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_A 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 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 2.588 123.666 121.223 -0.241 0.000 2.129 2 L HA -0.057 4.233 4.340 -0.083 0.000 0.212 2 L C -0.353 176.224 176.870 -0.489 0.000 1.087 2 L CA 2.251 56.835 54.840 -0.426 0.000 0.757 2 L CB -0.285 41.355 42.059 -0.699 0.000 0.896 2 L HN 0.557 nan 8.230 nan 0.000 0.434 3 Y N -0.426 119.825 120.300 -0.081 0.000 2.341 3 Y HA 0.487 4.987 4.550 -0.083 0.000 0.337 3 Y C 0.268 176.141 175.900 -0.046 0.000 1.014 3 Y CA -1.479 56.561 58.100 -0.100 0.000 1.111 3 Y CB 0.871 39.256 38.460 -0.125 0.000 1.194 3 Y HN -0.181 nan 8.280 nan 0.000 0.462 4 K N 2.592 123.070 120.400 0.130 0.000 2.231 4 K HA 0.213 4.483 4.320 -0.083 0.000 0.255 4 K C -0.493 176.144 176.600 0.063 0.000 1.108 4 K CA -0.243 56.090 56.287 0.077 0.000 0.997 4 K CB 0.020 32.556 32.500 0.060 0.000 1.549 4 K HN 0.540 nan 8.250 nan 0.000 0.419 5 E N 4.131 124.374 120.200 0.072 0.000 2.415 5 E HA -0.008 4.292 4.350 -0.083 0.000 0.263 5 E C -1.871 174.745 176.600 0.027 0.000 0.995 5 E CA -1.445 54.981 56.400 0.044 0.000 0.915 5 E CB 0.083 29.859 29.700 0.126 0.000 0.951 5 E HN 0.337 nan 8.360 nan 0.000 0.449 6 P HA -0.077 nan 4.420 nan 0.000 0.265 6 P C -0.147 177.165 177.300 0.021 0.000 1.222 6 P CA 0.279 63.383 63.100 0.005 0.000 0.767 6 P CB 0.537 32.228 31.700 -0.016 0.000 0.801 7 E N 1.381 121.600 120.200 0.031 0.000 2.511 7 E HA -0.141 4.159 4.350 -0.083 0.000 0.196 7 E C 0.534 177.152 176.600 0.030 0.000 1.066 7 E CA 0.248 56.669 56.400 0.036 0.000 0.871 7 E CB -0.155 29.565 29.700 0.033 0.000 0.863 7 E HN 0.294 nan 8.360 nan 0.000 0.520 8 D N 0.929 121.343 120.400 0.025 0.000 2.367 8 D HA 0.094 4.685 4.640 -0.083 0.000 0.207 8 D C 0.502 176.813 176.300 0.018 0.000 1.034 8 D CA 0.379 54.392 54.000 0.022 0.000 0.861 8 D CB 0.400 41.214 40.800 0.024 0.000 0.943 8 D HN 0.219 nan 8.370 nan 0.000 0.515 9 G N -0.586 108.222 108.800 0.013 0.000 2.552 9 G HA2 0.617 4.527 3.960 -0.083 0.000 0.324 9 G HA3 0.617 4.527 3.960 -0.083 0.000 0.324 9 G C -0.727 174.194 174.900 0.036 0.000 1.217 9 G CA -0.561 44.542 45.100 0.006 0.000 0.989 9 G HN 0.079 nan 8.290 nan 0.000 0.490 10 E N -0.545 119.676 120.200 0.035 0.000 2.343 10 E HA 0.272 4.572 4.350 -0.083 0.000 0.270 10 E C -0.543 176.103 176.600 0.077 0.000 0.895 10 E CA -0.887 55.548 56.400 0.059 0.000 0.767 10 E CB 2.598 32.314 29.700 0.026 0.000 1.248 10 E HN 0.633 nan 8.360 nan 0.000 0.440 11 K N 1.801 122.266 120.400 0.108 0.000 2.219 11 K HA 0.298 4.568 4.320 -0.083 0.000 0.258 11 K C -0.328 176.242 176.600 -0.050 0.000 1.008 11 K CA -0.324 56.026 56.287 0.104 0.000 0.928 11 K CB 0.680 33.189 32.500 0.016 0.000 0.983 11 K HN 0.406 nan 8.250 nan 0.000 0.484 12 I N 2.315 122.808 120.570 -0.129 0.000 2.441 12 I HA 0.095 4.215 4.170 -0.083 0.000 0.287 12 I C 0.054 175.793 176.117 -0.630 0.000 1.049 12 I CA -0.575 60.512 61.300 -0.356 0.000 1.381 12 I CB 1.104 38.852 38.000 -0.420 0.000 1.409 12 I HN 0.579 nan 8.210 nan 0.000 0.523 13 K N 5.261 125.287 120.400 -0.623 0.000 2.132 13 K HA 0.677 4.947 4.320 -0.083 0.000 0.241 13 K C -1.219 174.787 176.600 -0.991 0.000 1.000 13 K CA -0.207 55.732 56.287 -0.580 0.000 0.911 13 K CB 0.928 33.294 32.500 -0.224 0.000 1.093 13 K HN 0.225 nan 8.250 nan 0.000 0.460 14 F N 0.119 120.026 119.950 -0.071 0.000 2.561 14 F HA 0.281 4.759 4.527 -0.082 0.000 0.313 14 F C -0.599 175.215 175.800 0.023 0.000 1.126 14 F CA -0.865 57.112 58.000 -0.038 0.000 0.918 14 F CB 1.957 40.902 39.000 -0.092 0.000 1.199 14 F HN 0.276 nan 8.300 nan 0.000 0.444 15 D N 3.675 124.204 120.400 0.214 0.000 2.542 15 D HA 0.229 4.819 4.640 -0.083 0.000 0.252 15 D C -0.290 176.117 176.300 0.178 0.000 1.222 15 D CA -0.424 53.670 54.000 0.156 0.000 0.895 15 D CB 1.016 41.877 40.800 0.102 0.000 1.207 15 D HN 0.656 nan 8.370 nan 0.000 0.558 16 K N 2.248 122.743 120.400 0.158 0.000 2.960 16 K HA -0.260 4.010 4.320 -0.083 0.000 0.259 16 K C 0.948 177.672 176.600 0.206 0.000 1.025 16 K CA 0.875 57.253 56.287 0.151 0.000 0.756 16 K CB -1.319 31.248 32.500 0.110 0.000 1.221 16 K HN 0.792 nan 8.250 nan 0.000 0.483 17 G N 0.047 109.013 108.800 0.276 0.000 2.232 17 G HA2 -0.362 3.548 3.960 -0.083 0.000 0.226 17 G HA3 -0.362 3.548 3.960 -0.083 0.000 0.226 17 G C 0.016 175.229 174.900 0.521 0.000 0.996 17 G CA 0.292 45.619 45.100 0.379 0.000 0.626 17 G HN 0.331 nan 8.290 nan 0.000 0.509 18 K N 0.521 121.157 120.400 0.394 0.000 2.339 18 K HA 0.325 4.595 4.320 -0.083 0.000 0.286 18 K C -0.323 176.565 176.600 0.480 0.000 1.050 18 K CA -0.783 55.734 56.287 0.384 0.000 0.956 18 K CB 0.144 32.769 32.500 0.208 0.000 0.990 18 K HN 0.117 nan 8.250 nan 0.000 0.475 19 W N 5.483 126.896 121.300 0.188 0.000 2.356 19 W HA 0.155 4.764 4.660 -0.086 0.000 0.311 19 W C -0.097 176.387 176.519 -0.058 0.000 1.328 19 W CA -0.621 56.759 57.345 0.058 0.000 1.251 19 W CB 0.302 29.862 29.460 0.166 0.000 1.280 19 W HN 0.287 nan 8.180 nan 0.000 0.524 20 I N 5.829 126.374 120.570 -0.042 0.000 2.337 20 I HA 0.170 4.290 4.170 -0.083 0.000 0.285 20 I C -0.320 175.746 176.117 -0.085 0.000 1.041 20 I CA -1.192 60.086 61.300 -0.038 0.000 1.199 20 I CB 0.081 38.037 38.000 -0.072 0.000 1.370 20 I HN -0.058 nan 8.210 nan 0.000 0.470 21 V N 8.703 128.628 119.914 0.018 0.000 2.398 21 V HA 0.417 4.487 4.120 -0.083 0.000 0.286 21 V C -1.817 174.333 176.094 0.093 0.000 1.026 21 V CA -1.334 60.978 62.300 0.019 0.000 0.868 21 V CB 1.476 33.307 31.823 0.014 0.000 0.982 21 V HN 0.551 nan 8.190 nan 0.000 0.443 22 P HA 0.309 nan 4.420 nan 0.000 0.277 22 P C 0.533 177.934 177.300 0.168 0.000 1.276 22 P CA -0.520 62.623 63.100 0.072 0.000 0.788 22 P CB 0.622 32.340 31.700 0.030 0.000 1.114 23 N N -0.239 118.524 118.700 0.105 0.000 2.424 23 N HA -0.022 4.668 4.740 -0.083 0.000 0.178 23 N C 0.029 175.623 175.510 0.139 0.000 1.060 23 N CA 0.898 54.005 53.050 0.095 0.000 0.901 23 N CB 0.144 38.617 38.487 -0.025 0.000 0.979 23 N HN 0.294 nan 8.380 nan 0.000 0.451 24 K N 1.366 121.824 120.400 0.096 0.000 2.961 24 K HA 0.305 4.575 4.320 -0.083 0.000 0.187 24 K C -2.623 173.989 176.600 0.021 0.000 1.110 24 K CA -1.536 54.788 56.287 0.061 0.000 0.968 24 K CB 1.670 34.188 32.500 0.030 0.000 1.287 24 K HN 0.128 nan 8.250 nan 0.000 0.578 25 P HA 0.111 nan 4.420 nan 0.000 0.275 25 P C 0.105 177.311 177.300 -0.158 0.000 1.228 25 P CA -0.362 62.690 63.100 -0.081 0.000 0.786 25 P CB 1.302 32.906 31.700 -0.159 0.000 0.927 26 V N 5.172 125.003 119.914 -0.139 0.000 2.465 26 V HA 0.296 4.366 4.120 -0.083 0.000 0.279 26 V C 0.673 176.610 176.094 -0.262 0.000 1.045 26 V CA -0.191 61.952 62.300 -0.263 0.000 0.938 26 V CB 0.537 32.091 31.823 -0.448 0.000 0.986 26 V HN 0.405 nan 8.190 nan 0.000 0.467 27 I N 5.619 126.008 120.570 -0.303 0.000 2.478 27 I HA 0.316 4.436 4.170 -0.083 0.000 0.287 27 I C -0.851 175.270 176.117 0.007 0.000 1.042 27 I CA -0.745 60.443 61.300 -0.187 0.000 1.067 27 I CB 1.931 39.708 38.000 -0.372 0.000 1.233 27 I HN 0.338 nan 8.210 nan 0.000 0.431 28 L N 7.078 128.334 121.223 0.055 0.000 2.452 28 L HA 0.271 4.561 4.340 -0.083 0.000 0.267 28 L C -0.530 176.521 176.870 0.302 0.000 1.188 28 L CA 0.084 54.971 54.840 0.079 0.000 0.821 28 L CB 0.010 42.084 42.059 0.026 0.000 1.102 28 L HN 0.479 nan 8.230 nan 0.000 0.470 29 Y N 0.513 120.898 120.300 0.142 0.000 2.513 29 Y HA 0.766 5.266 4.550 -0.084 0.000 0.340 29 Y C -1.208 174.742 175.900 0.083 0.000 1.055 29 Y CA -1.464 56.730 58.100 0.157 0.000 1.020 29 Y CB 0.930 39.502 38.460 0.187 0.000 1.301 29 Y HN 0.376 nan 8.280 nan 0.000 0.453 30 I N 4.477 125.188 120.570 0.235 0.000 2.410 30 I HA 0.292 4.412 4.170 -0.083 0.000 0.286 30 I C 0.582 176.832 176.117 0.222 0.000 1.009 30 I CA -0.507 60.885 61.300 0.153 0.000 1.111 30 I CB 2.073 40.151 38.000 0.129 0.000 1.262 30 I HN 0.865 nan 8.210 nan 0.000 0.443 31 E N 4.347 124.682 120.200 0.226 0.000 2.085 31 E HA -0.023 4.277 4.350 -0.083 0.000 0.194 31 E C 1.144 177.824 176.600 0.133 0.000 0.994 31 E CA 0.936 57.453 56.400 0.194 0.000 0.801 31 E CB 0.016 29.821 29.700 0.175 0.000 0.743 31 E HN 0.921 nan 8.360 nan 0.000 0.453 32 G N 1.233 110.103 108.800 0.118 0.000 2.728 32 G HA2 -0.176 3.734 3.960 -0.083 0.000 0.294 32 G HA3 -0.176 3.734 3.960 -0.083 0.000 0.294 32 G C -0.988 173.959 174.900 0.078 0.000 1.342 32 G CA -0.267 44.889 45.100 0.093 0.000 0.866 32 G HN 0.103 nan 8.290 nan 0.000 0.534 33 D N 0.452 120.892 120.400 0.068 0.000 2.388 33 D HA 0.595 5.185 4.640 -0.083 0.000 0.254 33 D C 1.482 177.818 176.300 0.060 0.000 1.111 33 D CA 1.268 55.301 54.000 0.055 0.000 0.993 33 D CB 0.603 41.429 40.800 0.044 0.000 1.118 33 D HN 1.753 nan 8.370 nan 0.000 0.502 34 G N 0.846 109.674 108.800 0.047 0.000 2.634 34 G HA2 -0.351 3.560 3.960 -0.083 0.000 0.318 34 G HA3 -0.351 3.560 3.960 -0.083 0.000 0.318 34 G C 1.137 176.073 174.900 0.060 0.000 1.207 34 G CA 0.781 45.910 45.100 0.047 0.000 0.987 34 G HN 0.717 nan 8.290 nan 0.000 0.547 35 I N 0.584 121.199 120.570 0.076 0.000 3.444 35 I HA 0.337 4.457 4.170 -0.083 0.000 0.287 35 I C 2.341 178.512 176.117 0.090 0.000 1.302 35 I CA 1.389 62.737 61.300 0.080 0.000 1.368 35 I CB -0.868 37.181 38.000 0.081 0.000 1.048 35 I HN 0.637 nan 8.210 nan 0.000 0.487 36 G N 2.826 111.685 108.800 0.098 0.000 2.599 36 G HA2 -0.226 3.684 3.960 -0.083 0.000 0.219 36 G HA3 -0.226 3.684 3.960 -0.083 0.000 0.219 36 G C -0.422 174.527 174.900 0.082 0.000 1.193 36 G CA 1.439 46.600 45.100 0.101 0.000 0.778 36 G HN 0.392 nan 8.290 nan 0.000 0.589 37 P HA -0.080 nan 4.420 nan 0.000 0.214 37 P C 1.730 179.051 177.300 0.035 0.000 1.163 37 P CA 1.671 64.808 63.100 0.061 0.000 0.889 37 P CB -0.077 31.657 31.700 0.055 0.000 0.790 38 E N -0.536 119.686 120.200 0.036 0.000 2.038 38 E HA -0.179 4.121 4.350 -0.083 0.000 0.195 38 E C 2.076 178.688 176.600 0.019 0.000 1.000 38 E CA 1.450 57.864 56.400 0.024 0.000 0.803 38 E CB -0.656 29.062 29.700 0.030 0.000 0.750 38 E HN 0.358 nan 8.360 nan 0.000 0.448 39 I N -1.155 119.440 120.570 0.043 0.000 2.353 39 I HA -0.123 3.997 4.170 -0.083 0.000 0.248 39 I C 2.169 178.294 176.117 0.013 0.000 1.119 39 I CA 1.171 62.503 61.300 0.052 0.000 1.417 39 I CB -0.525 37.543 38.000 0.113 0.000 1.078 39 I HN -0.120 nan 8.210 nan 0.000 0.421 40 T N 1.642 116.197 114.554 0.001 0.000 2.777 40 T HA -0.082 4.218 4.350 -0.083 0.000 0.266 40 T C 1.801 176.380 174.700 -0.203 0.000 1.040 40 T CA 1.679 63.739 62.100 -0.066 0.000 1.141 40 T CB -0.416 68.450 68.868 -0.003 0.000 0.868 40 T HN 0.411 nan 8.240 nan 0.000 0.444 41 N N 1.350 119.952 118.700 -0.164 0.000 2.188 41 N HA 0.012 4.702 4.740 -0.083 0.000 0.184 41 N C 2.139 177.524 175.510 -0.209 0.000 1.018 41 N CA 1.182 54.092 53.050 -0.234 0.000 0.858 41 N CB -0.366 38.044 38.487 -0.128 0.000 0.989 41 N HN 0.405 nan 8.380 nan 0.000 0.426 42 A N 1.101 123.849 122.820 -0.119 0.000 1.930 42 A HA 0.060 4.330 4.320 -0.083 0.000 0.217 42 A C 2.386 179.907 177.584 -0.105 0.000 1.175 42 A CA 1.691 53.676 52.037 -0.085 0.000 0.627 42 A CB -0.619 18.367 19.000 -0.022 0.000 0.815 42 A HN 0.306 nan 8.150 nan 0.000 0.443 43 A N -0.001 122.750 122.820 -0.115 0.000 1.877 43 A HA -0.084 4.186 4.320 -0.083 0.000 0.216 43 A C 2.122 179.603 177.584 -0.171 0.000 1.186 43 A CA 1.495 53.471 52.037 -0.103 0.000 0.620 43 A CB -0.596 18.357 19.000 -0.079 0.000 0.822 43 A HN 0.478 nan 8.150 nan 0.000 0.443 44 I N -0.618 119.723 120.570 -0.383 0.000 2.208 44 I HA -0.285 3.835 4.170 -0.083 0.000 0.245 44 I C 2.582 178.537 176.117 -0.270 0.000 1.097 44 I CA 1.918 62.848 61.300 -0.617 0.000 1.363 44 I CB -0.191 37.090 38.000 -1.198 0.000 1.051 44 I HN 0.389 nan 8.210 nan 0.000 0.413 45 K N 0.621 120.892 120.400 -0.214 0.000 2.057 45 K HA -0.182 4.088 4.320 -0.083 0.000 0.207 45 K C 2.053 178.626 176.600 -0.044 0.000 1.049 45 K CA 1.913 58.136 56.287 -0.105 0.000 0.931 45 K CB 0.005 32.446 32.500 -0.099 0.000 0.714 45 K HN 0.363 nan 8.250 nan 0.000 0.440 46 V N -1.324 118.560 119.914 -0.050 0.000 2.488 46 V HA -0.107 3.963 4.120 -0.083 0.000 0.246 46 V C 2.001 178.112 176.094 0.028 0.000 1.046 46 V CA 1.197 63.480 62.300 -0.028 0.000 1.053 46 V CB -0.503 31.287 31.823 -0.054 0.000 0.679 46 V HN 0.216 nan 8.190 nan 0.000 0.458 47 I N 1.292 121.903 120.570 0.069 0.000 2.226 47 I HA -0.152 3.968 4.170 -0.083 0.000 0.245 47 I C 2.535 178.779 176.117 0.212 0.000 1.100 47 I CA 1.733 63.133 61.300 0.166 0.000 1.374 47 I CB -0.624 37.547 38.000 0.284 0.000 1.057 47 I HN 0.334 nan 8.210 nan 0.000 0.413 48 N N 0.707 119.537 118.700 0.218 0.000 2.244 48 N HA -0.161 4.529 4.740 -0.083 0.000 0.183 48 N C 1.836 177.423 175.510 0.127 0.000 1.016 48 N CA 0.919 54.101 53.050 0.220 0.000 0.866 48 N CB -0.212 38.406 38.487 0.218 0.000 0.980 48 N HN 0.213 nan 8.380 nan 0.000 0.430 49 K N 1.331 121.775 120.400 0.074 0.000 2.155 49 K HA 0.127 4.397 4.320 -0.083 0.000 0.203 49 K C 1.673 178.286 176.600 0.021 0.000 1.052 49 K CA 0.613 56.919 56.287 0.032 0.000 0.948 49 K CB -0.105 32.395 32.500 0.001 0.000 0.728 49 K HN 0.076 nan 8.250 nan 0.000 0.448 50 A N 0.586 123.429 122.820 0.039 0.000 1.873 50 A HA -0.091 4.179 4.320 -0.083 0.000 0.215 50 A C 2.398 179.986 177.584 0.006 0.000 1.186 50 A CA 1.547 53.594 52.037 0.016 0.000 0.616 50 A CB -0.674 18.356 19.000 0.049 0.000 0.823 50 A HN 0.081 nan 8.150 nan 0.000 0.442 51 V N 0.249 120.235 119.914 0.121 0.000 2.295 51 V HA -0.281 3.789 4.120 -0.083 0.000 0.246 51 V C 2.584 178.731 176.094 0.088 0.000 1.049 51 V CA 2.383 64.808 62.300 0.207 0.000 1.024 51 V CB -0.687 31.348 31.823 0.352 0.000 0.648 51 V HN 0.761 nan 8.190 nan 0.000 0.447 52 E N 0.075 120.313 120.200 0.064 0.000 2.031 52 E HA -0.265 4.035 4.350 -0.083 0.000 0.193 52 E C 2.529 179.103 176.600 -0.043 0.000 0.994 52 E CA 1.097 57.514 56.400 0.027 0.000 0.800 52 E CB -0.153 29.567 29.700 0.035 0.000 0.752 52 E HN 0.262 nan 8.360 nan 0.000 0.447 53 R N 0.253 120.712 120.500 -0.069 0.000 2.120 53 R HA -0.091 4.199 4.340 -0.083 0.000 0.234 53 R C 1.937 178.123 176.300 -0.191 0.000 1.123 53 R CA 1.350 57.389 56.100 -0.102 0.000 0.975 53 R CB -0.431 29.818 30.300 -0.085 0.000 0.866 53 R HN 0.258 nan 8.270 nan 0.000 0.446 54 A N -0.950 121.662 122.820 -0.346 0.000 1.975 54 A HA -0.053 4.217 4.320 -0.083 0.000 0.215 54 A C 0.587 177.712 177.584 -0.765 0.000 1.170 54 A CA 0.790 52.425 52.037 -0.670 0.000 0.656 54 A CB 0.005 18.349 19.000 -1.092 0.000 0.821 54 A HN 0.379 nan 8.150 nan 0.000 0.449 55 Y N -1.115 119.111 120.300 -0.123 0.000 2.738 55 Y HA 0.442 4.942 4.550 -0.083 0.000 0.249 55 Y C 1.599 177.429 175.900 -0.117 0.000 1.153 55 Y CA -0.684 57.321 58.100 -0.159 0.000 1.165 55 Y CB -0.415 37.874 38.460 -0.285 0.000 1.235 55 Y HN 0.411 nan 8.280 nan 0.000 0.559 56 G N 1.823 110.621 108.800 -0.003 0.000 2.660 56 G HA2 -0.427 3.483 3.960 -0.083 0.000 0.321 56 G HA3 -0.427 3.483 3.960 -0.083 0.000 0.321 56 G C 1.344 176.256 174.900 0.020 0.000 1.246 56 G CA 1.509 46.610 45.100 0.001 0.000 1.000 56 G HN 0.729 nan 8.290 nan 0.000 0.550 57 S N -0.441 115.266 115.700 0.013 0.000 2.559 57 S HA 0.367 4.787 4.470 -0.083 0.000 0.226 57 S C 1.969 176.567 174.600 -0.004 0.000 1.000 57 S CA 1.066 59.274 58.200 0.012 0.000 0.948 57 S CB 0.427 63.633 63.200 0.011 0.000 0.870 57 S HN 1.837 nan 8.310 nan 0.000 0.497 58 S N 1.351 117.041 115.700 -0.018 0.000 2.547 58 S HA 0.169 4.589 4.470 -0.083 0.000 0.235 58 S C 0.648 175.178 174.600 -0.117 0.000 0.980 58 S CA -0.231 57.935 58.200 -0.057 0.000 0.941 58 S CB -0.264 62.898 63.200 -0.063 0.000 0.763 58 S HN 0.567 nan 8.310 nan 0.000 0.532 59 R N -0.055 120.371 120.500 -0.124 0.000 2.707 59 R HA 0.673 4.963 4.340 -0.083 0.000 0.272 59 R C -1.396 174.891 176.300 -0.021 0.000 1.011 59 R CA -0.628 55.357 56.100 -0.193 0.000 0.893 59 R CB 1.761 31.635 30.300 -0.710 0.000 1.233 59 R HN 0.390 nan 8.270 nan 0.000 0.464 60 E N 2.310 122.570 120.200 0.101 0.000 2.422 60 E HA 0.196 4.496 4.350 -0.083 0.000 0.289 60 E C -1.427 175.250 176.600 0.129 0.000 0.985 60 E CA -0.557 55.925 56.400 0.136 0.000 0.812 60 E CB 1.737 31.485 29.700 0.079 0.000 1.226 60 E HN 0.483 nan 8.360 nan 0.000 0.419 61 I N 3.880 124.466 120.570 0.027 0.000 2.352 61 I HA 0.193 4.313 4.170 -0.083 0.000 0.290 61 I C -0.099 175.801 176.117 -0.362 0.000 1.036 61 I CA -0.633 60.486 61.300 -0.302 0.000 1.336 61 I CB 0.780 38.357 38.000 -0.705 0.000 1.407 61 I HN 0.212 nan 8.210 nan 0.000 0.497 62 K N 6.963 127.189 120.400 -0.290 0.000 2.206 62 K HA 0.177 4.447 4.320 -0.083 0.000 0.268 62 K C -1.062 175.431 176.600 -0.179 0.000 1.111 62 K CA -0.302 55.894 56.287 -0.152 0.000 0.955 62 K CB -0.044 32.401 32.500 -0.092 0.000 1.406 62 K HN 0.359 nan 8.250 nan 0.000 0.427 63 W N 3.171 124.490 121.300 0.032 0.000 2.251 63 W HA 0.158 4.768 4.660 -0.083 0.000 0.327 63 W C 0.624 177.188 176.519 0.075 0.000 1.361 63 W CA -0.377 57.031 57.345 0.104 0.000 1.234 63 W CB 0.505 30.067 29.460 0.171 0.000 1.212 63 W HN 0.257 nan 8.180 nan 0.000 0.557 64 L N 4.135 125.510 121.223 0.254 0.000 2.406 64 L HA 0.306 4.596 4.340 -0.083 0.000 0.270 64 L C -0.209 176.484 176.870 -0.296 0.000 0.982 64 L CA -0.735 54.072 54.840 -0.055 0.000 0.843 64 L CB 1.225 43.124 42.059 -0.267 0.000 1.225 64 L HN 0.490 nan 8.230 nan 0.000 0.412 65 E N 4.279 124.175 120.200 -0.506 0.000 2.338 65 E HA 0.445 4.745 4.350 -0.083 0.000 0.272 65 E C -1.136 175.021 176.600 -0.740 0.000 1.029 65 E CA -0.546 55.284 56.400 -0.949 0.000 0.872 65 E CB 1.460 30.707 29.700 -0.755 0.000 1.015 65 E HN 0.459 nan 8.360 nan 0.000 0.417 66 V N 1.758 121.268 119.914 -0.673 0.000 2.960 66 V HA 0.504 4.574 4.120 -0.083 0.000 0.315 66 V C -1.030 174.935 176.094 -0.214 0.000 1.087 66 V CA -1.011 60.819 62.300 -0.784 0.000 0.982 66 V CB 1.074 32.509 31.823 -0.647 0.000 1.039 66 V HN 0.638 nan 8.190 nan 0.000 0.437 67 Y N 1.527 121.868 120.300 0.068 0.000 2.323 67 Y HA 0.838 5.338 4.550 -0.083 0.000 0.331 67 Y C 0.526 176.505 175.900 0.132 0.000 1.092 67 Y CA -0.312 57.858 58.100 0.117 0.000 1.150 67 Y CB 1.954 40.515 38.460 0.168 0.000 1.200 67 Y HN 1.107 nan 8.280 nan 0.000 0.472 68 A N 2.023 125.021 122.820 0.296 0.000 2.594 68 A HA 0.805 5.076 4.320 -0.083 0.000 0.295 68 A C -0.031 177.659 177.584 0.176 0.000 1.071 68 A CA -0.105 52.092 52.037 0.267 0.000 0.685 68 A CB 1.184 20.349 19.000 0.274 0.000 1.285 68 A HN 1.304 nan 8.150 nan 0.000 0.405 69 G N 0.989 109.879 108.800 0.149 0.000 2.527 69 G HA2 -0.122 3.788 3.960 -0.083 0.000 0.227 69 G HA3 -0.122 3.788 3.960 -0.083 0.000 0.227 69 G C 0.675 175.617 174.900 0.070 0.000 1.291 69 G CA 0.935 46.089 45.100 0.090 0.000 0.904 69 G HN 1.809 nan 8.290 nan 0.000 0.577 70 E N 0.468 120.694 120.200 0.044 0.000 2.274 70 E HA -0.045 4.255 4.350 -0.083 0.000 0.194 70 E C 2.136 178.738 176.600 0.002 0.000 0.996 70 E CA 1.291 57.705 56.400 0.024 0.000 0.840 70 E CB -0.055 29.655 29.700 0.017 0.000 0.772 70 E HN 0.566 nan 8.360 nan 0.000 0.491 71 K N 0.902 121.300 120.400 -0.003 0.000 2.097 71 K HA -0.059 4.211 4.320 -0.083 0.000 0.205 71 K C 2.167 178.700 176.600 -0.110 0.000 1.050 71 K CA 1.028 57.273 56.287 -0.071 0.000 0.938 71 K CB -0.120 32.335 32.500 -0.074 0.000 0.718 71 K HN 0.188 nan 8.250 nan 0.000 0.442 72 A N 1.372 124.190 122.820 -0.003 0.000 1.898 72 A HA -0.128 4.142 4.320 -0.083 0.000 0.216 72 A C 1.887 179.490 177.584 0.031 0.000 1.181 72 A CA 1.242 53.314 52.037 0.058 0.000 0.620 72 A CB -0.357 18.748 19.000 0.174 0.000 0.819 72 A HN 0.286 nan 8.150 nan 0.000 0.442 73 E N 0.282 120.500 120.200 0.030 0.000 2.110 73 E HA -0.175 4.125 4.350 -0.083 0.000 0.193 73 E C 1.943 178.540 176.600 -0.004 0.000 0.988 73 E CA 1.306 57.719 56.400 0.022 0.000 0.804 73 E CB -0.186 29.529 29.700 0.024 0.000 0.745 73 E HN 0.670 nan 8.360 nan 0.000 0.458 74 K N -0.128 120.255 120.400 -0.028 0.000 2.076 74 K HA -0.058 4.212 4.320 -0.083 0.000 0.204 74 K C 2.082 178.646 176.600 -0.061 0.000 1.051 74 K CA 0.601 56.861 56.287 -0.044 0.000 0.949 74 K CB 0.035 32.502 32.500 -0.055 0.000 0.726 74 K HN -0.019 nan 8.250 nan 0.000 0.443 75 L N 0.003 121.164 121.223 -0.104 0.000 2.162 75 L HA -0.054 4.236 4.340 -0.083 0.000 0.205 75 L C 1.656 178.507 176.870 -0.031 0.000 1.086 75 L CA 1.220 55.996 54.840 -0.107 0.000 0.778 75 L CB 0.166 42.065 42.059 -0.266 0.000 0.928 75 L HN 0.058 nan 8.230 nan 0.000 0.446 76 V N -5.178 114.736 119.914 0.000 0.000 3.111 76 V HA 0.393 4.463 4.120 -0.083 0.000 0.343 76 V C 0.302 176.408 176.094 0.020 0.000 1.417 76 V CA -0.337 61.976 62.300 0.022 0.000 1.142 76 V CB -0.653 31.202 31.823 0.052 0.000 1.114 76 V HN 0.452 nan 8.190 nan 0.000 0.520 77 N N 1.067 119.775 118.700 0.014 0.000 2.693 77 N HA -0.207 4.483 4.740 -0.083 0.000 0.249 77 N C -0.373 175.156 175.510 0.032 0.000 1.119 77 N CA 1.551 54.611 53.050 0.018 0.000 0.717 77 N CB -0.828 37.666 38.487 0.011 0.000 1.071 77 N HN 0.839 nan 8.380 nan 0.000 0.555 78 D N -1.131 119.298 120.400 0.048 0.000 2.855 78 D HA 0.319 4.909 4.640 -0.083 0.000 0.241 78 D C 0.637 177.000 176.300 0.105 0.000 1.277 78 D CA -0.628 53.413 54.000 0.069 0.000 0.918 78 D CB 1.367 42.202 40.800 0.059 0.000 1.462 78 D HN -0.057 nan 8.370 nan 0.000 0.559 79 R N 2.107 122.678 120.500 0.118 0.000 2.105 79 R HA -0.025 4.265 4.340 -0.083 0.000 0.239 79 R C 0.555 177.013 176.300 0.264 0.000 1.135 79 R CA 1.192 57.380 56.100 0.147 0.000 0.967 79 R CB -0.067 30.302 30.300 0.115 0.000 0.861 79 R HN 0.313 nan 8.270 nan 0.000 0.442 80 F N 1.942 121.926 119.950 0.056 0.000 2.646 80 F HA 0.409 4.885 4.527 -0.084 0.000 0.336 80 F C -2.436 173.405 175.800 0.069 0.000 1.437 80 F CA -3.494 54.544 58.000 0.062 0.000 1.142 80 F CB 0.757 39.783 39.000 0.043 0.000 1.530 80 F HN -0.099 nan 8.300 nan 0.000 0.591 81 P HA -0.135 nan 4.420 nan 0.000 0.269 81 P C 0.673 177.856 177.300 -0.195 0.000 1.200 81 P CA 0.270 63.337 63.100 -0.056 0.000 0.779 81 P CB 1.047 32.774 31.700 0.044 0.000 0.841 82 K N 1.657 121.985 120.400 -0.120 0.000 2.057 82 K HA -0.194 4.076 4.320 -0.083 0.000 0.206 82 K C 1.653 178.193 176.600 -0.099 0.000 1.050 82 K CA 1.655 57.868 56.287 -0.124 0.000 0.935 82 K CB -0.159 32.300 32.500 -0.070 0.000 0.715 82 K HN 0.238 nan 8.250 nan 0.000 0.439 83 E N 0.037 120.206 120.200 -0.053 0.000 2.153 83 E HA -0.122 4.178 4.350 -0.083 0.000 0.194 83 E C 1.840 178.552 176.600 0.187 0.000 0.988 83 E CA 1.693 58.108 56.400 0.024 0.000 0.811 83 E CB -0.227 29.391 29.700 -0.137 0.000 0.746 83 E HN 0.305 nan 8.360 nan 0.000 0.466 84 T N 0.608 115.229 114.554 0.112 0.000 2.857 84 T HA -0.114 4.186 4.350 -0.083 0.000 0.266 84 T C 1.644 176.250 174.700 -0.156 0.000 1.048 84 T CA 1.044 63.144 62.100 0.000 0.000 1.139 84 T CB -0.119 68.715 68.868 -0.056 0.000 0.874 84 T HN 0.213 nan 8.240 nan 0.000 0.455 85 Q N 0.777 120.383 119.800 -0.322 0.000 2.124 85 Q HA -0.106 4.184 4.340 -0.083 0.000 0.202 85 Q C 2.267 178.208 176.000 -0.099 0.000 