 K N 0.428 120.777 120.400 -0.085 0.000 2.057 178 K HA -0.067 4.267 4.320 0.022 0.000 0.207 178 K C 2.042 178.605 176.600 -0.061 0.000 1.049 178 K CA 1.426 57.682 56.287 -0.052 0.000 0.931 178 K CB -0.376 32.105 32.500 -0.031 0.000 0.714 178 K HN 0.174 nan 8.250 nan 0.000 0.440 179 G N 0.850 109.585 108.800 -0.109 0.000 2.421 179 G HA2 -0.227 3.747 3.960 0.022 0.000 0.216 179 G HA3 -0.227 3.747 3.960 0.022 0.000 0.216 179 G C 1.389 176.238 174.900 -0.085 0.000 1.171 179 G CA 0.767 45.808 45.100 -0.098 0.000 0.775 179 G HN 0.159 nan 8.290 nan 0.000 0.543 180 M N 1.100 120.573 119.600 -0.212 0.000 2.229 180 M HA 0.030 4.523 4.480 0.022 0.000 0.264 180 M C 2.714 179.044 176.300 0.051 0.000 1.063 180 M CA 1.206 56.438 55.300 -0.115 0.000 1.114 180 M CB -1.080 31.322 32.600 -0.330 0.000 1.387 180 M HN 0.356 nan 8.290 nan 0.000 0.420 181 S N 0.648 116.350 115.700 0.004 0.000 2.345 181 S HA -0.159 4.324 4.470 0.022 0.000 0.220 181 S C 1.480 176.131 174.600 0.086 0.000 1.031 181 S CA 1.749 59.977 58.200 0.047 0.000 0.996 181 S CB -0.128 63.083 63.200 0.019 0.000 0.882 181 S HN 0.360 nan 8.310 nan 0.000 0.445 182 D N -0.032 120.414 120.400 0.077 0.000 2.117 182 D HA -0.090 4.563 4.640 0.022 0.000 0.197 182 D C 1.787 178.201 176.300 0.191 0.000 0.987 182 D CA 1.350 55.407 54.000 0.096 0.000 0.829 182 D CB -0.550 40.284 40.800 0.056 0.000 0.961 182 D HN 0.678 nan 8.370 nan 0.000 0.460 183 H N -0.425 118.707 119.070 0.104 0.000 2.321 183 H HA -0.107 4.462 4.556 0.022 0.000 0.300 183 H C 2.136 177.678 175.328 0.357 0.000 1.087 183 H CA 1.342 57.510 56.048 0.200 0.000 1.319 183 H CB 0.214 30.056 29.762 0.133 0.000 1.379 183 H HN 0.025 nan 8.280 nan 0.000 0.501 184 S N -0.685 115.203 115.700 0.313 0.000 2.348 184 S HA -0.160 4.323 4.470 0.022 0.000 0.221 184 S C 2.165 176.800 174.600 0.059 0.000 1.033 184 S CA 1.883 60.164 58.200 0.136 0.000 1.010 184 S CB -0.474 62.797 63.200 0.118 0.000 0.891 184 S HN 0.532 nan 8.310 nan 0.000 0.442 185 T N 3.144 117.752 114.554 0.091 0.000 2.635 185 T HA -0.092 4.272 4.350 0.022 0.000 0.267 185 T C 1.780 176.539 174.700 0.099 0.000 1.040 185 T CA 1.626 63.766 62.100 0.067 0.000 1.156 185 T CB -0.396 68.511 68.868 0.065 0.000 0.863 185 T HN 0.306 nan 8.240 nan 0.000 0.430 186 I N 1.536 122.207 120.570 0.167 0.000 2.208 186 I HA -0.142 4.041 4.170 0.022 0.000 0.245 186 I C 2.606 178.900 176.117 0.295 0.000 1.097 186 I CA 1.593 63.040 61.300 0.245 0.000 1.363 186 I CB -1.887 36.293 38.000 0.299 0.000 1.051 186 I HN 0.287 nan 8.210 nan 0.000 0.413 187 T N 0.731 115.436 114.554 0.252 0.000 2.812 187 T HA -0.097 4.267 4.350 0.022 0.000 0.264 187 T C 1.992 176.710 174.700 0.029 0.000 1.042 187 T CA 1.003 63.211 62.100 0.181 0.000 1.140 187 T CB -0.067 68.857 68.868 0.093 0.000 0.870 187 T HN 0.079 nan 8.240 nan 0.000 0.445 188 M N 1.355 120.941 119.600 -0.024 0.000 2.080 188 M HA -0.040 4.453 4.480 0.022 0.000 0.260 188 M C 2.234 178.519 176.300 -0.024 0.000 1.068 188 M CA 1.527 56.796 55.300 -0.051 0.000 1.109 188 M CB -1.016 31.535 32.600 -0.082 0.000 1.342 188 M HN 0.193 nan 8.290 nan 0.000 0.405 189 K N -0.048 120.352 120.400 0.001 0.000 2.063 189 K HA -0.241 4.092 4.320 0.022 0.000 0.208 189 K C 2.051 178.635 176.600 -0.027 0.000 1.048 189 K CA 1.660 57.946 56.287 -0.001 0.000 0.928 189 K CB 0.024 32.542 32.500 0.030 0.000 0.713 189 K HN -0.050 nan 8.250 nan 0.000 0.442 190 K N 0.973 121.336 120.400 -0.062 0.000 2.103 190 K HA 0.023 4.356 4.320 0.022 0.000 0.204 190 K C 1.811 178.341 176.600 -0.118 0.000 1.052 190 K CA 1.059 57.224 56.287 -0.202 0.000 0.945 190 K CB -0.089 32.111 32.500 -0.500 0.000 0.722 190 K HN 0.201 nan 8.250 nan 0.000 0.443 191 I N 0.239 120.783 120.570 -0.043 0.000 2.142 191 I HA -0.268 3.915 4.170 0.022 0.000 0.240 191 I C 1.795 177.986 176.117 0.124 0.000 1.078 191 I CA 1.101 62.424 61.300 0.037 0.000 1.343 191 I CB -0.214 37.830 38.000 0.072 0.000 1.046 191 I HN 0.088 nan 8.210 nan 0.000 0.405 192 L N 0.281 121.566 121.223 0.103 0.000 2.447 192 L HA -0.193 4.160 4.340 0.022 0.000 0.225 192 L C 2.147 179.075 176.870 0.097 0.000 1.148 192 L CA 1.090 56.017 54.840 0.144 0.000 0.808 192 L CB -0.471 41.618 42.059 0.050 0.000 0.928 192 L HN 0.337 nan 8.230 nan 0.000 0.448 193 E N -0.872 119.349 120.200 0.034 0.000 2.216 193 E HA -0.098 4.265 4.350 0.022 0.000 0.192 193 E C 2.075 178.676 176.600 0.001 0.000 0.973 193 E CA 1.384 57.783 56.400 -0.002 0.000 0.851 193 E CB 0.292 29.965 29.700 -0.046 0.000 0.804 193 E HN 0.523 nan 8.360 nan 0.000 0.477 194 T N -2.059 112.502 114.554 0.011 0.000 3.034 194 T HA -0.029 4.334 4.350 0.022 0.000 0.248 194 T C 0.366 175.104 174.700 0.062 0.000 1.040 194 T CA -0.119 61.989 62.100 0.014 0.000 1.107 194 T CB -0.127 68.729 68.868 -0.020 0.000 0.932 194 T HN 0.008 nan 8.240 nan 0.000 0.474 195 Y N 3.338 123.603 120.300 -0.058 0.000 2.335 195 Y HA 0.484 5.047 4.550 0.022 0.000 0.339 195 Y C 0.967 176.796 175.900 -0.118 0.000 0.987 195 Y CA -0.910 57.102 58.100 -0.148 0.000 1.140 195 Y CB 1.562 39.893 38.460 -0.215 0.000 1.173 195 Y HN 0.200 nan 8.280 nan 0.000 0.486 196 T N 0.068 114.239 114.554 -0.638 0.000 3.134 196 T HA 0.175 4.538 4.350 0.022 0.000 0.260 196 T C 1.628 175.849 174.700 -0.799 0.000 1.027 196 T CA 0.274 62.096 62.100 -0.463 0.000 0.913 196 T CB 0.039 68.777 68.868 -0.216 0.000 1.046 196 T HN 0.772 nan 8.240 nan 0.000 0.553 197 G N 0.714 108.433 108.800 -1.800 0.000 2.653 197 G HA2 0.014 3.987 3.960 0.022 0.000 0.212 197 G HA3 0.014 3.987 3.960 0.022 0.000 0.212 197 G C 0.722 175.115 174.900 -0.846 0.000 1.138 197 G CA 0.026 44.292 45.100 -1.390 0.000 0.782 197 G HN 0.615 nan 8.290 nan 0.000 0.535 198 F N 0.403 119.967 119.950 -0.644 0.000 2.780 198 F HA 0.185 4.725 4.527 0.022 0.000 0.299 198 F C 2.209 177.647 175.800 -0.604 0.000 1.146 198 F CA -0.063 57.533 58.000 -0.674 0.000 1.428 198 F CB 0.174 38.474 39.000 -1.167 0.000 1.115 198 F HN 0.185 nan 8.300 nan 0.000 0.583 199 E N 0.905 120.989 120.200 -0.193 0.000 1.998 199 E HA -0.195 4.168 4.350 0.022 0.000 0.221 199 E C 1.535 178.138 176.600 0.005 0.000 1.018 199 E CA 1.096 57.502 56.400 0.010 0.000 0.891 199 E CB -0.681 29.001 29.700 -0.030 0.000 0.807 199 E HN 0.299 nan 8.360 nan 0.000 0.523 200 G N 0.789 109.572 108.800 -0.029 0.000 2.439 200 G HA2 0.411 4.384 3.960 0.022 0.000 0.298 200 G HA3 0.411 4.384 3.960 0.022 0.000 0.298 200 G C -0.819 174.071 174.900 -0.017 0.000 1.044 200 G CA -0.053 45.039 