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 2e5m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYKEPEDGE KIKFDKGKWI VPNKPVILYI EGDGIGPEIT NAAIKVINKA DATA SEQUENCE VERAYGSSRE IKWLEVYAGE KAEKLVNDRF PKETQEMLLK YRVVLKGPLE DATA SEQUENCE TPXXXXXXSV NVAIRLMLDL YANIRPVKYI EGLESPLKHP EKVDMIIFRE DATA SEQUENCE NTDDLYRGIE YPFNSEEAKK IRDFLRKELK VEIEDDTGIG IKVMSKYKTQ DATA SEQUENCE RITRLAIQYA IEHKRKKVTI MHKGNVMKYT EGAFREWAYE VALKEYRDFI DATA SEQUENCE VTEEEINQGK PDQGKIILND RIADNMFQQI IIRPEEYDII LAPNVNGDYI DATA SEQUENCE SDAAGALIGN IGMLGGANIG DEGGMFEAIH GTAPKYAGKN VANPTGIIKA DATA SEQUENCE GELMLRWMGW NEAADLIEKA INMAIRDKKV TQDIARFMGV KALGTKEYAD DATA SEQUENCE ELIKIMDTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 1.031 122.107 121.223 -0.245 0.000 2.162 2 L HA 0.348 4.446 4.340 -0.403 0.000 0.205 2 L C -0.403 176.119 176.870 -0.580 0.000 1.086 2 L CA 1.664 56.225 54.840 -0.466 0.000 0.778 2 L CB -0.114 41.492 42.059 -0.755 0.000 0.928 2 L HN 0.623 nan 8.230 nan 0.000 0.446 3 Y N -0.693 119.597 120.300 -0.018 0.000 2.429 3 Y HA 0.554 4.862 4.550 -0.403 0.000 0.342 3 Y C -0.073 175.819 175.900 -0.014 0.000 1.004 3 Y CA -1.406 56.666 58.100 -0.047 0.000 1.075 3 Y CB 0.944 39.350 38.460 -0.090 0.000 1.214 3 Y HN -0.260 nan 8.280 nan 0.000 0.455 4 K N 2.315 122.803 120.400 0.146 0.000 2.347 4 K HA 0.264 4.343 4.320 -0.403 0.000 0.262 4 K C -0.720 175.930 176.600 0.084 0.000 1.052 4 K CA -0.411 55.932 56.287 0.093 0.000 0.946 4 K CB 0.467 33.008 32.500 0.068 0.000 1.220 4 K HN 0.542 nan 8.250 nan 0.000 0.450 5 E N 4.362 124.616 120.200 0.091 0.000 2.366 5 E HA 0.022 4.130 4.350 -0.403 0.000 0.266 5 E C -1.876 174.750 176.600 0.044 0.000 1.015 5 E CA -1.588 54.854 56.400 0.071 0.000 0.906 5 E CB 0.161 29.952 29.700 0.152 0.000 0.979 5 E HN 0.333 nan 8.360 nan 0.000 0.443 6 P HA -0.086 nan 4.420 nan 0.000 0.263 6 P C -0.089 177.226 177.300 0.025 0.000 1.247 6 P CA 0.301 63.408 63.100 0.011 0.000 0.876 6 P CB 0.209 31.901 31.700 -0.014 0.000 0.928 7 E N 1.256 121.478 120.200 0.036 0.000 2.510 7 E HA -0.193 3.915 4.350 -0.403 0.000 0.202 7 E C 0.645 177.264 176.600 0.031 0.000 1.072 7 E CA 0.332 56.756 56.400 0.039 0.000 0.883 7 E CB -0.168 29.554 29.700 0.036 0.000 0.818 7 E HN 0.278 nan 8.360 nan 0.000 0.548 8 D N 0.904 121.320 120.400 0.025 0.000 2.277 8 D HA 0.060 4.459 4.640 -0.403 0.000 0.209 8 D C 0.817 177.127 176.300 0.016 0.000 0.970 8 D CA 0.882 54.895 54.000 0.022 0.000 0.874 8 D CB 0.213 41.027 40.800 0.023 0.000 0.982 8 D HN 0.220 nan 8.370 nan 0.000 0.504 9 G N -0.653 108.152 108.800 0.008 0.000 2.613 9 G HA2 0.597 4.315 3.960 -0.403 0.000 0.303 9 G HA3 0.597 4.315 3.960 -0.403 0.000 0.303 9 G C -0.726 174.191 174.900 0.027 0.000 1.312 9 G CA -0.496 44.605 45.100 0.001 0.000 1.036 9 G HN 0.090 nan 8.290 nan 0.000 0.513 10 E N -0.820 119.396 120.200 0.026 0.000 2.343 10 E HA 0.304 4.412 4.350 -0.403 0.000 0.270 10 E C -0.676 175.968 176.600 0.072 0.000 0.895 10 E CA -0.875 55.558 56.400 0.054 0.000 0.767 10 E CB 2.473 32.186 29.700 0.021 0.000 1.248 10 E HN 0.624 nan 8.360 nan 0.000 0.440 11 K N 1.688 122.159 120.400 0.119 0.000 2.202 11 K HA 0.322 4.400 4.320 -0.403 0.000 0.264 11 K C -0.301 176.269 176.600 -0.050 0.000 1.010 11 K CA -0.387 55.975 56.287 0.124 0.000 0.940 11 K CB 0.685 33.216 32.500 0.052 0.000 0.983 11 K HN 0.381 nan 8.250 nan 0.000 0.475 12 I N 2.120 122.608 120.570 -0.136 0.000 2.575 12 I HA 0.087 4.016 4.170 -0.403 0.000 0.285 12 I C 0.276 176.024 176.117 -0.615 0.000 1.085 12 I CA -0.326 60.758 61.300 -0.360 0.000 1.403 12 I CB 0.869 38.590 38.000 -0.465 0.000 1.409 12 I HN 0.602 nan 8.210 nan 0.000 0.557 13 K N 5.083 125.070 120.400 -0.688 0.000 2.295 13 K HA 0.719 4.797 4.320 -0.403 0.000 0.239 13 K C -1.507 174.493 176.600 -1.001 0.000 0.991 13 K CA -0.638 55.246 56.287 -0.672 0.000 0.845 13 K CB 1.913 34.268 32.500 -0.240 0.000 1.197 13 K HN 0.247 nan 8.250 nan 0.000 0.441 14 F N 1.004 120.917 119.950 -0.063 0.000 2.585 14 F HA 0.142 4.427 4.527 -0.402 0.000 0.319 14 F C 0.585 176.400 175.800 0.025 0.000 1.165 14 F CA -1.124 56.868 58.000 -0.013 0.000 0.949 14 F CB 1.266 40.233 39.000 -0.054 0.000 1.218 14 F HN 0.608 nan 8.300 nan 0.000 0.453 15 D N 1.804 122.321 120.400 0.196 0.000 2.197 15 D HA -0.030 4.368 4.640 -0.403 0.000 0.212 15 D C 0.052 176.443 176.300 0.152 0.000 0.963 15 D CA 0.793 54.876 54.000 0.139 0.000 0.864 15 D CB 0.122 40.980 40.800 0.097 0.000 1.009 15 D HN 0.653 nan 8.370 nan 0.000 0.479 16 K N -1.654 118.856 120.400 0.184 0.000 3.072 16 K HA 0.489 4.567 4.320 -0.403 0.000 0.216 16 K C 0.515 177.250 176.600 0.225 0.000 1.253 16 K CA -0.291 56.099 56.287 0.173 0.000 0.891 16 K CB 0.429 33.004 32.500 0.124 0.000 1.224 16 K HN 0.117 nan 8.250 nan 0.000 0.570 17 G N 1.003 109.976 108.800 0.288 0.000 2.234 17 G HA2 -0.309 3.410 3.960 -0.403 0.000 0.260 17 G HA3 -0.309 3.410 3.960 -0.403 0.000 0.260 17 G C -0.035 175.162 174.900 0.496 0.000 0.987 17 G CA 0.471 45.794 45.100 0.372 0.000 0.625 17 G HN 0.474 nan 8.290 nan 0.000 0.532 18 K N 0.195 120.850 120.400 0.425 0.000 2.156 18 K HA 0.428 4.506 4.320 -0.403 0.000 0.271 18 K C -0.652 176.262 176.600 0.523 0.000 0.995 18 K CA -0.946 55.594 56.287 0.422 0.000 0.890 18 K CB 0.484 33.123 32.500 0.232 0.000 1.073 18 K HN 0.077 nan 8.250 nan 0.000 0.454 19 W N 4.476 125.887 121.300 0.185 0.000 2.287 19 W HA 0.264 4.682 4.660 -0.403 0.000 0.313 19 W C 0.208 176.690 176.519 -0.061 0.000 1.267 19 W CA -0.660 56.715 57.345 0.051 0.000 1.201 19 W CB 0.416 29.954 29.460 0.129 0.000 1.196 19 W HN 0.199 nan 8.180 nan 0.000 0.536 20 I N 5.450 126.005 120.570 -0.025 0.000 2.371 20 I HA 0.179 4.107 4.170 -0.403 0.000 0.282 20 I C -0.346 175.719 176.117 -0.086 0.000 1.031 20 I CA -1.072 60.206 61.300 -0.036 0.000 1.180 20 I CB 0.248 38.204 38.000 -0.073 0.000 1.336 20 I HN -0.049 nan 8.210 nan 0.000 0.467 21 V N 8.767 128.683 119.914 0.004 0.000 2.472 21 V HA 0.457 4.335 4.120 -0.403 0.000 0.290 21 V C -1.922 174.203 176.094 0.052 0.000 1.037 21 V CA -1.297 60.995 62.300 -0.012 0.000 0.908 21 V CB 1.641 33.440 31.823 -0.041 0.000 0.985 21 V HN 0.562 nan 8.190 nan 0.000 0.454 22 P HA 0.406 nan 4.420 nan 0.000 0.278 22 P C 0.363 177.758 177.300 0.160 0.000 1.258 22 P CA -0.719 62.416 63.100 0.058 0.000 0.811 22 P CB 0.669 32.377 31.700 0.015 0.000 1.063 23 N N 0.284 119.055 118.700 0.119 0.000 2.512 23 N HA -0.065 4.433 4.740 -0.403 0.000 0.183 23 N C 0.022 175.628 175.510 0.160 0.000 1.073 23 N CA 1.007 54.133 53.050 0.126 0.000 0.911 23 N CB 0.026 38.511 38.487 -0.004 0.000 0.964 23 N HN 0.441 nan 8.380 nan 0.000 0.447 24 K N 0.760 121.223 120.400 0.106 0.000 3.146 24 K HA 0.231 4.309 4.320 -0.403 0.000 0.168 24 K C -2.713 173.889 176.600 0.004 0.000 1.075 24 K CA -1.227 55.097 56.287 0.061 0.000 0.843 24 K CB 2.081 34.599 32.500 0.031 0.000 1.002 24 K HN 0.028 nan 8.250 nan 0.000 0.597 25 P HA 0.061 nan 4.420 nan 0.000 0.275 25 P C 0.044 177.231 177.300 -0.188 0.000 1.227 25 P CA -0.275 62.755 63.100 -0.117 0.000 0.781 25 P CB 1.341 32.918 31.700 -0.205 0.000 0.906 26 V N 5.466 125.277 119.914 -0.171 0.000 2.498 26 V HA 0.260 4.139 4.120 -0.403 0.000 0.279 26 V C 0.788 176.707 176.094 -0.293 0.000 1.048 26 V CA -0.081 62.044 62.300 -0.292 0.000 0.967 26 V CB 0.366 31.885 31.823 -0.506 0.000 0.988 26 V HN 0.420 nan 8.190 nan 0.000 0.473 27 I N 5.361 125.746 120.570 -0.309 0.000 2.582 27 I HA 0.375 4.303 4.170 -0.403 0.000 0.292 27 I C -0.865 175.253 176.117 0.001 0.000 1.066 27 I CA -0.760 60.425 61.300 -0.192 0.000 1.053 27 I CB 2.069 39.841 38.000 -0.380 0.000 1.241 27 I HN 0.345 nan 8.210 nan 0.000 0.421 28 L N 6.349 127.606 121.223 0.056 0.000 2.421 28 L HA 0.463 4.561 4.340 -0.403 0.000 0.263 28 L C -0.658 176.390 176.870 0.296 0.000 1.122 28 L CA -0.313 54.568 54.840 0.067 0.000 0.804 28 L CB 0.662 42.710 42.059 -0.017 0.000 1.150 28 L HN 0.489 nan 8.230 nan 0.000 0.457 29 Y N -0.389 119.975 120.300 0.107 0.000 2.552 29 Y HA 0.762 5.070 4.550 -0.403 0.000 0.337 29 Y C -1.399 174.527 175.900 0.043 0.000 1.094 29 Y CA -1.475 56.694 58.100 0.115 0.000 1.028 29 Y CB 0.896 39.430 38.460 0.122 0.000 1.321 29 Y HN 0.373 nan 8.280 nan 0.000 0.456 30 I N 4.093 124.777 120.570 0.191 0.000 2.410 30 I HA 0.301 4.229 4.170 -0.403 0.000 0.286 30 I C 0.663 176.912 176.117 0.221 0.000 1.009 30 I CA -0.495 60.877 61.300 0.121 0.000 1.111 30 I CB 2.036 40.103 38.000 0.111 0.000 1.262 30 I HN 0.872 nan 8.210 nan 0.000 0.443 31 E N 4.253 124.596 120.200 0.238 0.000 2.070 31 E HA -0.058 4.050 4.350 -0.403 0.000 0.197 31 E C 1.053 177.743 176.600 0.149 0.000 1.004 31 E CA 1.205 57.735 56.400 0.217 0.000 0.805 31 E CB 0.019 29.840 29.700 0.202 0.000 0.744 31 E HN 0.920 nan 8.360 nan 0.000 0.451 32 G N 0.597 109.477 108.800 0.134 0.000 2.592 32 G HA2 -0.126 3.592 3.960 -0.403 0.000 0.684 32 G HA3 -0.126 3.592 3.960 -0.403 0.000 0.684 32 G C -1.381 173.575 174.900 0.093 0.000 1.291 32 G CA -0.374 44.790 45.100 0.107 0.000 0.891 32 G HN 0.065 nan 8.290 nan 0.000 0.544 33 D N 0.228 120.676 120.400 0.079 0.000 2.332 33 D HA 0.658 5.056 4.640 -0.403 0.000 0.252 33 D C 1.369 177.706 176.300 0.062 0.000 1.050 33 D CA 1.329 55.367 54.000 0.063 0.000 0.970 33 D CB 0.926 41.755 40.800 0.049 0.000 1.141 33 D HN 1.746 nan 8.370 nan 0.000 0.485 34 G N 1.011 109.839 108.800 0.047 0.000 2.629 34 G HA2 -0.350 3.368 3.960 -0.403 0.000 0.313 34 G HA3 -0.350 3.368 3.960 -0.403 0.000 0.313 34 G C 1.217 176.152 174.900 0.058 0.000 1.217 34 G CA 0.690 45.816 45.100 0.043 0.000 0.994 34 G HN 0.715 nan 8.290 nan 0.000 0.549 35 I N 0.646 121.257 120.570 0.067 0.000 2.916 35 I HA 0.238 4.167 4.170 -0.403 0.000 0.267 35 I C 2.437 178.607 176.117 0.088 0.000 1.263 35 I CA 1.636 62.981 61.300 0.076 0.000 1.471 35 I CB -1.073 36.968 38.000 0.069 0.000 1.089 35 I HN 0.708 nan 8.210 nan 0.000 0.468 36 G N 2.815 111.675 108.800 0.101 0.000 2.681 36 G HA2 -0.258 3.460 3.960 -0.403 0.000 0.220 36 G HA3 -0.258 3.460 3.960 -0.403 0.000 0.220 36 G C -0.401 174.553 174.900 0.091 0.000 1.210 36 G CA 1.616 46.781 45.100 0.108 0.000 0.783 36 G HN 0.388 nan 8.290 nan 0.000 0.609 37 P HA -0.079 nan 4.420 nan 0.000 0.215 37 P C 1.711 179.037 177.300 0.044 0.000 1.163 37 P CA 1.756 64.900 63.100 0.074 0.000 0.894 37 P CB -0.084 31.659 31.700 0.070 0.000 0.791 38 E N -0.599 119.627 120.200 0.044 0.000 2.031 38 E HA -0.173 3.935 4.350 -0.403 0.000 0.193 38 E C 2.035 178.650 176.600 0.025 0.000 0.994 38 E CA 1.372 57.790 56.400 0.030 0.000 0.800 38 E CB -0.623 29.098 29.700 0.035 0.000 0.752 38 E HN 0.346 nan 8.360 nan 0.000 0.447 39 I N -1.387 119.211 120.570 0.047 0.000 2.439 39 I HA -0.116 3.812 4.170 -0.403 0.000 0.251 39 I C 2.051 178.178 176.117 0.017 0.000 1.139 39 I CA 1.105 62.438 61.300 0.056 0.000 1.438 39 I CB -0.420 37.648 38.000 0.113 0.000 1.085 39 I HN -0.095 nan 8.210 nan 0.000 0.427 40 T N 1.586 116.140 114.554 0.001 0.000 2.812 40 T HA -0.057 4.051 4.350 -0.403 0.000 0.264 40 T C 1.790 176.363 174.700 -0.211 0.000 1.042 40 T CA 1.571 63.626 62.100 -0.074 0.000 1.140 40 T CB -0.375 68.482 68.868 -0.018 0.000 0.870 40 T HN 0.393 nan 8.240 nan 0.000 0.445 41 N N 1.437 120.035 118.700 -0.170 0.000 2.244 41 N HA 0.009 4.507 4.740 -0.403 0.000 0.183 41 N C 2.114 177.505 175.510 -0.198 0.000 1.016 41 N CA 1.145 54.054 53.050 -0.234 0.000 0.866 41 N CB -0.395 38.019 38.487 -0.123 0.000 0.980 41 N HN 0.406 nan 8.380 nan 0.000 0.430 42 A N 1.231 123.984 122.820 -0.111 0.000 1.877 42 A HA 0.004 4.083 4.320 -0.403 0.000 0.216 42 A C 2.418 179.943 177.584 -0.099 0.000 1.186 42 A CA 1.920 53.912 52.037 -0.075 0.000 0.620 42 A CB -0.852 18.142 19.000 -0.010 0.000 0.822 42 A HN 0.304 nan 8.150 nan 0.000 0.443 43 A N -0.022 122.735 122.820 -0.105 0.000 1.883 43 A HA -0.126 3.952 4.320 -0.403 0.000 0.217 43 A C 2.124 179.610 177.584 -0.163 0.000 1.186 43 A CA 1.609 53.588 52.037 -0.097 0.000 0.624 43 A CB -0.691 18.265 19.000 -0.073 0.000 0.822 43 A HN 0.501 nan 8.150 nan 0.000 0.444 44 I N -0.672 119.674 120.570 -0.372 0.000 2.264 44 I HA -0.289 3.639 4.170 -0.403 0.000 0.248 44 I C 2.567 178.527 176.117 -0.261 0.000 1.111 44 I CA 1.897 62.835 61.300 -0.602 0.000 1.382 44 I CB -0.220 37.072 38.000 -1.181 0.000 1.060 44 I HN 0.400 nan 8.210 nan 0.000 0.418 45 K N 0.745 121.027 120.400 -0.198 0.000 2.025 45 K HA -0.134 3.944 4.320 -0.403 0.000 0.207 45 K C 2.076 178.654 176.600 -0.036 0.000 1.049 45 K CA 1.292 57.523 56.287 -0.094 0.000 0.933 45 K CB 0.080 32.526 32.500 -0.090 0.000 0.714 45 K HN 0.089 nan 8.250 nan 0.000 0.438 46 V N 1.660 121.547 119.914 -0.045 0.000 2.343 46 V HA -0.251 3.627 4.120 -0.403 0.000 0.247 46 V C 2.223 178.336 176.094 0.031 0.000 1.051 46 V CA 1.661 63.946 62.300 -0.024 0.000 1.036 46 V CB -0.371 31.425 31.823 -0.045 0.000 0.654 46 V HN 0.316 nan 8.190 nan 0.000 0.451 47 I N 0.466 121.082 120.570 0.078 0.000 2.179 47 I HA -0.216 3.713 4.170 -0.403 0.000 0.242 47 I C 2.414 178.654 176.117 0.207 0.000 1.088 47 I CA 1.456 62.861 61.300 0.175 0.000 1.357 47 I CB -0.583 37.608 38.000 0.317 0.000 1.051 47 I HN 0.343 nan 8.210 nan 0.000 0.409 48 N N 0.954 119.786 118.700 0.219 0.000 2.069 48 N HA -0.194 4.304 4.740 -0.403 0.000 0.191 48 N C 1.868 177.449 175.510 0.117 0.000 1.031 48 N CA 1.113 54.289 53.050 0.211 0.000 0.852 48 N CB -0.386 38.225 38.487 0.207 0.000 1.018 48 N HN 0.184 nan 8.380 nan 0.000 0.423 49 K N 1.397 121.837 120.400 0.066 0.000 2.063 49 K HA 0.022 4.101 4.320 -0.403 0.000 0.208 49 K C 1.770 178.375 176.600 0.008 0.000 1.048 49 K CA 1.129 57.430 56.287 0.023 0.000 0.928 49 K CB -0.453 32.046 32.500 -0.003 0.000 0.713 49 K HN 0.143 nan 8.250 nan 0.000 0.442 50 A N 0.444 123.278 122.820 0.023 0.000 1.933 50 A HA -0.108 3.970 4.320 -0.403 0.000 0.218 50 A C 2.433 180.001 177.584 -0.026 0.000 1.175 50 A CA 1.686 53.722 52.037 -0.003 0.000 0.628 50 A CB -0.538 18.481 19.000 0.032 0.000 0.814 50 A HN 0.122 nan 8.150 nan 0.000 0.444 51 V N 0.038 119.996 119.914 0.073 0.000 2.358 51 V HA -0.214 3.665 4.120 -0.403 0.000 0.246 51 V C 2.541 178.644 176.094 0.015 