0.977 85 Q CA 1.202 56.834 55.803 -0.285 0.000 0.850 85 Q CB -0.142 28.390 28.738 -0.342 0.000 0.901 85 Q HN 0.616 nan 8.270 nan 0.000 0.429 86 E N 0.033 120.194 120.200 -0.066 0.000 2.150 86 E HA -0.119 4.181 4.350 -0.083 0.000 0.193 86 E C 1.945 178.544 176.600 -0.003 0.000 0.985 86 E CA 0.726 57.110 56.400 -0.027 0.000 0.814 86 E CB 0.067 29.761 29.700 -0.010 0.000 0.752 86 E HN 0.315 nan 8.360 nan 0.000 0.466 87 M N 0.209 119.828 119.600 0.033 0.000 2.254 87 M HA -0.056 4.374 4.480 -0.083 0.000 0.265 87 M C 2.256 178.611 176.300 0.092 0.000 1.066 87 M CA 1.086 56.440 55.300 0.091 0.000 1.123 87 M CB -0.556 32.047 32.600 0.005 0.000 1.388 87 M HN 0.157 nan 8.290 nan 0.000 0.425 88 L N -0.339 120.904 121.223 0.035 0.000 2.056 88 L HA -0.165 4.125 4.340 -0.083 0.000 0.207 88 L C 2.298 179.179 176.870 0.018 0.000 1.078 88 L CA 0.882 55.752 54.840 0.052 0.000 0.749 88 L CB -0.494 41.610 42.059 0.074 0.000 0.901 88 L HN 0.219 nan 8.230 nan 0.000 0.433 89 L N -0.361 120.854 121.223 -0.012 0.000 2.275 89 L HA -0.199 4.091 4.340 -0.083 0.000 0.215 89 L C 2.527 179.348 176.870 -0.082 0.000 1.119 89 L CA 1.053 55.869 54.840 -0.040 0.000 0.790 89 L CB -0.309 41.727 42.059 -0.039 0.000 0.919 89 L HN 0.275 nan 8.230 nan 0.000 0.443 90 K N -0.619 119.705 120.400 -0.127 0.000 2.141 90 K HA -0.080 4.190 4.320 -0.083 0.000 0.202 90 K C 1.945 178.298 176.600 -0.412 0.000 1.045 90 K CA 0.839 56.944 56.287 -0.303 0.000 0.971 90 K CB 0.014 32.243 32.500 -0.451 0.000 0.795 90 K HN 0.112 nan 8.250 nan 0.000 0.459 91 Y N 0.349 120.639 120.300 -0.016 0.000 2.476 91 Y HA 0.161 4.661 4.550 -0.083 0.000 0.283 91 Y C 0.702 176.605 175.900 0.005 0.000 1.109 91 Y CA 0.441 58.532 58.100 -0.015 0.000 1.246 91 Y CB 0.445 38.886 38.460 -0.031 0.000 1.068 91 Y HN 0.025 nan 8.280 nan 0.000 0.552 92 R N -1.005 119.559 120.500 0.106 0.000 4.024 92 R HA -0.176 4.114 4.340 -0.083 0.000 0.391 92 R C -0.932 175.398 176.300 0.051 0.000 1.157 92 R CA 0.793 56.914 56.100 0.036 0.000 1.215 92 R CB -2.515 27.769 30.300 -0.026 0.000 1.738 92 R HN 0.085 nan 8.270 nan 0.000 0.566 93 V N 0.760 120.751 119.914 0.128 0.000 2.525 93 V HA 0.651 4.721 4.120 -0.083 0.000 0.299 93 V C -0.396 175.837 176.094 0.232 0.000 1.034 93 V CA -0.653 61.774 62.300 0.213 0.000 0.863 93 V CB 2.012 33.968 31.823 0.222 0.000 0.999 93 V HN 0.041 nan 8.190 nan 0.000 0.423 94 V N 6.481 126.575 119.914 0.301 0.000 2.888 94 V HA 0.696 4.766 4.120 -0.083 0.000 0.309 94 V C -1.707 174.621 176.094 0.390 0.000 1.114 94 V CA -0.735 61.737 62.300 0.286 0.000 0.940 94 V CB 2.256 34.189 31.823 0.183 0.000 1.021 94 V HN 0.773 nan 8.190 nan 0.000 0.426 95 L N 6.569 128.024 121.223 0.385 0.000 2.276 95 L HA 0.669 4.959 4.340 -0.083 0.000 0.286 95 L C -0.289 176.744 176.870 0.271 0.000 1.024 95 L CA -0.006 55.049 54.840 0.359 0.000 0.826 95 L CB 0.925 43.211 42.059 0.378 0.000 1.211 95 L HN 0.798 nan 8.230 nan 0.000 0.422 96 K N 3.794 124.310 120.400 0.194 0.000 2.323 96 K HA 0.832 5.102 4.320 -0.083 0.000 0.259 96 K C 0.144 176.800 176.600 0.093 0.000 0.947 96 K CA -0.651 55.721 56.287 0.140 0.000 0.819 96 K CB 1.506 34.066 32.500 0.101 0.000 1.109 96 K HN 0.560 nan 8.250 nan 0.000 0.429 97 G N 2.746 111.606 108.800 0.100 0.000 2.683 97 G HA2 0.203 4.113 3.960 -0.083 0.000 0.260 97 G HA3 0.203 4.113 3.960 -0.083 0.000 0.260 97 G C -2.160 172.772 174.900 0.053 0.000 1.238 97 G CA -1.302 43.843 45.100 0.075 0.000 0.934 97 G HN 0.604 nan 8.290 nan 0.000 0.534 98 P HA 0.192 nan 4.420 nan 0.000 0.271 98 P C -0.733 176.601 177.300 0.056 0.000 1.216 98 P CA 0.195 63.328 63.100 0.054 0.000 0.771 98 P CB 1.043 32.815 31.700 0.121 0.000 0.864 99 L N 2.687 123.931 121.223 0.035 0.000 2.362 99 L HA 0.366 4.656 4.340 -0.083 0.000 0.275 99 L C 0.765 177.648 176.870 0.022 0.000 0.998 99 L CA -0.789 54.069 54.840 0.030 0.000 0.820 99 L CB 2.013 44.081 42.059 0.015 0.000 1.270 99 L HN 0.300 nan 8.230 nan 0.000 0.415 100 E N 1.694 121.908 120.200 0.024 0.000 2.324 100 E HA 0.124 4.424 4.350 -0.083 0.000 0.271 100 E C -0.248 176.357 176.600 0.008 0.000 1.028 100 E CA -0.209 56.202 56.400 0.017 0.000 0.890 100 E CB 0.963 30.674 29.700 0.018 0.000 1.004 100 E HN 0.502 nan 8.360 nan 0.000 0.431 101 T N 2.276 116.832 114.554 0.004 0.000 2.728 101 T HA 0.452 4.752 4.350 -0.083 0.000 0.296 101 T C -1.511 173.189 174.700 0.000 0.000 0.940 101 T CA -1.364 60.734 62.100 -0.003 0.000 1.013 101 T CB 0.771 69.636 68.868 -0.005 0.000 0.912 101 T HN 0.292 nan 8.240 nan 0.000 0.484 110 V N 3.588 123.375 119.914 -0.211 0.000 2.379 110 V HA -0.054 4.016 4.120 -0.083 0.000 0.245 110 V C 2.014 177.904 176.094 -0.340 0.000 1.044 110 V CA 2.329 64.396 62.300 -0.388 0.000 1.036 110 V CB -1.021 30.648 31.823 -0.256 0.000 0.664 110 V HN 0.522 nan 8.190 nan 0.000 0.453 111 N N 0.010 118.598 118.700 -0.188 0.000 2.043 111 N HA -0.191 4.499 4.740 -0.083 0.000 0.193 111 N C 1.920 177.339 175.510 -0.152 0.000 1.037 111 N CA 1.443 54.406 53.050 -0.145 0.000 0.851 111 N CB -0.285 38.144 38.487 -0.096 0.000 1.027 111 N HN 0.352 nan 8.380 nan 0.000 0.422 112 V N 1.565 121.399 119.914 -0.133 0.000 2.332 112 V HA -0.216 3.854 4.120 -0.083 0.000 0.248 112 V C 2.209 178.227 176.094 -0.127 0.000 1.055 112 V CA 2.143 64.379 62.300 -0.105 0.000 1.038 112 V CB -0.695 31.085 31.823 -0.071 0.000 0.651 112 V HN 0.337 nan 8.190 nan 0.000 0.450 113 A N -0.248 122.450 122.820 -0.203 0.000 1.933 113 A HA -0.151 4.119 4.320 -0.083 0.000 0.218 113 A C 2.146 179.632 177.584 -0.165 0.000 1.175 113 A CA 2.174 54.080 52.037 -0.219 0.000 0.628 113 A CB -0.605 18.133 19.000 -0.437 0.000 0.814 113 A HN 0.623 nan 8.150 nan 0.000 0.444 114 I N -1.637 118.802 120.570 -0.219 0.000 2.286 114 I HA -0.203 3.917 4.170 -0.083 0.000 0.245 114 I C 2.733 178.817 176.117 -0.055 0.000 1.104 114 I CA 1.291 62.552 61.300 -0.065 0.000 1.397 114 I CB -0.271 37.692 38.000 -0.062 0.000 1.072 114 I HN 0.257 nan 8.210 nan 0.000 0.417 115 R N 0.931 121.376 120.500 -0.091 0.000 2.080 115 R HA -0.156 4.135 4.340 -0.083 0.000 0.236 115 R C 2.279 178.546 176.300 -0.054 0.000 1.137 115 R CA 1.660 57.705 56.100 -0.092 0.000 0.943 115 R CB -0.407 29.834 30.300 -0.099 0.000 0.846 115 R HN 0.252 nan 8.270 nan 0.000 0.431 116 L N 0.424 121.625 121.223 -0.037 0.000 2.017 116 L HA -0.195 4.095 4.340 -0.083 0.000 0.208 116 L C 2.589 179.461 176.870 0.004 0.000 1.073 116 L CA 1.680 56.514 54.840 -0.010 0.000 0.745 116 L CB -0.517 41.539 42.059 -0.005 0.000 0.894 116 L HN 0.395 nan 8.230 nan 0.000 0.432 117 M N -1.235 118.377 119.600 0.019 0.000 2.460 117 M HA -0.120 4.310 4.480 -0.083 0.000 0.263 117 M C 1.395 177.699 176.300 0.006 0.000 1.071 117 M CA 1.766 57.087 55.300 0.036 0.000 1.096 117 M CB -0.099 32.560 32.600 0.098 0.000 1.408 117 M HN 0.182 nan 8.290 nan 0.000 0.463 118 L N -0.143 121.068 121.223 -0.019 0.000 2.766 118 L HA 0.213 4.503 4.340 -0.083 0.000 0.242 118 L C 0.018 176.850 176.870 -0.064 0.000 1.136 118 L CA -0.239 54.566 54.840 -0.059 0.000 0.933 118 L CB -0.025 41.983 42.059 -0.085 0.000 1.241 118 L HN 0.272 nan 8.230 nan 0.000 0.522 119 D N 1.835 122.221 120.400 -0.023 0.000 2.689 119 D HA -0.204 4.386 4.640 -0.083 0.000 0.237 119 D C -0.161 176.154 176.300 0.025 0.000 1.148 119 D CA 0.608 54.627 54.000 0.032 0.000 0.656 119 D CB -0.961 39.881 40.800 0.070 0.000 1.050 119 D HN 0.220 nan 8.370 nan 0.000 0.426 120 L N 1.486 122.657 121.223 -0.087 0.000 2.401 120 L HA 0.138 4.428 4.340 -0.083 0.000 0.283 120 L C 1.547 178.297 176.870 -0.200 0.000 1.151 120 L CA -0.639 54.060 54.840 -0.234 0.000 0.942 120 L CB -0.344 41.560 42.059 -0.259 0.000 1.283 120 L HN 0.211 nan 8.230 nan 0.000 0.442 121 Y N 1.004 121.242 120.300 -0.104 0.000 2.523 121 Y HA 0.461 4.969 4.550 -0.070 0.000 0.279 121 Y C 0.923 176.762 175.900 -0.102 0.000 1.139 121 Y CA -0.538 57.509 58.100 -0.088 0.000 1.296 121 Y CB -0.040 38.387 38.460 -0.055 0.000 1.045 121 Y HN 0.398 nan 8.280 nan 0.000 0.538 122 A N 1.726 124.231 122.820 -0.525 0.000 2.249 122 A HA 0.359 4.629 4.320 -0.083 0.000 0.314 122 A C -0.934 176.437 177.584 -0.356 0.000 1.290 122 A CA -0.694 51.145 52.037 -0.330 0.000 0.893 122 A CB -0.209 18.568 19.000 -0.371 0.000 1.165 122 A HN 0.503 nan 8.150 nan 0.000 0.530 123 N N 2.864 121.405 118.700 -0.265 0.000 2.414 123 N HA 0.394 5.085 4.740 -0.083 0.000 0.256 123 N C -0.650 174.650 175.510 -0.350 0.000 1.029 123 N CA -0.245 52.631 53.050 -0.290 0.000 0.948 123 N CB 0.320 38.674 38.487 -0.220 0.000 1.102 123 N HN 0.430 nan 8.380 nan 0.000 0.496 124 I N 3.631 123.942 120.570 -0.432 0.000 2.377 124 I HA 0.399 4.519 4.170 -0.083 0.000 0.293 124 I C -0.098 175.832 176.117 -0.312 0.000 0.987 124 I CA -0.629 60.361 61.300 -0.517 0.000 1.185 124 I CB 1.265 38.888 38.000 -0.628 0.000 1.341 124 I HN 0.506 nan 8.210 nan 0.000 0.455 125 R N 6.738 127.090 120.500 -0.248 0.000 2.576 125 R HA 0.372 4.662 4.340 -0.083 0.000 0.283 125 R C -2.760 173.490 176.300 -0.082 0.000 1.493 125 R CA -1.533 54.487 56.100 -0.133 0.000 1.170 125 R CB 1.971 32.214 30.300 -0.096 0.000 1.189 125 R HN 0.329 nan 8.270 nan 0.000 0.542 126 P HA 0.221 nan 4.420 nan 0.000 0.285 126 P C -0.573 176.737 177.300 0.016 0.000 1.259 126 P CA -0.446 62.647 63.100 -0.011 0.000 0.794 126 P CB 2.075 33.776 31.700 0.003 0.000 0.940 127 V N 4.130 124.066 119.914 0.038 0.000 2.532 127 V HA 0.521 4.591 4.120 -0.083 0.000 0.294 127 V C -0.945 175.195 176.094 0.077 0.000 1.036 127 V CA -0.558 61.774 62.300 0.052 0.000 0.876 127 V CB 1.245 33.097 31.823 0.048 0.000 1.012 127 V HN 0.727 nan 8.190 nan 0.000 0.432 128 K N 5.315 125.765 120.400 0.083 0.000 2.469 128 K HA 0.518 4.788 4.320 -0.083 0.000 0.254 128 K C -1.053 175.627 176.600 0.133 0.000 0.939 128 K CA -0.899 55.457 56.287 0.114 0.000 0.812 128 K CB 2.136 34.697 32.500 0.102 0.000 1.301 128 K HN 0.647 nan 8.250 nan 0.000 0.433 129 Y N 2.898 123.221 120.300 0.038 0.000 2.683 129 Y HA 0.190 4.690 4.550 -0.084 0.000 0.340 129 Y C -0.713 175.206 175.900 0.030 0.000 1.245 129 Y CA 0.274 58.392 58.100 0.030 0.000 1.485 129 Y CB 0.536 39.012 38.460 0.027 0.000 1.328 129 Y HN 0.476 nan 8.280 nan 0.000 0.603 130 I N 5.611 125.719 120.570 -0.770 0.000 2.439 130 I HA 0.126 4.246 4.170 -0.083 0.000 0.285 130 I C -0.744 174.694 176.117 -1.131 0.000 1.021 130 I CA -1.047 59.823 61.300 -0.717 0.000 1.091 130 I CB 1.660 39.495 38.000 -0.276 0.000 1.242 130 I HN 0.624 nan 8.210 nan 0.000 0.439 131 E N 4.938 124.577 120.200 -0.935 0.000 2.585 131 E HA 0.230 4.530 4.350 -0.083 0.000 0.252 131 E C 0.989 177.477 176.600 -0.186 0.000 0.981 131 E CA 1.484 57.621 56.400 -0.438 0.000 0.943 131 E CB 0.282 29.914 29.700 -0.112 0.000 0.923 131 E HN 0.808 nan 8.360 nan 0.000 0.486 132 G N 3.689 112.466 108.800 -0.037 0.000 2.284 132 G HA2 -0.239 3.671 3.960 -0.083 0.000 0.216 132 G HA3 -0.239 3.671 3.960 -0.083 0.000 0.216 132 G C 0.101 175.008 174.900 0.012 0.000 1.009 132 G CA -0.042 45.058 45.100 0.001 0.000 0.625 132 G HN 0.504 nan 8.290 nan 0.000 0.501 133 L N 2.073 123.285 121.223 -0.017 0.000 2.397 133 L HA 0.400 4.690 4.340 -0.083 0.000 0.271 133 L C 0.853 177.748 176.870 0.041 0.000 1.148 133 L CA -0.863 53.980 54.840 0.004 0.000 0.825 133 L CB 0.597 42.643 42.059 -0.021 0.000 1.117 133 L HN 0.172 nan 8.230 nan 0.000 0.456 134 E N 1.522 121.714 120.200 -0.014 0.000 2.425 134 E HA 0.204 4.504 4.350 -0.083 0.000 0.258 134 E C -0.369 176.216 176.600 -0.025 0.000 1.151 134 E CA 0.034 56.401 56.400 -0.054 0.000 0.958 134 E CB 1.216 30.796 29.700 -0.200 0.000 0.968 134 E HN 0.488 nan 8.360 nan 0.000 0.451 135 S N -0.025 115.657 115.700 -0.029 0.000 2.552 135 S HA 0.308 4.728 4.470 -0.083 0.000 0.272 135 S C -2.293 172.294 174.600 -0.023 0.000 1.150 135 S CA -1.002 57.195 58.200 -0.005 0.000 0.849 135 S CB 1.376 64.602 63.200 0.043 0.000 1.113 135 S HN 0.266 nan 8.310 nan 0.000 0.458 136 P HA 0.194 nan 4.420 nan 0.000 0.227 136 P C 0.050 177.352 177.300 0.003 0.000 1.161 136 P CA 0.175 63.267 63.100 -0.012 0.000 0.788 136 P CB 0.031 31.727 31.700 -0.006 0.000 0.822 137 L N 0.370 121.599 121.223 0.010 0.000 2.399 137 L HA 0.260 4.550 4.340 -0.083 0.000 0.266 137 L C 1.875 178.757 176.870 0.020 0.000 1.114 137 L CA 0.168 55.021 54.840 0.022 0.000 0.804 137 L CB 0.526 42.599 42.059 0.023 0.000 1.146 137 L HN -0.248 nan 8.230 nan 0.000 0.451 138 K N 0.278 120.723 120.400 0.074 0.000 2.243 138 K HA 0.038 4.308 4.320 -0.083 0.000 0.201 138 K C -0.357 176.264 176.600 0.034 0.000 1.051 138 K CA 0.749 57.100 56.287 0.107 0.000 0.970 138 K CB 0.194 32.839 32.500 0.243 0.000 0.755 138 K HN 0.590 nan 8.250 nan 0.000 0.465 139 H N -0.373 118.650 119.070 -0.079 0.000 2.488 139 H HA 0.160 4.666 4.556 -0.083 0.000 0.237 139 H C -2.174 173.056 175.328 -0.164 0.000 1.395 139 H CA -1.587 54.389 56.048 -0.121 0.000 1.491 139 H CB 1.368 31.077 29.762 -0.089 0.000 1.567 139 H HN 0.103 nan 8.280 nan 0.000 0.508 140 P HA 0.029 nan 4.420 nan 0.000 0.255 140 P C 0.526 177.535 177.300 -0.486 0.000 1.248 140 P CA 0.246 63.203 63.100 -0.238 0.000 0.807 140 P CB 0.887 32.492 31.700 -0.159 0.000 1.150 141 E N 1.809 121.615 120.200 -0.658 0.000 2.086 141 E HA -0.206 4.094 4.350 -0.083 0.000 0.205 141 E C 1.396 177.886 176.600 -0.183 0.000 1.027 141 E CA 1.672 57.687 56.400 -0.643 0.000 0.830 141 E CB -0.782 28.730 29.700 -0.314 0.000 0.751 141 E HN 0.380 nan 8.360 nan 0.000 0.456 142 K N 0.457 120.807 120.400 -0.083 0.000 2.469 142 K HA 0.154 4.424 4.320 -0.083 0.000 0.201 142 K C -0.549 176.075 176.600 0.040 0.000 1.028 142 K CA -0.126 56.165 56.287 0.007 0.000 1.170 142 K CB 0.699 33.200 32.500 0.002 0.000 0.874 142 K HN -0.040 nan 8.250 nan 0.000 0.507 143 V N 2.845 122.789 119.914 0.051 0.000 2.403 143 V HA -0.018 4.052 4.120 -0.083 0.000 0.265 143 V C -0.195 175.973 176.094 0.125 0.000 1.034 143 V CA 0.343 62.698 62.300 0.091 0.000 1.036 143 V CB 0.190 32.074 31.823 0.102 0.000 1.032 143 V HN 0.213 nan 8.190 nan 0.000 0.478 144 D N 6.175 126.642 120.400 0.111 0.000 2.411 144 D HA 0.390 4.980 4.640 -0.083 0.000 0.239 144 D C -0.515 175.852 176.300 0.112 0.000 1.307 144 D CA -0.398 53.669 54.000 0.111 0.000 0.930 144 D CB 0.751 41.613 40.800 0.104 0.000 1.395 144 D HN 0.544 nan 8.370 nan 0.000 0.536 145 M N 0.252 119.918 119.600 0.110 0.000 2.691 145 M HA 0.687 5.117 4.480 -0.083 0.000 0.293 145 M C -1.367 174.983 176.300 0.083 0.000 1.259 145 M CA -0.939 54.428 55.300 0.111 0.000 0.827 145 M CB 2.701 35.378 32.600 0.129 0.000 1.753 145 M HN -0.015 nan 8.290 nan 0.000 0.465 146 I N 1.964 122.586 120.570 0.086 0.000 2.500 146 I HA 0.414 4.534 4.170 -0.083 0.000 0.286 146 I C -1.229 174.950 176.117 0.102 0.000 1.063 146 I CA -0.524 60.815 61.300 0.065 0.000 1.062 146 I CB 2.215 40.262 38.000 0.079 0.000 1.223 146 I HN 0.665 nan 8.210 nan 0.000 0.435 147 I N 5.714 126.292 120.570 0.012 0.000 2.352 147 I HA 0.232 4.352 4.170 -0.083 0.000 0.290 147 I C -0.678 175.432 176.117 -0.013 0.000 1.036 147 I CA -0.055 61.254 61.300 0.015 0.000 1.336 147 I CB 0.612 38.582 38.000 -0.049 0.000 1.407 147 I HN 0.410 nan 8.210 nan 0.000 0.497 148 F N 6.265 126.175 119.950 -0.067 0.000 2.291 148 F HA 0.365 4.841 4.527 -0.085 0.000 0.368 148 F C 0.639 176.427 175.800 -0.020 0.000 1.085 148 F CA -0.508 57.468 58.000 -0.040 0.000 1.165 148 F CB 0.506 39.498 39.000 -0.013 0.000 1.429 148 F HN 0.366 nan 8.300 nan 0.000 0.503 149 R N 3.171 123.672 120.500 0.000 0.000 2.229 149 R HA 0.119 4.409 4.340 -0.083 0.000 0.328 149 R C -0.035 176.268 176.300 0.004 0.000 1.009 149 R CA -0.455 55.632 56.100 -0.022 0.000 0.864 149 R CB 0.894 31.127 30.300 -0.112 0.000 1.085 149 R HN 0.438 nan 8.270 nan 0.000 0.453 150 E N 3.104 123.351 120.200 0.078 0.000 2.351 150 E HA -0.100 4.200 4.350 -0.083 0.000 0.266 150 E C -0.421 176.167 176.600 -0.020 0.000 1.031 150 E CA 0.333 56.805 56.400 0.120 0.000 0.911 150 E CB 0.541 30.369 29.700 0.214 0.000 0.986 150 E HN 0.450 nan 8.360 nan 0.000 0.446 151 N N 2.658 121.342 118.700 -0.026 0.000 2.401 151 N HA 0.031 4.721 4.740 -0.083 0.000 0.264 151 N C -0.026 175.425 175.510 -0.098 0.000 1.238 151 N CA 0.352 53.315 53.050 -0.145 0.000 0.889 151 N CB 0.346 38.731 38.487 -0.170 0.000 1.196 151 N HN 0.426 nan 8.380 nan 0.000 0.511 152 T N -5.054 109.485 114.554 -0.024 0.000 3.186 152 T HA 0.239 4.539 4.350 -0.083 0.000 0.292 152 T C 0.131 174.854 174.700 0.039 0.000 0.915 152 T CA -0.367 61.742 62.100 0.016 0.000 0.902 152 T CB 0.457 69.356 68.868 0.053 0.000 1.192 152 T HN -0.112 nan 8.240 nan 0.000 0.563 153 D N 0.529 120.953 120.400 0.040 0.000 2.624 153 D HA 0.530 5.120 4.640 -0.083 0.000 0.257 153 D C 0.031 176.389 176.300 0.098 0.000 1.167 153 D CA 0.105 54.150 54.000 0.075 0.000 1.086 153 D CB 1.382 42.240 40.800 0.096 0.000 1.210 153 D HN 0.106 nan 8.370 nan 0.000 0.631 154 D N -1.332 119.134 120.400 0.109 0.000 3.856 154 D HA -0.216 4.374 4.640 -0.083 0.000 0.276 154 D C 1.156 177.532 176.300 0.128 0.000 2.073 154 D CA 0.644 54.714 54.000 0.116 0.000 1.163 154 D CB -0.596 40.272 40.800 0.112 0.000 0.937 154 D HN 0.323 nan 8.370 nan 0.000 1.140 155 L N 0.313 121.601 121.223 0.109 0.000 2.450 155 L HA -0.157 4.133 4.340 -0.083 0.000 0.224 155 L C 2.006 178.877 176.870 0.001 0.000 1.149 155 L CA 0.699 55.557 54.840 0.031 0.000 0.816 155 L CB -0.390 41.650 42.059 -0.031 0.000 0.932 155 L HN 0.380 nan 8.230 nan 0.000 0.449 156 Y N -0.150 120.132 120.300 -0.030 0.000 2.639 156 Y HA -0.121 4.378 4.550 -0.085 0.000 0.297 156 Y C 2.381 178.267 175.900 -0.024 0.000 1.151 156 Y CA 0.622 58.705 58.100 -0.029 0.000 1.335 156 Y CB -0.417 38.025 38.460 -0.031 0.000 0.994 156 Y HN 0.091 nan 8.280 nan 0.000 0.548 157 R N -0.486 120.079 120.500 0.108 0.000 2.237 157 R HA -0.020 4.271 4.340 -0.083 0.000 0.219 157 R C 1.765 178.069 176.300 0.006 0.000 1.080 157 R CA 0.886 57.021 56.100 0.057 0.000 0.995 157 R CB -0.416 29.914 30.300 0.050 0.000 0.875 157 R HN 0.410 nan 8.270 nan 0.000 0.462 158 G N 1.092 109.872 108.800 -0.032 0.000 2.136 158 G HA2 -0.259 3.651 3.960 -0.083 0.000 0.242 158 G HA3 -0.259 3.651 3.960 -0.083 0.000 0.242 158 G C 0.148 174.960 174.900 -0.147 0.000 0.989 158 G CA -0.210 44.839 45.100 -0.086 0.000 0.682 158 G HN 0.270 nan 8.290 nan 0.000 0.522 159 I N 1.983 122.477 120.570 -0.128 0.000 2.243 159 I HA 0.411 4.531 4.170 -0.083 0.000 0.297 159 I C 0.586 176.530 176.117 -0.288 0.000 1.161 159 I CA 0.164 61.349 61.300 -0.192 0.000 1.298 159 I CB -0.059 37.912 38.000 -0.048 0.000 1.475 159 I HN 0.498 nan 8.210 nan 0.000 0.561 160 E N 4.728 124.579 120.200 -0.582 0.000 2.430 160 E HA 0.611 4.911 4.350 -0.083 0.000 0.279 160 E C -1.735 174.369 176.600 -0.827 0.000 1.003 160 E CA -0.991 55.126 56.400 -0.471 0.000 0.801 160 E CB 1.787 31.360 29.700 -0.211 0.000 1.313 160 E HN 0.173 nan 8.360 nan 0.000 0.459 161 Y N -0.526 119.788 120.300 0.024 0.000 2.513 161 Y HA 0.408 4.907 4.550 -0.085 0.000 0.340 161 Y C -2.495 173.425 175.900 0.034 0.000 1.055 161 Y CA -2.287 55.823 58.100 0.018 0.000 1.020 161 Y CB 1.917 40.383 38.460 0.010 0.000 1.301 161 Y HN 0.417 nan 8.280 nan 0.000 0.453 162 P HA -0.016 nan 4.420 nan 0.000 0.269 162 P C 0.738 178.086 177.300 0.081 0.000 1.209 162 P CA -0.056 63.108 63.100 0.107 0.000 0.776 162 P CB 0.580 32.283 31.700 0.005 0.000 0.876 163 F N 2.026 122.010 119.950 0.057 0.000 2.346 163 F HA -0.187 4.289 4.527 -0.084 0.000 0.301 163 F C 0.708 176.531 175.800 0.038 0.000 1.070 163 F CA 1.146 59.174 58.000 0.047 0.000 1.407 163 F CB -1.282 37.738 39.000 0.033 0.000 1.072 163 F HN 0.220 nan 8.300 nan 0.000 0.543 164 N N -0.173 118.103 118.700 -0.707 0.000 2.351 164 N HA 0.132 4.822 4.740 -0.083 0.000 0.254 164 N C -0.499 174.850 175.510 -0.268 0.000 1.241 164 N CA -0.018 52.719 53.050 -0.522 0.000 0.883 164 N CB -0.238 37.774 38.487 -0.791 0.000 1.202 164 N HN 0.287 nan 8.380 nan 0.000 0.512 165 S N -0.416 115.187 115.700 -0.161 0.000 2.672 165 S HA 0.201 4.621 4.470 -0.083 0.000 0.276 165 S C 1.029 175.576 174.600 -0.088 0.000 1.207 165 S CA -0.714 57.430 58.200 -0.094 0.000 1.002 165 S CB 1.334 64.521 63.200 -0.020 0.000 0.998 165 S HN 0.391 nan 8.310 nan 0.000 0.542 166 E N 0.650 120.797 120.200 -0.089 0.000 2.204 166 E HA -0.171 4.129 4.350 -0.083 0.000 0.194 166 E C 1.064 177.586 176.600 -0.129 0.000 0.989 166 E CA 1.058 57.405 56.400 -0.089 0.000 0.824 166 E CB -0.368 29.287 29.700 -0.076 0.000 0.756 166 E HN 0.729 nan 8.360 nan 0.000 0.477 167 E N 1.694 121.769 120.200 -0.208 0.000 2.077 167 E HA -0.118 4.182 4.350 -0.083 0.000 0.193 167 E C 2.087 178.509 176.600 -0.298 0.000 0.989 167 E CA 1.462 57.624 56.400 -0.395 0.000 0.800 167 E CB -0.324 28.847 29.700 -0.883 0.000 0.746 167 E HN 0.427 nan 8.360 nan 0.000 0.452 168 A N 1.105 123.835 122.820 -0.150 0.000 1.902 168 A HA -0.244 4.026 4.320 -0.083 0.000 0.217 168 A C 2.091 179.674 177.584 -0.002 0.000 1.181 168 A CA 1.789 53.819 52.037 -0.012 0.000 0.623 168 A CB -0.443 18.592 19.000 0.058 0.000 0.818 168 A HN 0.138 nan 8.150 nan 0.000 0.443 169 K N -0.140 120.247 120.400 -0.021 0.000 2.211 169 K HA -0.113 4.157 4.320 -0.083 0.000 0.203 169 K C 1.875 178.477 176.600 0.004 0.000 1.050 169 K CA 1.350 57.637 56.287 0.000 0.000 0.945 169 K CB -0.117 32.377 32.500 -0.010 0.000 0.732 169 K HN 0.466 nan 8.250 nan 0.000 0.451 170 K N 0.399 120.781 120.400 -0.029 0.000 2.057 170 K HA -0.069 4.201 4.320 -0.083 0.000 0.206 170 K C 2.087 178.717 176.600 0.049 0.000 1.050 170 K CA 1.226 57.506 56.287 -0.013 0.000 0.935 170 K CB -0.067 32.387 32.500 -0.076 0.000 0.715 170 K HN 0.162 nan 8.250 nan 0.000 0.439 171 I N 0.951 121.539 120.570 0.031 0.000 2.179 171 I HA -0.276 3.844 4.170 -0.083 0.000 0.242 171 I C 2.434 178.646 176.117 0.159 0.000 1.088 171 I CA 1.263 62.632 61.300 0.114 0.000 1.357 171 I CB -0.190 37.866 38.000 0.093 0.000 1.051 171 I HN 0.138 nan 8.210 nan 0.000 0.409 172 R N 0.510 121.070 120.500 0.100 0.000 2.096 172 R HA -0.159 4.131 4.340 -0.083 0.000 0.235 172 R C 1.859 178.202 176.300 0.071 0.000 1.127 172 R CA 1.523 57.672 56.100 0.082 0.000 0.968 172 R CB -0.380 29.958 30.300 0.064 0.000 0.861 172 R HN 0.375 nan 8.270 nan 0.000 0.440 173 D N 0.324 120.771 120.400 0.078 0.000 2.097 173 D HA -0.158 4.432 4.640 -0.083 0.000 0.197 173 D C 1.555 177.907 176.300 0.086 0.000 0.984 173 D CA 0.928 54.968 54.000 0.066 0.000 0.826 173 D CB -0.369 40.469 40.800 0.063 0.000 0.973 173 D HN 0.044 nan 8.370 nan 0.000 0.460 174 F N 1.643 121.593 119.950 -0.001 0.000 2.043 174 F HA -0.186 4.289 4.527 -0.086 0.000 0.297 174 F C 2.111 177.916 175.800 0.008 0.000 1.121 174 F CA 1.375 59.376 58.000 0.001 0.000 1.199 174 F CB -0.604 38.397 39.000 0.000 0.000 0.968 174 F HN -0.112 nan 8.300 nan 0.000 0.478 175 L N -0.085 121.061 121.223 -0.129 0.000 2.127 175 L HA -0.221 4.069 4.340 -0.083 0.000 0.211 175 L C 2.707 179.463 176.870 -0.189 0.000 1.089 175 L CA 1.021 55.730 54.840 -0.218 0.000 0.757 175 L CB -0.688 41.373 42.059 0.004 