45.100 -0.012 0.000 1.168 200 G HN 0.048 nan 8.290 nan 0.000 0.433 201 L N 1.706 122.925 121.223 -0.006 0.000 2.611 201 L HA 0.279 4.633 4.340 0.022 0.000 0.260 201 L C 0.489 177.358 176.870 -0.002 0.000 0.924 201 L CA -0.910 53.925 54.840 -0.007 0.000 0.901 201 L CB 2.373 44.421 42.059 -0.019 0.000 1.369 201 L HN 0.494 nan 8.230 nan 0.000 0.415 202 K N 1.247 121.645 120.400 -0.002 0.000 2.242 202 K HA 0.201 4.534 4.320 0.022 0.000 0.200 202 K C 0.341 176.935 176.600 -0.010 0.000 1.050 202 K CA 1.027 57.312 56.287 -0.004 0.000 0.981 202 K CB 0.491 32.988 32.500 -0.005 0.000 0.795 202 K HN 0.663 nan 8.250 nan 0.000 0.477 203 S N -0.933 114.761 115.700 -0.011 0.000 2.607 203 S HA 0.688 5.171 4.470 0.022 0.000 0.273 203 S C -1.588 173.006 174.600 -0.011 0.000 1.148 203 S CA -1.054 57.136 58.200 -0.017 0.000 0.833 203 S CB 1.763 64.953 63.200 -0.017 0.000 1.130 203 S HN 0.042 nan 8.310 nan 0.000 0.470 204 L N 0.857 122.071 121.223 -0.016 0.000 2.565 204 L HA 0.736 5.089 4.340 0.022 0.000 0.261 204 L C -1.621 175.253 176.870 0.007 0.000 0.932 204 L CA -0.470 54.372 54.840 0.005 0.000 0.878 204 L CB 1.883 43.932 42.059 -0.018 0.000 1.333 204 L HN 0.895 nan 8.230 nan 0.000 0.409 205 V N 3.911 123.847 119.914 0.037 0.000 2.370 205 V HA 0.535 4.668 4.120 0.022 0.000 0.283 205 V C -0.976 175.180 176.094 0.103 0.000 1.023 205 V CA -0.234 62.093 62.300 0.046 0.000 0.857 205 V CB 1.665 33.490 31.823 0.002 0.000 0.985 205 V HN 0.902 nan 8.190 nan 0.000 0.443 206 D N 5.467 125.936 120.400 0.116 0.000 2.428 206 D HA 0.323 4.976 4.640 0.022 0.000 0.221 206 D C -0.248 176.129 176.300 0.129 0.000 1.123 206 D CA -0.146 53.944 54.000 0.150 0.000 0.869 206 D CB 1.314 42.191 40.800 0.127 0.000 1.032 206 D HN 0.412 nan 8.370 nan 0.000 0.506 207 V N 3.877 123.842 119.914 0.084 0.000 2.529 207 V HA 0.382 4.515 4.120 0.022 0.000 0.292 207 V C 1.608 177.658 176.094 -0.073 0.000 1.028 207 V CA 0.526 62.849 62.300 0.038 0.000 1.074 207 V CB 0.704 32.487 31.823 -0.067 0.000 0.958 207 V HN 0.920 nan 8.190 nan 0.000 0.481 208 G N 4.156 112.878 108.800 -0.128 0.000 2.198 208 G HA2 -0.185 3.788 3.960 0.022 0.000 0.257 208 G HA3 -0.185 3.788 3.960 0.022 0.000 0.257 208 G C 0.824 175.716 174.900 -0.014 0.000 1.042 208 G CA 0.145 45.183 45.100 -0.103 0.000 0.791 208 G HN 1.397 nan 8.290 nan 0.000 0.502 209 G N -0.312 108.492 108.800 0.007 0.000 2.882 209 G HA2 0.453 4.427 3.960 0.022 0.000 0.206 209 G HA3 0.453 4.427 3.960 0.022 0.000 0.206 209 G C 1.931 176.863 174.900 0.054 0.000 1.155 209 G CA 1.427 46.552 45.100 0.042 0.000 0.800 209 G HN 1.921 nan 8.290 nan 0.000 0.524 210 G N 0.599 109.427 108.800 0.047 0.000 2.699 210 G HA2 -0.461 3.512 3.960 0.022 0.000 0.351 210 G HA3 -0.461 3.512 3.960 0.022 0.000 0.351 210 G C 1.429 176.364 174.900 0.059 0.000 1.191 210 G CA 1.534 46.671 45.100 0.062 0.000 0.953 210 G HN 0.465 nan 8.290 nan 0.000 0.557 211 T N 1.568 116.172 114.554 0.083 0.000 3.067 211 T HA 0.377 4.740 4.350 0.022 0.000 0.261 211 T C 1.977 176.837 174.700 0.267 0.000 1.110 211 T CA 1.824 63.997 62.100 0.122 0.000 1.113 211 T CB -0.207 68.744 68.868 0.138 0.000 0.917 211 T HN 2.329 nan 8.240 nan 0.000 0.499 212 G N 0.686 109.571 108.800 0.143 0.000 2.131 212 G HA2 -0.167 3.806 3.960 0.022 0.000 0.223 212 G HA3 -0.167 3.806 3.960 0.022 0.000 0.223 212 G C 0.978 175.642 174.900 -0.393 0.000 0.990 212 G CA 0.230 45.324 45.100 -0.011 0.000 0.671 212 G HN 0.616 nan 8.290 nan 0.000 0.521 213 A N -0.515 122.212 122.820 -0.155 0.000 1.972 213 A HA 0.290 4.623 4.320 0.022 0.000 0.219 213 A C 2.529 179.994 177.584 -0.198 0.000 1.169 213 A CA 2.524 54.463 52.037 -0.163 0.000 0.635 213 A CB -0.255 18.749 19.000 0.006 0.000 0.810 213 A HN 1.095 nan 8.150 nan 0.000 0.446 214 V N -0.481 119.343 119.914 -0.149 0.000 2.379 214 V HA -0.176 3.957 4.120 0.022 0.000 0.245 214 V C 2.336 178.291 176.094 -0.232 0.000 1.044 214 V CA 1.742 63.953 62.300 -0.148 0.000 1.036 214 V CB -0.550 31.243 31.823 -0.051 0.000 0.664 214 V HN 0.592 nan 8.190 nan 0.000 0.453 215 I N 1.141 121.573 120.570 -0.231 0.000 2.252 215 I HA -0.204 3.980 4.170 0.022 0.000 0.245 215 I C 2.267 178.201 176.117 -0.304 0.000 1.102 215 I CA 1.534 62.680 61.300 -0.258 0.000 1.385 215 I CB -0.718 37.171 38.000 -0.185 0.000 1.064 215 I HN 0.340 nan 8.210 nan 0.000 0.414 216 N N -0.280 118.179 118.700 -0.402 0.000 2.364 216 N HA -0.164 4.589 4.740 0.022 0.000 0.183 216 N C 1.383 176.762 175.510 -0.218 0.000 1.022 216 N CA 1.812 54.646 53.050 -0.360 0.000 0.883 216 N CB 0.028 38.141 38.487 -0.624 0.000 0.965 216 N HN 0.417 nan 8.380 nan 0.000 0.438 217 T N 0.475 114.893 114.554 -0.227 0.000 3.035 217 T HA 0.188 4.551 4.350 0.022 0.000 0.259 217 T C 1.990 176.563 174.700 -0.211 0.000 1.078 217 T CA 0.178 62.171 62.100 -0.178 0.000 1.132 217 T CB 0.346 69.116 68.868 -0.164 0.000 0.900 217 T HN 0.194 nan 8.240 nan 0.000 0.480 218 I N 0.712 121.094 120.570 -0.313 0.000 2.400 218 I HA -0.046 4.138 4.170 0.022 0.000 0.248 218 I C 2.295 178.304 176.117 -0.181 0.000 1.109 218 I CA 0.721 61.775 61.300 -0.410 0.000 1.425 218 I CB -0.251 37.297 38.000 -0.753 0.000 1.094 218 I HN 0.042 nan 8.210 nan 0.000 0.425 219 V N 0.001 119.809 119.914 -0.175 0.000 2.626 219 V HA -0.240 3.893 4.120 0.022 0.000 0.252 219 V C 2.551 178.613 176.094 -0.054 0.000 1.067 219 V CA 1.909 64.154 62.300 -0.090 0.000 1.081 219 V CB -0.353 31.408 31.823 -0.103 0.000 0.686 219 V HN 0.399 nan 8.190 nan 0.000 0.468 220 S N -0.636 115.017 115.700 -0.078 0.000 2.371 220 S HA -0.133 4.350 4.470 0.022 0.000 0.224 220 S C 1.934 176.476 174.600 -0.096 0.000 1.029 220 S CA 1.247 59.404 58.200 -0.071 0.000 0.978 220 S CB -0.102 63.055 63.200 -0.071 0.000 0.833 220 S HN 0.566 nan 8.310 nan 0.000 0.466 221 K N -0.516 119.819 120.400 -0.109 0.000 2.444 221 K HA 0.099 4.432 4.320 0.022 0.000 0.193 221 K C -0.802 175.461 176.600 -0.560 0.000 1.024 221 K CA 0.292 56.410 56.287 -0.282 0.000 1.077 221 K CB 0.289 32.628 32.500 -0.269 0.000 0.833 221 K HN 0.429 nan 8.250 nan 0.000 0.517 222 Y N -0.965 119.258 120.300 -0.128 0.000 2.529 222 Y HA 0.215 4.778 4.550 0.022 0.000 0.319 222 Y C -2.342 173.502 175.900 -0.093 0.000 1.063 222 Y CA -1.962 56.076 58.100 -0.104 0.000 1.178 222 Y CB 1.174 39.565 38.460 -0.117 0.000 1.123 222 Y HN -0.012 nan 8.280 nan 0.000 0.625 223 P HA -0.112 nan 4.420 nan 0.000 0.226 223 P C 1.257 178.559 177.300 0.004 0.000 1.146 223 P CA 1.590 64.685 63.100 -0.008 