0.000 1.047 51 V CA 2.129 64.502 62.300 0.123 0.000 1.035 51 V CB -0.568 31.424 31.823 0.282 0.000 0.658 51 V HN 0.738 nan 8.190 nan 0.000 0.452 52 E N -0.003 120.208 120.200 0.018 0.000 2.152 52 E HA -0.197 3.911 4.350 -0.403 0.000 0.192 52 E C 2.373 178.930 176.600 -0.072 0.000 0.983 52 E CA 0.549 56.946 56.400 -0.006 0.000 0.818 52 E CB 0.010 29.720 29.700 0.017 0.000 0.758 52 E HN 0.247 nan 8.360 nan 0.000 0.467 53 R N 0.017 120.458 120.500 -0.099 0.000 2.189 53 R HA 0.030 4.129 4.340 -0.403 0.000 0.218 53 R C 1.651 177.822 176.300 -0.216 0.000 1.074 53 R CA 1.043 57.069 56.100 -0.123 0.000 0.991 53 R CB -0.180 30.061 30.300 -0.097 0.000 0.883 53 R HN 0.221 nan 8.270 nan 0.000 0.457 54 A N -1.408 121.176 122.820 -0.394 0.000 2.014 54 A HA 0.047 4.125 4.320 -0.403 0.000 0.210 54 A C 0.595 177.699 177.584 -0.800 0.000 1.188 54 A CA 0.397 52.012 52.037 -0.704 0.000 0.731 54 A CB 0.167 18.496 19.000 -1.119 0.000 0.858 54 A HN 0.277 nan 8.150 nan 0.000 0.464 55 Y N -1.055 119.162 120.300 -0.137 0.000 2.626 55 Y HA 0.438 4.747 4.550 -0.403 0.000 0.248 55 Y C 1.603 177.430 175.900 -0.122 0.000 1.147 55 Y CA -0.580 57.417 58.100 -0.172 0.000 1.219 55 Y CB -0.343 37.937 38.460 -0.299 0.000 1.279 55 Y HN 0.427 nan 8.280 nan 0.000 0.541 56 G N 1.542 110.334 108.800 -0.013 0.000 2.596 56 G HA2 -0.380 3.338 3.960 -0.403 0.000 0.295 56 G HA3 -0.380 3.338 3.960 -0.403 0.000 0.295 56 G C 1.202 176.112 174.900 0.016 0.000 1.240 56 G CA 0.896 45.992 45.100 -0.006 0.000 0.985 56 G HN 0.680 nan 8.290 nan 0.000 0.555 57 S N -0.228 115.478 115.700 0.010 0.000 2.577 57 S HA 0.340 4.569 4.470 -0.403 0.000 0.219 57 S C 2.058 176.657 174.600 -0.001 0.000 0.962 57 S CA 1.168 59.375 58.200 0.012 0.000 0.921 57 S CB 0.267 63.473 63.200 0.010 0.000 0.789 57 S HN 1.987 nan 8.310 nan 0.000 0.497 58 S N 0.956 116.649 115.700 -0.012 0.000 2.555 58 S HA 0.204 4.433 4.470 -0.403 0.000 0.230 58 S C 0.613 175.151 174.600 -0.102 0.000 0.978 58 S CA -0.382 57.788 58.200 -0.049 0.000 0.934 58 S CB -0.175 62.990 63.200 -0.058 0.000 0.766 58 S HN 0.548 nan 8.310 nan 0.000 0.533 59 R N 0.113 120.556 120.500 -0.095 0.000 2.626 59 R HA 0.603 4.701 4.340 -0.403 0.000 0.274 59 R C -1.562 174.741 176.300 0.006 0.000 1.031 59 R CA -0.456 55.549 56.100 -0.158 0.000 0.898 59 R CB 1.908 31.830 30.300 -0.631 0.000 1.222 59 R HN 0.395 nan 8.270 nan 0.000 0.455 60 E N 3.413 123.675 120.200 0.104 0.000 2.397 60 E HA 0.183 4.291 4.350 -0.403 0.000 0.293 60 E C -1.247 175.412 176.600 0.098 0.000 0.930 60 E CA -0.500 55.973 56.400 0.122 0.000 0.793 60 E CB 1.508 31.252 29.700 0.073 0.000 1.259 60 E HN 0.492 nan 8.360 nan 0.000 0.406 61 I N 4.291 124.871 120.570 0.017 0.000 2.452 61 I HA 0.107 4.036 4.170 -0.403 0.000 0.287 61 I C 0.261 176.170 176.117 -0.346 0.000 1.079 61 I CA -0.200 60.919 61.300 -0.302 0.000 1.387 61 I CB 0.524 38.086 38.000 -0.730 0.000 1.404 61 I HN 0.182 nan 8.210 nan 0.000 0.522 62 K N 7.142 127.380 120.400 -0.270 0.000 2.180 62 K HA 0.149 4.227 4.320 -0.403 0.000 0.250 62 K C -0.947 175.572 176.600 -0.135 0.000 1.135 62 K CA -0.314 55.894 56.287 -0.133 0.000 1.037 62 K CB -0.080 32.368 32.500 -0.086 0.000 1.624 62 K HN 0.365 nan 8.250 nan 0.000 0.382 63 W N 2.877 124.193 121.300 0.026 0.000 2.257 63 W HA 0.033 4.451 4.660 -0.403 0.000 0.337 63 W C 0.720 177.273 176.519 0.057 0.000 1.321 63 W CA -0.354 57.045 57.345 0.090 0.000 1.267 63 W CB 0.413 29.976 29.460 0.170 0.000 1.187 63 W HN 0.158 nan 8.180 nan 0.000 0.565 64 L N 4.553 125.921 121.223 0.242 0.000 2.415 64 L HA 0.309 4.407 4.340 -0.403 0.000 0.268 64 L C -0.351 176.345 176.870 -0.289 0.000 0.984 64 L CA -0.649 54.160 54.840 -0.051 0.000 0.853 64 L CB 1.139 43.050 42.059 -0.246 0.000 1.215 64 L HN 0.593 nan 8.230 nan 0.000 0.419 65 E N 4.169 124.053 120.200 -0.527 0.000 2.338 65 E HA 0.498 4.606 4.350 -0.403 0.000 0.272 65 E C -1.075 175.042 176.600 -0.804 0.000 1.029 65 E CA -0.452 55.308 56.400 -1.066 0.000 0.872 65 E CB 1.479 30.585 29.700 -0.991 0.000 1.015 65 E HN 0.504 nan 8.360 nan 0.000 0.417 66 V N 1.588 121.038 119.914 -0.774 0.000 3.001 66 V HA 0.512 4.390 4.120 -0.403 0.000 0.314 66 V C -1.155 174.702 176.094 -0.395 0.000 1.099 66 V CA -1.031 60.740 62.300 -0.882 0.000 0.989 66 V CB 1.061 32.411 31.823 -0.789 0.000 1.040 66 V HN 0.632 nan 8.190 nan 0.000 0.434 67 Y N 1.401 121.788 120.300 0.144 0.000 2.342 67 Y HA 0.859 5.167 4.550 -0.403 0.000 0.334 67 Y C 0.499 176.495 175.900 0.160 0.000 1.067 67 Y CA -0.222 57.970 58.100 0.152 0.000 1.128 67 Y CB 1.941 40.511 38.460 0.184 0.000 1.200 67 Y HN 1.119 nan 8.280 nan 0.000 0.464 68 A N 2.029 125.037 122.820 0.314 0.000 2.566 68 A HA 0.781 4.859 4.320 -0.403 0.000 0.297 68 A C -0.000 177.695 177.584 0.186 0.000 1.059 68 A CA -0.108 52.099 52.037 0.282 0.000 0.691 68 A CB 1.068 20.243 19.000 0.291 0.000 1.282 68 A HN 1.386 nan 8.150 nan 0.000 0.401 69 G N 0.944 109.834 108.800 0.149 0.000 2.499 69 G HA2 -0.170 3.548 3.960 -0.403 0.000 0.232 69 G HA3 -0.170 3.548 3.960 -0.403 0.000 0.232 69 G C 0.566 175.512 174.900 0.076 0.000 1.251 69 G CA 0.568 45.721 45.100 0.090 0.000 0.917 69 G HN 0.944 nan 8.290 nan 0.000 0.580 70 E N 0.215 120.447 120.200 0.054 0.000 2.118 70 E HA -0.147 3.962 4.350 -0.403 0.000 0.195 70 E C 2.398 179.012 176.600 0.023 0.000 0.992 70 E CA 1.383 57.804 56.400 0.035 0.000 0.804 70 E CB -0.068 29.648 29.700 0.027 0.000 0.741 70 E HN 0.472 nan 8.360 nan 0.000 0.458 71 K N 0.647 121.066 120.400 0.031 0.000 2.097 71 K HA -0.095 3.983 4.320 -0.403 0.000 0.205 71 K C 2.112 178.680 176.600 -0.054 0.000 1.050 71 K CA 1.023 57.300 56.287 -0.016 0.000 0.938 71 K CB -0.037 32.468 32.500 0.008 0.000 0.718 71 K HN 0.071 nan 8.250 nan 0.000 0.442 72 A N 1.304 124.147 122.820 0.038 0.000 1.930 72 A HA -0.162 3.917 4.320 -0.403 0.000 0.217 72 A C 1.792 179.396 177.584 0.032 0.000 1.175 72 A CA 1.500 53.578 52.037 0.069 0.000 0.627 72 A CB -0.387 18.728 19.000 0.192 0.000 0.815 72 A HN 0.439 nan 8.150 nan 0.000 0.443 73 E N -0.026 120.196 120.200 0.036 0.000 2.051 73 E HA -0.195 3.913 4.350 -0.403 0.000 0.192 73 E C 2.014 178.612 176.600 -0.004 0.000 0.991 73 E CA 1.469 57.883 56.400 0.024 0.000 0.799 73 E CB -0.166 29.550 29.700 0.027 0.000 0.748 73 E HN 0.587 nan 8.360 nan 0.000 0.449 74 K N 0.397 120.784 120.400 -0.021 0.000 2.148 74 K HA -0.069 4.009 4.320 -0.403 0.000 0.204 74 K C 2.126 178.690 176.600 -0.060 0.000 1.050 74 K CA 0.748 57.013 56.287 -0.037 0.000 0.942 74 K CB 0.058 32.535 32.500 -0.040 0.000 0.724 74 K HN 0.102 nan 8.250 nan 0.000 0.446 75 L N 0.079 121.244 121.223 -0.096 0.000 2.084 75 L HA -0.058 4.040 4.340 -0.403 0.000 0.202 75 L C 1.821 178.645 176.870 -0.076 0.000 1.074 75 L CA 0.851 55.614 54.840 -0.129 0.000 0.757 75 L CB 0.100 41.995 42.059 -0.272 0.000 0.918 75 L HN 0.067 nan 8.230 nan 0.000 0.444 76 V N -4.895 114.992 119.914 -0.045 0.000 3.253 76 V HA 0.324 4.203 4.120 -0.403 0.000 0.320 76 V C 0.419 176.513 176.094 0.000 0.000 1.442 76 V CA -0.209 62.080 62.300 -0.017 0.000 1.097 76 V CB -0.175 31.648 31.823 -0.001 0.000 1.008 76 V HN 0.591 nan 8.190 nan 0.000 0.463 77 N N 1.387 120.087 118.700 0.001 0.000 2.740 77 N HA -0.204 4.295 4.740 -0.403 0.000 0.248 77 N C -0.689 174.838 175.510 0.027 0.000 1.062 77 N CA 1.351 54.408 53.050 0.011 0.000 0.704 77 N CB -1.129 37.361 38.487 0.005 0.000 0.968 77 N HN 0.920 nan 8.380 nan 0.000 0.547 78 D N -1.065 119.361 120.400 0.044 0.000 2.861 78 D HA 0.216 4.614 4.640 -0.403 0.000 0.216 78 D C 0.919 177.283 176.300 0.106 0.000 1.323 78 D CA -0.553 53.489 54.000 0.070 0.000 0.917 78 D CB 0.825 41.665 40.800 0.066 0.000 1.582 78 D HN 0.192 nan 8.370 nan 0.000 0.576 79 R N 2.822 123.396 120.500 0.123 0.000 2.235 79 R HA 0.004 4.102 4.340 -0.403 0.000 0.213 79 R C 0.090 176.559 176.300 0.281 0.000 1.059 79 R CA 0.534 56.726 56.100 0.153 0.000 0.997 79 R CB -0.350 30.012 30.300 0.104 0.000 0.884 79 R HN 0.324 nan 8.270 nan 0.000 0.462 80 F N 3.374 123.359 119.950 0.058 0.000 2.708 80 F HA 0.453 4.739 4.527 -0.402 0.000 0.344 80 F C -2.556 173.285 175.800 0.070 0.000 1.447 80 F CA -3.782 54.255 58.000 0.063 0.000 1.140 80 F CB 1.032 40.057 39.000 0.042 0.000 1.657 80 F HN -0.123 nan 8.300 nan 0.000 0.598 81 P HA -0.048 nan 4.420 nan 0.000 0.266 81 P C 0.493 177.714 177.300 -0.132 0.000 1.193 81 P CA 0.067 63.163 63.100 -0.006 0.000 0.770 81 P CB 1.009 32.756 31.700 0.078 0.000 0.836 82 K N 2.634 122.983 120.400 -0.085 0.000 2.103 82 K HA -0.177 3.902 4.320 -0.403 0.000 0.207 82 K C 1.790 178.342 176.600 -0.079 0.000 1.048 82 K CA 1.716 57.941 56.287 -0.102 0.000 0.930 82 K CB -0.357 32.113 32.500 -0.050 0.000 0.716 82 K HN 0.568 nan 8.250 nan 0.000 0.444 83 E N 0.187 120.388 120.200 0.001 0.000 2.106 83 E HA -0.106 4.002 4.350 -0.403 0.000 0.192 83 E C 1.911 178.600 176.600 0.148 0.000 0.984 83 E CA 1.262 57.724 56.400 0.103 0.000 0.806 83 E CB -0.067 29.712 29.700 0.133 0.000 0.750 83 E HN 0.287 nan 8.360 nan 0.000 0.458 84 T N 1.348 115.963 114.554 0.102 0.000 2.708 84 T HA -0.192 3.917 4.350 -0.403 0.000 0.266 84 T C 1.823 176.389 174.700 -0.223 0.000 1.037 84 T CA 1.199 63.252 62.100 -0.078 0.000 1.146 84 T CB -0.173 68.634 68.868 -0.102 0.000 0.865 84 T HN 0.218 nan 8.240 nan 0.000 0.435 85 Q N 0.646 120.221 119.800 -0.375 0.000 2.135 85 Q HA -0.162 3.937 4.340 -0.403 0.000 0.204 85 Q C 2.342 178.254 176.000 -0.146 0.000 0.981 85 Q CA 1.374 56.968 55.803 -0.348 0.000 0.856 85 Q CB -0.210 28.303 28.738 -0.375 0.000 0.902 85 Q HN 0.665 nan 8.270 nan 0.000 0.425 86 E N 0.064 120.205 120.200 -0.097 0.000 2.072 86 E HA -0.128 3.980 4.350 -0.403 0.000 0.191 86 E C 1.998 178.572 176.600 -0.044 0.000 0.985 86 E CA 0.818 57.185 56.400 -0.054 0.000 0.801 86 E CB 0.016 29.702 29.700 -0.023 0.000 0.750 86 E HN 0.311 nan 8.360 nan 0.000 0.452 87 M N 0.411 119.997 119.600 -0.023 0.000 2.229 87 M HA -0.083 4.155 4.480 -0.403 0.000 0.264 87 M C 2.303 178.637 176.300 0.057 0.000 1.063 87 M CA 1.201 56.527 55.300 0.043 0.000 1.114 87 M CB -0.719 31.849 32.600 -0.053 0.000 1.387 87 M HN 0.152 nan 8.290 nan 0.000 0.420 88 L N -0.407 120.812 121.223 -0.007 0.000 2.056 88 L HA -0.168 3.930 4.340 -0.403 0.000 0.207 88 L C 2.367 179.236 176.870 -0.001 0.000 1.078 88 L CA 0.889 55.741 54.840 0.020 0.000 0.749 88 L CB -0.547 41.532 42.059 0.033 0.000 0.901 88 L HN 0.231 nan 8.230 nan 0.000 0.433 89 L N -0.362 120.840 121.223 -0.035 0.000 2.217 89 L HA -0.179 3.919 4.340 -0.403 0.000 0.211 89 L C 2.593 179.409 176.870 -0.090 0.000 1.107 89 L CA 1.038 55.845 54.840 -0.055 0.000 0.783 89 L CB -0.311 41.715 42.059 -0.055 0.000 0.919 89 L HN 0.259 nan 8.230 nan 0.000 0.442 90 K N -0.399 119.917 120.400 -0.140 0.000 2.067 90 K HA -0.113 3.966 4.320 -0.403 0.000 0.203 90 K C 1.901 178.271 176.600 -0.382 0.000 1.048 90 K CA 1.185 57.291 56.287 -0.302 0.000 0.954 90 K CB -0.017 32.212 32.500 -0.451 0.000 0.737 90 K HN 0.151 nan 8.250 nan 0.000 0.444 91 Y N 0.162 120.444 120.300 -0.031 0.000 2.503 91 Y HA 0.197 4.506 4.550 -0.403 0.000 0.277 91 Y C 0.645 176.538 175.900 -0.011 0.000 1.102 91 Y CA 0.195 58.276 58.100 -0.031 0.000 1.261 91 Y CB 0.476 38.906 38.460 -0.049 0.000 1.096 91 Y HN 0.008 nan 8.280 nan 0.000 0.546 92 R N -0.841 119.722 120.500 0.105 0.000 4.018 92 R HA -0.182 3.916 4.340 -0.403 0.000 0.353 92 R C -0.814 175.521 176.300 0.058 0.000 1.214 92 R CA 0.795 56.922 56.100 0.044 0.000 1.059 92 R CB -2.572 27.722 30.300 -0.009 0.000 1.512 92 R HN 0.085 nan 8.270 nan 0.000 0.566 93 V N 1.238 121.218 119.914 0.110 0.000 2.444 93 V HA 0.571 4.449 4.120 -0.403 0.000 0.294 93 V C -0.033 176.181 176.094 0.200 0.000 1.022 93 V CA -0.665 61.739 62.300 0.174 0.000 0.850 93 V CB 2.201 34.104 31.823 0.134 0.000 0.992 93 V HN -0.000 nan 8.190 nan 0.000 0.426 94 V N 5.677 125.759 119.914 0.279 0.000 2.808 94 V HA 0.498 4.376 4.120 -0.403 0.000 0.308 94 V C -0.961 175.349 176.094 0.360 0.000 1.099 94 V CA -0.671 61.787 62.300 0.263 0.000 0.920 94 V CB 2.236 34.159 31.823 0.166 0.000 1.014 94 V HN 0.690 nan 8.190 nan 0.000 0.425 95 L N 5.466 126.906 121.223 0.360 0.000 2.276 95 L HA 0.715 4.813 4.340 -0.403 0.000 0.286 95 L C -0.268 176.758 176.870 0.259 0.000 1.024 95 L CA -0.004 55.039 54.840 0.339 0.000 0.826 95 L CB 0.855 43.127 42.059 0.355 0.000 1.211 95 L HN 0.795 nan 8.230 nan 0.000 0.422 96 K N 3.593 124.103 120.400 0.183 0.000 2.378 96 K HA 0.864 4.942 4.320 -0.403 0.000 0.252 96 K C 0.065 176.721 176.600 0.094 0.000 0.931 96 K CA -0.691 55.680 56.287 0.140 0.000 0.794 96 K CB 1.594 34.158 32.500 0.106 0.000 1.181 96 K HN 0.561 nan 8.250 nan 0.000 0.425 97 G N 2.117 110.979 108.800 0.103 0.000 2.683 97 G HA2 0.239 3.957 3.960 -0.403 0.000 0.260 97 G HA3 0.239 3.957 3.960 -0.403 0.000 0.260 97 G C -2.174 172.766 174.900 0.066 0.000 1.238 97 G CA -1.313 43.838 45.100 0.084 0.000 0.934 97 G HN 0.586 nan 8.290 nan 0.000 0.534 98 P HA 0.191 nan 4.420 nan 0.000 0.271 98 P C -0.737 176.604 177.300 0.068 0.000 1.216 98 P CA 0.176 63.324 63.100 0.078 0.000 0.771 98 P CB 1.045 32.845 31.700 0.168 0.000 0.864 99 L N 2.570 123.817 121.223 0.040 0.000 2.362 99 L HA 0.415 4.513 4.340 -0.403 0.000 0.275 99 L C 0.842 177.723 176.870 0.019 0.000 0.998 99 L CA -0.750 54.108 54.840 0.028 0.000 0.820 99 L CB 2.030 44.092 42.059 0.005 0.000 1.270 99 L HN 0.314 nan 8.230 nan 0.000 0.415 100 E N 1.089 121.301 120.200 0.021 0.000 2.319 100 E HA 0.461 4.570 4.350 -0.403 0.000 0.268 100 E C -0.680 175.921 176.600 0.002 0.000 1.050 100 E CA -0.225 56.182 56.400 0.013 0.000 0.878 100 E CB 2.058 31.767 29.700 0.015 0.000 1.066 100 E HN 0.468 nan 8.360 nan 0.000 0.406 101 T N 2.327 116.880 114.554 -0.001 0.000 3.041 101 T HA 0.452 4.561 4.350 -0.403 0.000 0.321 101 T C -2.522 172.175 174.700 -0.005 0.000 1.184 101 T CA -1.116 60.979 62.100 -0.007 0.000 1.050 101 T CB 1.221 70.078 68.868 -0.018 0.000 1.159 101 T HN 0.444 nan 8.240 nan 0.000 0.469 110 V N 5.034 124.792 119.914 -0.260 0.000 2.332 110 V HA -0.182 3.696 4.120 -0.403 0.000 0.248 110 V C 2.407 178.275 176.094 -0.378 0.000 1.055 110 V CA 2.294 