0.000 0.899 175 L HN 0.110 nan 8.230 nan 0.000 0.434 176 R N 0.090 120.526 120.500 -0.108 0.000 2.062 176 R HA -0.096 4.194 4.340 -0.083 0.000 0.229 176 R C 2.236 178.476 176.300 -0.102 0.000 1.128 176 R CA 1.194 57.249 56.100 -0.076 0.000 0.960 176 R CB -0.228 30.055 30.300 -0.028 0.000 0.855 176 R HN 0.342 nan 8.270 nan 0.000 0.432 177 K N 0.424 120.752 120.400 -0.120 0.000 2.128 177 K HA -0.047 4.223 4.320 -0.083 0.000 0.202 177 K C 1.605 178.108 176.600 -0.163 0.000 1.050 177 K CA 0.801 57.025 56.287 -0.105 0.000 0.966 177 K CB 0.328 32.797 32.500 -0.052 0.000 0.759 177 K HN -0.066 nan 8.250 nan 0.000 0.454 178 E N 0.248 120.257 120.200 -0.319 0.000 2.170 178 E HA -0.050 4.250 4.350 -0.083 0.000 0.191 178 E C 1.405 177.814 176.600 -0.318 0.000 0.981 178 E CA 0.753 56.940 56.400 -0.355 0.000 0.830 178 E CB 0.349 29.692 29.700 -0.597 0.000 0.775 178 E HN 0.208 nan 8.360 nan 0.000 0.470 179 L N -0.226 120.785 121.223 -0.355 0.000 2.817 179 L HA 0.208 4.498 4.340 -0.083 0.000 0.248 179 L C -0.030 176.761 176.870 -0.131 0.000 1.133 179 L CA 0.075 54.786 54.840 -0.216 0.000 0.935 179 L CB 0.102 42.029 42.059 -0.219 0.000 1.266 179 L HN -0.110 nan 8.230 nan 0.000 0.535 180 K N 0.021 120.345 120.400 -0.127 0.000 3.393 180 K HA -0.120 4.150 4.320 -0.083 0.000 0.272 180 K C -0.716 175.853 176.600 -0.052 0.000 1.004 180 K CA 0.052 56.294 56.287 -0.075 0.000 0.764 180 K CB -1.836 30.631 32.500 -0.055 0.000 1.373 180 K HN 0.028 nan 8.250 nan 0.000 0.458 181 V N 1.238 121.121 119.914 -0.053 0.000 2.495 181 V HA 0.157 4.227 4.120 -0.083 0.000 0.298 181 V C 0.487 176.575 176.094 -0.010 0.000 1.031 181 V CA -0.648 61.638 62.300 -0.022 0.000 0.871 181 V CB 1.752 33.568 31.823 -0.013 0.000 0.988 181 V HN 0.226 nan 8.190 nan 0.000 0.432 182 E N 5.597 125.797 120.200 0.000 0.000 2.152 182 E HA 0.480 4.780 4.350 -0.083 0.000 0.285 182 E C -0.785 175.825 176.600 0.016 0.000 1.043 182 E CA -0.117 56.287 56.400 0.006 0.000 0.839 182 E CB 1.078 30.782 29.700 0.006 0.000 1.069 182 E HN 0.635 nan 8.360 nan 0.000 0.399 183 I N 0.180 120.763 120.570 0.022 0.000 2.569 183 I HA 0.379 4.499 4.170 -0.083 0.000 0.290 183 I C -0.417 175.721 176.117 0.034 0.000 1.088 183 I CA -1.314 60.006 61.300 0.032 0.000 1.047 183 I CB 1.735 39.761 38.000 0.044 0.000 1.237 183 I HN 0.150 nan 8.210 nan 0.000 0.421 184 E N 3.753 123.973 120.200 0.034 0.000 2.408 184 E HA 0.081 4.381 4.350 -0.083 0.000 0.259 184 E C 0.009 176.640 176.600 0.052 0.000 1.110 184 E CA -0.339 56.082 56.400 0.035 0.000 0.929 184 E CB 0.814 30.530 29.700 0.026 0.000 0.971 184 E HN 0.505 nan 8.360 nan 0.000 0.438 185 D N 1.039 121.474 120.400 0.058 0.000 2.277 185 D HA -0.111 4.479 4.640 -0.083 0.000 0.208 185 D C 0.085 176.463 176.300 0.129 0.000 0.962 185 D CA 0.800 54.850 54.000 0.083 0.000 0.865 185 D CB -0.066 40.778 40.800 0.073 0.000 0.939 185 D HN 0.504 nan 8.370 nan 0.000 0.510 186 D N 1.070 121.529 120.400 0.098 0.000 3.038 186 D HA -0.025 4.565 4.640 -0.083 0.000 0.243 186 D C -0.258 176.067 176.300 0.041 0.000 1.245 186 D CA -0.296 53.759 54.000 0.091 0.000 0.871 186 D CB -0.746 40.051 40.800 -0.004 0.000 1.089 186 D HN -0.089 nan 8.370 nan 0.000 0.464 187 T N -3.255 111.375 114.554 0.127 0.000 2.848 187 T HA 0.674 4.974 4.350 -0.083 0.000 0.285 187 T C 0.540 175.344 174.700 0.173 0.000 0.995 187 T CA -0.958 61.202 62.100 0.100 0.000 0.970 187 T CB 1.772 70.685 68.868 0.076 0.000 0.976 187 T HN 0.142 nan 8.240 nan 0.000 0.441 188 G N 1.966 110.850 108.800 0.140 0.000 2.483 188 G HA2 0.579 4.489 3.960 -0.083 0.000 0.248 188 G HA3 0.579 4.489 3.960 -0.083 0.000 0.248 188 G C -0.558 174.419 174.900 0.128 0.000 1.248 188 G CA -0.787 44.415 45.100 0.170 0.000 0.838 188 G HN 0.890 nan 8.290 nan 0.000 0.566 189 I N 1.147 121.803 120.570 0.143 0.000 2.466 189 I HA 0.516 4.636 4.170 -0.083 0.000 0.289 189 I C 0.447 176.627 176.117 0.105 0.000 1.026 189 I CA -0.650 60.731 61.300 0.134 0.000 1.078 189 I CB 2.365 40.470 38.000 0.176 0.000 1.249 189 I HN 0.621 nan 8.210 nan 0.000 0.429 190 G N 6.538 115.380 108.800 0.070 0.000 2.524 190 G HA2 0.793 4.703 3.960 -0.083 0.000 0.310 190 G HA3 0.793 4.703 3.960 -0.083 0.000 0.310 190 G C -1.095 173.833 174.900 0.048 0.000 1.279 190 G CA -0.495 44.621 45.100 0.026 0.000 0.974 190 G HN 0.455 nan 8.290 nan 0.000 0.484 191 I N 1.190 121.779 120.570 0.032 0.000 2.362 191 I HA 0.324 4.444 4.170 -0.083 0.000 0.289 191 I C 0.058 176.205 176.117 0.051 0.000 0.994 191 I CA -0.703 60.633 61.300 0.060 0.000 1.158 191 I CB 2.090 40.136 38.000 0.077 0.000 1.315 191 I HN 0.283 nan 8.210 nan 0.000 0.451 192 K N 6.776 127.217 120.400 0.068 0.000 2.264 192 K HA 0.520 4.790 4.320 -0.083 0.000 0.277 192 K C -1.246 175.414 176.600 0.100 0.000 1.067 192 K CA -0.395 55.937 56.287 0.075 0.000 0.900 192 K CB 1.037 33.582 32.500 0.074 0.000 1.124 192 K HN 0.411 nan 8.250 nan 0.000 0.469 193 V N 5.512 125.487 119.914 0.102 0.000 2.483 193 V HA 0.430 4.500 4.120 -0.083 0.000 0.295 193 V C -0.415 175.770 176.094 0.152 0.000 1.035 193 V CA -0.867 61.506 62.300 0.122 0.000 0.896 193 V CB 1.417 33.298 31.823 0.097 0.000 0.986 193 V HN 0.839 nan 8.190 nan 0.000 0.447 194 M N 4.240 123.965 119.600 0.209 0.000 2.093 194 M HA 0.447 4.877 4.480 -0.083 0.000 0.297 194 M C -0.333 176.144 176.300 0.295 0.000 0.938 194 M CA 0.159 55.634 55.300 0.292 0.000 0.920 194 M CB 1.774 34.607 32.600 0.387 0.000 1.517 194 M HN 0.704 nan 8.290 nan 0.000 0.427 195 S N 3.330 119.118 115.700 0.147 0.000 2.499 195 S HA 0.332 4.752 4.470 -0.083 0.000 0.279 195 S C 0.987 175.369 174.600 -0.363 0.000 1.219 195 S CA -0.484 57.685 58.200 -0.053 0.000 1.062 195 S CB 1.006 64.200 63.200 -0.011 0.000 0.978 195 S HN 0.920 nan 8.310 nan 0.000 0.489 196 K N 3.692 123.572 120.400 -0.868 0.000 2.026 196 K HA -0.182 4.088 4.320 -0.083 0.000 0.208 196 K C 1.701 177.919 176.600 -0.635 0.000 1.048 196 K CA 1.795 57.206 56.287 -1.459 0.000 0.929 196 K CB -0.435 31.162 32.500 -1.505 0.000 0.713 196 K HN 0.860 nan 8.250 nan 0.000 0.439 197 Y N 1.351 121.377 120.300 -0.457 0.000 2.224 197 Y HA -0.181 4.297 4.550 -0.120 0.000 0.289 197 Y C 1.700 177.444 175.900 -0.259 0.000 1.146 197 Y CA 1.747 59.667 58.100 -0.300 0.000 1.182 197 Y CB 0.161 38.485 38.460 -0.225 0.000 0.983 197 Y HN 0.002 nan 8.280 nan 0.000 0.524 198 K N -0.740 119.502 120.400 -0.264 0.000 2.148 198 K HA -0.103 4.167 4.320 -0.083 0.000 0.204 198 K C 1.940 178.382 176.600 -0.263 0.000 1.050 198 K CA 1.728 57.831 56.287 -0.306 0.000 0.942 198 K CB -0.183 32.268 32.500 -0.082 0.000 0.724 198 K HN 0.282 nan 8.250 nan 0.000 0.446 199 T N 1.444 115.874 114.554 -0.206 0.000 2.737 199 T HA -0.134 4.166 4.350 -0.083 0.000 0.265 199 T C 1.805 176.322 174.700 -0.305 0.000 1.038 199 T CA 1.122 63.082 62.100 -0.233 0.000 1.144 199 T CB -0.114 68.615 68.868 -0.232 0.000 0.866 199 T HN 0.275 nan 8.240 nan 0.000 0.434 200 Q N 0.888 120.498 119.800 -0.318 0.000 2.084 200 Q HA -0.147 4.143 4.340 -0.083 0.000 0.202 200 Q C 2.608 178.461 176.000 -0.246 0.000 0.978 200 Q CA 1.302 56.954 55.803 -0.252 0.000 0.844 200 Q CB -0.267 28.332 28.738 -0.231 0.000 0.898 200 Q HN 0.605 nan 8.270 nan 0.000 0.426 201 R N 0.298 120.547 120.500 -0.419 0.000 2.092 201 R HA -0.091 4.199 4.340 -0.083 0.000 0.231 201 R C 2.089 178.355 176.300 -0.057 0.000 1.119 201 R CA 1.281 57.171 56.100 -0.351 0.000 0.970 201 R CB -0.592 29.248 30.300 -0.766 0.000 0.864 201 R HN 0.179 nan 8.270 nan 0.000 0.440 202 I N 2.170 122.727 120.570 -0.022 0.000 2.315 202 I HA -0.167 3.953 4.170 -0.083 0.000 0.248 202 I C 1.563 177.747 176.117 0.111 0.000 1.117 202 I CA 1.674 63.112 61.300 0.231 0.000 1.404 202 I CB -0.187 37.960 38.000 0.244 0.000 1.071 202 I HN 0.151 nan 8.210 nan 0.000 0.419 203 T N 0.856 115.385 114.554 -0.042 0.000 2.746 203 T HA -0.139 4.161 4.350 -0.083 0.000 0.267 203 T C 2.018 176.638 174.700 -0.132 0.000 1.039 203 T CA 1.393 63.422 62.100 -0.119 0.000 1.142 203 T CB -0.235 68.531 68.868 -0.170 0.000 0.866 203 T HN 0.376 nan 8.240 nan 0.000 0.444 204 R N 0.523 121.000 120.500 -0.039 0.000 2.096 204 R HA 0.049 4.339 4.340 -0.083 0.000 0.235 204 R C 2.464 178.765 176.300 0.003 0.000 1.127 204 R CA 0.935 57.045 56.100 0.017 0.000 0.968 204 R CB -0.557 29.834 30.300 0.150 0.000 0.861 204 R HN 0.345 nan 8.270 nan 0.000 0.440 205 L N 0.210 121.504 121.223 0.118 0.000 2.027 205 L HA -0.165 4.125 4.340 -0.083 0.000 0.206 205 L C 2.608 179.497 176.870 0.031 0.000 1.074 205 L CA 1.311 56.296 54.840 0.243 0.000 0.745 205 L CB -0.539 41.800 42.059 0.467 0.000 0.898 205 L HN 0.257 nan 8.230 nan 0.000 0.433 206 A N 0.239 122.887 122.820 -0.288 0.000 1.858 206 A HA -0.211 4.059 4.320 -0.083 0.000 0.216 206 A C 2.119 179.377 177.584 -0.543 0.000 1.190 206 A CA 1.553 53.038 52.037 -0.920 0.000 0.617 206 A CB -0.662 17.885 19.000 -0.754 0.000 0.827 206 A HN 0.362 nan 8.150 nan 0.000 0.443 207 I N -0.718 119.585 120.570 -0.446 0.000 2.179 207 I HA -0.319 3.801 4.170 -0.083 0.000 0.242 207 I C 2.814 178.690 176.117 -0.401 0.000 1.088 207 I CA 1.657 62.666 61.300 -0.485 0.000 1.357 207 I CB -0.464 37.021 38.000 -0.859 0.000 1.051 207 I HN 0.442 nan 8.210 nan 0.000 0.409 208 Q N -0.485 119.114 119.800 -0.335 0.000 2.181 208 Q HA -0.268 4.022 4.340 -0.083 0.000 0.205 208 Q C 2.080 178.001 176.000 -0.133 0.000 0.980 208 Q CA 1.858 57.557 55.803 -0.173 0.000 0.862 208 Q CB -0.197 28.535 28.738 -0.010 0.000 0.905 208 Q HN 0.558 nan 8.270 nan 0.000 0.429 209 Y N 0.115 120.281 120.300 -0.223 0.000 2.263 209 Y HA -0.129 4.370 4.550 -0.084 0.000 0.292 209 Y C 2.119 177.956 175.900 -0.104 0.000 1.130 209 Y CA 1.068 59.062 58.100 -0.176 0.000 1.179 209 Y CB -0.153 38.199 38.460 -0.180 0.000 0.998 209 Y HN 0.086 nan 8.280 nan 0.000 0.532 210 A N 0.546 123.359 122.820 -0.012 0.000 1.902 210 A HA -0.173 4.097 4.320 -0.083 0.000 0.217 210 A C 2.213 179.752 177.584 -0.076 0.000 1.181 210 A CA 2.000 54.026 52.037 -0.019 0.000 0.623 210 A CB -1.055 17.903 19.000 -0.070 0.000 0.818 210 A HN 0.566 nan 8.150 nan 0.000 0.443 211 I N -1.030 119.465 120.570 -0.125 0.000 2.113 211 I HA -0.229 3.891 4.170 -0.083 0.000 0.238 211 I C 2.564 178.585 176.117 -0.160 0.000 1.070 211 I CA 1.708 62.950 61.300 -0.096 0.000 1.332 211 I CB -0.484 37.414 38.000 -0.171 0.000 1.044 211 I HN 0.244 nan 8.210 nan 0.000 0.402 212 E N 0.488 120.520 120.200 -0.280 0.000 2.097 212 E HA -0.240 4.060 4.350 -0.083 0.000 0.196 212 E C 1.300 177.487 176.600 -0.688 0.000 1.000 212 E CA 1.643 57.755 56.400 -0.480 0.000 0.804 212 E CB -0.209 29.116 29.700 -0.624 0.000 0.740 212 E HN 0.573 nan 8.360 nan 0.000 0.454 213 H N -0.709 118.111 119.070 -0.417 0.000 2.503 213 H HA 0.323 4.829 4.556 -0.084 0.000 0.296 213 H C -0.477 174.760 175.328 -0.151 0.000 1.097 213 H CA -0.121 55.726 56.048 -0.336 0.000 1.055 213 H CB 0.119 29.543 29.762 -0.563 0.000 1.580 213 H HN -0.006 nan 8.280 nan 0.000 0.546 214 K N 1.076 121.440 120.400 -0.060 0.000 3.071 214 K HA -0.222 4.049 4.320 -0.083 0.000 0.262 214 K C -0.248 176.372 176.600 0.033 0.000 0.977 214 K CA 0.256 56.540 56.287 -0.005 0.000 0.721 214 K CB -0.708 31.792 32.500 0.001 0.000 1.293 214 K HN 0.307 nan 8.250 nan 0.000 0.475 215 R N 0.979 121.504 120.500 0.043 0.000 2.500 215 R HA 0.124 4.414 4.340 -0.083 0.000 0.275 215 R C 1.217 177.548 176.300 0.051 0.000 1.051 215 R CA -0.127 56.017 56.100 0.074 0.000 1.088 215 R CB 0.973 31.345 30.300 0.121 0.000 1.063 215 R HN 0.203 nan 8.270 