0.000 0.773 223 P CB 0.293 31.976 31.700 -0.029 0.000 0.772 224 T N -1.177 113.393 114.554 0.026 0.000 3.067 224 T HA 0.086 4.449 4.350 0.022 0.000 0.261 224 T C 0.879 175.589 174.700 0.017 0.000 1.110 224 T CA 0.401 62.514 62.100 0.022 0.000 1.113 224 T CB -0.300 68.589 68.868 0.034 0.000 0.917 224 T HN 0.087 nan 8.240 nan 0.000 0.499 225 I N 2.371 122.953 120.570 0.020 0.000 2.342 225 I HA 0.183 4.366 4.170 0.022 0.000 0.291 225 I C 0.076 176.177 176.117 -0.027 0.000 1.010 225 I CA -0.764 60.531 61.300 -0.009 0.000 1.308 225 I CB 0.903 38.882 38.000 -0.035 0.000 1.400 225 I HN -0.263 nan 8.210 nan 0.000 0.488 226 K N 6.215 126.599 120.400 -0.027 0.000 2.183 226 K HA 0.284 4.618 4.320 0.022 0.000 0.272 226 K C 0.188 176.762 176.600 -0.043 0.000 1.113 226 K CA -0.195 56.073 56.287 -0.032 0.000 0.949 226 K CB 0.753 33.238 32.500 -0.024 0.000 1.365 226 K HN 0.773 nan 8.250 nan 0.000 0.420 227 G N 2.446 111.210 108.800 -0.060 0.000 2.444 227 G HA2 0.464 4.437 3.960 0.022 0.000 0.268 227 G HA3 0.464 4.437 3.960 0.022 0.000 0.268 227 G C -0.215 174.649 174.900 -0.059 0.000 1.203 227 G CA -0.584 44.474 45.100 -0.071 0.000 0.835 227 G HN 0.498 nan 8.290 nan 0.000 0.543 228 I N 1.180 121.730 120.570 -0.033 0.000 2.436 228 I HA 0.190 4.374 4.170 0.022 0.000 0.289 228 I C -0.035 176.113 176.117 0.052 0.000 1.010 228 I CA -0.594 60.706 61.300 -0.000 0.000 1.098 228 I CB 2.099 40.103 38.000 0.007 0.000 1.266 228 I HN 0.504 nan 8.210 nan 0.000 0.434 229 N N 6.425 125.177 118.700 0.086 0.000 2.469 229 N HA 0.199 4.952 4.740 0.022 0.000 0.239 229 N C -1.303 174.371 175.510 0.274 0.000 1.053 229 N CA -0.423 52.734 53.050 0.177 0.000 0.937 229 N CB 0.607 39.283 38.487 0.316 0.000 1.163 229 N HN 0.348 nan 8.380 nan 0.000 0.509 230 F N 3.447 123.425 119.950 0.047 0.000 2.391 230 F HA 0.436 4.977 4.527 0.022 0.000 0.359 230 F C -0.368 175.437 175.800 0.009 0.000 1.122 230 F CA -0.555 57.459 58.000 0.024 0.000 1.120 230 F CB 0.786 39.779 39.000 -0.012 0.000 1.142 230 F HN 0.485 nan 8.300 nan 0.000 0.483 231 D N 3.267 123.411 120.400 -0.427 0.000 2.713 231 D HA 0.393 5.046 4.640 0.022 0.000 0.306 231 D C -1.214 174.868 176.300 -0.364 0.000 1.299 231 D CA -0.570 53.163 54.000 -0.446 0.000 0.823 231 D CB 1.440 42.153 40.800 -0.145 0.000 1.353 231 D HN 0.439 nan 8.370 nan 0.000 0.447 232 L N 2.073 123.155 121.223 -0.235 0.000 2.506 232 L HA 0.179 4.532 4.340 0.022 0.000 0.281 232 L C -1.100 175.740 176.870 -0.051 0.000 1.228 232 L CA -0.874 53.885 54.840 -0.135 0.000 0.850 232 L CB 0.229 42.254 42.059 -0.057 0.000 1.110 232 L HN 0.483 nan 8.230 nan 0.000 0.496 233 P HA -0.189 nan 4.420 nan 0.000 0.217 233 P C 1.228 178.600 177.300 0.119 0.000 1.150 233 P CA 1.671 64.793 63.100 0.037 0.000 0.832 233 P CB -0.010 31.707 31.700 0.028 0.000 0.787 234 H N -0.595 118.478 119.070 0.005 0.000 2.353 234 H HA -0.070 4.499 4.556 0.022 0.000 0.300 234 H C 2.010 177.332 175.328 -0.009 0.000 1.090 234 H CA 0.797 56.847 56.048 0.003 0.000 1.327 234 H CB -0.016 29.755 29.762 0.016 0.000 1.383 234 H HN -0.047 nan 8.280 nan 0.000 0.508 235 V N 1.155 121.143 119.914 0.123 0.000 2.323 235 V HA -0.141 3.993 4.120 0.022 0.000 0.244 235 V C 1.207 177.300 176.094 -0.001 0.000 1.041 235 V CA 0.861 63.191 62.300 0.050 0.000 1.025 235 V CB 0.070 31.923 31.823 0.049 0.000 0.656 235 V HN 0.283 nan 8.190 nan 0.000 0.451 236 I N 1.592 122.157 120.570 -0.008 0.000 2.270 236 I HA 0.163 4.346 4.170 0.022 0.000 0.300 236 I C 1.058 177.160 176.117 -0.025 0.000 1.186 236 I CA 0.948 62.216 61.300 -0.053 0.000 1.431 236 I CB -0.544 37.455 38.000 -0.001 0.000 1.485 236 I HN 0.530 nan 8.210 nan 0.000 0.650 237 E N 1.756 121.928 120.200 -0.047 0.000 2.537 237 E HA -0.012 4.351 4.350 0.022 0.000 0.191 237 E C 0.071 176.645 176.600 -0.042 0.000 0.987 237 E CA 0.098 56.486 56.400 -0.020 0.000 1.607 237 E CB 0.701 30.406 29.700 0.009 0.000 2.499 237 E HN 0.361 nan 8.360 nan 0.000 1.073 238 D N 0.721 121.083 120.400 -0.063 0.000 2.474 238 D HA 0.233 4.887 4.640 0.022 0.000 0.213 238 D C 0.050 176.295 176.300 -0.092 0.000 1.120 238 D CA 0.275 54.238 54.000 -0.062 0.000 0.836 238 D CB 1.032 41.803 40.800 -0.048 0.000 1.019 238 D HN 0.198 nan 8.370 nan 0.000 0.507 239 A N 2.388 125.113 122.820 -0.159 0.000 2.537 239 A HA 0.288 4.621 4.320 0.022 0.000 0.260 239 A C -2.108 175.362 177.584 -0.190 0.000 1.082 239 A CA -0.530 51.364 52.037 -0.238 0.000 0.765 239 A CB -0.284 18.364 19.000 -0.586 0.000 1.019 239 A HN -0.072 nan 8.150 nan 0.000 0.507 240 P HA 0.136 nan 4.420 nan 0.000 0.269 240 P C 0.047 177.215 177.300 -0.219 0.000 1.209 240 P CA 0.004 62.973 63.100 -0.217 0.000 0.776 240 P CB 0.683 32.185 31.700 -0.331 0.000 0.876 241 S N 1.773 117.384 115.700 -0.149 0.000 2.545 241 S HA 0.407 4.890 4.470 0.022 0.000 0.275 241 S C -0.861 173.591 174.600 -0.247 0.000 1.299 241 S CA -0.335 57.831 58.200 -0.056 0.000 1.048 241 S CB -0.142 63.057 63.200 -0.002 0.000 0.938 241 S HN 0.240 nan 8.310 nan 0.000 0.496 242 Y N 1.677 121.970 120.300 -0.010 0.000 2.468 242 Y HA 0.531 5.094 4.550 0.022 0.000 0.342 242 Y C -2.218 173.649 175.900 -0.055 0.000 1.021 242 Y CA -2.823 55.261 58.100 -0.028 0.000 1.079 242 Y CB 0.996 39.436 38.460 -0.034 0.000 1.226 242 Y HN 0.521 nan 8.280 nan 0.000 0.460 243 P HA 0.079 nan 4.420 nan 0.000 0.267 243 P C 0.673 177.987 177.300 0.024 0.000 1.209 243 P CA 0.991 64.117 63.100 0.043 0.000 0.763 243 P CB 0.819 32.536 31.700 0.029 0.000 0.816 244 G N 1.705 110.506 108.800 0.000 0.000 2.148 244 G HA2 -0.187 3.786 3.960 0.022 0.000 0.254 244 G HA3 -0.187 3.786 3.960 0.022 0.000 0.254 244 G C -0.127 174.750 174.900 -0.038 0.000 0.981 244 G CA -0.019 45.070 45.100 -0.018 0.000 0.670 244 G HN 0.563 nan 8.290 nan 0.000 0.528 245 V N 0.337 120.227 119.914 -0.040 0.000 2.487 245 V HA 0.626 4.759 4.120 0.022 0.000 0.298 245 V C 0.048 176.046 176.094 -0.160 0.000 1.028 245 V CA -0.646 61.594 62.300 -0.099 0.000 0.860 245 V CB 1.938 33.702 31.823 -0.098 0.000 0.991 245 V HN 0.400 nan 8.190 nan 0.000 0.427 246 E N 4.055 124.166 120.200 -0.149 0.000 2.129 246 E HA 0.352 4.715 4.350 0.022 0.000 0.268 246 E C -0.942 175.604 176.600 -0.090 0.000 0.900 246 E CA -0.755 55.577 56.400 -0.112 0.000 0.755 246 E CB 0.774 30.454 29.700 -0.034 0.000 1.117 246 E HN 0.746 nan 8.360 nan 0.000 0.410 247 H N 2.663 121.790 119.070 0.094 0.000 2.722 247 H HA 0.257 4.826 4.556 0.022 0.000 0.328 247 H C -0.527 174.866 175.328 0.109 