64.306 62.300 -0.481 0.000 1.038 110 V CB -0.711 30.901 31.823 -0.352 0.000 0.651 110 V HN 0.836 nan 8.190 nan 0.000 0.450 111 N N 0.363 118.939 118.700 -0.207 0.000 2.069 111 N HA -0.140 4.358 4.740 -0.403 0.000 0.191 111 N C 1.813 177.236 175.510 -0.146 0.000 1.031 111 N CA 1.577 54.537 53.050 -0.150 0.000 0.852 111 N CB -0.678 37.748 38.487 -0.102 0.000 1.018 111 N HN 0.399 nan 8.380 nan 0.000 0.423 112 V N 1.750 121.584 119.914 -0.134 0.000 2.261 112 V HA -0.209 3.669 4.120 -0.403 0.000 0.246 112 V C 2.520 178.550 176.094 -0.107 0.000 1.047 112 V CA 1.868 64.107 62.300 -0.100 0.000 1.015 112 V CB -1.115 30.664 31.823 -0.072 0.000 0.642 112 V HN 0.310 nan 8.190 nan 0.000 0.446 113 A N -0.018 122.705 122.820 -0.163 0.000 1.892 113 A HA -0.223 3.855 4.320 -0.403 0.000 0.218 113 A C 2.201 179.754 177.584 -0.052 0.000 1.188 113 A CA 2.236 54.200 52.037 -0.122 0.000 0.631 113 A CB -0.627 18.221 19.000 -0.253 0.000 0.822 113 A HN 0.507 nan 8.150 nan 0.000 0.447 114 I N -1.160 119.338 120.570 -0.120 0.000 2.127 114 I HA -0.305 3.624 4.170 -0.403 0.000 0.241 114 I C 2.819 178.920 176.117 -0.027 0.000 1.075 114 I CA 1.762 63.063 61.300 0.001 0.000 1.334 114 I CB -0.445 37.541 38.000 -0.023 0.000 1.040 114 I HN 0.312 nan 8.210 nan 0.000 0.405 115 R N 0.518 120.973 120.500 -0.074 0.000 2.103 115 R HA -0.173 3.926 4.340 -0.403 0.000 0.242 115 R C 2.293 178.560 176.300 -0.055 0.000 1.142 115 R CA 1.393 57.440 56.100 -0.089 0.000 0.960 115 R CB -0.325 29.912 30.300 -0.105 0.000 0.858 115 R HN 0.373 nan 8.270 nan 0.000 0.439 116 L N 0.432 121.637 121.223 -0.031 0.000 2.072 116 L HA -0.098 4.000 4.340 -0.403 0.000 0.205 116 L C 2.645 179.520 176.870 0.008 0.000 1.079 116 L CA 1.040 55.877 54.840 -0.006 0.000 0.752 116 L CB -0.402 41.659 42.059 0.002 0.000 0.906 116 L HN 0.310 nan 8.230 nan 0.000 0.436 117 M N -1.226 118.389 119.600 0.026 0.000 2.394 117 M HA -0.092 4.146 4.480 -0.403 0.000 0.264 117 M C 1.497 177.798 176.300 0.000 0.000 1.073 117 M CA 1.756 57.075 55.300 0.033 0.000 1.111 117 M CB -0.147 32.502 32.600 0.081 0.000 1.401 117 M HN 0.161 nan 8.290 nan 0.000 0.448 118 L N 0.335 121.545 121.223 -0.021 0.000 2.693 118 L HA 0.184 4.283 4.340 -0.403 0.000 0.235 118 L C -0.013 176.812 176.870 -0.074 0.000 1.127 118 L CA -0.181 54.621 54.840 -0.064 0.000 0.914 118 L CB -0.173 41.837 42.059 -0.081 0.000 1.193 118 L HN 0.320 nan 8.230 nan 0.000 0.502 119 D N 1.734 122.112 120.400 -0.036 0.000 2.697 119 D HA -0.216 4.182 4.640 -0.403 0.000 0.235 119 D C -0.231 176.052 176.300 -0.028 0.000 1.167 119 D CA 0.540 54.542 54.000 0.004 0.000 0.656 119 D CB -0.931 39.900 40.800 0.052 0.000 1.025 119 D HN 0.220 nan 8.370 nan 0.000 0.419 120 L N 1.783 122.931 121.223 -0.125 0.000 2.401 120 L HA 0.151 4.249 4.340 -0.403 0.000 0.283 120 L C 1.529 178.244 176.870 -0.257 0.000 1.151 120 L CA -0.723 53.949 54.840 -0.279 0.000 0.942 120 L CB -0.365 41.523 42.059 -0.285 0.000 1.283 120 L HN 0.247 nan 8.230 nan 0.000 0.442 121 Y N 1.152 121.391 120.300 -0.102 0.000 2.475 121 Y HA 0.368 4.676 4.550 -0.403 0.000 0.289 121 Y C 0.989 176.823 175.900 -0.109 0.000 1.121 121 Y CA -0.398 57.647 58.100 -0.093 0.000 1.257 121 Y CB -0.167 38.253 38.460 -0.067 0.000 1.026 121 Y HN 0.399 nan 8.280 nan 0.000 0.555 122 A N 1.722 124.216 122.820 -0.543 0.000 2.249 122 A HA 0.364 4.442 4.320 -0.403 0.000 0.314 122 A C -0.886 176.479 177.584 -0.365 0.000 1.290 122 A CA -0.655 51.207 52.037 -0.293 0.000 0.893 122 A CB -0.226 18.602 19.000 -0.287 0.000 1.165 122 A HN 0.480 nan 8.150 nan 0.000 0.530 123 N N 2.952 121.486 118.700 -0.277 0.000 2.414 123 N HA 0.356 4.855 4.740 -0.403 0.000 0.256 123 N C -0.687 174.596 175.510 -0.378 0.000 1.029 123 N CA -0.232 52.630 53.050 -0.314 0.000 0.948 123 N CB 0.312 38.654 38.487 -0.241 0.000 1.102 123 N HN 0.428 nan 8.380 nan 0.000 0.496 124 I N 3.842 124.128 120.570 -0.473 0.000 2.321 124 I HA 0.364 4.293 4.170 -0.403 0.000 0.291 124 I C -0.059 175.859 176.117 -0.332 0.000 0.998 124 I CA -0.595 60.378 61.300 -0.544 0.000 1.227 124 I CB 1.035 38.630 38.000 -0.674 0.000 1.368 124 I HN 0.443 nan 8.210 nan 0.000 0.466 125 R N 7.356 127.705 120.500 -0.251 0.000 2.407 125 R HA 0.396 4.495 4.340 -0.403 0.000 0.298 125 R C -2.737 173.515 176.300 -0.079 0.000 1.166 125 R CA -1.682 54.337 56.100 -0.136 0.000 1.006 125 R CB 1.853 32.093 30.300 -0.101 0.000 1.145 125 R HN 0.326 nan 8.270 nan 0.000 0.538 126 P HA 0.217 nan 4.420 nan 0.000 0.296 126 P C -0.555 176.762 177.300 0.028 0.000 1.306 126 P CA -0.514 62.585 63.100 -0.001 0.000 0.818 126 P CB 2.089 33.797 31.700 0.014 0.000 0.969 127 V N 3.561 123.503 119.914 0.048 0.000 2.482 127 V HA 0.563 4.442 4.120 -0.403 0.000 0.295 127 V C -0.998 175.151 176.094 0.091 0.000 1.026 127 V CA -0.635 61.705 62.300 0.066 0.000 0.856 127 V CB 1.376 33.237 31.823 0.063 0.000 1.001 127 V HN 0.488 nan 8.190 nan 0.000 0.424 128 K N 5.097 125.557 120.400 0.099 0.000 2.371 128 K HA 0.459 4.537 4.320 -0.403 0.000 0.251 128 K C -1.295 175.398 176.600 0.154 0.000 0.934 128 K CA -0.910 55.451 56.287 0.123 0.000 0.798 128 K CB 2.134 34.693 32.500 0.098 0.000 1.204 128 K HN 0.838 nan 8.250 nan 0.000 0.427 129 Y N 3.434 123.764 120.300 0.050 0.000 2.497 129 Y HA 0.176 4.485 4.550 -0.403 0.000 0.334 129 Y C -0.585 175.343 175.900 0.047 0.000 1.199 129 Y CA -0.254 57.873 58.100 0.046 0.000 1.425 129 Y CB 0.493 38.980 38.460 0.045 0.000 1.291 129 Y HN 0.401 nan 8.280 nan 0.000 0.562 130 I N 6.089 126.275 120.570 -0.641 0.000 2.355 130 I HA 0.094 4.023 4.170 -0.403 0.000 0.288 130 I C -0.583 175.011 176.117 -0.872 0.000 0.999 130 I CA -0.691 60.298 61.300 -0.519 0.000 1.163 130 I CB 1.437 39.296 38.000 -0.235 0.000 1.316 130 I HN 0.571 nan 8.210 nan 0.000 0.454 131 E N 5.402 125.276 120.200 -0.543 0.000 2.558 131 E HA 0.301 4.409 4.350 -0.403 0.000 0.255 131 E C 0.972 177.450 176.600 -0.204 0.000 0.968 131 E CA 0.530 56.731 56.400 -0.331 0.000 0.939 131 E CB 0.251 29.896 29.700 -0.092 0.000 0.921 131 E HN 0.916 nan 8.360 nan 0.000 0.477 132 G N 3.211 111.950 108.800 -0.102 0.000 2.349 132 G HA2 -0.266 3.453 3.960 -0.403 0.000 0.213 132 G HA3 -0.266 3.453 3.960 -0.403 0.000 0.213 132 G C 0.202 175.103 174.900 0.001 0.000 1.044 132 G CA -0.129 44.958 45.100 -0.023 0.000 0.633 132 G HN 0.487 nan 8.290 nan 0.000 0.506 133 L N 2.251 123.441 121.223 -0.056 0.000 2.416 133 L HA 0.338 4.436 4.340 -0.403 0.000 0.272 133 L C 0.966 177.906 176.870 0.116 0.000 1.161 133 L CA -0.360 54.490 54.840 0.017 0.000 0.845 133 L CB 0.612 42.661 42.059 -0.016 0.000 1.119 133 L HN 0.361 nan 8.230 nan 0.000 0.464 134 E N 1.618 121.861 120.200 0.073 0.000 2.408 134 E HA 0.207 4.315 4.350 -0.403 0.000 0.259 134 E C -0.454 176.189 176.600 0.072 0.000 1.110 134 E CA -0.096 56.335 56.400 0.051 0.000 0.929 134 E CB 1.209 30.881 29.700 -0.047 0.000 0.971 134 E HN 0.465 nan 8.360 nan 0.000 0.438 135 S N 0.509 116.233 115.700 0.041 0.000 2.556 135 S HA 0.325 4.553 4.470 -0.403 0.000 0.271 135 S C -2.170 172.408 174.600 -0.036 0.000 1.135 135 S CA -1.334 56.880 58.200 0.024 0.000 0.858 135 S CB 1.472 64.689 63.200 0.029 0.000 1.114 135 S HN 0.347 nan 8.310 nan 0.000 0.468 136 P HA 0.192 nan 4.420 nan 0.000 0.231 136 P C -0.229 177.033 177.300 -0.064 0.000 1.168 136 P CA 0.201 63.270 63.100 -0.051 0.000 0.779 136 P CB -0.045 31.634 31.700 -0.036 0.000 0.844 137 L N 0.608 121.786 121.223 -0.074 0.000 2.312 137 L HA 0.216 4.315 4.340 -0.403 0.000 0.281 137 L C 1.825 178.595 176.870 -0.167 0.000 1.070 137 L CA 0.029 54.805 54.840 -0.106 0.000 0.805 137 L CB 0.682 42.682 42.059 -0.098 0.000 1.174 137 L HN -0.287 nan 8.230 nan 0.000 0.434 138 K N 1.415 121.676 120.400 -0.231 0.000 2.097 138 K HA -0.031 4.047 4.320 -0.403 0.000 0.205 138 K C -0.136 176.114 176.600 -0.583 0.000 1.050 138 K CA 1.174 57.207 56.287 -0.424 0.000 0.938 138 K CB 0.029 32.204 32.500 -0.541 0.000 0.718 138 K HN 0.506 nan 8.250 nan 0.000 0.442 139 H N -0.232 118.769 119.070 -0.114 0.000 2.607 139 H HA 0.162 4.477 4.556 -0.403 0.000 0.248 139 H C -2.072 173.131 175.328 -0.209 0.000 1.355 139 H CA -1.812 54.149 56.048 -0.146 0.000 1.524 139 H CB 1.297 31.004 29.762 -0.092 0.000 1.563 139 H HN 0.085 nan 8.280 nan 0.000 0.509 140 P HA 0.086 nan 4.420 nan 0.000 0.267 140 P C 0.567 177.538 177.300 -0.549 0.000 1.289 140 P CA 0.108 62.954 63.100 -0.425 0.000 0.866 140 P CB 0.914 32.267 31.700 -0.578 0.000 1.309 141 E N 1.380 121.303 120.200 -0.461 0.000 2.253 141 E HA -0.178 3.930 4.350 -0.403 0.000 0.202 141 E C 1.325 177.962 176.600 0.062 0.000 1.014 141 E CA 1.373 57.715 56.400 -0.096 0.000 0.823 141 E CB -0.602 29.112 29.700 0.024 0.000 0.736 141 E HN 0.375 nan 8.360 nan 0.000 0.478 142 K N 0.306 120.705 120.400 -0.001 0.000 2.437 142 K HA 0.171 4.250 4.320 -0.403 0.000 0.205 142 K C -0.642 175.988 176.600 0.050 0.000 1.026 142 K CA -0.127 56.181 56.287 0.035 0.000 1.153 142 K CB 1.029 33.532 32.500 0.005 0.000 0.863 142 K HN -0.058 nan 8.250 nan 0.000 0.502 143 V N 2.604 122.557 119.914 0.066 0.000 2.397 143 V HA 0.025 3.903 4.120 -0.403 0.000 0.262 143 V C -0.193 175.976 176.094 0.126 0.000 1.047 143 V CA 0.143 62.498 62.300 0.091 0.000 1.003 143 V CB 0.454 32.335 31.823 0.096 0.000 1.037 143 V HN 0.185 nan 8.190 nan 0.000 0.480 144 D N 6.041 126.506 120.400 0.109 0.000 2.586 144 D HA 0.346 4.745 4.640 -0.403 0.000 0.254 144 D C -0.448 175.919 176.300 0.111 0.000 1.248 144 D CA -0.380 53.686 54.000 0.110 0.000 0.843 144 D CB 0.692 41.553 40.800 0.101 0.000 1.332 144 D HN 0.558 nan 8.370 nan 0.000 0.523 145 M N 0.463 120.132 119.600 0.114 0.000 2.755 145 M HA 0.664 4.903 4.480 -0.403 0.000 0.298 145 M C -1.518 174.836 176.300 0.091 0.000 1.251 145 M CA -0.974 54.397 55.300 0.119 0.000 0.817 145 M CB 2.990 35.676 32.600 0.143 0.000 1.760 145 M HN 0.017 nan 8.290 nan 0.000 0.473 146 I N 2.616 123.239 120.570 0.089 0.000 2.571 146 I HA 0.448 4.376 4.170 -0.403 0.000 0.286 146 I C -1.694 174.482 176.117 0.099 0.000 1.134 146 I CA -0.866 60.473 61.300 0.064 0.000 1.052 146 I CB 1.863 39.894 38.000 0.052 0.000 1.237 146 I HN 0.840 nan 8.210 nan 0.000 0.435 147 I N 7.521 128.104 120.570 0.022 0.000 2.371 147 I HA 0.206 4.134 4.170 -0.403 0.000 0.290 147 I C -0.637 175.480 176.117 -0.000 0.000 1.028 147 I CA -0.173 61.142 61.300 0.025 0.000 1.345 147 I CB 0.634 38.607 38.000 -0.045 0.000 1.407 147 I HN 0.380 nan 8.210 nan 0.000 0.501 148 F N 6.123 126.027 119.950 -0.076 0.000 2.308 148 F HA 0.389 4.674 4.527 -0.403 0.000 0.370 148 F C 0.561 176.340 175.800 -0.035 0.000 1.100 148 F CA -0.521 57.449 58.000 -0.050 0.000 1.108 148 F CB 0.683 39.674 39.000 -0.016 0.000 1.293 148 F HN 0.367 nan 8.300 nan 0.000 0.478 149 R N 3.447 123.936 120.500 -0.018 0.000 2.229 149 R HA 0.133 4.232 4.340 -0.403 0.000 0.332 149 R C -0.165 176.123 176.300 -0.020 0.000 0.989 149 R CA -0.534 55.541 56.100 -0.043 0.000 0.842 149 R CB 1.001 31.221 30.300 -0.133 0.000 1.119 149 R HN 0.482 nan 8.270 nan 0.000 0.456 150 E N 3.053 123.281 120.200 0.046 0.000 2.415 150 E HA -0.101 4.007 4.350 -0.403 0.000 0.260 150 E C -0.412 176.158 176.600 -0.050 0.000 1.016 150 E CA 0.372 56.822 56.400 0.084 0.000 0.924 150 E CB 0.596 30.389 29.700 0.154 0.000 0.961 150 E HN 0.456 nan 8.360 nan 0.000 0.459 151 N N 2.509 121.180 118.700 -0.049 0.000 2.338 151 N HA 0.029 4.528 4.740 -0.403 0.000 0.251 151 N C 0.085 175.529 175.510 -0.111 0.000 1.199 151 N CA 0.378 53.331 53.050 -0.161 0.000 0.879 151 N CB 0.424 38.802 38.487 -0.181 0.000 1.159 151 N HN 0.447 nan 8.380 nan 0.000 0.514 152 T N -5.084 109.448 114.554 -0.036 0.000 3.130 152 T HA 0.238 4.346 4.350 -0.403 0.000 0.288 152 T C 0.315 175.031 174.700 0.027 0.000 0.936 152 T CA -0.350 61.753 62.100 0.006 0.000 0.897 152 T CB 0.601 69.496 68.868 0.045 0.000 1.178 152 T HN -0.151 nan 8.240 nan 0.000 0.543 153 D N 0.664 121.077 120.400 0.021 0.000 2.570 153 D HA 0.465 4.864 4.640 -0.403 0.000 0.266 153 D C 0.179 176.526 176.300 0.079 0.000 1.182 153 D CA -0.038 53.997 54.000 0.058 0.000 1.088 153 D CB 1.032 41.880 40.800 0.079 0.000 1.186 153 D HN 0.094 nan 8.370 nan 0.000 0.618 154 D N -1.365 119.089 120.400 0.091 0.000 4.121 154 D HA -0.223 4.175 4.640 -0.403 0.000 0.291 154 D C 1.208 177.582 176.300 0.122 0.000 2.247 154 D CA 0.759 54.821 54.000 0.102 0.000 1.125 154 D CB -0.518 40.336 40.800 0.091 0.000 1.032 154 D HN 0.308 nan 8.370 nan 0.000 1.224 155 L N 0.231 121.518 121.223 0.107 0.000 2.549 155 L HA -0.157 3.941 4.340 -0.403 0.000 0.230 155 L C 1.914 178.793 176.870 0.014 0.000 1.162 155 L CA 0.647 55.509 54.840 0.036 0.000 0.834 155 L CB -0.395 41.650 42.059 -0.024 0.000 0.947 155 L HN 0.378 nan 8.230 nan 0.000 0.452 156 Y N -0.258 120.018 120.300 -0.039 0.000 2.616 156 Y HA -0.088 4.223 4.550 -0.399 0.000 0.296 156 Y C 2.389 178.270 175.900 -0.031 0.000 1.154 156 Y CA 0.521 58.597 58.100 -0.040 0.000 1.325 156 Y CB -0.412 38.020 38.460 -0.046 0.000 1.007 156 Y HN 0.081 nan 8.280 nan 0.000 0.542 157 R N -0.422 120.140 120.500 0.102 0.000 2.189 157 R HA -0.021 4.078 4.340 -0.403 0.000 0.223 157 R C 1.606 177.908 176.300 0.004 0.000 1.092 157 R CA 0.907 57.039 56.100 0.053 0.000 0.989 157 R CB -0.399 29.928 30.300 0.046 0.000 0.876 157 R HN 0.392 nan 8.270 nan 0.000 0.457 158 G N 1.248 110.027 108.800 -0.035 0.000 2.171 158 G HA2 -0.242 3.476 3.960 -0.403 0.000 0.238 158 G HA3 -0.242 3.476 3.960 -0.403 0.000 0.238 158 G C 0.039 174.854 174.900 -0.141 0.000 1.039 158 G CA -0.232 44.815 45.100 -0.088 0.000 0.759 158 G HN 0.261 nan 8.290 nan 0.000 0.501 159 I N 1.629 122.122 120.570 -0.129 0.000 2.241 159 I HA 0.428 4.356 4.170 -0.403 0.000 0.294 159 I C 0.550 176.489 176.117 -0.297 0.000 1.145 159 I CA -0.109 61.075 61.300 -0.194 0.000 1.261 159 I CB 0.096 38.063 38.000 -0.055 0.000 1.475 159 I HN 0.494 nan 8.210 nan 0.000 0.533 160 E N 4.642 124.501 120.200 -0.568 0.000 2.433 160 E HA 0.631 4.739 4.350 -0.403 0.000 0.278 160 E C -1.736 174.362 176.600 -0.836 0.000 0.976 160 E CA -0.968 55.145 56.400 -0.478 0.000 0.793 160 E CB 1.982 31.554 29.700 -0.213 0.000 1.311 