nan 0.000 0.511 216 K N -0.366 120.067 120.400 0.054 0.000 2.402 216 K HA 0.257 4.527 4.320 -0.083 0.000 0.203 216 K C 0.147 176.774 176.600 0.045 0.000 1.077 216 K CA 0.259 56.574 56.287 0.046 0.000 1.051 216 K CB 0.930 33.456 32.500 0.044 0.000 0.907 216 K HN 0.241 nan 8.250 nan 0.000 0.554 217 K N 0.818 121.246 120.400 0.047 0.000 2.535 217 K HA 0.432 4.702 4.320 -0.083 0.000 0.251 217 K C -1.640 174.981 176.600 0.034 0.000 0.942 217 K CA -0.816 55.500 56.287 0.048 0.000 0.798 217 K CB 2.284 34.822 32.500 0.064 0.000 1.267 217 K HN -0.088 nan 8.250 nan 0.000 0.434 218 V N 3.026 122.949 119.914 0.015 0.000 2.407 218 V HA 0.341 4.411 4.120 -0.083 0.000 0.291 218 V C -0.626 175.473 176.094 0.008 0.000 1.018 218 V CA -0.631 61.656 62.300 -0.021 0.000 0.842 218 V CB 1.729 33.498 31.823 -0.090 0.000 0.996 218 V HN 0.791 nan 8.190 nan 0.000 0.426 219 T N 6.411 120.984 114.554 0.032 0.000 2.758 219 T HA 0.600 4.900 4.350 -0.083 0.000 0.285 219 T C -0.050 174.664 174.700 0.024 0.000 0.981 219 T CA -0.156 61.978 62.100 0.057 0.000 0.965 219 T CB 0.882 69.827 68.868 0.129 0.000 0.927 219 T HN 0.382 nan 8.240 nan 0.000 0.448 220 I N 3.787 124.379 120.570 0.038 0.000 2.371 220 I HA 0.327 4.447 4.170 -0.083 0.000 0.290 220 I C 0.350 176.561 176.117 0.158 0.000 1.028 220 I CA -0.332 61.030 61.300 0.104 0.000 1.345 220 I CB 0.933 38.969 38.000 0.061 0.000 1.407 220 I HN 0.422 nan 8.210 nan 0.000 0.501 221 M N 8.087 127.732 119.600 0.076 0.000 2.209 221 M HA 0.410 4.840 4.480 -0.083 0.000 0.355 221 M C -0.993 175.305 176.300 -0.003 0.000 1.171 221 M CA 0.001 55.268 55.300 -0.055 0.000 1.069 221 M CB 0.571 33.060 32.600 -0.184 0.000 1.622 221 M HN 0.786 nan 8.290 nan 0.000 0.459 222 H N 1.920 120.946 119.070 -0.074 0.000 2.987 222 H HA 0.478 4.988 4.556 -0.077 0.000 0.316 222 H C -1.795 173.520 175.328 -0.022 0.000 1.380 222 H CA -1.140 54.869 56.048 -0.065 0.000 1.160 222 H CB 0.828 30.590 29.762 0.001 0.000 1.865 222 H HN 0.468 nan 8.280 nan 0.000 0.521 223 K N 1.009 121.432 120.400 0.038 0.000 3.167 223 K HA 0.359 4.629 4.320 -0.083 0.000 0.208 223 K C 1.083 177.750 176.600 0.112 0.000 1.159 223 K CA 0.194 56.494 56.287 0.021 0.000 1.018 223 K CB -0.103 32.414 32.500 0.029 0.000 0.927 223 K HN 0.882 nan 8.250 nan 0.000 0.476 224 G N 0.901 109.891 108.800 0.316 0.000 2.498 224 G HA2 -0.257 3.653 3.960 -0.083 0.000 0.219 224 G HA3 -0.257 3.653 3.960 -0.083 0.000 0.219 224 G C 1.129 176.059 174.900 0.050 0.000 1.119 224 G CA 0.741 45.946 45.100 0.175 0.000 0.766 224 G HN 0.589 nan 8.290 nan 0.000 0.552 225 N N 1.024 119.763 118.700 0.065 0.000 2.331 225 N HA -0.109 4.581 4.740 -0.083 0.000 0.180 225 N C 2.049 177.552 175.510 -0.012 0.000 1.019 225 N CA 1.890 54.950 53.050 0.016 0.000 0.881 225 N CB -0.497 38.006 38.487 0.027 0.000 0.972 225 N HN 0.516 nan 8.380 nan 0.000 0.435 226 V N -3.281 116.631 119.914 -0.003 0.000 3.048 226 V HA 0.360 4.430 4.120 -0.083 0.000 0.241 226 V C 1.220 177.301 176.094 -0.021 0.000 1.129 226 V CA 0.170 62.465 62.300 -0.007 0.000 1.128 226 V CB -0.296 31.535 31.823 0.012 0.000 0.849 226 V HN 0.019 nan 8.190 nan 0.000 0.475 227 M N 1.154 120.744 119.600 -0.017 0.000 3.157 227 M HA 0.398 4.828 4.480 -0.083 0.000 0.213 227 M C 0.910 177.154 176.300 -0.093 0.000 1.177 227 M CA -0.158 55.129 55.300 -0.021 0.000 1.109 227 M CB 0.850 33.464 32.600 0.023 0.000 1.262 227 M HN 0.183 nan 8.290 nan 0.000 0.570 228 K N 0.094 120.345 120.400 -0.248 0.000 2.074 228 K HA -0.172 4.098 4.320 -0.083 0.000 0.209 228 K C 0.621 176.907 176.600 -0.524 0.000 1.048 228 K CA 1.768 57.772 56.287 -0.472 0.000 0.926 228 K CB -0.105 31.908 32.500 -0.810 0.000 0.713 228 K HN 0.552 nan 8.250 nan 0.000 0.444 229 Y N 0.473 120.764 120.300 -0.014 0.000 2.466 229 Y HA -0.019 4.475 4.550 -0.094 0.000 0.272 229 Y C 2.208 178.106 175.900 -0.003 0.000 1.169 229 Y CA 0.492 58.573 58.100 -0.032 0.000 1.285 229 Y CB 0.173 38.637 38.460 0.008 0.000 1.078 229 Y HN 0.232 nan 8.280 nan 0.000 0.523 230 T N -4.120 110.494 114.554 0.100 0.000 3.330 230 T HA 0.041 4.341 4.350 -0.083 0.000 0.240 230 T C 1.490 176.267 174.700 0.128 0.000 0.988 230 T CA 0.057 62.246 62.100 0.148 0.000 1.253 230 T CB -0.152 68.803 68.868 0.143 0.000 1.163 230 T HN -0.005 nan 8.240 nan 0.000 0.382 231 E N 1.578 121.824 120.200 0.078 0.000 2.107 231 E HA 0.030 4.330 4.350 -0.083 0.000 0.191 231 E C 2.419 179.065 176.600 0.076 0.000 0.982 231 E CA 1.216 57.668 56.400 0.087 0.000 0.809 231 E CB -0.647 29.099 29.700 0.076 0.000 0.756 231 E HN 0.661 nan 8.360 nan 0.000 0.459 232 G N 1.567 110.353 108.800 -0.022 0.000 2.418 232 G HA2 -0.215 3.695 3.960 -0.083 0.000 0.217 232 G HA3 -0.215 3.695 3.960 -0.083 0.000 0.217 232 G C 1.755 176.527 174.900 -0.213 0.000 1.158 232 G CA 1.080 46.101 45.100 -0.131 0.000 0.771 232 G HN 0.357 nan 8.290 nan 0.000 0.545 233 A N 0.253 122.900 122.820 -0.287 0.000 1.930 233 A HA 0.121 4.391 4.320 -0.083 0.000 0.217 233 A C 2.131 179.404 177.584 -0.518 0.000 1.175 233 A CA 1.378 52.955 52.037 -0.765 0.000 0.627 233 A CB -0.504 17.794 19.000 -1.170 0.000 0.815 233 A HN 0.404 nan 8.150 nan 0.000 0.443 234 F N 0.838 120.716 119.950 -0.121 0.000 2.126 234 F HA -0.218 4.265 4.527 -0.073 0.000 0.299 234 F C 2.383 178.194 175.800 0.018 0.000 1.096 234 F CA 2.177 60.269 58.000 0.154 0.000 1.255 234 F CB -0.151 38.921 39.000 0.119 0.000 0.997 234 F HN 0.261 nan 8.300 nan 0.000 0.479 235 R N 0.553 121.118 120.500 0.108 0.000 2.070 235 R HA -0.218 4.072 4.340 -0.083 0.000 0.233 235 R C 2.370 178.635 176.300 -0.059 0.000 1.137 235 R CA 2.030 58.079 56.100 -0.084 0.000 0.945 235 R CB -0.822 29.251 30.300 -0.379 0.000 0.845 235 R HN 0.471 nan 8.270 nan 0.000 0.430 236 E N -0.338 119.805 120.200 -0.095 0.000 2.058 236 E HA -0.223 4.077 4.350 -0.083 0.000 0.194 236 E C 1.695 178.317 176.600 0.037 0.000 0.997 236 E CA 1.497 57.869 56.400 -0.048 0.000 0.801 236 E CB -0.167 29.387 29.700 -0.243 0.000 0.746 236 E HN 0.492 nan 8.360 nan 0.000 0.450 237 W N 0.197 121.477 121.300 -0.034 0.000 2.363 237 W HA -0.080 4.606 4.660 0.043 0.000 0.296 237 W C 2.400 178.830 176.519 -0.149 0.000 1.212 237 W CA 1.014 58.309 57.345 -0.082 0.000 1.260 237 W CB -1.050 28.339 29.460 -0.118 0.000 1.131 237 W HN 0.220 nan 8.180 nan 0.000 0.530 238 A N -0.593 122.193 122.820 -0.058 0.000 1.877 238 A HA -0.211 4.059 4.320 -0.083 0.000 0.216 238 A C 1.856 179.385 177.584 -0.092 0.000 1.186 238 A CA 1.492 53.402 52.037 -0.210 0.000 0.620 238 A CB -1.494 17.261 19.000 -0.407 0.000 0.822 238 A HN 0.313 nan 8.150 nan 0.000 0.443 239 Y N -0.350 119.941 120.300 -0.014 0.000 2.128 239 Y HA -0.267 4.228 4.550 -0.091 0.000 0.284 239 Y C 2.582 178.507 175.900 0.042 0.000 1.154 239 Y CA 1.771 59.878 58.100 0.011 0.000 1.149 239 Y CB -0.156 38.303 38.460 -0.002 0.000 0.976 239 Y HN 0.496 nan 8.280 nan 0.000 0.505 240 E N -0.134 120.203 120.200 0.227 0.000 2.035 240 E HA -0.297 4.003 4.350 -0.083 0.000 0.204 240 E C 2.318 179.008 176.600 0.150 0.000 1.025 240 E CA 1.965 58.471 56.400 0.177 0.000 0.835 240 E CB -0.491 29.332 29.700 0.205 0.000 0.764 240 E HN 0.251 nan 8.360 nan 0.000 0.457 241 V N 0.401 120.393 119.914 0.130 0.000 2.469 241 V HA -0.258 3.812 4.120 -0.083 0.000 0.251 241 V C 2.032 178.258 176.094 0.221 0.000 1.064 241 V CA 2.244 64.624 62.300 0.134 0.000 1.066 241 V CB -0.416 31.466 31.823 0.098 0.000 0.667 241 V HN 0.480 nan 8.190 nan 0.000 0.461 242 A N -0.558 122.381 122.820 0.197 0.000 1.872 242 A HA -0.047 4.223 4.320 -0.083 0.000 0.214 242 A C 1.944 179.680 177.584 0.253 0.000 1.187 242 A CA 1.667 53.849 52.037 0.242 0.000 0.614 242 A CB -0.554 18.517 19.000 0.118 0.000 0.826 242 A HN 0.486 nan 8.150 nan 0.000 0.442 243 L N -0.765 120.577 121.223 0.199 0.000 2.478 243 L HA 0.088 4.378 4.340 -0.083 0.000 0.223 243 L C 2.078 179.021 176.870 0.122 0.000 1.140 243 L CA 1.450 56.384 54.840 0.155 0.000 0.842 243 L CB -0.295 41.839 42.059 0.126 0.000 0.953 243 L HN 0.320 nan 8.230 nan 0.000 0.452 244 K N -0.724 119.747 120.400 0.120 0.000 2.399 244 K HA 0.130 4.400 4.320 -0.083 0.000 0.196 244 K C 1.127 177.742 176.600 0.025 0.000 1.117 244 K CA 0.515 56.844 56.287 0.071 0.000 0.965 244 K CB 0.862 33.401 32.500 0.064 0.000 0.983 244 K HN 0.309 nan 8.250 nan 0.000 0.531 245 E N -1.046 119.157 120.200 0.006 0.000 2.490 245 E HA 0.056 4.356 4.350 -0.083 0.000 0.209 245 E C -0.356 175.947 176.600 -0.495 0.000 0.971 245 E CA 0.108 56.359 56.400 -0.248 0.000 0.988 245 E CB 0.610 30.095 29.700 -0.357 0.000 1.029 245 E HN 0.140 nan 8.360 nan 0.000 0.496 246 Y N -0.392 119.970 120.300 0.104 0.000 2.666 246 Y HA 0.268 4.764 4.550 -0.090 0.000 0.264 246 Y C 1.346 177.397 175.900 0.252 0.000 1.054 246 Y CA -0.649 57.569 58.100 0.196 0.000 1.121 246 Y CB 0.390 38.894 38.460 0.073 0.000 1.190 246 Y HN -0.146 nan 8.280 nan 0.000 0.587 247 R N 2.173 122.821 120.500 0.247 0.000 2.112 247 R HA -0.218 4.072 4.340 -0.083 0.000 0.242 247 R C 0.732 177.113 176.300 0.134 0.000 1.137 247 R CA 2.608 58.806 56.100 0.164 0.000 0.944 247 R CB -0.496 29.858 30.300 0.091 0.000 0.857 247 R HN 0.575 nan 8.270 nan 0.000 0.435 248 D N -1.718 118.735 120.400 0.088 0.000 2.434 248 D HA 0.045 4.635 4.640 -0.083 0.000 0.232 248 D C 0.557 176.715 176.300 -0.237 0.000 1.166 248 D CA 0.096 54.044 54.000 -0.087 0.000 0.830 248 D CB -0.250 40.438 40.800 -0.186 0.000 0.960 248 D HN 0.333 nan 8.370 nan 0.000 0.497 249 F N 0.048 120.050 119.950 0.086 0.000 2.747 249 F HA 0.296 4.773 4.527 -0.083 0.000 0.305 249 F C 0.397 176.234 175.800 0.062 0.000 1.065 249 F CA -0.669 57.381 58.000 0.083 0.000 1.230 249 F CB 0.513 39.596 39.000 0.137 0.000 1.027 249 F HN -0.041 nan 8.300 nan 0.000 0.607 250 I N -2.217 118.503 120.570 0.250 0.000 3.002 250 I HA 0.747 4.867 4.170 -0.083 0.000 0.310 250 I C -1.123 175.065 176.117 0.118 0.000 1.087 250 I CA -1.746 59.650 61.300 0.158 0.000 1.017 250 I CB 1.988 40.074 38.000 0.143 0.000 1.226 250 I HN -0.301 nan 8.210 nan 0.000 0.443 251 V N 2.425 122.397 119.914 0.097 0.000 2.733 251 V HA 0.687 4.757 4.120 -0.083 0.000 0.306 251 V C -0.048 176.101 176.094 0.092 0.000 1.084 251 V CA 0.250 62.598 62.300 0.080 0.000 0.905 251 V CB 1.940 33.796 31.823 0.055 0.000 1.010 251 V HN 1.250 nan 8.190 nan 0.000 0.424 252 T N 1.655 116.264 114.554 0.093 0.000 2.868 252 T HA 0.263 4.563 4.350 -0.083 0.000 0.292 252 T C 0.995 175.742 174.700 0.077 0.000 1.028 252 T CA 0.629 62.798 62.100 0.114 0.000 1.059 252 T CB 1.237 70.143 68.868 0.063 0.000 0.991 252 T HN 0.930 nan 8.240 nan 0.000 0.531 253 E N 0.393 120.652 120.200 0.098 0.000 2.153 253 E HA -0.218 4.082 4.350 -0.083 0.000 0.194 253 E C 1.867 178.489 176.600 0.038 0.000 0.988 253 E CA 1.330 57.772 56.400 0.071 0.000 0.811 253 E CB -0.039 29.717 29.700 0.093 0.000 0.746 253 E HN 0.896 nan 8.360 nan 0.000 0.466 254 E N 0.409 120.618 120.200 0.015 0.000 2.047 254 E HA -0.226 4.074 4.350 -0.083 0.000 0.191 254 E C 1.900 178.495 176.600 -0.009 0.000 0.987 254 E CA 1.355 57.747 56.400 -0.013 0.000 0.799 254 E CB 0.056 29.719 29.700 -0.062 0.000 0.752 254 E HN 0.330 nan 8.360 nan 0.000 0.449 255 E N 0.465 120.661 120.200 -0.007 0.000 2.058 255 E HA -0.207 4.093 4.350 -0.083 0.000 0.194 255 E C 2.210 178.814 176.600 0.008 0.000 0.997 255 E CA 1.382 57.782 56.400 -0.001 0.000 0.801 255 E CB -0.118 29.587 29.700 0.007 0.000 0.746 255 E HN 0.363 nan 8.360 nan 0.000 0.450 256 I N 1.969 122.549 120.570 0.017 0.000 2.076 256 I HA -0.288 