0.000 1.067 247 H CA -0.197 55.916 56.048 0.108 0.000 1.447 247 H CB 1.356 31.182 29.762 0.107 0.000 1.469 247 H HN 0.194 nan 8.280 nan 0.000 0.544 248 V N 2.912 122.996 119.914 0.283 0.000 2.447 248 V HA 0.308 4.441 4.120 0.022 0.000 0.292 248 V C 0.688 176.980 176.094 0.330 0.000 1.021 248 V CA -1.003 61.456 62.300 0.264 0.000 0.850 248 V CB 1.817 33.778 31.823 0.230 0.000 1.005 248 V HN 0.939 nan 8.190 nan 0.000 0.426 249 G N 2.527 111.457 108.800 0.218 0.000 2.353 249 G HA2 0.695 4.668 3.960 0.022 0.000 0.284 249 G HA3 0.695 4.668 3.960 0.022 0.000 0.284 249 G C 0.151 175.183 174.900 0.219 0.000 1.172 249 G CA 0.425 45.614 45.100 0.149 0.000 0.854 249 G HN 1.212 nan 8.290 nan 0.000 0.485 250 G N 0.542 109.428 108.800 0.143 0.000 2.427 250 G HA2 0.432 4.405 3.960 0.022 0.000 0.306 250 G HA3 0.432 4.405 3.960 0.022 0.000 0.306 250 G C -2.078 172.832 174.900 0.017 0.000 1.280 250 G CA -0.518 44.735 45.100 0.255 0.000 0.837 250 G HN 0.649 nan 8.290 nan 0.000 0.482 251 D N 0.304 120.809 120.400 0.176 0.000 2.505 251 D HA 0.314 4.967 4.640 0.022 0.000 0.250 251 D C 1.721 178.112 176.300 0.152 0.000 1.164 251 D CA -0.646 53.392 54.000 0.063 0.000 0.870 251 D CB 1.315 42.181 40.800 0.111 0.000 1.160 251 D HN 0.544 nan 8.370 nan 0.000 0.549 252 M N 1.499 121.050 119.600 -0.081 0.000 2.435 252 M HA -0.037 4.456 4.480 0.022 0.000 0.262 252 M C 0.392 176.623 176.300 -0.116 0.000 1.065 252 M CA 1.272 56.542 55.300 -0.050 0.000 1.076 252 M CB -0.371 31.959 32.600 -0.451 0.000 1.403 252 M HN 0.174 nan 8.290 nan 0.000 0.454 253 F N 0.290 120.267 119.950 0.045 0.000 2.512 253 F HA 0.021 4.561 4.527 0.022 0.000 0.296 253 F C 2.070 177.918 175.800 0.080 0.000 1.110 253 F CA 0.197 58.235 58.000 0.064 0.000 1.446 253 F CB 0.061 39.066 39.000 0.009 0.000 1.092 253 F HN -0.031 nan 8.300 nan 0.000 0.554 254 V N -1.189 118.869 119.914 0.241 0.000 2.326 254 V HA 0.030 4.163 4.120 0.022 0.000 0.238 254 V C 0.627 176.800 176.094 0.131 0.000 1.038 254 V CA 1.114 63.514 62.300 0.167 0.000 1.032 254 V CB -0.280 31.627 31.823 0.140 0.000 0.675 254 V HN 0.276 nan 8.190 nan 0.000 0.467 255 S N -1.443 114.333 115.700 0.125 0.000 2.587 255 S HA 0.676 5.159 4.470 0.022 0.000 0.269 255 S C -1.348 173.240 174.600 -0.020 0.000 1.154 255 S CA -0.741 57.492 58.200 0.055 0.000 0.824 255 S CB 1.931 65.140 63.200 0.015 0.000 1.118 255 S HN 0.119 nan 8.310 nan 0.000 0.462 256 I N 1.220 121.706 120.570 -0.139 0.000 2.545 256 I HA 0.452 4.635 4.170 0.022 0.000 0.292 256 I C -2.647 173.214 176.117 -0.426 0.000 1.040 256 I CA -2.637 58.408 61.300 -0.426 0.000 1.068 256 I CB 2.408 40.300 38.000 -0.180 0.000 1.251 256 I HN 0.443 nan 8.210 nan 0.000 0.424 257 P HA -0.065 nan 4.420 nan 0.000 0.260 257 P C -0.808 176.370 177.300 -0.203 0.000 1.172 257 P CA -0.041 62.842 63.100 -0.362 0.000 0.760 257 P CB 0.155 31.628 31.700 -0.379 0.000 0.773 258 K N 2.854 123.175 120.400 -0.133 0.000 2.319 258 K HA 0.627 4.960 4.320 0.022 0.000 0.265 258 K C -0.252 176.311 176.600 -0.062 0.000 1.000 258 K CA -0.236 56.000 56.287 -0.084 0.000 0.943 258 K CB 0.566 33.024 32.500 -0.070 0.000 0.950 258 K HN 0.435 nan 8.250 nan 0.000 0.485 259 A N 1.403 124.201 122.820 -0.036 0.000 2.511 259 A HA 0.298 4.631 4.320 0.022 0.000 0.293 259 A C -0.772 176.812 177.584 -0.000 0.000 1.098 259 A CA -0.587 51.438 52.037 -0.018 0.000 0.643 259 A CB 0.581 19.573 19.000 -0.012 0.000 1.302 259 A HN 0.614 nan 8.150 nan 0.000 0.446 260 D N 0.370 120.775 120.400 0.008 0.000 2.349 260 D HA 0.449 5.103 4.640 0.022 0.000 0.224 260 D C 0.477 176.805 176.300 0.045 0.000 1.029 260 D CA 1.900 55.912 54.000 0.019 0.000 0.879 260 D CB 0.498 41.306 40.800 0.012 0.000 0.906 260 D HN 1.143 nan 8.370 nan 0.000 0.528 261 A N -0.760 122.095 122.820 0.057 0.000 2.586 261 A HA 0.480 4.813 4.320 0.022 0.000 0.296 261 A C -1.447 176.200 177.584 0.104 0.000 1.040 261 A CA -0.687 51.406 52.037 0.094 0.000 0.701 261 A CB 0.807 19.865 19.000 0.097 0.000 1.277 261 A HN -0.115 nan 8.150 nan 0.000 0.413 262 V N 1.214 121.203 119.914 0.125 0.000 2.715 262 V HA 0.764 4.897 4.120 0.022 0.000 0.310 262 V C -0.884 175.310 176.094 0.167 0.000 1.054 262 V CA -0.464 61.908 62.300 0.119 0.000 0.928 262 V CB 1.723 33.597 31.823 0.085 0.000 1.007 262 V HN 0.945 nan 8.190 nan 0.000 0.437 263 F N 3.351 123.298 119.950 -0.006 0.000 2.507 263 F HA 0.638 5.178 4.527 0.022 0.000 0.325 263 F C 0.285 176.041 175.800 -0.075 0.000 1.116 263 F CA -0.491 57.493 58.000 -0.026 0.000 0.930 263 F CB 2.079 41.093 39.000 0.024 0.000 1.146 263 F HN 0.496 nan 8.300 nan 0.000 0.447 264 M N 2.619 121.793 119.600 -0.709 0.000 2.935 264 M HA 0.257 4.750 4.480 0.022 0.000 0.213 264 M C -0.370 175.528 176.300 -0.669 0.000 1.427 264 M CA 0.122 55.107 55.300 -0.525 0.000 1.367 264 M CB 0.289 32.660 32.600 -0.382 0.000 1.038 264 M HN 0.488 nan 8.290 nan 0.000 0.547 265 K N 0.550 120.482 120.400 -0.781 0.000 6.692 265 K HA -0.196 4.137 4.320 0.022 0.000 0.775 265 K C -1.659 174.730 176.600 -0.352 0.000 2.128 265 K CA 0.437 56.287 56.287 -0.728 0.000 1.684 265 K CB -0.603 31.387 32.500 -0.850 0.000 1.997 265 K HN 0.598 nan 8.250 nan 0.000 0.306 266 W N 2.978 124.112 121.300 -0.276 0.000 5.271 266 W HA -0.245 4.428 4.660 0.023 0.000 0.364 266 W C -0.320 176.170 176.519 -0.048 0.000 1.342 266 W CA 0.385 57.510 57.345 -0.368 0.000 0.899 266 W CB -1.831 27.472 29.460 -0.262 0.000 2.450 266 W HN 0.438 nan 8.180 nan 0.000 1.508 267 I N -0.148 120.525 120.570 0.171 0.000 2.750 267 I HA 0.251 4.434 4.170 0.022 0.000 0.279 267 I C 0.843 177.147 176.117 0.311 0.000 1.206 267 I CA -0.149 61.285 61.300 0.223 0.000 1.101 267 I CB 0.384 38.346 38.000 -0.064 0.000 1.431 267 I HN 0.122 nan 8.210 nan 0.000 0.551 268 C N 0.968 120.607 119.300 0.565 0.000 5.837 268 C HA -0.102 4.371 4.460 0.022 0.000 0.320 268 C C 2.112 177.452 174.990 0.584 0.000 0.742 268 C CA 0.185 59.584 59.018 0.635 0.000 2.376 268 C CB -0.267 27.788 27.740 0.524 0.000 2.046 268 C HN 0.768 nan 8.230 nan 0.000 0.350 269 H N 0.049 119.325 119.070 0.343 0.000 2.547 269 H HA 0.199 4.768 4.556 0.022 0.000 0.266 269 H C 0.784 176.184 175.328 0.120 0.000 0.988 269 H CA 0.979 57.161 56.048 0.223 0.000 1.147 269 H CB -0.445 29.450 29.762 0.221 0.000 1.365 269 H HN 0.418 nan 8.280 nan 0.000 0.589 270 D N -0.576 119.931 120.400 0.179 0.000 2.349 270 D HA 0.031 4.684 4.640 0.022 0.000 0.214 270 D C -0.225 175.815 176.300 -0.432 0.000 1.063 270 D CA 0.197 