160 E HN 0.184 nan 8.360 nan 0.000 0.460 161 Y N -0.691 119.623 120.300 0.023 0.000 2.544 161 Y HA 0.406 4.710 4.550 -0.410 0.000 0.342 161 Y C -2.516 173.406 175.900 0.035 0.000 1.062 161 Y CA -2.235 55.876 58.100 0.017 0.000 1.023 161 Y CB 1.900 40.365 38.460 0.010 0.000 1.308 161 Y HN 0.421 nan 8.280 nan 0.000 0.457 162 P HA 0.034 nan 4.420 nan 0.000 0.269 162 P C 0.704 178.064 177.300 0.100 0.000 1.215 162 P CA -0.145 63.029 63.100 0.123 0.000 0.780 162 P CB 0.684 32.396 31.700 0.021 0.000 0.898 163 F N 1.535 121.518 119.950 0.056 0.000 2.269 163 F HA -0.143 4.389 4.527 0.008 0.000 0.301 163 F C 1.252 177.074 175.800 0.037 0.000 1.082 163 F CA 1.228 59.256 58.000 0.046 0.000 1.360 163 F CB -1.250 37.769 39.000 0.032 0.000 1.041 163 F HN 0.153 nan 8.300 nan 0.000 0.512 164 N N 0.931 119.002 118.700 -1.049 0.000 2.268 164 N HA 0.041 4.539 4.740 -0.403 0.000 0.204 164 N C 0.037 175.343 175.510 -0.340 0.000 1.124 164 N CA 0.352 52.951 53.050 -0.752 0.000 0.838 164 N CB -0.626 37.228 38.487 -1.055 0.000 0.994 164 N HN 0.429 nan 8.380 nan 0.000 0.489 165 S N -0.272 115.297 115.700 -0.218 0.000 2.652 165 S HA 0.258 4.486 4.470 -0.403 0.000 0.270 165 S C 0.798 175.340 174.600 -0.096 0.000 1.243 165 S CA -0.643 57.488 58.200 -0.115 0.000 0.999 165 S CB 1.645 64.823 63.200 -0.036 0.000 0.973 165 S HN 0.165 nan 8.310 nan 0.000 0.544 166 E N 0.503 120.648 120.200 -0.091 0.000 2.158 166 E HA -0.090 4.018 4.350 -0.403 0.000 0.191 166 E C 1.588 178.109 176.600 -0.132 0.000 0.982 166 E CA 0.827 57.173 56.400 -0.091 0.000 0.823 166 E CB -0.095 29.558 29.700 -0.078 0.000 0.766 166 E HN 0.724 nan 8.360 nan 0.000 0.468 167 E N 1.168 121.242 120.200 -0.209 0.000 2.077 167 E HA -0.156 3.952 4.350 -0.403 0.000 0.193 167 E C 1.960 178.372 176.600 -0.314 0.000 0.989 167 E CA 1.219 57.376 56.400 -0.406 0.000 0.800 167 E CB -0.211 28.948 29.700 -0.901 0.000 0.746 167 E HN 0.250 nan 8.360 nan 0.000 0.452 168 A N 1.125 123.848 122.820 -0.162 0.000 1.908 168 A HA -0.286 3.793 4.320 -0.403 0.000 0.218 168 A C 1.913 179.493 177.584 -0.007 0.000 1.181 168 A CA 1.868 53.895 52.037 -0.016 0.000 0.627 168 A CB -0.402 18.635 19.000 0.063 0.000 0.818 168 A HN 0.103 nan 8.150 nan 0.000 0.445 169 K N -0.180 120.204 120.400 -0.027 0.000 2.009 169 K HA -0.157 3.922 4.320 -0.403 0.000 0.210 169 K C 2.063 178.664 176.600 0.002 0.000 1.049 169 K CA 1.760 58.043 56.287 -0.005 0.000 0.929 169 K CB -0.225 32.264 32.500 -0.018 0.000 0.714 169 K HN 0.419 nan 8.250 nan 0.000 0.440 170 K N 0.653 121.032 120.400 -0.034 0.000 2.160 170 K HA -0.141 3.938 4.320 -0.403 0.000 0.206 170 K C 2.074 178.700 176.600 0.043 0.000 1.047 170 K CA 1.254 57.531 56.287 -0.016 0.000 0.930 170 K CB -0.163 32.290 32.500 -0.080 0.000 0.720 170 K HN 0.178 nan 8.250 nan 0.000 0.450 171 I N 0.398 120.984 120.570 0.028 0.000 2.193 171 I HA -0.245 3.684 4.170 -0.403 0.000 0.240 171 I C 2.448 178.668 176.117 0.172 0.000 1.084 171 I CA 1.084 62.454 61.300 0.117 0.000 1.365 171 I CB -0.258 37.795 38.000 0.090 0.000 1.064 171 I HN 0.125 nan 8.210 nan 0.000 0.410 172 R N 0.860 121.424 120.500 0.107 0.000 2.094 172 R HA -0.209 3.890 4.340 -0.403 0.000 0.239 172 R C 2.015 178.364 176.300 0.080 0.000 1.137 172 R CA 2.037 58.189 56.100 0.088 0.000 0.943 172 R CB -0.485 29.855 30.300 0.066 0.000 0.850 172 R HN 0.367 nan 8.270 nan 0.000 0.433 173 D N 0.130 120.578 120.400 0.080 0.000 2.116 173 D HA -0.207 4.191 4.640 -0.403 0.000 0.193 173 D C 1.606 177.962 176.300 0.094 0.000 0.998 173 D CA 1.189 55.231 54.000 0.070 0.000 0.836 173 D CB -0.393 40.446 40.800 0.065 0.000 0.951 173 D HN 0.126 nan 8.370 nan 0.000 0.449 174 F N 1.316 121.266 119.950 0.000 0.000 2.134 174 F HA -0.129 4.155 4.527 -0.406 0.000 0.299 174 F C 2.119 177.926 175.800 0.012 0.000 1.097 174 F CA 1.142 59.144 58.000 0.004 0.000 1.264 174 F CB -0.302 38.699 39.000 0.002 0.000 1.001 174 F HN -0.100 nan 8.300 nan 0.000 0.479 175 L N -0.098 121.075 121.223 -0.084 0.000 2.093 175 L HA -0.153 3.945 4.340 -0.403 0.000 0.208 175 L C 2.680 179.448 176.870 -0.171 0.000 1.085 175 L CA 1.171 55.899 54.840 -0.187 0.000 0.755 175 L CB -0.650 41.418 42.059 0.015 0.000 0.904 175 L HN 0.091 nan 8.230 nan 0.000 0.435 176 R N -0.065 120.381 120.500 -0.090 0.000 2.090 176 R HA -0.143 3.956 4.340 -0.403 0.000 0.228 176 R C 2.266 178.511 176.300 -0.090 0.000 1.110 176 R CA 1.125 57.186 56.100 -0.065 0.000 0.973 176 R CB -0.059 30.226 30.300 -0.024 0.000 0.869 176 R HN 0.300 nan 8.270 nan 0.000 0.440 177 K N 0.489 120.821 120.400 -0.114 0.000 2.020 177 K HA -0.072 4.007 4.320 -0.403 0.000 0.206 177 K C 1.900 178.407 176.600 -0.155 0.000 1.038 177 K CA 0.835 57.060 56.287 -0.102 0.000 0.947 177 K CB 0.253 32.717 32.500 -0.061 0.000 0.744 177 K HN -0.064 nan 8.250 nan 0.000 0.442 178 E N 0.607 120.637 120.200 -0.284 0.000 2.072 178 E HA -0.112 3.996 4.350 -0.403 0.000 0.191 178 E C 1.722 178.155 176.600 -0.278 0.000 0.985 178 E CA 0.844 57.054 56.400 -0.316 0.000 0.801 178 E CB 0.172 29.555 29.700 -0.528 0.000 0.750 178 E HN 0.262 nan 8.360 nan 0.000 0.452 179 L N -0.004 121.022 121.223 -0.328 0.000 2.616 179 L HA 0.173 4.271 4.340 -0.403 0.000 0.229 179 L C 0.479 177.280 176.870 -0.114 0.000 1.110 179 L CA 0.251 54.975 54.840 -0.193 0.000 0.884 179 L CB -0.384 41.564 42.059 -0.186 0.000 1.115 179 L HN 0.085 nan 8.230 nan 0.000 0.481 180 K N 0.331 120.663 120.400 -0.114 0.000 3.071 180 K HA -0.143 3.935 4.320 -0.403 0.000 0.265 180 K C -0.279 176.294 176.600 -0.044 0.000 1.060 180 K CA 0.106 56.353 56.287 -0.066 0.000 0.767 180 K CB -1.554 30.918 32.500 -0.047 0.000 1.241 180 K HN 0.049 nan 8.250 nan 0.000 0.486 181 V N 1.320 121.204 119.914 -0.049 0.000 2.427 181 V HA 0.133 4.011 4.120 -0.403 0.000 0.286 181 V C 0.634 176.723 176.094 -0.008 0.000 1.034 181 V CA -0.512 61.776 62.300 -0.019 0.000 0.893 181 V CB 1.605 33.422 31.823 -0.010 0.000 0.982 181 V HN 0.150 nan 8.190 nan 0.000 0.452 182 E N 4.631 124.833 120.200 0.003 0.000 2.289 182 E HA 0.581 4.689 4.350 -0.403 0.000 0.278 182 E C -0.666 175.945 176.600 0.018 0.000 1.032 182 E CA -0.181 56.224 56.400 0.008 0.000 0.854 182 E CB 1.985 31.690 29.700 0.008 0.000 1.046 182 E HN 0.560 nan 8.360 nan 0.000 0.409 183 I N 2.152 122.736 120.570 0.023 0.000 2.649 183 I HA 0.117 4.045 4.170 -0.403 0.000 0.289 183 I C -1.017 175.121 176.117 0.036 0.000 1.222 183 I CA -0.708 60.612 61.300 0.034 0.000 1.046 183 I CB 1.505 39.532 38.000 0.046 0.000 1.272 183 I HN 0.387 nan 8.210 nan 0.000 0.425 184 E N 5.354 125.575 120.200 0.035 0.000 2.391 184 E HA 0.112 4.220 4.350 -0.403 0.000 0.255 184 E C 0.007 176.640 176.600 0.056 0.000 1.187 184 E CA -0.295 56.128 56.400 0.037 0.000 0.941 184 E CB 0.539 30.255 29.700 0.027 0.000 1.010 184 E HN 0.455 nan 8.360 nan 0.000 0.458 185 D N 0.714 121.151 120.400 0.062 0.000 2.194 185 D HA -0.118 4.281 4.640 -0.403 0.000 0.204 185 D C 0.335 176.723 176.300 0.146 0.000 0.964 185 D CA 0.950 55.005 54.000 0.092 0.000 0.846 185 D CB -0.220 40.629 40.800 0.082 0.000 0.962 185 D HN 0.548 nan 8.370 nan 0.000 0.490 186 D N 1.250 121.714 120.400 0.106 0.000 2.652 186 D HA -0.051 4.347 4.640 -0.403 0.000 0.247 186 D C -0.171 176.145 176.300 0.027 0.000 1.232 186 D CA -0.115 53.931 54.000 0.077 0.000 0.863 186 D CB -0.937 39.839 40.800 -0.041 0.000 1.023 186 D HN -0.030 nan 8.370 nan 0.000 0.474 187 T N -3.526 111.109 114.554 0.135 0.000 2.829 187 T HA 0.688 4.796 4.350 -0.403 0.000 0.280 187 T C 0.566 175.383 174.700 0.194 0.000 0.999 187 T CA -0.906 61.261 62.100 0.112 0.000 0.983 187 T CB 1.909 70.828 68.868 0.086 0.000 0.968 187 T HN 0.134 nan 8.240 nan 0.000 0.446 188 G N 1.652 110.541 108.800 0.148 0.000 2.476 188 G HA2 0.639 4.358 3.960 -0.403 0.000 0.269 188 G HA3 0.639 4.358 3.960 -0.403 0.000 0.269 188 G C -0.701 174.276 174.900 0.129 0.000 1.195 188 G CA -0.937 44.266 45.100 0.171 0.000 0.843 188 G HN 0.886 nan 8.290 nan 0.000 0.545 189 I N 0.727 121.381 120.570 0.141 0.000 2.534 189 I HA 0.515 4.443 4.170 -0.403 0.000 0.288 189 I C 0.317 176.492 176.117 0.097 0.000 1.077 189 I CA -0.741 60.638 61.300 0.132 0.000 1.051 189 I CB 2.470 40.577 38.000 0.178 0.000 1.234 189 I HN 0.655 nan 8.210 nan 0.000 0.425 190 G N 6.337 115.175 108.800 0.063 0.000 2.519 190 G HA2 0.726 4.444 3.960 -0.403 0.000 0.307 190 G HA3 0.726 4.444 3.960 -0.403 0.000 0.307 190 G C -1.072 173.856 174.900 0.046 0.000 1.266 190 G CA -0.426 44.684 45.100 0.016 0.000 0.970 190 G HN 0.311 nan 8.290 nan 0.000 0.481 191 I N 1.273 121.862 120.570 0.032 0.000 2.328 191 I HA 0.321 4.249 4.170 -0.403 0.000 0.287 191 I C 0.207 176.357 176.117 0.055 0.000 1.012 191 I CA -0.987 60.351 61.300 0.063 0.000 1.195 191 I CB 1.326 39.371 38.000 0.076 0.000 1.350 191 I HN 0.414 nan 8.210 nan 0.000 0.464 192 K N 6.232 126.674 120.400 0.070 0.000 2.285 192 K HA 0.531 4.610 4.320 -0.403 0.000 0.286 192 K C -1.118 175.542 176.600 0.100 0.000 1.072 192 K CA -0.293 56.039 56.287 0.075 0.000 0.913 192 K CB 0.937 33.480 32.500 0.073 0.000 1.067 192 K HN 0.396 nan 8.250 nan 0.000 0.479 193 V N 5.442 125.418 119.914 0.103 0.000 2.555 193 V HA 0.461 4.340 4.120 -0.403 0.000 0.302 193 V C -0.550 175.637 176.094 0.156 0.000 1.038 193 V CA -0.934 61.442 62.300 0.126 0.000 0.887 193 V CB 1.560 33.445 31.823 0.104 0.000 0.991 193 V HN 0.842 nan 8.190 nan 0.000 0.434 194 M N 3.850 123.582 119.600 0.219 0.000 2.151 194 M HA 0.464 4.702 4.480 -0.403 0.000 0.290 194 M C -0.383 176.126 176.300 0.348 0.000 0.965 194 M CA 0.116 55.602 55.300 0.309 0.000 0.930 194 M CB 1.893 34.723 32.600 0.384 0.000 1.560 194 M HN 0.718 nan 8.290 nan 0.000 0.438 195 S N 3.376 119.197 115.700 0.203 0.000 2.499 195 S HA 0.327 4.555 4.470 -0.403 0.000 0.279 195 S C 0.965 175.406 174.600 -0.265 0.000 1.219 195 S CA -0.487 57.715 58.200 0.002 0.000 1.062 195 S CB 0.992 64.202 63.200 0.017 0.000 0.978 195 S HN 0.915 nan 8.310 nan 0.000 0.489 196 K N 4.134 124.048 120.400 -0.809 0.000 2.002 196 K HA -0.194 3.885 4.320 -0.403 0.000 0.209 196 K C 1.730 178.011 176.600 -0.532 0.000 1.048 196 K CA 1.827 57.316 56.287 -1.329 0.000 0.930 196 K CB -0.513 31.083 32.500 -1.508 0.000 0.714 196 K HN 0.862 nan 8.250 nan 0.000 0.438 197 Y N 1.460 121.516 120.300 -0.406 0.000 2.128 197 Y HA -0.275 4.033 4.550 -0.403 0.000 0.284 197 Y C 1.836 177.607 175.900 -0.215 0.000 1.154 197 Y CA 2.023 59.967 58.100 -0.260 0.000 1.149 197 Y CB 0.090 38.432 38.460 -0.196 0.000 0.976 197 Y HN 0.042 nan 8.280 nan 0.000 0.505 198 K N -0.743 119.455 120.400 -0.337 0.000 2.097 198 K HA -0.148 3.931 4.320 -0.403 0.000 0.206 198 K C 1.995 178.446 176.600 -0.249 0.000 1.049 198 K CA 1.864 57.940 56.287 -0.352 0.000 0.933 198 K CB -0.316 32.123 32.500 -0.102 0.000 0.717 198 K HN 0.308 nan 8.250 nan 0.000 0.442 199 T N 1.442 115.915 114.554 -0.134 0.000 2.777 199 T HA -0.128 3.980 4.350 -0.403 0.000 0.266 199 T C 1.803 176.363 174.700 -0.233 0.000 1.040 199 T CA 1.139 63.171 62.100 -0.114 0.000 1.141 199 T CB -0.074 68.768 68.868 -0.044 0.000 0.868 199 T HN 0.284 nan 8.240 nan 0.000 0.444 200 Q N 0.327 119.978 119.800 -0.248 0.000 2.224 200 Q HA 0.000 4.098 4.340 -0.403 0.000 0.203 200 Q C 2.582 178.448 176.000 -0.224 0.000 0.970 200 Q CA 0.881 56.566 55.803 -0.197 0.000 0.865 200 Q CB -0.057 28.591 28.738 -0.150 0.000 0.922 200 Q HN 0.388 nan 8.270 nan 0.000 0.445 201 R N 0.326 120.586 120.500 -0.401 0.000 2.075 201 R HA -0.140 3.958 4.340 -0.403 0.000 0.230 201 R C 2.341 178.535 176.300 -0.176 0.000 1.140 201 R CA 1.369 57.196 56.100 -0.456 0.000 0.928 201 R CB -0.448 29.272 30.300 -0.966 0.000 0.834 201 R HN 0.216 nan 8.270 nan 0.000 0.429 202 I N 0.949 121.460 120.570 -0.098 0.000 2.208 202 I HA -0.271 3.657 4.170 -0.403 0.000 0.245 202 I C 1.793 177.970 176.117 0.100 0.000 1.097 202 I CA 1.848 63.264 61.300 0.194 0.000 1.363 202 I CB -0.310 37.832 38.000 0.237 0.000 1.051 202 I HN 0.145 nan 8.210 nan 0.000 0.413 203 T N 0.878 115.402 114.554 -0.050 0.000 2.684 203 T HA -0.195 3.913 4.350 -0.403 0.000 0.267 203 T C 2.025 176.613 174.700 -0.187 0.000 1.036 203 T CA 1.739 63.751 62.100 -0.147 0.000 1.148 203 T CB -0.316 68.429 68.868 -0.205 0.000 0.863 203 T HN 0.395 nan 8.240 nan 0.000 0.436 204 R N 0.218 120.653 120.500 -0.109 0.000 2.096 204 R HA -0.004 4.095 4.340 -0.403 0.000 0.235 204 R C 2.390 178.664 176.300 -0.042 0.000 1.127 204 R CA 0.944 56.991 56.100 -0.088 0.000 0.968 204 R CB -0.555 29.817 30.300 0.119 0.000 0.861 204 R HN 0.248 nan 8.270 nan 0.000 0.440 205 L N 0.573 121.856 121.223 0.100 0.000 2.093 205 L HA -0.055 4.044 4.340 -0.403 0.000 0.208 205 L C 2.280 179.207 176.870 0.094 0.000 1.085 205 L CA 1.671 56.665 54.840 0.257 0.000 0.755 205 L CB -0.425 41.928 42.059 0.490 0.000 0.904 205 L HN 0.105 nan 8.230 nan 0.000 0.435 206 A N -0.463 122.230 122.820 -0.212 0.000 1.898 206 A HA -0.142 3.936 4.320 -0.403 0.000 0.216 206 A C 2.221 179.492 177.584 -0.521 0.000 1.181 206 A CA 1.978 53.511 52.037 -0.840 0.000 0.620 206 A CB -0.746 17.826 19.000 -0.713 0.000 0.819 206 A HN 0.476 nan 8.150 nan 0.000 0.442 207 I N -0.713 119.611 120.570 -0.411 0.000 2.233 207 I HA -0.258 3.671 4.170 -0.403 0.000 0.243 207 I C 2.699 178.649 176.117 -0.278 0.000 1.093 207 I CA 1.204 62.259 61.300 -0.410 0.000 1.380 207 I CB -0.484 37.069 38.000 -0.746 0.000 1.067 207 I HN 0.385 nan 8.210 nan 0.000 0.413 208 Q N -0.124 119.549 119.800 -0.211 0.000 2.135 208 Q HA -0.276 3.823 4.340 -0.403 0.000 0.204 208 Q C 2.132 178.093 176.000 -0.067 0.000 0.981 208 Q CA 2.013 57.778 55.803 -0.062 0.000 0.856 208 Q CB -0.353 28.425 28.738 0.066 0.000 0.902 208 Q HN 0.560 nan 8.270 nan 0.000 0.425 209 Y N 0.697 120.910 120.300 -0.145 0.000 2.200 209 Y HA -0.204 4.105 4.550 -0.402 0.000 0.290 209 Y C 2.270 178.135 175.900 -0.059 0.000 1.137 209 Y CA 1.282 59.309 58.100 -0.123 0.000 1.163 209 Y CB -0.240 38.145 38.460 -0.125 0.000 0.988 209 Y HN 0.087 nan 8.280 nan 0.000 0.518 210 A N 0.515 123.359 122.820 0.040 0.000 1.902 210 A HA -0.180 3.899 4.320 -0.403 0.000 0.217 210 A C 2.242 179.797 177.584 -0.048 0.000 1.181 210 A CA 