3.832 4.170 -0.083 0.000 0.237 256 I C 1.193 177.317 176.117 0.012 0.000 1.059 256 I CA 1.317 62.627 61.300 0.017 0.000 1.317 256 I CB -0.641 37.374 38.000 0.024 0.000 1.037 256 I HN 0.170 nan 8.210 nan 0.000 0.398 257 N N 1.321 120.028 118.700 0.012 0.000 3.115 257 N HA -0.081 4.609 4.740 -0.083 0.000 0.305 257 N C 0.466 175.979 175.510 0.004 0.000 1.305 257 N CA 0.170 53.225 53.050 0.008 0.000 1.154 257 N CB 0.145 38.638 38.487 0.010 0.000 1.454 257 N HN 0.546 nan 8.380 nan 0.000 0.551 258 Q N -1.271 118.530 119.800 0.003 0.000 1.784 258 Q HA 0.157 4.447 4.340 -0.083 0.000 0.191 258 Q C 0.542 176.542 176.000 -0.000 0.000 0.694 258 Q CA 0.529 56.331 55.803 -0.001 0.000 0.794 258 Q CB 0.366 29.101 28.738 -0.005 0.000 1.209 258 Q HN 0.433 nan 8.270 nan 0.000 0.406 259 G N 1.271 110.072 108.800 0.002 0.000 2.797 259 G HA2 -0.160 3.750 3.960 -0.083 0.000 0.195 259 G HA3 -0.160 3.750 3.960 -0.083 0.000 0.195 259 G C -0.321 174.581 174.900 0.003 0.000 1.026 259 G CA -0.298 44.803 45.100 0.002 0.000 0.759 259 G HN 0.033 nan 8.290 nan 0.000 0.475 260 K N 3.097 123.500 120.400 0.004 0.000 2.451 260 K HA 0.407 4.677 4.320 -0.083 0.000 0.280 260 K C -1.949 174.656 176.600 0.009 0.000 1.020 260 K CA -1.043 55.248 56.287 0.006 0.000 1.008 260 K CB 0.709 33.215 32.500 0.009 0.000 0.917 260 K HN 0.261 nan 8.250 nan 0.000 0.478 261 P HA 0.083 nan 4.420 nan 0.000 0.276 261 P C -0.758 176.548 177.300 0.011 0.000 1.230 261 P CA -0.279 62.825 63.100 0.007 0.000 0.776 261 P CB 1.207 32.908 31.700 0.002 0.000 0.888 262 D N 0.782 121.190 120.400 0.013 0.000 2.398 262 D HA -0.023 4.567 4.640 -0.083 0.000 0.210 262 D C 0.160 176.470 176.300 0.016 0.000 1.094 262 D CA 0.236 54.248 54.000 0.019 0.000 0.839 262 D CB -0.301 40.514 40.800 0.024 0.000 0.963 262 D HN 0.340 nan 8.370 nan 0.000 0.506 263 Q N 0.680 120.485 119.800 0.010 0.000 2.255 263 Q HA 0.399 4.689 4.340 -0.083 0.000 0.280 263 Q C 0.931 176.933 176.000 0.004 0.000 1.068 263 Q CA 0.874 56.681 55.803 0.007 0.000 0.911 263 Q CB 0.443 29.183 28.738 0.003 0.000 1.157 263 Q HN 0.414 nan 8.270 nan 0.000 0.380 264 G N 2.419 111.223 108.800 0.007 0.000 2.132 264 G HA2 -0.265 3.645 3.960 -0.083 0.000 0.228 264 G HA3 -0.265 3.645 3.960 -0.083 0.000 0.228 264 G C -0.229 174.675 174.900 0.007 0.000 1.000 264 G CA -0.081 45.020 45.100 0.001 0.000 0.693 264 G HN 0.468 nan 8.290 nan 0.000 0.515 265 K N -0.922 119.493 120.400 0.025 0.000 2.532 265 K HA 0.572 4.842 4.320 -0.083 0.000 0.265 265 K C -0.332 176.304 176.600 0.059 0.000 0.948 265 K CA -1.088 55.227 56.287 0.046 0.000 0.842 265 K CB 1.989 34.513 32.500 0.040 0.000 1.392 265 K HN 0.093 nan 8.250 nan 0.000 0.436 266 I N 2.910 123.528 120.570 0.080 0.000 2.416 266 I HA 0.174 4.294 4.170 -0.083 0.000 0.288 266 I C 0.166 176.321 176.117 0.063 0.000 1.051 266 I CA -0.358 60.981 61.300 0.064 0.000 1.375 266 I CB 0.473 38.507 38.000 0.056 0.000 1.407 266 I HN 0.316 nan 8.210 nan 0.000 0.516 267 I N 6.954 127.558 120.570 0.056 0.000 2.441 267 I HA 0.124 4.244 4.170 -0.083 0.000 0.287 267 I C -0.389 175.769 176.117 0.068 0.000 1.049 267 I CA -0.256 61.083 61.300 0.064 0.000 1.381 267 I CB 0.993 39.028 38.000 0.059 0.000 1.409 267 I HN 0.351 nan 8.210 nan 0.000 0.523 268 L N 8.747 130.030 121.223 0.100 0.000 2.343 268 L HA 0.515 4.805 4.340 -0.083 0.000 0.278 268 L C -0.596 176.393 176.870 0.197 0.000 0.996 268 L CA -0.067 54.838 54.840 0.108 0.000 0.831 268 L CB 0.758 42.887 42.059 0.118 0.000 1.232 268 L HN 0.739 nan 8.230 nan 0.000 0.413 269 N N 1.951 120.739 118.700 0.147 0.000 3.229 269 N HA 0.702 5.392 4.740 -0.083 0.000 0.315 269 N C -1.727 173.888 175.510 0.174 0.000 1.520 269 N CA -0.633 52.554 53.050 0.229 0.000 0.769 269 N CB 1.191 39.779 38.487 0.169 0.000 1.766 269 N HN 0.498 nan 8.380 nan 0.000 0.618 270 D N -2.356 118.187 120.400 0.238 0.000 2.753 270 D HA 0.555 5.145 4.640 -0.083 0.000 0.224 270 D C -1.085 175.352 176.300 0.229 0.000 1.213 270 D CA -0.779 53.369 54.000 0.248 0.000 0.833 270 D CB 2.005 43.015 40.800 0.350 0.000 1.607 270 D HN 0.397 nan 8.370 nan 0.000 0.463 271 R N 1.450 122.033 120.500 0.138 0.000 2.744 271 R HA 0.474 4.764 4.340 -0.083 0.000 0.279 271 R C -0.875 175.273 176.300 -0.253 0.000 0.977 271 R CA -1.058 55.051 56.100 0.014 0.000 0.906 271 R CB 1.652 31.987 30.300 0.058 0.000 1.197 271 R HN 0.514 nan 8.270 nan 0.000 0.463 272 I N 1.938 122.359 120.570 -0.247 0.000 2.588 272 I HA -0.011 4.109 4.170 -0.083 0.000 0.283 272 I C 1.753 177.738 176.117 -0.220 0.000 1.119 272 I CA 0.541 61.627 61.300 -0.356 0.000 1.419 272 I CB 1.069 38.980 38.000 -0.149 0.000 1.394 272 I HN 0.834 nan 8.210 nan 0.000 0.562 273 A N 4.979 127.668 122.820 -0.219 0.000 1.896 273 A HA -0.318 3.952 4.320 -0.083 0.000 0.220 273 A C 1.747 179.340 177.584 0.015 0.000 1.206 273 A CA 2.544 54.506 52.037 -0.124 0.000 0.647 273 A CB -1.315 17.699 19.000 0.023 0.000 0.828 273 A HN 0.904 nan 8.150 nan 0.000 0.455 274 D N -0.773 119.711 120.400 0.140 0.000 2.218 274 D HA -0.175 4.415 4.640 -0.083 0.000 0.204 274 D C 1.516 177.907 176.300 0.152 0.000 0.976 274 D CA 1.370 55.511 54.000 0.235 0.000 0.853 274 D CB -0.495 40.388 40.800 0.138 0.000 0.939 274 D HN 0.586 nan 8.370 nan 0.000 0.481 275 N N -0.322 118.413 118.700 0.058 0.000 2.354 275 N HA -0.037 4.654 4.740 -0.083 0.000 0.179 275 N C 1.563 177.113 175.510 0.067 0.000 1.021 275 N CA 0.778 53.862 53.050 0.056 0.000 0.887 275 N CB -0.087 38.421 38.487 0.034 0.000 0.974 275 N HN 0.162 nan 8.380 nan 0.000 0.437 276 M N -1.144 118.447 119.600 -0.016 0.000 2.319 276 M HA 0.001 4.431 4.480 -0.083 0.000 0.265 276 M C 0.796 177.029 176.300 -0.112 0.000 1.068 276 M CA 0.786 56.045 55.300 -0.068 0.000 1.118 276 M CB -0.115 32.292 32.600 -0.321 0.000 1.395 276 M HN 0.112 nan 8.290 nan 0.000 0.435 277 F N 0.732 120.707 119.950 0.043 0.000 2.407 277 F HA -0.109 4.368 4.527 -0.084 0.000 0.299 277 F C 2.403 178.231 175.800 0.046 0.000 1.097 277 F CA 1.114 59.136 58.000 0.036 0.000 1.422 277 F CB -0.390 38.621 39.000 0.019 0.000 1.067 277 F HN 0.196 nan 8.300 nan 0.000 0.539 278 Q N -0.739 119.179 119.800 0.197 0.000 2.107 278 Q HA -0.096 4.194 4.340 -0.083 0.000 0.195 278 Q C 2.171 178.234 176.000 0.104 0.000 0.964 278 Q CA 0.694 56.574 55.803 0.129 0.000 0.833 278 Q CB -0.171 28.623 28.738 0.094 0.000 0.910 278 Q HN 0.179 nan 8.270 nan 0.000 0.465 279 Q N 0.668 120.534 119.800 0.109 0.000 2.224 279 Q HA -0.091 4.199 4.340 -0.083 0.000 0.203 279 Q C 1.908 177.987 176.000 0.132 0.000 0.970 279 Q CA 0.918 56.769 55.803 0.080 0.000 0.865 279 Q CB -0.126 28.640 28.738 0.046 0.000 0.922 279 Q HN 0.424 nan 8.270 nan 0.000 0.445 280 I N -0.200 120.521 120.570 0.251 0.000 2.756 280 I HA -0.179 3.941 4.170 -0.083 0.000 0.262 280 I C 1.580 177.784 176.117 0.144 0.000 1.225 280 I CA 0.586 62.053 61.300 0.277 0.000 1.472 280 I CB 0.176 38.281 38.000 0.175 0.000 1.094 280 I HN 0.100 nan 8.210 nan 0.000 0.454 281 I N 0.251 120.886 120.570 0.110 0.000 2.810 281 I HA -0.124 3.997 4.170 -0.083 0.000 0.262 281 I C 2.301 178.443 176.117 0.042 0.000 1.131 281 I CA 0.756 62.101 61.300 0.075 0.000 1.453 281 I CB 0.022 38.066 38.000 0.074 0.000 1.161 281 I HN 0.191 nan 8.210 nan 0.000 0.444 282 I N 0.402 120.990 120.570 0.029 0.000 2.406 282 I HA -0.087 4.033 4.170 -0.083 0.000 0.249 282 I C 1.055 177.157 176.117 -0.025 0.000 1.122 282 I CA 0.955 62.253 61.300 -0.002 0.000 1.431 282 I CB -0.020 37.975 38.000 -0.008 0.000 1.087 282 I HN 0.130 nan 8.210 nan 0.000 0.424 283 R N 0.237 120.715 120.500 -0.037 0.000 2.837 283 R HA 0.378 4.668 4.340 -0.083 0.000 0.245 283 R C -2.495 173.735 176.300 -0.117 0.000 1.712 283 R CA -1.216 54.840 56.100 -0.073 0.000 1.539 283 R CB -0.025 30.217 30.300 -0.097 0.000 1.490 283 R HN 0.031 nan 8.270 nan 0.000 0.667 284 P HA -0.256 nan 4.420 nan 0.000 0.221 284 P C 0.746 178.030 177.300 -0.026 0.000 1.145 284 P CA 1.375 64.494 63.100 0.033 0.000 0.795 284 P CB 0.345 32.112 31.700 0.113 0.000 0.775 285 E N 1.050 121.221 120.200 -0.049 0.000 2.267 285 E HA -0.232 4.068 4.350 -0.083 0.000 0.197 285 E C 1.848 178.395 176.600 -0.089 0.000 0.998 285 E CA 0.899 57.278 56.400 -0.036 0.000 0.830 285 E CB -0.790 28.891 29.700 -0.032 0.000 0.751 285 E HN 0.290 nan 8.360 nan 0.000 0.491 286 E N -0.232 119.828 120.200 -0.235 0.000 2.478 286 E HA -0.072 4.228 4.350 -0.083 0.000 0.198 286 E C -0.576 175.831 176.600 -0.321 0.000 1.046 286 E CA 0.246 56.457 56.400 -0.315 0.000 0.870 286 E CB 0.172 29.604 29.700 -0.448 0.000 0.818 286 E HN 0.267 nan 8.360 nan 0.000 0.527 287 Y N -0.358 119.951 120.300 0.014 0.000 2.360 287 Y HA 0.231 4.732 4.550 -0.082 0.000 0.337 287 Y C 0.676 176.593 175.900 0.029 0.000 1.039 287 Y CA -1.210 56.900 58.100 0.016 0.000 1.109 287 Y CB 1.417 39.882 38.460 0.008 0.000 1.201 287 Y HN -0.112 nan 8.280 nan 0.000 0.458 288 D N 1.074 121.601 120.400 0.212 0.000 3.013 288 D HA 0.243 4.833 4.640 -0.083 0.000 0.256 288 D C -0.377 176.001 176.300 0.130 0.000 1.573 288 D CA 0.511 54.594 54.000 0.140 0.000 1.197 288 D CB 0.402 41.264 40.800 0.104 0.000 1.041 288 D HN 0.431 nan 8.370 nan 0.000 0.304 289 I N 1.924 122.552 120.570 0.098 0.000 2.354 289 I HA 0.315 4.435 4.170 -0.083 0.000 0.292 289 I C -0.357 175.786 176.117 0.044 0.000 0.989 289 I CA -0.582 60.761 61.300 0.070 0.000 1.188 289 I CB 2.181 40.169 38.000 -0.021 0.000 1.342 289 I HN 0.098 nan 8.210 nan 0.000 0.457 290 I N 7.253 127.849 120.570 0.044 0.000 2.328 290 I HA 0.282 4.402 4.170 -0.083 0.000 0.287 290 I C -0.379 175.767 176.117 0.047 0.000 1.012 290 I CA -0.416 60.868 61.300 -0.027 0.000 1.195 290 I CB 1.302 39.212 38.000 -0.149 0.000 1.350 290 I HN 0.376 nan 8.210 nan 0.000 0.464 291 L N 7.231 128.484 121.223 0.050 0.000 2.259 291 L HA 0.699 4.989 4.340 -0.083 0.000 0.288 291 L C -0.185 176.790 176.870 0.176 0.000 1.051 291 L CA -0.090 54.832 54.840 0.137 0.000 0.824 291 L CB 0.805 42.916 42.059 0.088 0.000 1.206 291 L HN 0.734 nan 8.230 nan 0.000 0.429 292 A N 7.471 130.363 122.820 0.119 0.000 2.515 292 A HA 0.918 5.188 4.320 -0.083 0.000 0.296 292 A C -2.802 174.624 177.584 -0.263 0.000 1.094 292 A CA -1.363 50.606 52.037 -0.115 0.000 0.718 292 A CB 2.045 20.951 19.000 -0.155 0.000 1.307 292 A HN 0.454 nan 8.150 nan 0.000 0.408 293 P HA 0.144 nan 4.420 nan 0.000 0.277 293 P C 0.373 177.507 177.300 -0.277 0.000 1.271 293 P CA -0.331 62.423 63.100 -0.577 0.000 0.795 293 P CB 0.754 31.939 31.700 -0.858 0.000 1.101 294 N N -0.071 118.515 118.700 -0.190 0.000 2.036 294 N HA -0.158 4.532 4.740 -0.083 0.000 0.199 294 N C 1.656 177.024 175.510 -0.237 0.000 1.036 294 N CA 1.701 54.601 53.050 -0.249 0.000 0.870 294 N CB -1.181 37.163 38.487 -0.238 0.000 1.055 294 N HN 0.098 nan 8.380 nan 0.000 0.436 295 V N 1.268 121.113 119.914 -0.115 0.000 2.379 295 V HA -0.141 3.929 4.120 -0.083 0.000 0.245 295 V C 2.016 177.871 176.094 -0.398 0.000 1.044 295 V CA 1.387 63.563 62.300 -0.206 0.000 1.036 295 V CB -0.582 31.117 31.823 -0.206 0.000 0.664 295 V HN 0.310 nan 8.190 nan 0.000 0.453 296 N N 1.217 119.767 118.700 -0.250 0.000 2.084 296 N HA -0.128 4.562 4.740 -0.083 0.000 0.190 296 N C 1.948 177.381 175.510 -0.128 0.000 1.030 296 N CA 1.793 54.749 53.050 -0.158 0.000 0.849 296 N CB -0.910 37.476 38.487 -0.169 0.000 1.012 296 N HN 0.492 nan 8.380 nan 0.000 0.423 297 G N 0.353 109.055 108.800 -0.163 0.000 2.442 297 G HA2 -0.297 3.613 3.960 -0.083 0.000 0.219 297 G HA3 -0.297 3.613 3.960 -0.083 0.000 