53.993 54.000 -0.339 0.000 0.847 270 D CB 0.533 40.993 40.800 -0.567 0.000 0.933 270 D HN 0.291 nan 8.370 nan 0.000 0.513 271 W N 1.154 122.580 121.300 0.210 0.000 2.962 271 W HA 0.204 4.877 4.660 0.022 0.000 0.341 271 W C 0.567 177.233 176.519 0.244 0.000 1.155 271 W CA -0.847 56.671 57.345 0.288 0.000 1.165 271 W CB 1.183 30.931 29.460 0.480 0.000 1.435 271 W HN -0.297 nan 8.180 nan 0.000 0.546 272 S N 0.220 116.221 115.700 0.502 0.000 2.596 272 S HA 0.002 4.485 4.470 0.022 0.000 0.260 272 S C 0.803 175.490 174.600 0.145 0.000 1.336 272 S CA 0.048 58.380 58.200 0.220 0.000 0.993 272 S CB 1.024 64.280 63.200 0.093 0.000 0.923 272 S HN 0.405 nan 8.310 nan 0.000 0.567 273 D N 0.638 121.055 120.400 0.028 0.000 2.123 273 D HA -0.153 4.501 4.640 0.022 0.000 0.196 273 D C 1.767 178.032 176.300 -0.057 0.000 0.992 273 D CA 1.771 55.759 54.000 -0.021 0.000 0.833 273 D CB -0.451 40.319 40.800 -0.049 0.000 0.954 273 D HN 0.862 nan 8.370 nan 0.000 0.455 274 E N -0.140 119.998 120.200 -0.105 0.000 2.038 274 E HA -0.221 4.143 4.350 0.022 0.000 0.195 274 E C 2.025 178.553 176.600 -0.120 0.000 1.000 274 E CA 0.990 57.298 56.400 -0.154 0.000 0.803 274 E CB 0.072 29.621 29.700 -0.253 0.000 0.750 274 E HN 0.360 nan 8.360 nan 0.000 0.448 275 H N -0.108 118.986 119.070 0.041 0.000 2.353 275 H HA -0.128 4.441 4.556 0.022 0.000 0.300 275 H C 2.458 177.631 175.328 -0.258 0.000 1.090 275 H CA 1.453 57.560 56.048 0.098 0.000 1.327 275 H CB -0.761 29.232 29.762 0.385 0.000 1.383 275 H HN 0.344 nan 8.280 nan 0.000 0.508 276 C N 0.793 119.936 119.300 -0.260 0.000 2.436 276 C HA -0.124 4.349 4.460 0.022 0.000 0.277 276 C C 3.119 177.624 174.990 -0.808 0.000 1.241 276 C CA 0.539 58.998 59.018 -0.932 0.000 1.721 276 C CB -1.219 26.397 27.740 -0.207 0.000 2.043 276 C HN 0.431 nan 8.230 nan 0.000 0.472 277 L N 0.790 121.834 121.223 -0.299 0.000 2.021 277 L HA -0.275 4.078 4.340 0.022 0.000 0.215 277 L C 2.638 179.443 176.870 -0.108 0.000 1.074 277 L CA 2.003 56.763 54.840 -0.133 0.000 0.760 277 L CB -0.742 41.278 42.059 -0.065 0.000 0.889 277 L HN 0.465 nan 8.230 nan 0.000 0.433 278 K N 0.586 120.922 120.400 -0.107 0.000 1.969 278 K HA -0.243 4.090 4.320 0.022 0.000 0.216 278 K C 2.172 178.835 176.600 0.104 0.000 1.048 278 K CA 2.330 58.645 56.287 0.046 0.000 0.948 278 K CB -0.341 32.264 32.500 0.175 0.000 0.726 278 K HN 0.281 nan 8.250 nan 0.000 0.442 279 F N 0.729 120.765 119.950 0.142 0.000 2.269 279 F HA -0.024 4.516 4.527 0.022 0.000 0.301 279 F C 1.607 177.447 175.800 0.066 0.000 1.082 279 F CA 0.716 58.717 58.000 0.002 0.000 1.360 279 F CB -0.812 38.000 39.000 -0.313 0.000 1.041 279 F HN -0.015 nan 8.300 nan 0.000 0.512 280 L N 0.119 121.457 121.223 0.192 0.000 2.291 280 L HA -0.079 4.275 4.340 0.022 0.000 0.214 280 L C 2.419 179.536 176.870 0.411 0.000 1.120 280 L CA 1.078 56.122 54.840 0.339 0.000 0.799 280 L CB -0.561 41.629 42.059 0.219 0.000 0.925 280 L HN 0.179 nan 8.230 nan 0.000 0.446 281 K N 0.094 120.657 120.400 0.271 0.000 2.076 281 K HA -0.077 4.257 4.320 0.022 0.000 0.204 281 K C 1.735 178.487 176.600 0.253 0.000 1.051 281 K CA 1.243 57.682 56.287 0.253 0.000 0.949 281 K CB -0.159 32.436 32.500 0.157 0.000 0.726 281 K HN 0.410 nan 8.250 nan 0.000 0.443 282 N N 0.595 119.426 118.700 0.217 0.000 2.149 282 N HA -0.176 4.577 4.740 0.022 0.000 0.188 282 N C 1.893 177.501 175.510 0.164 0.000 1.019 282 N CA 0.993 54.141 53.050 0.164 0.000 0.857 282 N CB -0.194 38.386 38.487 0.155 0.000 0.997 282 N HN 0.183 nan 8.380 nan 0.000 0.426 283 C N 0.230 119.681 119.300 0.250 0.000 2.413 283 C HA -0.160 4.313 4.460 0.022 0.000 0.277 283 C C 2.512 177.674 174.990 0.287 0.000 1.228 283 C CA 0.381 59.558 59.018 0.265 0.000 1.731 283 C CB -1.319 26.638 27.740 0.361 0.000 2.042 283 C HN 0.497 nan 8.230 nan 0.000 0.468 284 Y N 2.043 122.475 120.300 0.219 0.000 2.207 284 Y HA -0.209 4.354 4.550 0.022 0.000 0.287 284 Y C 2.321 178.194 175.900 -0.044 0.000 1.156 284 Y CA 1.995 60.069 58.100 -0.043 0.000 1.182 284 Y CB -0.567 37.683 38.460 -0.350 0.000 0.979 284 Y HN 0.488 nan 8.280 nan 0.000 0.521 285 E N -0.395 119.780 120.200 -0.042 0.000 2.047 285 E HA -0.145 4.218 4.350 0.022 0.000 0.191 285 E C 2.279 178.803 176.600 -0.125 0.000 0.987 285 E CA 0.956 57.280 56.400 -0.126 0.000 0.799 285 E CB -0.370 29.323 29.700 -0.012 0.000 0.752 285 E HN 0.491 nan 8.360 nan 0.000 0.449 286 A N 1.125 123.912 122.820 -0.055 0.000 2.172 286 A HA -0.021 4.312 4.320 0.022 0.000 0.216 286 A C 1.089 178.636 177.584 -0.063 0.000 1.154 286 A CA 0.404 52.404 52.037 -0.060 0.000 0.701 286 A CB -0.285 18.683 19.000 -0.053 0.000 0.789 286 A HN 0.082 nan 8.150 nan 0.000 0.465 287 L N 0.393 121.568 121.223 -0.080 0.000 2.261 287 L HA 0.238 4.591 4.340 0.022 0.000 0.289 287 L C -2.108 174.679 176.870 -0.139 0.000 1.059 287 L CA -1.740 53.061 54.840 -0.065 0.000 0.816 287 L CB 1.429 43.499 42.059 0.019 0.000 1.191 287 L HN 0.031 nan 8.230 nan 0.000 0.431 288 P HA -0.031 nan 4.420 nan 0.000 0.271 288 P C 0.190 177.448 177.300 -0.070 0.000 1.535 288 P CA 0.005 63.054 63.100 -0.086 0.000 0.820 288 P CB -0.258 31.411 31.700 -0.052 0.000 1.606 289 D N -1.476 118.873 120.400 -0.084 0.000 2.913 289 D HA -0.288 4.365 4.640 0.022 0.000 0.228 289 D C 0.357 176.668 176.300 0.017 0.000 1.180 289 D CA 0.621 54.607 54.000 -0.023 0.000 0.761 289 D CB -1.797 38.981 40.800 -0.036 0.000 1.085 289 D HN 0.267 nan 8.370 nan 0.000 0.420 290 N N 0.018 118.726 118.700 0.013 0.000 2.353 290 N HA 0.093 4.846 4.740 0.022 0.000 0.185 290 N C 0.975 176.510 175.510 0.041 0.000 1.098 290 N CA 1.098 54.160 53.050 0.020 0.000 0.872 290 N CB 0.670 39.160 38.487 0.005 0.000 0.970 290 N HN 0.526 nan 8.380 nan 0.000 0.467 291 G N -0.009 108.831 108.800 0.066 0.000 3.198 291 G HA2 0.418 4.391 3.960 0.022 0.000 0.166 291 G HA3 0.418 4.391 3.960 0.022 0.000 0.166 291 G C -1.099 173.896 174.900 0.158 0.000 1.134 291 G CA -0.115 45.041 45.100 0.093 0.000 0.941 291 G HN 0.330 nan 8.290 nan 0.000 0.639 292 K N -1.767 118.745 120.400 0.187 0.000 2.652 292 K HA 0.494 4.827 4.320 0.022 0.000 0.276 292 K C -2.021 174.719 176.600 0.234 0.000 0.934 292 K CA -0.394 56.063 56.287 0.284 0.000 0.719 292 K CB 0.670 33.324 32.500 0.258 0.000 1.387 292 K HN 0.754 nan 8.250 nan 0.000 0.338 293 V N 1.669 121.695 119.914 0.186 0.000 2.448 293 V HA 0.491 4.624 4.120 0.022 0.000 0.295 293 V C -0.150 175.889 176.094 -0.090 0.000 1.025 293 V CA -0.786 61.510 62.300 -0.006 