1.967 54.020 52.037 0.027 0.000 0.623 210 A CB -1.111 17.879 19.000 -0.016 0.000 0.818 210 A HN 0.582 nan 8.150 nan 0.000 0.443 211 I N -0.280 120.239 120.570 -0.085 0.000 2.076 211 I HA -0.284 3.644 4.170 -0.403 0.000 0.237 211 I C 2.467 178.504 176.117 -0.135 0.000 1.059 211 I CA 1.853 63.105 61.300 -0.080 0.000 1.317 211 I CB -0.589 37.326 38.000 -0.143 0.000 1.037 211 I HN 0.419 nan 8.210 nan 0.000 0.398 212 E N -0.245 119.816 120.200 -0.232 0.000 2.265 212 E HA -0.218 3.890 4.350 -0.403 0.000 0.196 212 E C 1.004 177.243 176.600 -0.601 0.000 0.996 212 E CA 1.149 57.318 56.400 -0.386 0.000 0.832 212 E CB -0.148 29.276 29.700 -0.460 0.000 0.756 212 E HN 0.664 nan 8.360 nan 0.000 0.491 213 H N -0.330 118.501 119.070 -0.397 0.000 2.486 213 H HA 0.184 4.499 4.556 -0.403 0.000 0.284 213 H C -0.339 174.903 175.328 -0.143 0.000 1.103 213 H CA -0.307 55.544 56.048 -0.329 0.000 1.089 213 H CB 0.528 29.949 29.762 -0.568 0.000 1.603 213 H HN -0.106 nan 8.280 nan 0.000 0.557 214 K N 0.643 121.016 120.400 -0.045 0.000 3.016 214 K HA -0.198 3.880 4.320 -0.403 0.000 0.262 214 K C -0.438 176.188 176.600 0.044 0.000 1.043 214 K CA 0.295 56.585 56.287 0.004 0.000 0.761 214 K CB -1.173 31.330 32.500 0.005 0.000 1.230 214 K HN 0.346 nan 8.250 nan 0.000 0.485 215 R N 1.264 121.802 120.500 0.064 0.000 2.438 215 R HA 0.048 4.146 4.340 -0.403 0.000 0.287 215 R C 1.479 177.818 176.300 0.065 0.000 1.077 215 R CA -0.019 56.137 56.100 0.092 0.000 1.034 215 R CB 0.550 30.939 30.300 0.148 0.000 0.993 215 R HN 0.186 nan 8.270 nan 0.000 0.459 216 K N 0.676 121.114 120.400 0.063 0.000 2.404 216 K HA 0.127 4.205 4.320 -0.403 0.000 0.194 216 K C 0.335 176.966 176.600 0.051 0.000 1.023 216 K CA 0.540 56.860 56.287 0.053 0.000 1.094 216 K CB 0.585 33.114 32.500 0.048 0.000 0.841 216 K HN 0.348 nan 8.250 nan 0.000 0.523 217 K N 0.137 120.568 120.400 0.052 0.000 2.557 217 K HA 0.365 4.443 4.320 -0.403 0.000 0.261 217 K C -1.784 174.833 176.600 0.028 0.000 0.932 217 K CA -0.796 55.519 56.287 0.047 0.000 0.829 217 K CB 2.140 34.678 32.500 0.063 0.000 1.358 217 K HN -0.118 nan 8.250 nan 0.000 0.430 218 V N 2.605 122.520 119.914 0.003 0.000 2.483 218 V HA 0.389 4.267 4.120 -0.403 0.000 0.297 218 V C -0.800 175.282 176.094 -0.019 0.000 1.027 218 V CA -0.556 61.719 62.300 -0.043 0.000 0.855 218 V CB 1.880 33.633 31.823 -0.118 0.000 0.995 218 V HN 0.828 nan 8.190 nan 0.000 0.424 219 T N 6.348 120.903 114.554 0.001 0.000 2.770 219 T HA 0.578 4.687 4.350 -0.403 0.000 0.283 219 T C -0.082 174.616 174.700 -0.004 0.000 0.988 219 T CA -0.168 61.945 62.100 0.022 0.000 0.957 219 T CB 0.864 69.783 68.868 0.084 0.000 0.930 219 T HN 0.394 nan 8.240 nan 0.000 0.443 220 I N 4.083 124.660 120.570 0.012 0.000 2.363 220 I HA 0.266 4.194 4.170 -0.403 0.000 0.292 220 I C 0.495 176.703 176.117 0.152 0.000 1.075 220 I CA -0.196 61.159 61.300 0.091 0.000 1.333 220 I CB 0.591 38.615 38.000 0.040 0.000 1.415 220 I HN 0.441 nan 8.210 nan 0.000 0.502 221 M N 8.615 128.259 119.600 0.073 0.000 2.146 221 M HA 0.352 4.591 4.480 -0.403 0.000 0.357 221 M C -0.747 175.567 176.300 0.023 0.000 1.261 221 M CA 0.200 55.469 55.300 -0.051 0.000 1.106 221 M CB 0.374 32.867 32.600 -0.178 0.000 1.612 221 M HN 0.765 nan 8.290 nan 0.000 0.470 222 H N 2.132 121.185 119.070 -0.028 0.000 2.932 222 H HA 0.547 4.861 4.556 -0.403 0.000 0.307 222 H C -1.856 173.478 175.328 0.010 0.000 1.391 222 H CA -1.149 54.889 56.048 -0.017 0.000 1.130 222 H CB 0.909 30.703 29.762 0.053 0.000 1.836 222 H HN 0.496 nan 8.280 nan 0.000 0.522 223 K N 0.419 120.898 120.400 0.132 0.000 3.206 223 K HA 0.370 4.448 4.320 -0.403 0.000 0.180 223 K C 0.733 177.447 176.600 0.190 0.000 1.088 223 K CA 0.223 56.565 56.287 0.092 0.000 0.872 223 K CB 0.023 32.561 32.500 0.063 0.000 0.976 223 K HN 0.878 nan 8.250 nan 0.000 0.564 224 G N 0.765 109.844 108.800 0.465 0.000 2.776 224 G HA2 -0.173 3.546 3.960 -0.403 0.000 0.209 224 G HA3 -0.173 3.546 3.960 -0.403 0.000 0.209 224 G C 0.926 175.859 174.900 0.055 0.000 1.145 224 G CA 0.447 45.653 45.100 0.178 0.000 0.791 224 G HN 0.581 nan 8.290 nan 0.000 0.530 225 N N 0.580 119.327 118.700 0.078 0.000 2.395 225 N HA -0.071 4.428 4.740 -0.403 0.000 0.175 225 N C 1.951 177.451 175.510 -0.017 0.000 1.029 225 N CA 1.484 54.546 53.050 0.021 0.000 0.897 225 N CB -0.256 38.254 38.487 0.039 0.000 0.991 225 N HN 0.436 nan 8.380 nan 0.000 0.441 226 V N -2.980 116.929 119.914 -0.009 0.000 3.048 226 V HA 0.400 4.278 4.120 -0.403 0.000 0.241 226 V C 1.097 177.163 176.094 -0.047 0.000 1.129 226 V CA 0.164 62.451 62.300 -0.022 0.000 1.128 226 V CB -0.275 31.549 31.823 0.002 0.000 0.849 226 V HN 0.001 nan 8.190 nan 0.000 0.475 227 M N 1.183 120.759 119.600 -0.040 0.000 2.986 227 M HA 0.406 4.644 4.480 -0.403 0.000 0.241 227 M C 0.847 177.068 176.300 -0.132 0.000 1.191 227 M CA -0.151 55.115 55.300 -0.057 0.000 1.143 227 M CB 0.995 33.597 32.600 0.003 0.000 1.242 227 M HN 0.169 nan 8.290 nan 0.000 0.543 228 K N 0.139 120.355 120.400 -0.307 0.000 2.063 228 K HA -0.149 3.930 4.320 -0.403 0.000 0.208 228 K C 0.587 176.898 176.600 -0.483 0.000 1.048 228 K CA 1.708 57.700 56.287 -0.491 0.000 0.928 228 K CB -0.020 31.983 32.500 -0.828 0.000 0.713 228 K HN 0.574 nan 8.250 nan 0.000 0.442 229 Y N 0.414 120.698 120.300 -0.027 0.000 2.457 229 Y HA 0.014 4.322 4.550 -0.404 0.000 0.263 229 Y C 2.134 178.017 175.900 -0.028 0.000 1.164 229 Y CA 0.250 58.322 58.100 -0.046 0.000 1.274 229 Y CB 0.191 38.656 38.460 0.007 0.000 1.097 229 Y HN 0.198 nan 8.280 nan 0.000 0.523 230 T N -3.396 111.200 114.554 0.071 0.000 3.391 230 T HA 0.053 4.162 4.350 -0.403 0.000 0.233 230 T C 1.403 176.153 174.700 0.084 0.000 0.960 230 T CA 0.176 62.343 62.100 0.111 0.000 1.342 230 T CB -0.191 68.743 68.868 0.111 0.000 1.124 230 T HN 0.109 nan 8.240 nan 0.000 0.396 231 E N 1.283 121.515 120.200 0.053 0.000 2.230 231 E HA 0.131 4.240 4.350 -0.403 0.000 0.192 231 E C 2.327 178.953 176.600 0.042 0.000 0.987 231 E CA 0.584 57.032 56.400 0.081 0.000 0.841 231 E CB -0.290 29.453 29.700 0.071 0.000 0.783 231 E HN 0.650 nan 8.360 nan 0.000 0.481 232 G N 1.688 110.451 108.800 -0.061 0.000 2.404 232 G HA2 -0.245 3.473 3.960 -0.403 0.000 0.215 232 G HA3 -0.245 3.473 3.960 -0.403 0.000 0.215 232 G C 1.723 176.470 174.900 -0.255 0.000 1.174 232 G CA 0.826 45.826 45.100 -0.167 0.000 0.780 232 G HN 0.322 nan 8.290 nan 0.000 0.537 233 A N 0.181 122.790 122.820 -0.352 0.000 1.972 233 A HA 0.080 4.158 4.320 -0.403 0.000 0.219 233 A C 2.130 179.228 177.584 -0.811 0.000 1.169 233 A CA 1.453 52.956 52.037 -0.889 0.000 0.635 233 A CB -0.507 17.718 19.000 -1.291 0.000 0.810 233 A HN 0.399 nan 8.150 nan 0.000 0.446 234 F N 0.410 120.162 119.950 -0.331 0.000 2.102 234 F HA -0.166 4.120 4.527 -0.402 0.000 0.298 234 F C 2.402 178.171 175.800 -0.052 0.000 1.105 234 F CA 2.075 60.080 58.000 0.007 0.000 1.239 234 F CB -0.192 38.840 39.000 0.053 0.000 0.991 234 F HN 0.163 nan 8.300 nan 0.000 0.474 235 R N 0.521 121.016 120.500 -0.007 0.000 2.080 235 R HA -0.225 3.873 4.340 -0.403 0.000 0.236 235 R C 2.396 178.644 176.300 -0.087 0.000 1.137 235 R CA 2.049 58.079 56.100 -0.117 0.000 0.943 235 R CB -0.708 29.405 30.300 -0.312 0.000 0.846 235 R HN 0.470 nan 8.270 nan 0.000 0.431 236 E N -0.372 119.745 120.200 -0.138 0.000 2.049 236 E HA -0.226 3.882 4.350 -0.403 0.000 0.198 236 E C 1.763 178.378 176.600 0.026 0.000 1.007 236 E CA 1.520 57.873 56.400 -0.078 0.000 0.809 236 E CB -0.184 29.360 29.700 -0.261 0.000 0.749 236 E HN 0.436 nan 8.360 nan 0.000 0.450 237 W N 0.086 121.357 121.300 -0.049 0.000 2.392 237 W HA -0.059 4.359 4.660 -0.404 0.000 0.279 237 W C 2.325 178.748 176.519 -0.160 0.000 1.225 237 W CA 0.908 58.200 57.345 -0.089 0.000 1.233 237 W CB -0.987 28.404 29.460 -0.115 0.000 1.122 237 W HN 0.246 nan 8.180 nan 0.000 0.561 238 A N -0.779 121.995 122.820 -0.077 0.000 1.872 238 A HA -0.171 3.907 4.320 -0.403 0.000 0.214 238 A C 1.828 179.329 177.584 -0.139 0.000 1.187 238 A CA 1.251 53.145 52.037 -0.239 0.000 0.614 238 A CB -1.309 17.421 19.000 -0.451 0.000 0.826 238 A HN 0.285 nan 8.150 nan 0.000 0.442 239 Y N -0.411 119.868 120.300 -0.035 0.000 2.163 239 Y HA -0.192 4.116 4.550 -0.403 0.000 0.288 239 Y C 2.547 178.467 175.900 0.033 0.000 1.136 239 Y CA 1.656 59.755 58.100 -0.002 0.000 1.147 239 Y CB -0.149 38.307 38.460 -0.008 0.000 0.987 239 Y HN 0.475 nan 8.280 nan 0.000 0.509 240 E N -0.130 120.204 120.200 0.224 0.000 2.035 240 E HA -0.297 3.811 4.350 -0.403 0.000 0.204 240 E C 2.265 178.956 176.600 0.151 0.000 1.025 240 E CA 2.068 58.574 56.400 0.177 0.000 0.835 240 E CB -0.461 29.362 29.700 0.205 0.000 0.764 240 E HN 0.239 nan 8.360 nan 0.000 0.457 241 V N 0.178 120.169 119.914 0.129 0.000 2.759 241 V HA -0.154 3.725 4.120 -0.403 0.000 0.256 241 V C 1.975 178.193 176.094 0.206 0.000 1.080 241 V CA 1.763 64.144 62.300 0.136 0.000 1.101 241 V CB -0.238 31.638 31.823 0.089 0.000 0.698 241 V HN 0.483 nan 8.190 nan 0.000 0.477 242 A N -0.476 122.434 122.820 0.150 0.000 1.897 242 A HA -0.060 4.019 4.320 -0.403 0.000 0.215 242 A C 1.923 179.661 177.584 0.258 0.000 1.181 242 A CA 1.624 53.766 52.037 0.175 0.000 0.620 242 A CB -0.448 18.583 19.000 0.051 0.000 0.821 242 A HN 0.490 nan 8.150 nan 0.000 0.443 243 L N -0.570 120.776 121.223 0.205 0.000 2.313 243 L HA 0.060 4.158 4.340 -0.403 0.000 0.214 243 L C 2.250 179.207 176.870 0.145 0.000 1.119 243 L CA 1.767 56.710 54.840 0.172 0.000 0.809 243 L CB -0.249 41.894 42.059 0.140 0.000 0.933 243 L HN 0.458 nan 8.230 nan 0.000 0.449 244 K N -0.455 120.032 120.400 0.145 0.000 2.284 244 K HA 0.030 4.108 4.320 -0.403 0.000 0.198 244 K C 1.362 178.005 176.600 0.072 0.000 1.048 244 K CA 0.670 57.016 56.287 0.100 0.000 0.987 244 K CB 0.372 32.925 32.500 0.089 0.000 0.800 244 K HN 0.296 nan 8.250 nan 0.000 0.486 245 E N -1.166 119.093 120.200 0.097 0.000 2.490 245 E HA 0.033 4.141 4.350 -0.403 0.000 0.209 245 E C -0.364 175.976 176.600 -0.433 0.000 0.971 245 E CA 0.069 56.389 56.400 -0.134 0.000 0.988 245 E CB 0.681 30.292 29.700 -0.149 0.000 1.029 245 E HN 0.245 nan 8.360 nan 0.000 0.496 246 Y N -0.609 119.775 120.300 0.140 0.000 2.742 246 Y HA 0.259 4.567 4.550 -0.403 0.000 0.248 246 Y C 1.420 177.502 175.900 0.303 0.000 1.132 246 Y CA -0.670 57.583 58.100 0.255 0.000 1.142 246 Y CB 0.384 38.914 38.460 0.115 0.000 1.222 246 Y HN -0.145 nan 8.280 nan 0.000 0.575 247 R N 1.468 122.128 120.500 0.266 0.000 2.113 247 R HA -0.186 3.912 4.340 -0.403 0.000 0.244 247 R C 0.964 177.323 176.300 0.098 0.000 1.142 247 R CA 2.500 58.696 56.100 0.159 0.000 0.953 247 R CB -0.405 29.947 30.300 0.087 0.000 0.860 247 R HN 0.241 nan 8.270 nan 0.000 0.438 248 D N -1.051 119.349 120.400 0.000 0.000 2.348 248 D HA -0.079 4.319 4.640 -0.403 0.000 0.216 248 D C 1.162 177.234 176.300 -0.380 0.000 0.970 248 D CA 0.877 54.719 54.000 -0.262 0.000 0.889 248 D CB -0.020 40.484 40.800 -0.493 0.000 0.912 248 D HN 0.322 nan 8.370 nan 0.000 0.524 249 F N 0.014 120.012 119.950 0.080 0.000 2.622 249 F HA 0.196 4.482 4.527 -0.403 0.000 0.288 249 F C 1.178 177.023 175.800 0.075 0.000 1.120 249 F CA -0.519 57.531 58.000 0.084 0.000 1.423 249 F CB -0.090 38.985 39.000 0.125 0.000 1.127 249 F HN -0.151 nan 8.300 nan 0.000 0.588 250 I N -2.107 118.623 120.570 0.266 0.000 3.474 250 I HA 0.751 4.680 4.170 -0.403 0.000 0.294 250 I C -0.579 175.611 176.117 0.121 0.000 1.185 250 I CA -1.554 59.849 61.300 0.171 0.000 1.003 250 I CB 1.825 39.922 38.000 0.161 0.000 1.327 250 I HN -0.304 nan 8.210 nan 0.000 0.541 251 V N 1.503 121.482 119.914 0.110 0.000 2.822 251 V HA 0.337 4.216 4.120 -0.403 0.000 0.275 251 V C -0.064 176.093 176.094 0.105 0.000 1.267 251 V CA 0.288 62.642 62.300 0.090 0.000 0.933 251 V CB 0.818 32.679 31.823 0.064 0.000 1.082 251 V HN 1.350 nan 8.190 nan 0.000 0.465 252 T N 1.748 116.375 114.554 0.122 0.000 2.724 252 T HA 0.111 4.219 4.350 -0.403 0.000 0.324 252 T C 0.996 175.758 174.700 0.103 0.000 1.071 252 T CA 0.944 63.137 62.100 0.156 0.000 1.061 252 T CB 0.911 69.833 68.868 0.090 0.000 0.990 252 T HN 0.987 nan 8.240 nan 0.000 0.543 253 E N -0.201 120.070 120.200 0.119 0.000 2.216 253 E HA -0.120 3.989 4.350 -0.403 0.000 0.192 253 E C 1.883 178.510 176.600 0.045 0.000 0.988 253 E CA 0.726 57.176 56.400 0.082 0.000 0.834 253 E CB -0.054 29.708 29.700 0.104 0.000 0.772 253 E HN 0.882 nan 8.360 nan 0.000 0.479 254 E N 0.038 120.250 120.200 0.020 0.000 2.482 254 E HA -0.129 3.979 4.350 -0.403 0.000 0.196 254 E C 1.265 177.860 176.600 -0.009 0.000 1.047 254 E CA 0.488 56.881 56.400 -0.010 0.000 0.869 254 E CB 0.271 29.936 29.700 -0.059 0.000 0.836 254 E HN 0.348 nan 8.360 nan 0.000 0.520 255 E N -0.244 119.959 120.200 0.005 0.000 2.244 255 E HA 0.024 4.133 4.350 -0.403 0.000 0.196 255 E C 1.984 178.592 176.600 0.014 0.000 0.939 255 E CA 0.080 56.484 56.400 0.007 0.000 0.884 255 E CB 0.225 29.933 29.700 0.014 0.000 0.850 255 E HN 0.252 nan 8.360 nan 0.000 0.481 256 I N 2.666 123.250 120.570 0.023 0.000 2.127 256 I HA -0.285 3.643 4.170 -0.403 0.000 0.241 256 I C 1.355 177.482 176.117 0.016 0.000 1.075 256 I CA 1.326 62.640 61.300 0.023 0.000 1.334 256 I CB -0.483 37.535 38.000 0.030 0.000 1.040 256 I HN 0.149 nan 8.210 nan 0.000 0.405 257 N N 0.789 119.499 118.700 0.016 0.000 2.509 257 N HA -0.097 4.402 4.740 -0.403 0.000 0.239 257 N C 0.761 176.275 175.510 0.007 0.000 1.215 257 N CA 0.169 53.226 53.050 0.012 0.000 0.882 257 N CB 0.011 38.505 38.487 0.013 0.000 1.189 257 N HN 0.501 nan 8.380 nan 0.000 0.490 258 Q N -1.219 118.585 119.800 0.006 0.000 2.081 258 Q HA 0.230 4.328 4.340 -0.403 0.000 0.220 258 Q C 0.525 176.526 176.000 0.002 0.000 0.775 258 Q CA 0.311 56.115 55.803 0.002 0.000 0.983 258 Q CB 0.357 29.094 28.738 -0.002 0.000 1.188 258 Q HN 0.411 nan 8.270 nan 0.000 0.458 259 G N 1.311 110.114 108.800 0.004 0.000 2.424 259 G HA2 -0.240 3.478 3.960 -0.403 0.000 0.207 259 G HA3 -0.240 3.478 3.960 -0.403 0.000 0.207 259 G C -0.053 174.850 174.900 0.005 0.000 1.061 259 G CA -0.112 44.990 45.100 0.004 0.000 0.657 259 G HN 0.174 nan 8.290 nan 0.000 0.508 260 K