0.000 0.859 293 V CB 1.235 32.914 31.823 -0.241 0.000 0.988 293 V HN 0.523 nan 8.190 nan 0.000 0.431 294 I N 5.455 125.975 120.570 -0.084 0.000 2.306 294 I HA 0.352 4.535 4.170 0.022 0.000 0.288 294 I C -0.469 175.432 176.117 -0.360 0.000 1.036 294 I CA -0.517 60.708 61.300 -0.124 0.000 1.221 294 I CB 1.472 39.555 38.000 0.140 0.000 1.385 294 I HN 0.282 nan 8.210 nan 0.000 0.472 295 V N 5.820 125.479 119.914 -0.424 0.000 2.370 295 V HA 0.538 4.671 4.120 0.022 0.000 0.279 295 V C 0.504 176.343 176.094 -0.426 0.000 1.029 295 V CA -0.555 61.450 62.300 -0.491 0.000 0.870 295 V CB 1.388 32.897 31.823 -0.523 0.000 0.984 295 V HN 0.795 nan 8.190 nan 0.000 0.451 296 A N 5.139 127.664 122.820 -0.491 0.000 2.273 296 A HA 0.813 5.146 4.320 0.022 0.000 0.320 296 A C -0.131 177.313 177.584 -0.232 0.000 1.358 296 A CA -0.401 51.409 52.037 -0.378 0.000 0.910 296 A CB 0.313 19.017 19.000 -0.494 0.000 1.159 296 A HN 0.763 nan 8.150 nan 0.000 0.526 297 E N 0.751 120.909 120.200 -0.069 0.000 2.430 297 E HA 0.293 4.656 4.350 0.022 0.000 0.279 297 E C -1.083 175.655 176.600 0.231 0.000 1.003 297 E CA -0.465 56.022 56.400 0.145 0.000 0.801 297 E CB 1.658 31.452 29.700 0.157 0.000 1.313 297 E HN 0.597 nan 8.360 nan 0.000 0.459 298 C N 0.964 120.465 119.300 0.335 0.000 2.595 298 C HA 0.538 5.011 4.460 0.022 0.000 0.384 298 C C 0.599 175.802 174.990 0.356 0.000 1.289 298 C CA -0.270 58.964 59.018 0.359 0.000 2.372 298 C CB -0.397 27.531 27.740 0.313 0.000 2.593 298 C HN 0.401 nan 8.230 nan 0.000 0.639 299 I N 1.997 122.737 120.570 0.284 0.000 2.466 299 I HA 0.353 4.536 4.170 0.022 0.000 0.289 299 I C -0.586 175.615 176.117 0.139 0.000 1.026 299 I CA -0.280 61.135 61.300 0.192 0.000 1.078 299 I CB 1.137 39.062 38.000 -0.125 0.000 1.249 299 I HN 0.410 nan 8.210 nan 0.000 0.429 300 L N 7.421 128.736 121.223 0.153 0.000 2.326 300 L HA 0.439 4.792 4.340 0.022 0.000 0.278 300 L C -2.278 174.630 176.870 0.064 0.000 1.092 300 L CA -1.536 53.368 54.840 0.106 0.000 0.810 300 L CB 1.054 43.170 42.059 0.096 0.000 1.153 300 L HN 0.231 nan 8.230 nan 0.000 0.439 301 P HA 0.122 nan 4.420 nan 0.000 0.279 301 P C 0.671 177.991 177.300 0.034 0.000 1.252 301 P CA -0.591 62.530 63.100 0.036 0.000 0.811 301 P CB 1.100 32.824 31.700 0.041 0.000 1.035 302 V N 0.247 120.176 119.914 0.024 0.000 2.358 302 V HA -0.110 4.023 4.120 0.022 0.000 0.246 302 V C 1.129 177.236 176.094 0.022 0.000 1.047 302 V CA 2.013 64.325 62.300 0.019 0.000 1.035 302 V CB -1.141 30.688 31.823 0.010 0.000 0.658 302 V HN 0.609 nan 8.190 nan 0.000 0.452 303 A N 1.455 124.289 122.820 0.023 0.000 2.306 303 A HA 0.659 4.992 4.320 0.022 0.000 0.314 303 A C -2.216 175.388 177.584 0.032 0.000 1.164 303 A CA -1.418 50.634 52.037 0.024 0.000 0.822 303 A CB 0.220 19.233 19.000 0.021 0.000 1.130 303 A HN 0.284 nan 8.150 nan 0.000 0.496 304 P HA 0.453 nan 4.420 nan 0.000 0.276 304 P C -1.257 176.065 177.300 0.037 0.000 1.244 304 P CA 0.009 63.134 63.100 0.041 0.000 0.801 304 P CB 1.113 32.838 31.700 0.041 0.000 1.006 305 D N -2.032 118.393 120.400 0.042 0.000 2.615 305 D HA 0.229 4.882 4.640 0.022 0.000 0.267 305 D C -0.002 176.322 176.300 0.039 0.000 1.236 305 D CA -0.777 53.245 54.000 0.036 0.000 0.839 305 D CB 0.290 41.111 40.800 0.034 0.000 1.380 305 D HN 0.120 nan 8.370 nan 0.000 0.433 306 S N -0.905 114.814 115.700 0.032 0.000 2.660 306 S HA 0.212 4.695 4.470 0.022 0.000 0.227 306 S C 0.471 175.088 174.600 0.028 0.000 0.948 306 S CA -0.239 57.980 58.200 0.033 0.000 0.948 306 S CB -1.051 62.163 63.200 0.023 0.000 0.779 306 S HN 0.673 nan 8.310 nan 0.000 0.487 307 S N 0.933 116.651 115.700 0.029 0.000 2.585 307 S HA 0.408 4.891 4.470 0.022 0.000 0.273 307 S C 1.100 175.710 174.600 0.016 0.000 1.339 307 S CA -0.849 57.366 58.200 0.025 0.000 1.028 307 S CB 0.436 63.657 63.200 0.035 0.000 0.906 307 S HN 0.353 nan 8.310 nan 0.000 0.528 308 L N 1.627 122.853 121.223 0.004 0.000 2.083 308 L HA -0.100 4.253 4.340 0.022 0.000 0.209 308 L C 2.989 179.847 176.870 -0.019 0.000 1.083 308 L CA 1.540 56.366 54.840 -0.023 0.000 0.752 308 L CB -1.055 40.987 42.059 -0.028 0.000 0.899 308 L HN 0.953 nan 8.230 nan 0.000 0.433 309 A N -0.418 122.415 122.820 0.022 0.000 1.902 309 A HA -0.188 4.146 4.320 0.022 0.000 0.217 309 A C 2.370 179.997 177.584 0.071 0.000 1.181 309 A CA 2.307 54.379 52.037 0.060 0.000 0.623 309 A CB -0.828 18.229 19.000 0.096 0.000 0.818 309 A HN 0.366 nan 8.150 nan 0.000 0.443 310 T N -0.039 114.553 114.554 0.063 0.000 2.737 310 T HA -0.104 4.259 4.350 0.022 0.000 0.265 310 T C 1.926 176.658 174.700 0.054 0.000 1.038 310 T CA 1.643 63.786 62.100 0.071 0.000 1.144 310 T CB -0.197 68.709 68.868 0.063 0.000 0.866 310 T HN 0.523 nan 8.240 nan 0.000 0.434 311 K N 0.623 121.031 120.400 0.013 0.000 2.103 311 K HA -0.051 4.282 4.320 0.022 0.000 0.207 311 K C 2.577 179.092 176.600 -0.141 0.000 1.048 311 K CA 1.153 57.423 56.287 -0.028 0.000 0.930 311 K CB -0.474 31.971 32.500 -0.091 0.000 0.716 311 K HN 0.379 nan 8.250 nan 0.000 0.444 312 G N 0.903 109.625 108.800 -0.131 0.000 2.440 312 G HA2 -0.225 3.748 3.960 0.022 0.000 0.218 312 G HA3 -0.225 3.748 3.960 0.022 0.000 0.218 312 G C 1.546 176.477 174.900 0.051 0.000 1.154 312 G CA 0.898 45.939 45.100 -0.099 0.000 0.767 312 G HN 0.111 nan 8.290 nan 0.000 0.552 313 V N 0.438 120.413 119.914 0.101 0.000 2.323 313 V HA -0.120 4.013 4.120 0.022 0.000 0.244 313 V C 2.987 179.178 176.094 0.161 0.000 1.041 313 V CA 1.307 63.699 62.300 0.153 0.000 1.025 313 V CB -0.400 31.522 31.823 0.165 0.000 0.656 313 V HN 0.232 nan 8.190 nan 0.000 0.451 314 V N -0.324 119.682 119.914 0.154 0.000 2.490 314 V HA -0.275 3.858 4.120 0.022 0.000 0.250 314 V C 2.313 178.537 176.094 0.216 0.000 1.061 314 V CA 1.985 64.383 62.300 0.163 0.000 1.064 314 V CB -1.011 30.901 31.823 0.148 0.000 0.670 314 V HN 0.645 nan 8.190 nan 0.000 0.461 315 H N -0.408 118.705 119.070 0.073 0.000 2.319 315 H HA -0.140 4.429 4.556 0.021 0.000 0.299 315 H C 2.364 177.750 175.328 0.096 0.000 1.092 315 H CA 1.967 58.059 56.048 0.073 0.000 1.302 315 H CB 0.056 29.852 29.762 0.056 0.000 1.373 315 H HN 0.366 nan 8.280 nan 0.000 0.497 316 I N 0.281 120.986 120.570 0.226 0.000 2.394 316 I HA -0.208 3.975 4.170 0.022 0.000 0.251 316 I C 2.206 178.401 176.117 0.129 0.000 1.136 316 I CA 1.187 62.582 61.300 0.159 0.000 1.425 316 I CB -0.132 37.954 38.000 0.145 0.000 1.079 316 I HN 0.215 nan 8.210 nan 0.000 0.425 317 D N 0.628 121.108 120.400 0.134 