N 2.898 123.301 120.400 0.005 0.000 2.518 260 K HA 0.378 4.457 4.320 -0.403 0.000 0.276 260 K C -1.860 174.745 176.600 0.009 0.000 0.974 260 K CA -0.354 55.937 56.287 0.007 0.000 0.986 260 K CB 0.389 32.895 32.500 0.009 0.000 0.901 260 K HN 0.370 nan 8.250 nan 0.000 0.497 261 P HA 0.171 nan 4.420 nan 0.000 0.288 261 P C -0.866 176.442 177.300 0.013 0.000 1.267 261 P CA -0.347 62.758 63.100 0.008 0.000 0.815 261 P CB 1.378 33.080 31.700 0.003 0.000 0.989 262 D N 0.719 121.129 120.400 0.016 0.000 2.500 262 D HA -0.000 4.398 4.640 -0.403 0.000 0.217 262 D C -0.048 176.265 176.300 0.021 0.000 1.159 262 D CA 0.171 54.185 54.000 0.024 0.000 0.828 262 D CB -0.341 40.477 40.800 0.031 0.000 1.039 262 D HN 0.141 nan 8.370 nan 0.000 0.512 263 Q N 0.982 120.791 119.800 0.015 0.000 2.320 263 Q HA 0.479 4.577 4.340 -0.403 0.000 0.262 263 Q C 0.978 176.985 176.000 0.011 0.000 1.225 263 Q CA 1.117 56.928 55.803 0.013 0.000 0.916 263 Q CB -0.032 28.711 28.738 0.008 0.000 1.417 263 Q HN 0.404 nan 8.270 nan 0.000 0.462 264 G N 1.716 110.526 108.800 0.018 0.000 2.145 264 G HA2 -0.171 3.547 3.960 -0.403 0.000 0.145 264 G HA3 -0.171 3.547 3.960 -0.403 0.000 0.145 264 G C -0.228 174.688 174.900 0.027 0.000 1.017 264 G CA -0.560 44.550 45.100 0.017 0.000 0.682 264 G HN 0.397 nan 8.290 nan 0.000 0.504 265 K N -0.816 119.608 120.400 0.040 0.000 2.522 265 K HA 0.640 4.718 4.320 -0.403 0.000 0.275 265 K C -0.490 176.155 176.600 0.074 0.000 1.006 265 K CA -1.114 55.211 56.287 0.064 0.000 0.890 265 K CB 1.896 34.428 32.500 0.053 0.000 1.475 265 K HN 0.082 nan 8.250 nan 0.000 0.441 266 I N 2.469 123.099 120.570 0.099 0.000 2.342 266 I HA 0.237 4.165 4.170 -0.403 0.000 0.291 266 I C 0.108 176.269 176.117 0.072 0.000 1.010 266 I CA -0.530 60.817 61.300 0.079 0.000 1.308 266 I CB 0.526 38.572 38.000 0.076 0.000 1.400 266 I HN 0.301 nan 8.210 nan 0.000 0.488 267 I N 6.677 127.284 120.570 0.061 0.000 2.529 267 I HA 0.136 4.064 4.170 -0.403 0.000 0.284 267 I C -0.386 175.769 176.117 0.063 0.000 1.082 267 I CA -0.258 61.082 61.300 0.067 0.000 1.406 267 I CB 1.175 39.212 38.000 0.062 0.000 1.405 267 I HN 0.378 nan 8.210 nan 0.000 0.548 268 L N 8.405 129.682 121.223 0.091 0.000 2.415 268 L HA 0.468 4.567 4.340 -0.403 0.000 0.268 268 L C -0.669 176.302 176.870 0.168 0.000 0.984 268 L CA -0.158 54.729 54.840 0.077 0.000 0.853 268 L CB 0.679 42.779 42.059 0.068 0.000 1.215 268 L HN 0.703 nan 8.230 nan 0.000 0.419 269 N N 2.428 121.199 118.700 0.119 0.000 2.966 269 N HA 0.614 5.113 4.740 -0.403 0.000 0.314 269 N C -1.809 173.795 175.510 0.156 0.000 1.397 269 N CA -0.675 52.499 53.050 0.206 0.000 0.776 269 N CB 1.537 40.119 38.487 0.159 0.000 1.576 269 N HN 0.525 nan 8.380 nan 0.000 0.592 270 D N -1.305 119.233 120.400 0.231 0.000 2.756 270 D HA 0.432 4.831 4.640 -0.403 0.000 0.226 270 D C -0.944 175.477 176.300 0.202 0.000 1.186 270 D CA -0.549 53.593 54.000 0.236 0.000 0.845 270 D CB 2.395 43.414 40.800 0.365 0.000 1.610 270 D HN 0.351 nan 8.370 nan 0.000 0.465 271 R N 1.222 121.783 120.500 0.102 0.000 2.744 271 R HA 0.421 4.519 4.340 -0.403 0.000 0.279 271 R C -0.160 175.980 176.300 -0.267 0.000 0.977 271 R CA -0.922 55.171 56.100 -0.011 0.000 0.906 271 R CB 1.958 32.279 30.300 0.036 0.000 1.197 271 R HN 0.535 nan 8.270 nan 0.000 0.463 272 I N 2.177 122.605 120.570 -0.235 0.000 2.634 272 I HA -0.014 3.915 4.170 -0.403 0.000 0.284 272 I C 1.851 177.854 176.117 -0.190 0.000 1.124 272 I CA 0.294 61.405 61.300 -0.314 0.000 1.417 272 I CB 0.720 38.651 38.000 -0.115 0.000 1.396 272 I HN 0.764 nan 8.210 nan 0.000 0.571 273 A N 5.508 128.230 122.820 -0.164 0.000 1.896 273 A HA -0.273 3.806 4.320 -0.403 0.000 0.220 273 A C 1.747 179.414 177.584 0.137 0.000 1.206 273 A CA 2.439 54.462 52.037 -0.022 0.000 0.647 273 A CB -0.812 18.276 19.000 0.147 0.000 0.828 273 A HN 0.815 nan 8.150 nan 0.000 0.455 274 D N -0.598 119.901 120.400 0.165 0.000 2.127 274 D HA -0.232 4.166 4.640 -0.403 0.000 0.190 274 D C 1.846 178.240 176.300 0.156 0.000 1.000 274 D CA 1.756 55.873 54.000 0.195 0.000 0.839 274 D CB -0.424 40.431 40.800 0.093 0.000 0.955 274 D HN 0.630 nan 8.370 nan 0.000 0.446 275 N N -0.110 118.632 118.700 0.070 0.000 2.061 275 N HA -0.182 4.317 4.740 -0.403 0.000 0.193 275 N C 1.648 177.201 175.510 0.073 0.000 1.030 275 N CA 1.374 54.461 53.050 0.061 0.000 0.856 275 N CB -0.136 38.374 38.487 0.039 0.000 1.023 275 N HN 0.163 nan 8.380 nan 0.000 0.424 276 M N -1.219 118.377 119.600 -0.006 0.000 2.159 276 M HA -0.096 4.143 4.480 -0.403 0.000 0.263 276 M C 1.290 177.530 176.300 -0.101 0.000 1.063 276 M CA 1.142 56.402 55.300 -0.067 0.000 1.110 276 M CB -0.334 32.054 32.600 -0.354 0.000 1.374 276 M HN 0.123 nan 8.290 nan 0.000 0.411 277 F N 0.399 120.371 119.950 0.038 0.000 2.451 277 F HA -0.172 4.115 4.527 -0.401 0.000 0.299 277 F C 2.632 178.455 175.800 0.037 0.000 1.101 277 F CA 1.294 59.312 58.000 0.029 0.000 1.436 277 F CB -0.536 38.466 39.000 0.004 0.000 1.074 277 F HN 0.288 nan 8.300 nan 0.000 0.553 278 Q N -0.525 119.388 119.800 0.188 0.000 2.178 278 Q HA -0.097 4.001 4.340 -0.403 0.000 0.195 278 Q C 2.134 178.192 176.000 0.097 0.000 0.960 278 Q CA 0.483 56.359 55.803 0.123 0.000 0.843 278 Q CB 0.037 28.831 28.738 0.094 0.000 0.927 278 Q HN 0.137 nan 8.270 nan 0.000 0.487 279 Q N 0.956 120.819 119.800 0.105 0.000 2.170 279 Q HA -0.136 3.962 4.340 -0.403 0.000 0.203 279 Q C 2.196 178.255 176.000 0.099 0.000 0.976 279 Q CA 1.402 57.248 55.803 0.072 0.000 0.858 279 Q CB -0.347 28.424 28.738 0.055 0.000 0.907 279 Q HN 0.686 nan 8.270 nan 0.000 0.433 280 I N -3.046 117.656 120.570 0.220 0.000 2.454 280 I HA -0.184 3.744 4.170 -0.403 0.000 0.254 280 I C 1.903 178.087 176.117 0.110 0.000 1.156 280 I CA 1.219 62.656 61.300 0.229 0.000 1.433 280 I CB -0.374 37.730 38.000 0.172 0.000 1.082 280 I HN 0.005 nan 8.210 nan 0.000 0.432 281 I N 0.815 121.436 120.570 0.085 0.000 2.628 281 I HA -0.044 3.884 4.170 -0.403 0.000 0.255 281 I C 2.456 178.588 176.117 0.024 0.000 1.119 281 I CA 0.932 62.263 61.300 0.051 0.000 1.448 281 I CB 0.079 38.111 38.000 0.053 0.000 1.133 281 I HN 0.106 nan 8.210 nan 0.000 0.438 282 I N -0.125 120.458 120.570 0.022 0.000 2.406 282 I HA -0.105 3.823 4.170 -0.403 0.000 0.249 282 I C 1.653 177.762 176.117 -0.012 0.000 1.122 282 I CA 0.928 62.231 61.300 0.005 0.000 1.431 282 I CB 0.214 38.219 38.000 0.007 0.000 1.087 282 I HN 0.106 nan 8.210 nan 0.000 0.424 283 R N 0.609 121.088 120.500 -0.036 0.000 2.533 283 R HA 0.155 4.254 4.340 -0.403 0.000 0.268 283 R C -2.068 174.149 176.300 -0.138 0.000 1.303 283 R CA -0.822 55.233 56.100 -0.075 0.000 1.429 283 R CB 0.561 30.808 30.300 -0.090 0.000 1.361 283 R HN -0.064 nan 8.270 nan 0.000 0.745 284 P HA -0.240 nan 4.420 nan 0.000 0.218 284 P C 0.478 177.722 177.300 -0.093 0.000 1.146 284 P CA 1.416 64.491 63.100 -0.042 0.000 0.820 284 P CB 0.183 31.911 31.700 0.047 0.000 0.778 285 E N 0.319 120.464 120.200 -0.091 0.000 2.463 285 E HA -0.198 3.910 4.350 -0.403 0.000 0.201 285 E C 1.791 178.317 176.600 -0.123 0.000 1.045 285 E CA 0.610 56.970 56.400 -0.067 0.000 0.872 285 E CB -0.497 29.174 29.700 -0.048 0.000 0.797 285 E HN 0.223 nan 8.360 nan 0.000 0.538 286 E N 0.556 120.582 120.200 -0.289 0.000 2.274 286 E HA -0.074 4.035 4.350 -0.403 0.000 0.194 286 E C -0.482 175.934 176.600 -0.307 0.000 0.996 286 E CA 0.592 56.774 56.400 -0.362 0.000 0.840 286 E CB 0.056 29.419 29.700 -0.562 0.000 0.772 286 E HN 0.289 nan 8.360 nan 0.000 0.491 287 Y N 0.062 120.369 120.300 0.011 0.000 2.310 287 Y HA 0.296 4.605 4.550 -0.402 0.000 0.326 287 Y C 0.934 176.850 175.900 0.026 0.000 1.151 287 Y CA -0.955 57.153 58.100 0.013 0.000 1.195 287 Y CB 1.097 39.559 38.460 0.003 0.000 1.210 287 Y HN -0.091 nan 8.280 nan 0.000 0.483 288 D N 0.943 121.467 120.400 0.207 0.000 2.949 288 D HA 0.239 4.638 4.640 -0.403 0.000 0.247 288 D C -0.372 176.004 176.300 0.126 0.000 1.552 288 D CA 0.415 54.497 54.000 0.136 0.000 1.231 288 D CB 0.373 41.234 40.800 0.103 0.000 0.990 288 D HN 0.430 nan 8.370 nan 0.000 0.270 289 I N 1.897 122.521 120.570 0.090 0.000 2.354 289 I HA 0.316 4.244 4.170 -0.403 0.000 0.292 289 I C -0.320 175.816 176.117 0.031 0.000 0.989 289 I CA -0.594 60.741 61.300 0.059 0.000 1.188 289 I CB 2.124 40.102 38.000 -0.037 0.000 1.342 289 I HN 0.111 nan 8.210 nan 0.000 0.457 290 I N 7.091 127.685 120.570 0.040 0.000 2.339 290 I HA 0.329 4.258 4.170 -0.403 0.000 0.290 290 I C -0.510 175.633 176.117 0.042 0.000 0.994 290 I CA -0.508 60.773 61.300 -0.030 0.000 1.191 290 I CB 1.631 39.549 38.000 -0.137 0.000 1.343 290 I HN 0.366 nan 8.210 nan 0.000 0.458 291 L N 6.982 128.224 121.223 0.032 0.000 2.280 291 L HA 0.777 4.875 4.340 -0.403 0.000 0.287 291 L C -0.432 176.533 176.870 0.159 0.000 1.023 291 L CA -0.145 54.767 54.840 0.121 0.000 0.819 291 L CB 1.118 43.221 42.059 0.073 0.000 1.212 291 L HN 0.772 nan 8.230 nan 0.000 0.420 292 A N 7.225 130.111 122.820 0.110 0.000 2.539 292 A HA 0.900 4.978 4.320 -0.403 0.000 0.296 292 A C -2.814 174.582 177.584 -0.314 0.000 1.073 292 A CA -1.321 50.647 52.037 -0.116 0.000 0.700 292 A CB 2.017 20.929 19.000 -0.147 0.000 1.296 292 A HN 0.463 nan 8.150 nan 0.000 0.405 293 P HA 0.111 nan 4.420 nan 0.000 0.277 293 P C 0.397 177.514 177.300 -0.306 0.000 1.276 293 P CA -0.248 62.459 63.100 -0.654 0.000 0.788 293 P CB 0.692 31.896 31.700 -0.827 0.000 1.114 294 N N -0.453 118.114 118.700 -0.221 0.000 2.018 294 N HA -0.135 4.363 4.740 -0.403 0.000 0.196 294 N C 1.632 176.987 175.510 -0.258 0.000 1.043 294 N CA 1.542 54.431 53.050 -0.267 0.000 0.856 294 N CB -1.166 37.166 38.487 -0.257 0.000 1.042 294 N HN 0.070 nan 8.380 nan 0.000 0.423 295 V N 1.360 121.204 119.914 -0.117 0.000 2.379 295 V HA -0.127 3.752 4.120 -0.403 0.000 0.245 295 V C 2.021 177.894 176.094 -0.367 0.000 1.044 295 V CA 1.319 63.519 62.300 -0.166 0.000 1.036 295 V CB -0.571 31.175 31.823 -0.127 0.000 0.664 295 V HN 0.321 nan 8.190 nan 0.000 0.453 296 N N 1.191 119.772 118.700 -0.198 0.000 2.084 296 N HA -0.122 4.376 4.740 -0.403 0.000 0.190 296 N C 1.943 177.405 175.510 -0.080 0.000 1.030 296 N CA 1.769 54.777 53.050 -0.070 0.000 0.849 296 N CB -0.743 37.695 38.487 -0.082 0.000 1.012 296 N HN 0.515 nan 8.380 nan 0.000 0.423 297 G N 0.432 109.143 108.800 -0.148 0.000 2.432 297 G HA2 -0.274 3.445 3.960 -0.403 0.000 0.219 297 G HA3 -0.274 3.445 3.960 -0.403 0.000 0.219 297 G C 1.336 176.183 174.900 -0.088 0.000 1.135 297 G CA 1.056 46.082 45.100 -0.124 0.000 0.767 297 G HN 0.353 nan 8.290 nan 0.000 0.550 298 D N -0.557 119.767 120.400 -0.128 0.000 2.084 298 D HA -0.149 4.249 4.640 -0.403 0.000 0.194 298 D C 2.116 178.482 176.300 0.110 0.000 0.990 298 D CA 0.922 54.883 54.000 -0.066 0.000 0.826 298 D CB -0.181 40.554 40.800 -0.109 0.000 0.971 298 D HN 0.295 nan 8.370 nan 0.000 0.453 299 Y N 0.025 120.393 120.300 0.114 0.000 2.145 299 Y HA -0.030 4.277 4.550 -0.405 0.000 0.286 299 Y C 2.308 178.330 175.900 0.203 0.000 1.145 299 Y CA 0.211 58.427 58.100 0.194 0.000 1.148 299 Y CB -1.085 37.573 38.460 0.331 0.000 0.981 299 Y HN 0.076 nan 8.280 nan 0.000 0.507 300 I N -0.459 120.256 120.570 0.242 0.000 2.264 300 I HA -0.272 3.656 4.170 -0.403 0.000 0.248 300 I C 2.301 178.436 176.117 0.030 0.000 1.111 300 I CA 1.327 62.630 61.300 0.004 0.000 1.382 300 I CB -0.700 37.179 38.000 -0.203 0.000 1.060 300 I HN 0.006 nan 8.210 nan 0.000 0.418 301 S N 0.290 116.012 115.700 0.036 0.000 2.368 301 S HA -0.166 4.062 4.470 -0.403 0.000 0.224 301 S C 1.676 176.311 174.600 0.059 0.000 1.029 301 S CA 1.405 59.619 58.200 0.023 0.000 0.988 301 S CB -0.404 62.792 63.200 -0.006 0.000 0.838 301 S HN 0.519 nan 8.310 nan 0.000 0.462 302 D N 1.796 122.260 120.400 0.106 0.000 2.117 302 D HA -0.049 4.349 4.640 -0.403 0.000 0.197 302 D C 2.170 178.527 176.300 0.096 0.000 0.987 302 D CA 1.288 55.351 54.000 0.105 0.000 0.829 302 D CB -0.349 40.534 40.800 0.139 0.000 0.961 302 D HN 0.407 nan 8.370 nan 0.000 0.460 303 A N 1.477 124.372 122.820 0.125 0.000 1.855 303 A HA 0.005 4.083 4.320 -0.403 0.000 0.215 303 A C 2.393 180.026 177.584 0.082 0.000 1.191 303 A CA 2.164 54.270 52.037 0.114 0.000 0.613 303 A CB -0.824 18.283 19.000 0.178 0.000 0.829 303 A HN 0.226 nan 8.150 nan 0.000 0.442 304 A N -0.328 122.532 122.820 0.067 0.000 1.873 304 A HA 0.007 4.086 4.320 -0.403 0.000 0.218 304 A C 2.482 180.102 177.584 0.060 0.000 1.193 304 A CA 2.245 54.317 52.037 0.057 0.000 0.629 304 A CB -1.633 17.388 19.000 0.034 0.000 0.826 304 A HN 0.908 nan 8.150 nan 0.000 0.447 305 G N -0.782 108.051 108.800 0.054 0.000 2.475 305 G HA2 -0.039 3.679 3.960 -0.403 0.000 0.220 305 G HA3 -0.039 3.679 3.960 -0.403 0.000 0.220 305 G C 1.588 176.523 174.900 0.058 0.000 1.125 305 G CA 1.491 46.623 45.100 0.054 0.000 0.755 305 G HN 0.941 nan 8.290 nan 0.000 0.565 306 A N 0.292 123.145 122.820 0.056 0.000 2.067 306 A HA 0.271 4.350 4.320 -0.403 0.000 0.217 306 A C 2.317 179.928 177.584 0.044 0.000 1.156 306 A CA 0.637 52.702 52.037 0.047 0.000 0.683 306 A CB -0.217 18.807 19.000 0.041 0.000 0.808 306 A HN 0.361 nan 8.150 nan 0.000 0.455 307 L N -0.250 121.005 121.223 0.053 0.000 2.129 307 L HA -0.084 4.014 4.340 -0.403 0.000 0.212 307 L C 1.105 178.011 176.870 0.060 0.000 1.087 307 L CA 0.889 55.757 54.840 0.047 0.000 0.757 307 L CB -0.769 41.324 42.059 0.055 0.000 0.896 307 L HN 0.653 nan 8.230 nan 0.000 0.434 308 I N -2.699 117.925 120.570 0.089 0.000 2.562 308 I HA 0.639 4.567 4.170 -0.403 0.000 0.301 308 I C 0.581 176.750 176.117 0.087 0.000 1.003 308 I CA -0.854 60.525 61.300 0.132 0.000 1.127 308 I CB 1.394 39.501 38.000 0.177 0.000 1.304 308 I HN -0.164 nan 8.210 nan 0.000 0.446 309 G N 3.452 112.303 108.800 0.084 0.000 2.491 309 G HA2 0.082 3.800 3.960 -0.403 0.000 0.238 309 G HA3 0.082 3.800 3.960 -0.403 0.000 0.238 309 G C 0.018 174.946 174.900 0.047 0.000 1.277 309 G CA -0.016 45.107 45.100 0.038 0.000 0.851 309 G HN 1.242 nan 8.290 nan 0.000 0.573 310 N N 0.803 119.528 118.700 0.042 0.000 2.422 310 N HA -0.174 4.324 4.740 -0.403 0.000 0.289 310 N C 1.072 176.622 175.510 0.068 0.000 1.385 310 