0.000 2.144 317 D HA -0.150 4.503 4.640 0.022 0.000 0.199 317 D C 2.176 178.523 176.300 0.079 0.000 0.984 317 D CA 1.040 55.098 54.000 0.097 0.000 0.834 317 D CB 0.214 41.073 40.800 0.099 0.000 0.955 317 D HN 0.043 nan 8.370 nan 0.000 0.465 318 V N 0.349 120.329 119.914 0.109 0.000 2.453 318 V HA -0.145 3.988 4.120 0.022 0.000 0.247 318 V C 2.403 178.598 176.094 0.169 0.000 1.048 318 V CA 1.032 63.412 62.300 0.134 0.000 1.049 318 V CB -0.299 31.601 31.823 0.129 0.000 0.672 318 V HN 0.329 nan 8.190 nan 0.000 0.457 319 I N -0.882 119.793 120.570 0.175 0.000 2.226 319 I HA -0.319 3.864 4.170 0.022 0.000 0.245 319 I C 2.480 178.573 176.117 -0.041 0.000 1.100 319 I CA 1.775 63.151 61.300 0.128 0.000 1.374 319 I CB -0.291 37.832 38.000 0.205 0.000 1.057 319 I HN 0.325 nan 8.210 nan 0.000 0.413 320 M N 0.524 120.116 119.600 -0.012 0.000 2.108 320 M HA -0.235 4.258 4.480 0.022 0.000 0.261 320 M C 2.134 178.361 176.300 -0.122 0.000 1.066 320 M CA 1.748 57.002 55.300 -0.078 0.000 1.107 320 M CB -0.393 32.154 32.600 -0.089 0.000 1.356 320 M HN 0.195 nan 8.290 nan 0.000 0.406 321 L N -0.713 120.454 121.223 -0.093 0.000 2.042 321 L HA -0.216 4.138 4.340 0.022 0.000 0.210 321 L C 2.194 178.942 176.870 -0.203 0.000 1.076 321 L CA 1.758 56.541 54.840 -0.095 0.000 0.749 321 L CB -0.542 41.506 42.059 -0.019 0.000 0.893 321 L HN 0.411 nan 8.230 nan 0.000 0.432 322 A N -1.357 121.209 122.820 -0.423 0.000 1.929 322 A HA -0.171 4.162 4.320 0.022 0.000 0.216 322 A C 1.724 178.904 177.584 -0.674 0.000 1.176 322 A CA 1.361 52.946 52.037 -0.753 0.000 0.628 322 A CB -0.428 17.630 19.000 -1.570 0.000 0.816 322 A HN 0.700 nan 8.150 nan 0.000 0.444 323 H N -2.534 116.432 119.070 -0.175 0.000 3.046 323 H HA 0.184 4.753 4.556 0.022 0.000 0.262 323 H C -0.232 174.990 175.328 -0.177 0.000 1.044 323 H CA -0.183 55.781 56.048 -0.140 0.000 1.209 323 H CB 0.173 29.811 29.762 -0.207 0.000 1.507 323 H HN 0.360 nan 8.280 nan 0.000 0.507 324 N N 1.918 120.561 118.700 -0.094 0.000 2.284 324 N HA 0.227 4.980 4.740 0.022 0.000 0.300 324 N C -2.994 172.441 175.510 -0.126 0.000 1.047 324 N CA -1.773 51.187 53.050 -0.150 0.000 0.821 324 N CB 2.890 41.247 38.487 -0.217 0.000 1.337 324 N HN -0.129 nan 8.380 nan 0.000 0.482 325 P HA 0.289 nan 4.420 nan 0.000 0.287 325 P C 0.489 177.760 177.300 -0.049 0.000 1.307 325 P CA 0.072 63.134 63.100 -0.064 0.000 0.777 325 P CB 0.804 32.480 31.700 -0.040 0.000 0.883 326 G N 2.831 111.623 108.800 -0.012 0.000 2.220 326 G HA2 -0.221 3.752 3.960 0.022 0.000 0.269 326 G HA3 -0.221 3.752 3.960 0.022 0.000 0.269 326 G C 0.669 175.575 174.900 0.009 0.000 0.977 326 G CA 0.021 45.139 45.100 0.030 0.000 0.634 326 G HN 0.860 nan 8.290 nan 0.000 0.539 327 G N -0.017 108.736 108.800 -0.077 0.000 2.442 327 G HA2 0.698 4.671 3.960 0.022 0.000 0.249 327 G HA3 0.698 4.671 3.960 0.022 0.000 0.249 327 G C -0.061 174.801 174.900 -0.064 0.000 1.263 327 G CA 0.870 45.902 45.100 -0.113 0.000 0.846 327 G HN 1.449 nan 8.290 nan 0.000 0.555 328 K N 0.214 120.605 120.400 -0.015 0.000 2.685 328 K HA 0.405 4.738 4.320 0.022 0.000 0.290 328 K C -1.152 175.503 176.600 0.092 0.000 1.018 328 K CA -0.936 55.364 56.287 0.022 0.000 0.860 328 K CB 0.981 33.489 32.500 0.014 0.000 1.498 328 K HN 0.271 nan 8.250 nan 0.000 0.390 329 E N 1.274 121.538 120.200 0.106 0.000 2.319 329 E HA 0.419 4.783 4.350 0.022 0.000 0.268 329 E C -0.532 176.104 176.600 0.060 0.000 1.050 329 E CA -0.521 55.974 56.400 0.157 0.000 0.878 329 E CB 1.021 30.828 29.700 0.178 0.000 1.066 329 E HN 0.498 nan 8.360 nan 0.000 0.406 330 R N 0.068 120.582 120.500 0.023 0.000 2.854 330 R HA 0.428 4.781 4.340 0.022 0.000 0.271 330 R C 0.197 176.510 176.300 0.022 0.000 0.994 330 R CA -0.708 55.297 56.100 -0.159 0.000 0.945 330 R CB 1.808 31.696 30.300 -0.687 0.000 1.194 330 R HN 0.387 nan 8.270 nan 0.000 0.476 331 T N -0.245 114.304 114.554 -0.008 0.000 2.816 331 T HA -0.011 4.352 4.350 0.022 0.000 0.282 331 T C 1.166 175.970 174.700 0.173 0.000 0.993 331 T CA -0.099 62.047 62.100 0.076 0.000 0.994 331 T CB 1.319 70.199 68.868 0.020 0.000 1.025 331 T HN 0.614 nan 8.240 nan 0.000 0.529 332 Q N 0.665 120.562 119.800 0.162 0.000 2.084 332 Q HA -0.144 4.209 4.340 0.022 0.000 0.202 332 Q C 1.977 178.019 176.000 0.070 0.000 0.978 332 Q CA 1.725 57.653 55.803 0.207 0.000 0.844 332 Q CB -0.144 28.667 28.738 0.122 0.000 0.898 332 Q HN 0.532 nan 8.270 nan 0.000 0.426 333 K N 0.920 121.316 120.400 -0.006 0.000 2.097 333 K HA -0.175 4.159 4.320 0.022 0.000 0.206 333 K C 1.569 178.087 176.600 -0.137 0.000 1.049 333 K CA 1.983 58.217 56.287 -0.088 0.000 0.933 333 K CB -0.057 32.407 32.500 -0.060 0.000 0.717 333 K HN 0.331 nan 8.250 nan 0.000 0.442 334 E N -0.955 119.180 120.200 -0.109 0.000 2.106 334 E HA -0.140 4.223 4.350 0.022 0.000 0.192 334 E C 1.859 178.331 176.600 -0.214 0.000 0.984 334 E CA 1.138 57.436 56.400 -0.170 0.000 0.806 334 E CB -0.207 29.373 29.700 -0.200 0.000 0.750 334 E HN 0.322 nan 8.360 nan 0.000 0.458 335 F N 1.555 121.425 119.950 -0.133 0.000 2.234 335 F HA -0.117 4.423 4.527 0.022 0.000 0.299 335 F C 2.242 177.717 175.800 -0.542 0.000 1.087 335 F CA 0.946 58.875 58.000 -0.119 0.000 1.340 335 F CB 0.112 39.164 39.000 0.087 0.000 1.031 335 F HN -0.007 nan 8.300 nan 0.000 0.500 336 E N 0.217 120.022 120.200 -0.658 0.000 2.017 336 E HA -0.216 4.148 4.350 0.022 0.000 0.193 336 E C 1.693 177.980 176.600 -0.522 0.000 0.997 336 E CA 1.476 57.281 56.400 -0.992 0.000 0.804 336 E CB -0.272 28.973 29.700 -0.758 0.000 0.757 336 E HN 0.317 nan 8.360 nan 0.000 0.448 337 D N 0.739 120.949 120.400 -0.316 0.000 2.221 337 D HA -0.149 4.504 4.640 0.022 0.000 0.204 337 D C 1.942 178.147 176.300 -0.158 0.000 0.982 337 D CA 0.763 54.644 54.000 -0.199 0.000 0.857 337 D CB -0.119 40.594 40.800 -0.145 0.000 0.934 337 D HN 0.169 nan 8.370 nan 0.000 0.475 338 L N 0.213 121.341 121.223 -0.157 0.000 2.179 338 L HA -0.034 4.319 4.340 0.022 0.000 0.208 338 L C 2.413 179.265 176.870 -0.030 0.000 1.096 338 L CA 0.647 55.462 54.840 -0.042 0.000 0.779 338 L CB -0.195 41.904 42.059 0.068 0.000 0.922 338 L HN -0.018 nan 8.230 nan 0.000 0.443 339 A N 0.585 123.222 122.820 -0.305 0.000 1.841 339 A HA -0.209 4.125 4.320 0.022 0.000 0.214 339 A C 2.263 179.823 177.584 -0.041 0.000 1.195 339 A CA 1.574 53.345 52.037 -0.443 0.000 0.611 339 A CB -0.338 18.068 19.000 -0.990 0.000 0.835 339 A HN 0.272 nan 8.150 nan 0.000 0.443 340 K N -0.591 119.733 120.400 -0.126 0.000 2.063 340 K HA -0.116 4.217 4.320 0.022 0.000 0.208 340 K C 2.068 178.646 176.600 -0.036 0.000 1.048 340 K CA 1.181 57.429 56.287 -0.064 0.000 0.928 340 K CB -0.555 31.886 32.500 -0.099 0.000 0.713 340 K HN 0.471 nan 8.250 nan 0.000 0.442 341 G N 1.186 109.965 108.800 -0.036 0.000 2.442 341 G HA2 -0.271 3.703 3.960 0.022 0.000 0.219 341 G HA3 -0.271 3.703 3.960 0.022 0.000 0.219 341 G C 1.498 176.407 174.900 0.014 0.000 1.141 341 G CA 1.000 46.088 45.100 -0.020 0.000 0.763 341 G HN 0.390 nan 8.290 nan 0.000 0.554 342 A N -0.418 122.461 122.820 0.099 0.000 2.238 342 A HA 0.524 4.857 4.320 0.022 0.000 0.210 342 A C 1.476 179.021 177.584 -0.066 0.000 1.179 342 A CA 1.121 53.255 52.037 0.162 0.000 0.827 342 A CB -0.344 18.938 19.000 0.471 0.000 0.856 342 A HN 1.737 nan 8.150 nan 0.000 0.488 343 G N -1.547 107.199 108.800 -0.090 0.000 3.115 343 G HA2 -0.162 3.811 3.960 0.022 0.000 0.291 343 G HA3 -0.162 3.811 3.960 0.022 0.000 0.291 343 G C -0.192 174.263 174.900 -0.742 0.000 1.012 343 G CA 0.019 44.881 45.100 -0.395 0.000 0.929 343 G HN 0.442 nan 8.290 nan 0.000 0.413 344 F N 0.499 120.293 119.950 -0.260 0.000 2.975 344 F HA 0.240 4.780 4.527 0.022 0.000 0.366 344 F C 1.736 177.522 175.800 -0.023 0.000 1.071 344 F CA 0.735 58.670 58.000 -0.110 0.000 1.102 344 F CB 0.194 39.211 39.000 0.029 0.000 1.176 344 F HN 0.612 nan 8.300 nan 0.000 0.545 345 Q N 0.612 120.458 119.800 0.077 0.000 2.179 345 Q HA -0.211 4.142 4.340 0.022 0.000 0.170 345 Q C 0.465 176.521 176.000 0.092 0.000 2.751 345 Q CA 1.787 57.626 55.803 0.060 0.000 0.600 345 Q CB -1.566 27.204 28.738 0.054 0.000 0.583 345 Q HN 0.510 nan 8.270 nan 0.000 0.584 346 G N -0.035 108.855 108.800 0.150 0.000 2.448 346 G HA2 0.585 4.558 3.960 0.022 0.000 0.324 346 G HA3 0.585 4.558 3.960 0.022 0.000 0.324 346 G C -1.650 173.361 174.900 0.185 0.000 1.203 346 G CA -0.047 45.139 45.100 0.143 0.000 0.954 346 G HN 0.155 nan 8.290 nan 0.000 0.480 347 F N 0.938 120.863 119.950 -0.043 0.000 2.588 347 F HA 0.634 5.174 4.527 0.022 0.000 0.318 347 F C -0.765 174.990 175.800 -0.075 0.000 1.155 347 F CA -0.922 57.017 58.000 -0.102 0.000 0.967 347 F CB 1.887 40.775 39.000 -0.188 0.000 1.236 347 F HN 0.339 nan 8.300 nan 0.000 0.455 348 K N 5.264 125.207 120.400 -0.761 0.000 2.464 348 K HA 0.700 5.034 4.320 0.022 0.000 0.253 348 K C -1.709 174.358 176.600 -0.888 0.000 0.933 348 K CA -1.137 54.744 56.287 -0.676 0.000 0.801 348 K CB 2.980 35.208 32.500 -0.454 0.000 1.271 348 K HN 0.339 nan 8.250 nan 0.000 0.430 349 V N 4.105 123.617 119.914 -0.670 0.000 2.347 349 V HA 0.224 4.357 4.120 0.022 0.000 0.280 349 V C 0.247 176.133 176.094 -0.347 0.000 1.021 349 V CA -0.713 61.323 62.300 -0.439 0.000 0.847 349 V CB 0.601 32.294 31.823 -0.217 0.000 0.990 349 V HN 0.721 nan 8.190 nan 0.000 0.444 350 H N 1.661 120.693 119.070 -0.064 0.000 2.965 350 H HA 0.402 4.971 4.556 0.022 0.000 0.220 350 H C 0.293 175.645 175.328 0.040 0.000 1.548 350 H CA -0.563 55.489 56.048 0.006 0.000 1.658 350 H CB 0.688 30.480 29.762 0.050 0.000 1.509 350 H HN 0.558 nan 8.280 nan 0.000 0.930 351 C N 1.566 120.980 119.300 0.190 0.000 2.657 351 C HA 0.094 4.567 4.460 0.022 0.000 0.404 351 C C 0.863 175.808 174.990 -0.076 0.000 1.291 351 C CA -0.415 58.634 59.018 0.052 0.000 2.218 351 C CB -0.852 26.911 27.740 0.039 0.000 2.687 351 C HN 0.723 nan 8.230 nan 0.000 0.634 352 N N 0.582 119.125 118.700 -0.261 0.000 2.408 352 N HA 0.567 5.320 4.740 0.022 0.000 0.280 352 N C -0.959 174.371 175.510 -0.300 0.000 1.002 352 N CA -0.315 52.410 53.050 -0.542 0.000 0.907 352 N CB 1.110 38.733 38.487 -1.440 0.000 1.161 352 N HN 0.794 nan 8.380 nan 0.000 0.488 353 A N 3.095 125.793 122.820 -0.204 0.000 2.258 353 A HA 0.484 4.817 4.320 0.022 0.000 0.316 353 A C -0.127 177.465 177.584 0.014 0.000 1.279 353 A CA -0.828 51.110 52.037 -0.165 0.000 0.876 353 A CB -0.600 18.312 19.000 -0.148 0.000 1.170 353 A HN 0.892 nan 8.150 nan 0.000 0.520 354 F N 2.182 122.132 119.950 -0.000 0.000 2.829 354 F HA -0.328 4.212 4.527 0.022 0.000 0.237 354 F C 1.202 177.047 175.800 0.076 0.000 1.017 354 F CA 0.917 58.950 58.000 0.054 0.000 0.882 354 F CB -1.128 37.948 39.000 0.126 0.000 0.795 354 F HN 1.016 nan 8.300 nan 0.000 0.848 355 N N -0.908 117.905 118.700 0.188 0.000 2.863 355 N HA -0.191 4.562 4.740 0.022 0.000 0.245 355 N C -0.307 175.315 175.510 0.186 0.000 1.001 355 N CA 1.030 54.174 53.050 0.156 0.000 0.901 355 N CB -0.367 38.236 38.487 0.193 0.000 1.124 355 N HN 0.355 nan 8.380 nan 0.000 0.582 356 T N 0.821 115.452 114.554 0.128 0.000 2.770 356 T HA 0.397 4.760 4.350 0.022 0.000 0.283 356 T C -0.720 173.968 174.700 -0.021 0.000 0.988 356 T CA -0.222 61.978 62.100 0.166 0.000 0.957 356 T CB 0.700 69.694 68.868 0.209 0.000 0.930 356 T HN 0.087 nan 8.240 nan 0.000 0.443 357 Y N 2.534 122.848 120.300 0.023 0.000 2.320 357 Y HA 0.469 5.032 4.550 0.022 0.000 0.324 357 Y C 0.516 176.336 175.900 -0.134 0.000 1.190 357 Y CA -1.227 56.847 58.100 -0.043 0.000 1.215 357 Y CB 0.797 39.230 38.460 -0.045 0.000 1.221 357 Y HN 0.375 nan 8.280 nan 0.000 0.486 358 I N 5.649 126.203 120.570 -0.026 0.000 2.339 358 I HA 0.357 4.540 4.170 0.022 0.000 0.290 358 I C -0.324 175.704 176.117 -0.148 0.000 0.994 358 I CA -0.541 60.639 61.300 -0.199 0.000 1.191 358 I CB 0.701 38.455 38.000 -0.411 0.000 1.343 358 I HN 0.656 nan 8.210 nan 0.000 0.458 359 M N 5.720 125.203 119.600 -0.196 0.000 2.572 359 M HA 0.697 5.190 4.480 0.022 0.000 0.299 359 M C -1.122 175.119 176.300 -0.099 0.000 1.205 359 M CA -0.761 54.422 55.300 -0.195 0.000 0.876 359 M CB 3.150 35.591 32.600 -0.265 0.000 1.728 359 M HN 0.465 nan 8.290 nan 0.000 0.458 360 E N 1.517 121.687 120.200 -0.050 0.000 2.212 360 E HA 0.661 5.024 4.350 0.022 0.000 0.268 360 E C -1.797 175.005 176.600 0.335 0.000 0.902 360 E CA -0.772 55.701 56.400 0.121 0.000 0.779 360 E CB 1.940 31.729 29.700 0.148 0.000 1.172 360 E HN 0.491 nan 8.360 nan 0.000 0.409 361 F N 2.593 122.499 119.950 -0.074 0.000 2.415 361 F HA 0.511 5.051 4.527 0.022 0.000 0.348 361 F C 0.390 176.277 175.800 0.145 0.000 1.119 361 F CA -1.062 56.860 58.000 -0.130 0.000 1.069 361 F CB 0.864 39.413 39.000 -0.750 0.000 1.124 361 F HN 0.650 nan 8.300 nan 0.000 0.472 362 L N 0.000 121.502 121.223 0.465 0.000 2.949 362 L HA 0.000 4.353 4.340 0.022 0.000 0.249 362 L CA 0.000 55.135 54.840 0.492 0.000 0.813 362 L CB 0.000 42.486 42.059 0.711 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502