N CA -0.147 52.939 53.050 0.061 0.000 0.639 310 N CB -0.358 38.167 38.487 0.064 0.000 0.914 310 N HN 0.489 nan 8.380 nan 0.000 0.516 311 I N 1.563 122.175 120.570 0.071 0.000 2.700 311 I HA -0.110 3.818 4.170 -0.403 0.000 0.261 311 I C 2.344 178.523 176.117 0.104 0.000 1.219 311 I CA 1.340 62.687 61.300 0.077 0.000 1.463 311 I CB -0.212 37.831 38.000 0.072 0.000 1.092 311 I HN 0.651 nan 8.210 nan 0.000 0.452 312 G N 0.292 109.164 108.800 0.120 0.000 2.776 312 G HA2 -0.088 3.630 3.960 -0.403 0.000 0.209 312 G HA3 -0.088 3.630 3.960 -0.403 0.000 0.209 312 G C 1.398 176.413 174.900 0.192 0.000 1.145 312 G CA 0.054 45.268 45.100 0.191 0.000 0.791 312 G HN 0.329 nan 8.290 nan 0.000 0.530 313 M N 0.225 119.895 119.600 0.116 0.000 2.404 313 M HA 0.378 4.616 4.480 -0.403 0.000 0.271 313 M C -0.153 176.195 176.300 0.081 0.000 1.128 313 M CA 0.085 55.443 55.300 0.096 0.000 0.982 313 M CB 0.525 33.164 32.600 0.065 0.000 1.445 313 M HN -0.030 nan 8.290 nan 0.000 0.495 314 L N -0.285 120.982 121.223 0.073 0.000 2.334 314 L HA 0.716 4.814 4.340 -0.403 0.000 0.275 314 L C 0.496 177.380 176.870 0.023 0.000 1.036 314 L CA -0.802 54.068 54.840 0.049 0.000 0.807 314 L CB 1.556 43.640 42.059 0.043 0.000 1.231 314 L HN 0.048 nan 8.230 nan 0.000 0.438 315 G N 0.031 108.845 108.800 0.023 0.000 2.511 315 G HA2 0.787 4.505 3.960 -0.403 0.000 0.318 315 G HA3 0.787 4.505 3.960 -0.403 0.000 0.318 315 G C -0.866 174.031 174.900 -0.005 0.000 1.210 315 G CA -0.379 44.728 45.100 0.013 0.000 0.969 315 G HN 0.828 nan 8.290 nan 0.000 0.484 316 G N -1.756 107.030 108.800 -0.023 0.000 2.663 316 G HA2 0.907 4.625 3.960 -0.403 0.000 0.299 316 G HA3 0.907 4.625 3.960 -0.403 0.000 0.299 316 G C -1.239 173.569 174.900 -0.154 0.000 1.372 316 G CA 0.257 45.303 45.100 -0.089 0.000 0.781 316 G HN 1.810 nan 8.290 nan 0.000 0.491 317 A N -0.805 121.826 122.820 -0.315 0.000 2.586 317 A HA 0.790 4.868 4.320 -0.403 0.000 0.290 317 A C -1.645 175.591 177.584 -0.581 0.000 1.086 317 A CA -0.792 50.907 52.037 -0.563 0.000 0.665 317 A CB 1.438 19.875 19.000 -0.940 0.000 1.279 317 A HN 0.697 nan 8.150 nan 0.000 0.423 318 N N -0.148 118.164 118.700 -0.646 0.000 2.491 318 N HA 0.618 5.116 4.740 -0.403 0.000 0.274 318 N C -1.431 173.702 175.510 -0.628 0.000 1.023 318 N CA -0.149 52.580 53.050 -0.535 0.000 0.902 318 N CB 1.422 39.686 38.487 -0.372 0.000 1.267 318 N HN 0.487 nan 8.380 nan 0.000 0.503 319 I N 1.183 121.346 120.570 -0.678 0.000 2.460 319 I HA 0.640 4.569 4.170 -0.403 0.000 0.298 319 I C 1.070 176.807 176.117 -0.633 0.000 0.989 319 I CA -0.395 60.526 61.300 -0.632 0.000 1.173 319 I CB 1.671 39.215 38.000 -0.760 0.000 1.338 319 I HN 0.484 nan 8.210 nan 0.000 0.456 320 G N 2.430 110.978 108.800 -0.419 0.000 3.013 320 G HA2 0.309 4.028 3.960 -0.403 0.000 0.278 320 G HA3 0.309 4.028 3.960 -0.403 0.000 0.278 320 G C -0.050 174.777 174.900 -0.122 0.000 1.353 320 G CA -0.341 44.525 45.100 -0.390 0.000 1.043 320 G HN 0.501 nan 8.290 nan 0.000 0.523 321 D N -0.192 120.242 120.400 0.057 0.000 2.347 321 D HA 0.024 4.423 4.640 -0.403 0.000 0.215 321 D C 0.531 176.703 176.300 -0.213 0.000 0.976 321 D CA 0.907 54.965 54.000 0.097 0.000 0.884 321 D CB 0.475 41.377 40.800 0.170 0.000 0.915 321 D HN 0.631 nan 8.370 nan 0.000 0.526 322 E N -0.215 119.624 120.200 -0.601 0.000 4.230 322 E HA 0.506 4.614 4.350 -0.403 0.000 0.218 322 E C 0.235 175.835 176.600 -1.668 0.000 1.140 322 E CA -0.583 54.758 56.400 -1.766 0.000 1.405 322 E CB 1.261 30.297 29.700 -1.107 0.000 1.193 322 E HN 0.046 nan 8.360 nan 0.000 0.423 323 G N -0.176 108.077 108.800 -0.913 0.000 2.339 323 G HA2 0.483 4.202 3.960 -0.403 0.000 0.302 323 G HA3 0.483 4.202 3.960 -0.403 0.000 0.302 323 G C -1.064 173.788 174.900 -0.081 0.000 1.425 323 G CA -0.235 44.635 45.100 -0.383 0.000 0.899 323 G HN 0.380 nan 8.290 nan 0.000 0.619 324 G N -1.044 107.778 108.800 0.037 0.000 2.703 324 G HA2 0.698 4.416 3.960 -0.403 0.000 0.294 324 G HA3 0.698 4.416 3.960 -0.403 0.000 0.294 324 G C -1.086 173.724 174.900 -0.150 0.000 1.451 324 G CA -0.233 44.808 45.100 -0.098 0.000 0.869 324 G HN 1.109 nan 8.290 nan 0.000 0.516 325 M N 1.572 120.874 119.600 -0.498 0.000 2.190 325 M HA 0.733 4.971 4.480 -0.403 0.000 0.312 325 M C -1.826 174.134 176.300 -0.568 0.000 0.990 325 M CA -0.773 54.354 55.300 -0.288 0.000 0.927 325 M CB 1.179 33.662 32.600 -0.196 0.000 1.571 325 M HN 0.320 nan 8.290 nan 0.000 0.427 326 F N 3.658 123.595 119.950 -0.022 0.000 2.444 326 F HA 0.535 4.820 4.527 -0.402 0.000 0.342 326 F C -0.047 175.740 175.800 -0.023 0.000 1.121 326 F CA -0.491 57.488 58.000 -0.036 0.000 0.997 326 F CB 1.403 40.406 39.000 0.006 0.000 1.130 326 F HN 0.551 nan 8.300 nan 0.000 0.454 327 E N 1.408 121.639 120.200 0.053 0.000 2.408 327 E HA 0.847 4.955 4.350 -0.403 0.000 0.275 327 E C -1.530 175.033 176.600 -0.062 0.000 0.935 327 E CA -1.511 54.886 56.400 -0.005 0.000 0.775 327 E CB 1.984 31.653 29.700 -0.052 0.000 1.277 327 E HN 0.584 nan 8.360 nan 0.000 0.455 328 A N 1.775 124.505 122.820 -0.150 0.000 2.332 328 A HA 0.363 4.441 4.320 -0.403 0.000 0.258 328 A C 0.357 177.770 177.584 -0.285 0.000 1.087 328 A CA -0.624 51.257 52.037 -0.261 0.000 0.802 328 A CB 0.112 18.793 19.000 -0.533 0.000 1.042 328 A HN 0.579 nan 8.150 nan 0.000 0.489 329 I N 3.275 123.737 120.570 -0.181 0.000 2.293 329 I HA 0.205 4.133 4.170 -0.403 0.000 0.280 329 I C 0.121 176.245 176.117 0.012 0.000 1.075 329 I CA 0.607 61.861 61.300 -0.077 0.000 1.702 329 I CB -2.348 35.644 38.000 -0.013 0.000 1.477 329 I HN 0.811 nan 8.210 nan 0.000 0.733 330 H N -0.319 118.766 119.070 0.026 0.000 2.902 330 H HA 0.777 5.091 4.556 -0.403 0.000 0.297 330 H C -0.229 175.116 175.328 0.028 0.000 1.406 330 H CA -0.787 55.280 56.048 0.031 0.000 1.134 330 H CB 0.412 30.199 29.762 0.042 0.000 1.833 330 H HN 0.057 nan 8.280 nan 0.000 0.527 331 G N -1.153 107.842 108.800 0.325 0.000 2.641 331 G HA2 0.368 4.086 3.960 -0.403 0.000 0.239 331 G HA3 0.368 4.086 3.960 -0.403 0.000 0.239 331 G C 0.776 175.809 174.900 0.222 0.000 1.402 331 G CA -0.217 45.009 45.100 0.209 0.000 1.046 331 G HN 1.005 nan 8.290 nan 0.000 0.565 332 T N -2.791 111.828 114.554 0.107 0.000 2.985 332 T HA 0.266 4.375 4.350 -0.403 0.000 0.266 332 T C 1.623 176.339 174.700 0.026 0.000 1.076 332 T CA 1.475 63.621 62.100 0.077 0.000 1.135 332 T CB -0.402 68.495 68.868 0.049 0.000 0.890 332 T HN 2.112 nan 8.240 nan 0.000 0.480 333 A N 2.734 125.549 122.820 -0.008 0.000 2.519 333 A HA -0.076 4.003 4.320 -0.403 0.000 0.297 333 A C -0.329 177.205 177.584 -0.083 0.000 1.472 333 A CA 0.549 52.552 52.037 -0.057 0.000 0.739 333 A CB -1.948 17.042 19.000 -0.017 0.000 1.096 333 A HN 0.557 nan 8.150 nan 0.000 0.414 334 P HA -0.212 nan 4.420 nan 0.000 0.222 334 P C 1.130 178.350 177.300 -0.133 0.000 1.142 334 P CA 1.578 64.636 63.100 -0.070 0.000 0.788 334 P CB -0.045 31.624 31.700 -0.052 0.000 0.767 335 K N -0.825 119.409 120.400 -0.277 0.000 2.103 335 K HA -0.139 3.940 4.320 -0.403 0.000 0.207 335 K C 1.288 177.625 176.600 -0.439 0.000 1.048 335 K CA 1.418 57.429 56.287 -0.459 0.000 0.930 335 K CB -0.483 31.527 32.500 -0.818 0.000 0.716 335 K HN 0.296 nan 8.250 nan 0.000 0.444 336 Y N 0.030 120.313 120.300 -0.028 0.000 2.531 336 Y HA 0.379 4.688 4.550 -0.403 0.000 0.249 336 Y C 0.364 176.252 175.900 -0.020 0.000 1.168 336 Y CA -1.294 56.789 58.100 -0.029 0.000 1.226 336 Y CB -0.200 38.235 38.460 -0.043 0.000 1.177 336 Y HN -0.103 nan 8.280 nan 0.000 0.527 337 A N 0.850 123.719 122.820 0.082 0.000 2.561 337 A HA 0.360 4.439 4.320 -0.403 0.000 0.251 337 A C 1.673 179.291 177.584 0.057 0.000 1.062 337 A CA 1.047 53.120 52.037 0.060 0.000 0.761 337 A CB -0.863 18.154 19.000 0.028 0.000 0.986 337 A HN 1.052 nan 8.150 nan 0.000 0.510 338 G N 2.275 111.108 108.800 0.055 0.000 2.179 338 G HA2 -0.280 3.438 3.960 -0.403 0.000 0.257 338 G HA3 -0.280 3.438 3.960 -0.403 0.000 0.257 338 G C 0.581 175.506 174.900 0.042 0.000 1.010 338 G CA 0.904 46.029 45.100 0.042 0.000 0.736 338 G HN 0.860 nan 8.290 nan 0.000 0.513 339 K N -0.409 120.025 120.400 0.057 0.000 2.374 339 K HA 0.178 4.257 4.320 -0.403 0.000 0.202 339 K C 1.111 177.722 176.600 0.017 0.000 1.040 339 K CA 0.119 56.434 56.287 0.048 0.000 1.085 339 K CB 0.360 32.914 32.500 0.090 0.000 0.873 339 K HN 0.317 nan 8.250 nan 0.000 0.539 340 N N 0.682 119.390 118.700 0.013 0.000 2.721 340 N HA -0.179 4.319 4.740 -0.403 0.000 0.249 340 N C 0.000 175.485 175.510 -0.043 0.000 1.072 340 N CA 0.538 53.585 53.050 -0.005 0.000 0.710 340 N CB -1.198 37.288 38.487 -0.001 0.000 0.993 340 N HN 0.034 nan 8.380 nan 0.000 0.547 341 V N -1.017 118.848 119.914 -0.081 0.000 3.359 341 V HA 0.440 4.318 4.120 -0.403 0.000 0.245 341 V C 1.350 177.284 176.094 -0.267 0.000 1.247 341 V CA 0.566 62.747 62.300 -0.199 0.000 1.145 341 V CB -0.054 31.585 31.823 -0.307 0.000 0.906 341 V HN 0.584 nan 8.190 nan 0.000 0.464 342 A N 1.404 124.106 122.820 -0.197 0.000 2.536 342 A HA 0.124 4.202 4.320 -0.403 0.000 0.234 342 A C 0.336 177.844 177.584 -0.127 0.000 1.076 342 A CA 0.444 52.383 52.037 -0.164 0.000 0.769 342 A CB -0.176 18.799 19.000 -0.041 0.000 1.020 342 A HN 0.413 nan 8.150 nan 0.000 0.508 343 N N 1.462 120.085 118.700 -0.128 0.000 2.414 343 N HA 0.277 4.775 4.740 -0.403 0.000 0.256 343 N C -1.807 173.718 175.510 0.026 0.000 1.029 343 N CA -2.088 50.897 53.050 -0.109 0.000 0.948 343 N CB 1.283 39.691 38.487 -0.131 0.000 1.102 343 N HN 0.330 nan 8.380 nan 0.000 0.496 344 P HA 0.051 nan 4.420 nan 0.000 0.249 344 P C 0.740 178.154 177.300 0.191 0.000 1.229 344 P CA 0.332 63.531 63.100 0.166 0.000 0.788 344 P CB 0.364 32.166 31.700 0.170 0.000 1.072 345 T N 0.128 114.805 114.554 0.205 0.000 2.737 345 T HA -0.132 3.976 4.350 -0.403 0.000 0.269 345 T C 2.086 176.868 174.700 0.137 0.000 1.040 345 T CA 2.053 64.269 62.100 0.194 0.000 1.142 345 T CB -0.958 68.007 68.868 0.162 0.000 0.861 345 T HN 0.217 nan 8.240 nan 0.000 0.456 346 G N 1.199 110.088 108.800 0.147 0.000 2.459 346 G HA2 -0.187 3.531 3.960 -0.403 0.000 0.217 346 G HA3 -0.187 3.531 3.960 -0.403 0.000 0.217 346 G C 1.526 176.452 174.900 0.042 0.000 1.183 346 G CA 0.803 45.961 45.100 0.096 0.000 0.776 346 G HN 0.482 nan 8.290 nan 0.000 0.552 347 I N 0.804 121.409 120.570 0.058 0.000 2.394 347 I HA 0.013 3.941 4.170 -0.403 0.000 0.251 347 I C 2.483 178.634 176.117 0.057 0.000 1.136 347 I CA 0.640 61.963 61.300 0.039 0.000 1.425 347 I CB -0.070 37.961 38.000 0.050 0.000 1.079 347 I HN 0.208 nan 8.210 nan 0.000 0.425 348 I N 0.104 120.717 120.570 0.071 0.000 2.315 348 I HA -0.225 3.704 4.170 -0.403 0.000 0.248 348 I C 2.150 178.309 176.117 0.070 0.000 1.117 348 I CA 0.874 62.212 61.300 0.064 0.000 1.404 348 I CB -0.488 37.555 38.000 0.072 0.000 1.071 348 I HN 0.081 nan 8.210 nan 0.000 0.419 349 K N 0.931 121.376 120.400 0.075 0.000 2.283 349 K HA -0.022 4.056 4.320 -0.403 0.000 0.202 349 K C 2.059 178.709 176.600 0.084 0.000 1.048 349 K CA 1.189 57.520 56.287 0.075 0.000 0.948 349 K CB -0.213 32.329 32.500 0.070 0.000 0.742 349 K HN 0.297 nan 8.250 nan 0.000 0.458 350 A N 0.651 123.525 122.820 0.089 0.000 1.968 350 A HA 0.014 4.093 4.320 -0.403 0.000 0.217 350 A C 2.367 180.017 177.584 0.110 0.000 1.169 350 A CA 1.603 53.726 52.037 0.143 0.000 0.638 350 A CB -0.627 18.459 19.000 0.145 0.000 0.812 350 A HN 0.337 nan 8.150 nan 0.000 0.446 351 G N -0.390 108.453 108.800 0.073 0.000 2.402 351 G HA2 -0.218 3.501 3.960 -0.403 0.000 0.216 351 G HA3 -0.218 3.501 3.960 -0.403 0.000 0.216 351 G C 1.446 176.361 174.900 0.025 0.000 1.162 351 G CA 0.995 46.122 45.100 0.045 0.000 0.777 351 G HN 0.630 nan 8.290 nan 0.000 0.539 352 E N -0.308 119.927 120.200 0.059 0.000 2.058 352 E HA -0.149 3.959 4.350 -0.403 0.000 0.194 352 E C 2.388 179.031 176.600 0.072 0.000 0.997 352 E CA 0.986 57.428 56.400 0.071 0.000 0.801 352 E CB -0.192 29.555 29.700 0.077 0.000 0.746 352 E HN 0.290 nan 8.360 nan 0.000 0.450 353 L N 0.971 122.251 121.223 0.094 0.000 2.017 353 L HA -0.181 3.917 4.340 -0.403 0.000 0.208 353 L C 2.487 179.412 176.870 0.092 0.000 1.073 353 L CA 2.168 57.111 54.840 0.172 0.000 0.745 353 L CB -0.619 41.603 42.059 0.270 0.000 0.894 353 L HN 0.316 nan 8.230 nan 0.000 0.432 354 M N -1.677 117.735 119.600 -0.313 0.000 2.080 354 M HA -0.251 3.987 4.480 -0.403 0.000 0.260 354 M C 2.068 178.147 176.300 -0.368 0.000 1.068 354 M CA 1.868 56.575 55.300 -0.987 0.000 1.109 354 M CB -0.179 31.606 32.600 -1.359 0.000 1.342 354 M HN 0.323 nan 8.290 nan 0.000 0.405 355 L N 0.686 121.811 121.223 -0.164 0.000 2.042 355 L HA -0.202 3.897 4.340 -0.403 0.000 0.210 355 L C 2.501 179.406 176.870 0.058 0.000 1.076 355 L CA 1.902 56.733 54.840 -0.016 0.000 0.749 355 L CB -1.163 40.967 42.059 0.119 0.000 0.893 355 L HN 0.361 nan 8.230 nan 0.000 0.432 356 R N -2.275 118.280 120.500 0.092 0.000 2.075 356 R HA -0.212 3.886 4.340 -0.403 0.000 0.232 356 R C 2.254 178.616 176.300 0.104 0.000 1.126 356 R CA 1.299 57.493 56.100 0.156 0.000 0.963 356 R CB -0.474 29.889 30.300 0.106 0.000 0.858 356 R HN 0.420 nan 8.270 nan 0.000 0.435 357 W N 1.196 122.410 121.300 -0.143 0.000 2.363 357 W HA -0.110 4.308 4.660 -0.403 0.000 0.296 357 W C 1.676 177.872 176.519 -0.538 0.000 1.212 357 W CA 1.173 58.285 57.345 -0.390 0.000 1.260 357 W CB -0.059 29.012 29.460 -0.648 0.000 1.131 357 W HN 0.139 nan 8.180 nan 0.000 0.530 358 M N -0.196 119.259 119.600 -0.242 0.000 2.630 358 M HA 0.021 4.259 4.480 -0.403 0.000 0.254 358 M C 1.672 177.909 176.300 -0.105 0.000 1.092 358 M CA 1.533 56.701 55.300 -0.220 0.000 1.087 358 M CB -0.576 31.691 32.600 -0.555 0.000 1.453 358 M HN 0.126 nan 8.290 nan 0.000 0.509 359 G N -0.835 107.960 108.800 -0.007 0.000 2.159 359 G HA2 -0.205 3.513 3.960 -0.403 0.000 0.256 359 G HA3 -0.205 3.513 3.960 -0.403 0.000 0.256 359 G C -0.411 174.679 174.900 0.315 0.000 0.977 359 G CA -0.340 44.806 45.100 0.076 0.000 0.652 359 G HN 0.516 nan 8.290 nan 0.000 0.531 360 W N 2.241 123.550 121.300 0.014 0.000 1.705 360 W HA 0.462 4.881 4.660 -0.402 0.000 0.361 360 W C 1.024 177.635 176.519 0.153 0.000 0.690 360 W CA -1.437 55.963 57.345 0.091 0.000 1.989 360 W CB -0.893 28.626 29.460 0.099 0.000 1.903 360 W HN 0.141 nan 8.180 nan 0.000 0.364 361 N N 0.685 119.559 118.700 0.290 0.000 2.223 361 N HA -0.173 4.325 4.740 -0.403 0.000 0.185 361 N C 1.249 176.854 175.510 0.158 0.000 1.016 361 N CA 1.371 54.539 53.050 0.197 0.000 0.863 361 N CB 0.035 38.593 38.487 0.120 0.000 0.983 361 N HN 0.283 nan 8.380 nan 0.000 0.429 362 E N 1.238 121.535 120.200 0.162 0.000 2.118 362 E HA -0.079 4.029 4.350 -0.403 0.000 0.195 362 E C 1.908 178.487 176.600 -0.035 0.000 0.992 362 E CA 1.263 57.679 56.400 0.027 0.000 0.804 362 E CB -0.314 29.349 29.700 -0.062 0.000 0.741 362 E HN 0.402 nan 8.360 nan 0.000 0.458 363 A N 0.459 123.302 122.820 0.039 0.000 1.970 363 A HA 0.167 4.245 4.320 -0.403 0.000 0.216 363 A C 2.270 179.906 177.584 0.086 0.000 1.170 363 A CA 1.261 53.315 52.037 0.028 0.000 0.645 363 A CB -0.435 18.677 19.000 0.185 0.000 0.816 363 A HN 0.263 nan 8.150 nan 0.000 0.447 364 A N -0.009 122.891 122.820 0.133 0.000 1.968 364 A HA -0.091 3.988 4.320 -0.403 0.000 0.217 364 A C 1.651 179.280 177.584 0.076 0.000 1.169 364 A CA 1.677 53.781 52.037 0.112 0.000 0.638 364 A CB -0.373 18.708 19.000 0.136 0.000 0.812 364 A HN 0.388 nan 8.150 nan 0.000 0.446 365 D N -0.096 120.342 120.400 0.063 0.000 2.224 365 D HA -0.030 4.369 4.640 -0.403 0.000 0.205 365 D C 1.892 178.202 176.300 0.017 0.000 0.965 365 D CA 0.585 54.610 54.000 0.041 0.000 0.852 365 D CB -0.171 40.649 40.800 0.034 0.000 0.947 365 D HN 0.432 nan 8.370 nan 0.000 0.494 366 L N 0.266 121.490 121.223 0.001 0.000 2.027 366 L HA -0.112 3.986 4.340 -0.403 0.000 0.206 366 L C 2.431 179.296 176.870 -0.008 0.000 1.074 366 L CA 0.769 55.598 54.840 -0.019 0.000 0.745 366 L CB -0.245 41.787 42.059 -0.045 0.000 0.898 366 L HN 0.014 nan 8.230 nan 0.000 0.433 367 I N -0.220 120.355 120.570 0.009 0.000 2.127 367 I HA -0.337 3.592 4.170 -0.403 0.000 0.241 367 I C 2.647 178.772 176.117 0.014 0.000 1.075 367 I CA 1.632 62.938 61.300 0.011 0.000 1.334 367 I CB -0.387 37.634 38.000 0.035 0.000 1.040 367 I HN 0.366 nan 8.210 nan 0.000 0.405 368 E N 1.308 121.525 120.200 0.028 0.000 2.097 368 E HA -0.328 3.780 4.350 -0.403 0.000 0.196 368 E C 2.112 178.722 176.600 0.016 0.000 1.000 368 E CA 1.657 58.075 56.400 0.030 0.000 0.804 368 E CB 0.056 29.781 29.700 0.042 0.000 0.740 368 E HN 0.142 nan 8.360 nan 0.000 0.454 369 K N 0.509 120.915 120.400 0.009 0.000 2.062 369 K HA -0.005 4.073 4.320 -0.403 0.000 0.205 369 K C 1.772 178.368 176.600 -0.007 0.000 1.051 369 K CA 1.381 57.669 56.287 0.001 0.000 0.941 369 K CB -0.488 32.010 32.500 -0.003 0.000 0.719 369 K HN 0.204 nan 8.250 nan 0.000 0.440 370 A N 0.500 123.310 122.820 -0.016 0.000 1.930 370 A HA -0.059 4.019 4.320 -0.403 0.000 0.217 370 A C 2.226 179.794 177.584 -0.025 0.000 1.175 370 A CA 1.471 53.489 52.037 -0.032 0.000 0.627 370 A CB -0.586 18.381 19.000 -0.054 0.000 0.815 370 A HN 0.310 nan 8.150 nan 0.000 0.443 371 I N -0.096 120.469 120.570 -0.008 0.000 2.142 371 I HA -0.263 3.665 4.170 -0.403 0.000 0.240 371 I C 2.255 178.393 176.117 0.034 0.000 1.078 371 I CA 1.214 62.534 61.300 0.033 0.000 1.343 371 I CB -0.544 37.491 38.000 0.058 0.000 1.046 371 I HN 0.280 nan 8.210 nan 0.000 0.405 372 N N 0.958 119.663 118.700 0.008 0.000 2.037 372 N HA -0.220 4.279 4.740 -0.403 0.000 0.196 372 N C 1.894 177.403 175.510 -0.001 0.000 1.034 372 N CA 1.756 54.800 53.050 -0.011 0.000 0.861 372 N CB -0.390 38.087 38.487 -0.016 0.000 1.039 372 N HN 0.323 nan 8.380 nan 0.000 0.427 373 M N 0.197 119.799 119.600 0.002 0.000 2.117 373 M HA -0.096 4.142 4.480 -0.403 0.000 0.262 373 M C 2.188 178.498 176.300 0.017 0.000 1.065 373 M CA 1.559 56.862 55.300 0.005 0.000 1.114 373 M CB -0.228 32.370 32.600 -0.003 0.000 1.361 373 M HN 0.162 nan 8.290 nan 0.000 0.408 374 A N 0.503 123.341 122.820 0.029 0.000 1.898 374 A HA -0.090 3.989 4.320 -0.403 0.000 0.216 374 A C 2.061 179.700 177.584 0.092 0.000 1.181 374 A CA 1.318 53.393 52.037 0.064 0.000 0.620 374 A CB -0.794 18.255 19.000 0.082 0.000 0.819 374 A HN 0.464 nan 8.150 nan 0.000 0.442 375 I N -0.040 120.580 120.570 0.083 0.000 2.353 375 I HA -0.238 3.690 4.170 -0.403 0.000 0.248 375 I C 2.665 178.798 176.117 0.027 0.000 1.119 375 I CA 1.544 62.877 61.300 0.055 0.000 1.417 375 I CB -0.337 37.679 38.000 0.027 0.000 1.078 375 I HN 0.480 nan 8.210 nan 0.000 0.421 376 R N 0.455 120.965 120.500 0.017 0.000 2.189 376 R HA -0.139 3.960 4.340 -0.403 0.000 0.218 376 R C 1.236 177.549 176.300 0.021 0.000 1.074 376 R CA 1.469 57.577 56.100 0.014 0.000 0.991 376 R CB -0.405 29.900 30.300 0.008 0.000 0.883 376 R HN 0.156 nan 8.270 nan 0.000 0.457 377 D N 0.773 121.188 120.400 0.026 0.000 2.336 377 D HA 0.056 4.454 4.640 -0.403 0.000 0.228 377 D C -0.339 175.980 176.300 0.031 0.000 1.120 377 D CA -0.076 53.939 54.000 0.026 0.000 0.839 377 D CB 0.026 40.840 40.800 0.024 0.000 0.932 377 D HN 0.001 nan 8.370 nan 0.000 0.509 378 K N 0.123 120.543 120.400 0.032 0.000 3.016 378 K HA -0.176 3.903 4.320 -0.403 0.000 0.262 378 K C -0.719 175.902 176.600 0.036 0.000 1.043 378 K CA 0.555 56.859 56.287 0.029 0.000 0.761 378 K CB -0.986 31.528 32.500 0.022 0.000 1.230 378 K HN 0.150 nan 8.250 nan 0.000 0.485 379 K N 0.375 120.813 120.400 0.063 0.000 2.360 379 K HA 0.334 4.413 4.320 -0.403 0.000 0.235 379 K C 0.157 176.844 176.600 0.146 0.000 1.077 379 K CA -0.412 55.934 56.287 0.098 0.000 1.035 379 K CB 0.325 32.891 32.500 0.111 0.000 1.623 379 K HN 0.139 nan 8.250 nan 0.000 0.462 380 V N -1.995 117.932 119.914 0.022 0.000 3.158 380 V HA 0.625 4.503 4.120 -0.403 0.000 0.311 380 V C 0.326 176.293 176.094 -0.212 0.000 1.181 380 V CA -1.015 61.198 62.300 -0.145 0.000 1.054 380 V CB 1.499 33.253 31.823 -0.114 0.000 1.085 380 V HN 0.518 nan 8.190 nan 0.000 0.446 381 T N -0.635 113.703 114.554 -0.361 0.000 2.824 381 T HA 0.362 4.470 4.350 -0.403 0.000 0.277 381 T C 1.021 175.594 174.700 -0.211 0.000 0.975 381 T CA 0.425 62.356 62.100 -0.282 0.000 0.966 381 T CB 1.125 69.787 68.868 -0.345 0.000 1.054 381 T HN 1.152 nan 8.240 nan 0.000 0.533 382 Q N 1.336 121.008 119.800 -0.214 0.000 2.077 382 Q HA -0.263 3.835 4.340 -0.403 0.000 0.206 382 Q C 1.643 177.517 176.000 -0.210 0.000 0.989 382 Q CA 2.494 58.169 55.803 -0.213 0.000 0.853 382 Q CB -0.995 27.593 28.738 -0.249 0.000 0.907 382 Q HN 0.843 nan 8.270 nan 0.000 0.418 383 D N 0.101 120.385 120.400 -0.192 0.000 2.280 383 D HA -0.192 4.206 4.640 -0.403 0.000 0.206 383 D C 1.482 177.777 176.300 -0.008 0.000 0.988 383 D CA 1.361 55.301 54.000 -0.099 0.000 0.886 383 D CB 0.012 40.771 40.800 -0.068 0.000 0.914 383 D HN 0.420 nan 8.370 nan 0.000 0.473 384 I N 0.915 121.459 120.570 -0.043 0.000 3.194 384 I HA 0.095 4.024 4.170 -0.403 0.000 0.271 384 I C 2.844 178.968 176.117 0.012 0.000 1.150 384 I CA 0.528 61.863 61.300 0.058 0.000 1.440 384 I CB -1.340 36.660 38.000 0.001 0.000 1.276 384 I HN -0.007 nan 8.210 nan 0.000 0.457 385 A N 2.575 125.348 122.820 -0.078 0.000 1.927 385 A HA -0.254 3.825 4.320 -0.403 0.000 0.220 385 A C 2.245 179.744 177.584 -0.141 0.000 1.185 385 A CA 2.262 54.248 52.037 -0.085 0.000 0.639 385 A CB -0.972 17.967 19.000 -0.102 0.000 0.820 385 A HN 0.574 nan 8.150 nan 0.000 0.451 386 R N -1.783 118.541 120.500 -0.294 0.000 2.417 386 R HA -0.057 4.041 4.340 -0.403 0.000 0.220 386 R C 0.756 176.686 176.300 -0.617 0.000 1.128 386 R CA 1.764 57.575 56.100 -0.483 0.000 1.048 386 R CB -0.604 29.291 30.300 -0.674 0.000 0.835 386 R HN 0.558 nan 8.270 nan 0.000 0.483 387 F N 0.187 120.126 119.950 -0.019 0.000 2.789 387 F HA 0.284 4.569 4.527 -0.403 0.000 0.320 387 F C 1.642 177.438 175.800 -0.006 0.000 1.079 387 F CA -0.720 57.274 58.000 -0.009 0.000 1.205 387 F CB 0.531 39.528 39.000 -0.006 0.000 1.046 387 F HN -0.077 nan 8.300 nan 0.000 0.586 388 M N -0.439 119.240 119.600 0.131 0.000 2.475 388 M HA 0.551 4.789 4.480 -0.403 0.000 0.283 388 M C 0.950 177.274 176.300 0.039 0.000 1.165 388 M CA 0.187 55.537 55.300 0.083 0.000 0.976 388 M CB 0.191 32.831 32.600 0.068 0.000 1.428 388 M HN 0.036 nan 8.290 nan 0.000 0.495 389 G N 2.323 111.136 108.800 0.021 0.000 2.372 389 G HA2 -0.090 3.628 3.960 -0.403 0.000 0.290 389 G HA3 -0.090 3.628 3.960 -0.403 0.000 0.290 389 G C -0.284 174.613 174.900 -0.005 0.000 0.965 389 G CA 0.431 45.531 45.100 0.001 0.000 1.263 389 G HN 1.018 nan 8.290 nan 0.000 0.498 390 V N -3.478 116.425 119.914 -0.018 0.000 3.188 390 V HA 0.866 4.745 4.120 -0.403 0.000 0.305 390 V C -0.177 175.898 176.094 -0.031 0.000 1.232 390 V CA -2.243 60.047 62.300 -0.017 0.000 1.043 390 V CB 1.846 33.665 31.823 -0.006 0.000 1.068 390 V HN 0.161 nan 8.190 nan 0.000 0.439 391 K N 2.602 122.987 120.400 -0.025 0.000 2.336 391 K HA 0.693 4.771 4.320 -0.403 0.000 0.290 391 K C 0.469 177.047 176.600 -0.037 0.000 1.067 391 K CA 0.801 57.069 56.287 -0.032 0.000 0.962 391 K CB 0.385 32.872 32.500 -0.021 0.000 1.008 391 K HN 1.166 nan 8.250 nan 0.000 0.467 392 A N 4.121 126.905 122.820 -0.059 0.000 2.520 392 A HA 0.152 4.230 4.320 -0.403 0.000 0.235 392 A C -0.102 177.450 177.584 -0.053 0.000 1.065 392 A CA -0.110 51.882 52.037 -0.074 0.000 0.764 392 A CB 0.030 18.963 19.000 -0.112 0.000 1.002 392 A HN 0.694 nan 8.150 nan 0.000 0.502 393 L N 1.717 122.914 121.223 -0.043 0.000 2.375 393 L HA 0.519 4.617 4.340 -0.403 0.000 0.268 393 L C 1.303 178.160 176.870 -0.022 0.000 1.058 393 L CA -0.554 54.285 54.840 -0.003 0.000 0.803 393 L CB 1.242 43.342 42.059 0.068 0.000 1.212 393 L HN 0.887 nan 8.230 nan 0.000 0.451 394 G N 0.005 108.805 108.800 0.000 0.000 2.621 394 G HA2 0.231 3.949 3.960 -0.403 0.000 0.271 394 G HA3 0.231 3.949 3.960 -0.403 0.000 0.271 394 G C 0.754 175.671 174.900 0.028 0.000 1.236 394 G CA -0.192 44.901 45.100 -0.012 0.000 0.958 394 G HN 0.680 nan 8.290 nan 0.000 0.512 395 T N -0.030 114.532 114.554 0.014 0.000 2.674 395 T HA -0.102 4.006 4.350 -0.403 0.000 0.265 395 T C 2.329 177.083 174.700 0.089 0.000 1.039 395 T CA 1.369 63.503 62.100 0.058 0.000 1.150 395 T CB -0.167 68.717 68.868 0.027 0.000 0.864 395 T HN 0.411 nan 8.240 nan 0.000 0.427 396 K N 0.589 121.016 120.400 0.045 0.000 2.057 396 K HA -0.118 3.961 4.320 -0.403 0.000 0.207 396 K C 2.435 179.053 176.600 0.030 0.000 1.049 396 K CA 1.354 57.658 56.287 0.027 0.000 0.931 396 K CB -0.110 32.397 32.500 0.011 0.000 0.714 396 K HN 0.308 nan 8.250 nan 0.000 0.440 397 E N -0.205 120.021 120.200 0.044 0.000 2.106 397 E HA -0.183 3.925 4.350 -0.403 0.000 0.192 397 E C 1.651 178.292 176.600 0.070 0.000 0.984 397 E CA 1.010 57.434 56.400 0.041 0.000 0.806 397 E CB -0.289 29.434 29.700 0.038 0.000 0.750 397 E HN 0.375 nan 8.360 nan 0.000 0.458 398 Y N 0.857 121.143 120.300 -0.023 0.000 2.145 398 Y HA -0.228 4.080 4.550 -0.403 0.000 0.286 398 Y C 2.261 178.151 175.900 -0.017 0.000 1.145 398 Y CA 1.552 59.639 58.100 -0.021 0.000 1.148 398 Y CB -0.294 38.151 38.460 -0.024 0.000 0.981 398 Y HN 0.052 nan 8.280 nan 0.000 0.507 399 A N 0.520 123.260 122.820 -0.132 0.000 1.892 399 A HA -0.256 3.823 4.320 -0.403 0.000 0.218 399 A C 1.940 179.411 177.584 -0.187 0.000 1.188 399 A CA 2.176 54.084 52.037 -0.216 0.000 0.631 399 A CB -1.007 17.949 19.000 -0.074 0.000 0.822 399 A HN 0.616 nan 8.150 nan 0.000 0.447 400 D N -0.852 119.486 120.400 -0.103 0.000 2.149 400 D HA -0.158 4.240 4.640 -0.403 0.000 0.198 400 D C 1.896 178.140 176.300 -0.093 0.000 0.990 400 D CA 1.695 55.649 54.000 -0.077 0.000 0.839 400 D CB -0.244 40.532 40.800 -0.040 0.000 0.948 400 D HN 0.601 nan 8.370 nan 0.000 0.460 401 E N 0.829 120.962 120.200 -0.110 0.000 2.153 401 E HA -0.092 4.016 4.350 -0.403 0.000 0.194 401 E C 2.227 178.739 176.600 -0.145 0.000 0.988 401 E CA 0.572 56.912 56.400 -0.099 0.000 0.811 401 E CB -0.339 29.325 29.700 -0.061 0.000 0.746 401 E HN 0.270 nan 8.360 nan 0.000 0.466 402 L N -0.067 121.006 121.223 -0.250 0.000 2.093 402 L HA -0.082 4.016 4.340 -0.403 0.000 0.208 402 L C 2.449 179.238 176.870 -0.135 0.000 1.085 402 L CA 0.833 55.533 54.840 -0.233 0.000 0.755 402 L CB -0.362 41.493 42.059 -0.340 0.000 0.904 402 L HN 0.206 nan 8.230 nan 0.000 0.435 403 I N 0.631 121.130 120.570 -0.119 0.000 2.142 403 I HA -0.322 3.607 4.170 -0.403 0.000 0.240 403 I C 2.674 178.756 176.117 -0.059 0.000 1.078 403 I CA 1.681 62.936 61.300 -0.075 0.000 1.343 403 I CB -0.314 37.648 38.000 -0.063 0.000 1.046 403 I HN 0.343 nan 8.210 nan 0.000 0.405 404 K N 1.375 121.741 120.400 -0.056 0.000 2.211 404 K HA -0.113 3.966 4.320 -0.403 0.000 0.203 404 K C 1.940 178.515 176.600 -0.041 0.000 1.050 404 K CA 1.401 57.663 56.287 -0.042 0.000 0.945 404 K CB -0.341 32.139 32.500 -0.034 0.000 0.732 404 K HN 0.303 nan 8.250 nan 0.000 0.451 405 I N 1.387 121.926 120.570 -0.051 0.000 2.202 405 I HA -0.216 3.712 4.170 -0.403 0.000 0.242 405 I C 2.567 178.659 176.117 -0.042 0.000 1.091 405 I CA 1.348 62.622 61.300 -0.044 0.000 1.368 405 I CB -0.226 37.744 38.000 -0.051 0.000 1.058 405 I HN 0.204 nan 8.210 nan 0.000 0.410 406 M N -0.206 119.365 119.600 -0.049 0.000 2.358 406 M HA -0.225 4.014 4.480 -0.403 0.000 0.264 406 M C 1.621 177.894 176.300 -0.044 0.000 1.064 406 M CA 1.281 56.553 55.300 -0.047 0.000 1.093 406 M CB -0.553 32.018 32.600 -0.049 0.000 1.401 406 M HN 0.195 nan 8.290 nan 0.000 0.440 407 D N 0.579 120.955 120.400 -0.040 0.000 2.264 407 D HA -0.074 4.324 4.640 -0.403 0.000 0.208 407 D C 0.904 177.185 176.300 -0.033 0.000 0.966 407 D CA 1.257 55.236 54.000 -0.035 0.000 0.864 407 D CB 0.261 41.043 40.800 -0.030 0.000 0.933 407 D HN 0.389 nan 8.370 nan 0.000 0.499 408 T N -1.430 113.105 114.554 -0.031 0.000 3.533 408 T HA 0.428 4.536 4.350 -0.403 0.000 0.275 408 T C 0.516 175.200 174.700 -0.026 0.000 1.000 408 T CA -0.721 61.363 62.100 -0.027 0.000 1.015 408 T CB -0.707 68.149 68.868 -0.021 0.000 1.153 408 T HN 0.185 nan 8.240 nan 0.000 0.504 409 I N 0.000 120.551 120.570 -0.031 0.000 2.984 409 I HA 0.000 3.928 4.170 -0.403 0.000 0.288 409 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 409 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 409 I HN 0.000 nan 8.210 nan 0.000 0.494