0.219 297 G C 1.353 176.211 174.900 -0.071 0.000 1.141 297 G CA 1.192 46.219 45.100 -0.122 0.000 0.763 297 G HN 0.362 nan 8.290 nan 0.000 0.554 298 D N -0.697 119.649 120.400 -0.091 0.000 2.084 298 D HA -0.153 4.437 4.640 -0.083 0.000 0.194 298 D C 2.176 178.609 176.300 0.220 0.000 0.990 298 D CA 0.941 54.952 54.000 0.018 0.000 0.826 298 D CB -0.177 40.639 40.800 0.026 0.000 0.971 298 D HN 0.287 nan 8.370 nan 0.000 0.453 299 Y N 0.027 120.392 120.300 0.109 0.000 2.145 299 Y HA -0.051 4.451 4.550 -0.080 0.000 0.286 299 Y C 2.376 178.393 175.900 0.196 0.000 1.145 299 Y CA 0.229 58.445 58.100 0.193 0.000 1.148 299 Y CB -1.162 37.502 38.460 0.339 0.000 0.981 299 Y HN 0.085 nan 8.280 nan 0.000 0.507 300 I N -0.353 120.346 120.570 0.215 0.000 2.226 300 I HA -0.265 3.855 4.170 -0.083 0.000 0.245 300 I C 2.325 178.462 176.117 0.033 0.000 1.100 300 I CA 1.294 62.595 61.300 0.002 0.000 1.374 300 I CB -0.582 37.291 38.000 -0.213 0.000 1.057 300 I HN -0.009 nan 8.210 nan 0.000 0.413 301 S N 0.401 116.123 115.700 0.036 0.000 2.359 301 S HA -0.214 4.206 4.470 -0.083 0.000 0.224 301 S C 1.728 176.362 174.600 0.057 0.000 1.035 301 S CA 1.599 59.813 58.200 0.024 0.000 1.018 301 S CB -0.516 62.686 63.200 0.004 0.000 0.876 301 S HN 0.522 nan 8.310 nan 0.000 0.448 302 D N 1.648 122.109 120.400 0.101 0.000 2.104 302 D HA -0.100 4.490 4.640 -0.083 0.000 0.194 302 D C 2.187 178.537 176.300 0.083 0.000 0.994 302 D CA 1.426 55.482 54.000 0.094 0.000 0.830 302 D CB -0.357 40.511 40.800 0.113 0.000 0.959 302 D HN 0.423 nan 8.370 nan 0.000 0.452 303 A N 1.385 124.274 122.820 0.114 0.000 1.873 303 A HA 0.010 4.280 4.320 -0.083 0.000 0.215 303 A C 2.380 180.011 177.584 0.078 0.000 1.186 303 A CA 2.181 54.283 52.037 0.108 0.000 0.616 303 A CB -0.828 18.278 19.000 0.176 0.000 0.823 303 A HN 0.231 nan 8.150 nan 0.000 0.442 304 A N -0.302 122.555 122.820 0.061 0.000 1.859 304 A HA -0.027 4.244 4.320 -0.083 0.000 0.218 304 A C 2.453 180.069 177.584 0.053 0.000 1.209 304 A CA 2.292 54.359 52.037 0.049 0.000 0.639 304 A CB -1.643 17.370 19.000 0.022 0.000 0.835 304 A HN 0.956 nan 8.150 nan 0.000 0.450 305 G N -1.241 107.586 108.800 0.045 0.000 2.498 305 G HA2 0.091 4.001 3.960 -0.083 0.000 0.219 305 G HA3 0.091 4.001 3.960 -0.083 0.000 0.219 305 G C 1.445 176.372 174.900 0.046 0.000 1.119 305 G CA 1.266 46.392 45.100 0.044 0.000 0.766 305 G HN 0.907 nan 8.290 nan 0.000 0.552 306 A N 0.274 123.122 122.820 0.047 0.000 2.067 306 A HA 0.273 4.543 4.320 -0.083 0.000 0.217 306 A C 2.280 179.887 177.584 0.039 0.000 1.156 306 A CA 0.439 52.500 52.037 0.040 0.000 0.683 306 A CB -0.172 18.852 19.000 0.040 0.000 0.808 306 A HN 0.359 nan 8.150 nan 0.000 0.455 307 L N -0.173 121.081 121.223 0.052 0.000 2.131 307 L HA -0.169 4.121 4.340 -0.083 0.000 0.210 307 L C 2.490 179.396 176.870 0.060 0.000 1.092 307 L CA 1.689 56.563 54.840 0.056 0.000 0.759 307 L CB -0.562 41.539 42.059 0.069 0.000 0.903 307 L HN 0.700 nan 8.230 nan 0.000 0.435 308 I N -3.446 117.163 120.570 0.065 0.000 2.876 308 I HA 0.217 4.337 4.170 -0.083 0.000 0.264 308 I C 1.545 177.683 176.117 0.035 0.000 1.204 308 I CA 0.832 62.176 61.300 0.073 0.000 1.485 308 I CB -0.347 37.698 38.000 0.074 0.000 1.103 308 I HN 0.226 nan 8.210 nan 0.000 0.446 309 G N 2.069 110.880 108.800 0.019 0.000 2.148 309 G HA2 -0.317 3.593 3.960 -0.083 0.000 0.254 309 G HA3 -0.317 3.593 3.960 -0.083 0.000 0.254 309 G C -0.239 174.650 174.900 -0.018 0.000 0.981 309 G CA 0.452 45.544 45.100 -0.013 0.000 0.670 309 G HN 0.589 nan 8.290 nan 0.000 0.528 310 N N -0.510 118.196 118.700 0.009 0.000 2.687 310 N HA 0.378 5.068 4.740 -0.083 0.000 0.275 310 N C 1.118 176.655 175.510 0.046 0.000 1.789 310 N CA -0.302 52.761 53.050 0.021 0.000 0.806 310 N CB 0.629 39.125 38.487 0.015 0.000 1.256 310 N HN 0.205 nan 8.380 nan 0.000 0.500 311 I N 0.079 120.680 120.570 0.051 0.000 2.290 311 I HA -0.257 3.863 4.170 -0.083 0.000 0.253 311 I C 1.768 177.945 176.117 0.099 0.000 1.112 311 I CA 1.491 62.830 61.300 0.065 0.000 1.377 311 I CB 0.201 38.240 38.000 0.064 0.000 1.060 311 I HN 0.530 nan 8.210 nan 0.000 0.428 312 G N -0.052 108.818 108.800 0.116 0.000 3.028 312 G HA2 -0.061 3.850 3.960 -0.083 0.000 0.205 312 G HA3 -0.061 3.850 3.960 -0.083 0.000 0.205 312 G C 1.055 176.067 174.900 0.186 0.000 1.182 312 G CA 0.024 45.238 45.100 0.190 0.000 0.860 312 G HN 0.459 nan 8.290 nan 0.000 0.507 313 M N -0.042 119.630 119.600 0.120 0.000 2.410 313 M HA 0.359 4.789 4.480 -0.083 0.000 0.376 313 M C -0.355 175.992 176.300 0.079 0.000 1.051 313 M CA 0.046 55.404 55.300 0.096 0.000 0.949 313 M CB 0.959 33.594 32.600 0.057 0.000 1.577 313 M HN -0.057 nan 8.290 nan 0.000 0.560 314 L N 0.161 121.428 121.223 0.072 0.000 2.322 314 L HA 0.733 5.023 4.340 -0.083 0.000 0.279 314 L C 0.544 177.429 176.870 0.025 0.000 1.036 314 L CA -0.759 54.108 54.840 0.045 0.000 0.807 314 L CB 1.578 43.659 42.059 0.036 0.000 1.226 314 L HN 0.074 nan 8.230 nan 0.000 0.433 315 G N 0.473 109.288 108.800 0.024 0.000 2.509 315 G HA2 0.779 4.690 3.960 -0.083 0.000 0.328 315 G HA3 0.779 4.690 3.960 -0.083 0.000 0.328 315 G C -0.689 174.211 174.900 -0.000 0.000 1.194 315 G CA -0.384 44.727 45.100 0.020 0.000 0.967 315 G HN 0.820 nan 8.290 nan 0.000 0.488 316 G N -1.877 106.918 108.800 -0.008 0.000 2.600 316 G HA2 0.858 4.768 3.960 -0.083 0.000 0.293 316 G HA3 0.858 4.768 3.960 -0.083 0.000 0.293 316 G C -1.240 173.602 174.900 -0.098 0.000 1.408 316 G CA 0.291 45.351 45.100 -0.066 0.000 0.782 316 G HN 1.735 nan 8.290 nan 0.000 0.482 317 A N -0.575 122.102 122.820 -0.238 0.000 2.599 317 A HA 0.831 5.101 4.320 -0.083 0.000 0.290 317 A C -1.473 175.810 177.584 -0.502 0.000 1.101 317 A CA -0.816 50.959 52.037 -0.437 0.000 0.674 317 A CB 1.563 20.184 19.000 -0.631 0.000 1.277 317 A HN 0.725 nan 8.150 nan 0.000 0.419 318 N N -0.307 118.036 118.700 -0.595 0.000 2.448 318 N HA 0.667 5.357 4.740 -0.083 0.000 0.279 318 N C -1.491 173.651 175.510 -0.614 0.000 1.025 318 N CA -0.063 52.684 53.050 -0.505 0.000 0.898 318 N CB 1.638 39.911 38.487 -0.357 0.000 1.303 318 N HN 0.558 nan 8.380 nan 0.000 0.495 319 I N 0.973 121.152 120.570 -0.651 0.000 2.545 319 I HA 0.643 4.763 4.170 -0.083 0.000 0.292 319 I C 0.682 176.414 176.117 -0.642 0.000 1.040 319 I CA -0.636 60.281 61.300 -0.639 0.000 1.068 319 I CB 2.097 39.572 38.000 -0.875 0.000 1.251 319 I HN 0.495 nan 8.210 nan 0.000 0.424 320 G N 2.406 110.946 108.800 -0.433 0.000 3.075 320 G HA2 0.244 4.154 3.960 -0.083 0.000 0.253 320 G HA3 0.244 4.154 3.960 -0.083 0.000 0.253 320 G C -0.019 174.815 174.900 -0.110 0.000 1.353 320 G CA -0.227 44.650 45.100 -0.371 0.000 1.051 320 G HN 0.543 nan 8.290 nan 0.000 0.553 321 D N -0.318 120.126 120.400 0.073 0.000 2.317 321 D HA 0.008 4.598 4.640 -0.083 0.000 0.211 321 D C 0.594 176.763 176.300 -0.218 0.000 0.966 321 D CA 0.975 55.031 54.000 0.094 0.000 0.876 321 D CB 0.584 41.477 40.800 0.155 0.000 0.927 321 D HN 0.542 nan 8.370 nan 0.000 0.519 322 E N -0.063 119.799 120.200 -0.563 0.000 4.170 322 E HA 0.494 4.794 4.350 -0.083 0.000 0.215 322 E C 0.106 175.785 176.600 -1.536 0.000 1.119 322 E CA -0.496 54.993 56.400 -1.517 0.000 1.396 322 E CB 1.345 30.537 29.700 -0.846 0.000 1.182 322 E HN 0.083 nan 8.360 nan 0.000 0.438 323 G N -0.305 107.846 108.800 -1.082 0.000 2.336 323 G HA2 0.470 4.380 3.960 -0.083 0.000 0.300 323 G HA3 0.470 4.380 3.960 -0.083 0.000 0.300 323 G C -1.067 173.742 174.900 -0.151 0.000 1.375 323 G CA -0.256 44.529 45.100 -0.525 0.000 0.885 323 G HN 0.308 nan 8.290 nan 0.000 0.599 324 G N -1.057 107.715 108.800 -0.046 0.000 2.732 324 G HA2 0.678 4.588 3.960 -0.083 0.000 0.296 324 G HA3 0.678 4.588 3.960 -0.083 0.000 0.296 324 G C -1.112 173.587 174.900 -0.334 0.000 1.448 324 G CA -0.137 44.829 45.100 -0.224 0.000 0.911 324 G HN 1.082 nan 8.290 nan 0.000 0.528 325 M N 1.577 120.789 119.600 -0.647 0.000 2.311 325 M HA 0.790 5.220 4.480 -0.083 0.000 0.325 325 M C -1.798 174.102 176.300 -0.667 0.000 1.061 325 M CA -0.800 54.265 55.300 -0.391 0.000 0.957 325 M CB 1.301 33.758 32.600 -0.238 0.000 1.646 325 M HN 0.338 nan 8.290 nan 0.000 0.434 326 F N 3.221 123.161 119.950 -0.017 0.000 2.493 326 F HA 0.574 5.051 4.527 -0.082 0.000 0.329 326 F C -0.266 175.523 175.800 -0.018 0.000 1.126 326 F CA -0.482 57.500 58.000 -0.030 0.000 0.937 326 F CB 1.559 40.564 39.000 0.008 0.000 1.146 326 F HN 0.586 nan 8.300 nan 0.000 0.442 327 E N 1.122 121.373 120.200 0.085 0.000 2.449 327 E HA 0.864 5.164 4.350 -0.083 0.000 0.278 327 E C -1.563 175.011 176.600 -0.043 0.000 0.992 327 E CA -1.600 54.808 56.400 0.014 0.000 0.807 327 E CB 1.728 31.407 29.700 -0.035 0.000 1.350 327 E HN 0.574 nan 8.360 nan 0.000 0.462 328 A N 0.802 123.539 122.820 -0.139 0.000 2.286 328 A HA 0.409 4.679 4.320 -0.083 0.000 0.286 328 A C 0.586 178.022 177.584 -0.246 0.000 1.097 328 A CA -0.689 51.202 52.037 -0.244 0.000 0.821 328 A CB 0.084 18.748 19.000 -0.559 0.000 1.076 328 A HN 0.607 nan 8.150 nan 0.000 0.490 329 I N 1.123 121.597 120.570 -0.160 0.000 3.749 329 I HA 0.038 4.159 4.170 -0.083 0.000 0.314 329 I C 0.730 176.841 176.117 -0.010 0.000 1.267 329 I CA 0.680 61.938 61.300 -0.069 0.000 1.169 329 I CB -2.564 35.429 38.000 -0.011 0.000 1.009 329 I HN 0.772 nan 8.210 nan 0.000 0.444 330 H N -1.101 117.986 119.070 0.029 0.000 2.630 330 H HA 0.806 5.312 4.556 -0.083 0.000 0.343 330 H C 0.521 175.867 175.328 0.031 0.000 1.232 330 H CA -0.793 55.275 56.048 0.033 0.000 1.294 330 H CB 0.210 29.997 29.762 0.042 0.000 1.746 330 H HN -0.069 nan 8.280 nan 0.000 0.593 331 G N -1.348 107.637 108.800 0.309 0.000 2.543 331 G HA2 0.279 4.189 3.960 -0.083 0.000 0.267 331 G HA3 0.279 4.189 3.960 -0.083 0.000 0.267 331 G C 0.725 175.772 174.900 0.246 0.000 1.406 331 G CA -0.263 44.958 45.100 0.202 0.000 1.048 331 G HN 0.943 nan 8.290 nan 0.000 0.548 332 T N -2.809 111.822 114.554 0.128 0.000 3.118 332 T HA 0.304 4.604 4.350 -0.083 0.000 0.260 332 T C 1.528 176.266 174.700 0.062 0.000 1.139 332 T CA 1.194 63.355 62.100 0.102 0.000 1.085 332 T CB -0.413 68.493 68.868 0.063 0.000 0.934 332 T HN 1.992 nan 8.240 nan 0.000 0.518 333 A N 2.939 125.780 122.820 0.035 0.000 2.208 333 A HA -0.097 4.173 4.320 -0.083 0.000 0.277 333 A C -0.266 177.290 177.584 -0.047 0.000 1.377 333 A CA 0.559 52.587 52.037 -0.014 0.000 0.758 333 A CB -1.574 17.447 19.000 0.035 0.000 1.122 333 A HN 0.548 nan 8.150 nan 0.000 0.350 334 P HA -0.273 nan 4.420 nan 0.000 0.217 334 P C 1.467 178.698 177.300 -0.114 0.000 1.148 334 P CA 1.791 64.856 63.100 -0.059 0.000 0.828 334 P CB -0.062 31.610 31.700 -0.047 0.000 0.783 335 K N 0.039 120.288 120.400 -0.251 0.000 2.280 335 K HA -0.157 4.113 4.320 -0.083 0.000 0.202 335 K C 1.454 177.860 176.600 -0.323 0.000 1.047 335 K CA 1.434 57.502 56.287 -0.364 0.000 0.942 335 K CB -1.372 30.774 32.500 -0.591 0.000 0.739 335 K HN 0.332 nan 8.250 nan 0.000 0.457 336 Y N 0.925 121.212 120.300 -0.022 0.000 2.467 336 Y HA 0.373 4.873 4.550 -0.084 0.000 0.250 336 Y C 0.889 176.779 175.900 -0.017 0.000 1.155 336 Y CA -0.493 57.592 58.100 -0.025 0.000 1.249 336 Y CB 0.533 38.969 38.460 -0.040 0.000 1.146 336 Y HN 0.007 nan 8.280 nan 0.000 0.524 337 A N 1.099 123.977 122.820 0.098 0.000 2.573 337 A HA 0.292 4.562 4.320 -0.083 0.000 0.250 337 A C 1.577 179.197 177.584 0.060 0.000 1.049 337 A CA 1.040 53.117 52.037 0.067 0.000 0.767 337 A CB -0.934 18.087 19.000 0.034 0.000 0.965 337 A HN 0.912 nan 8.150 nan 0.000 0.514 338 G N 2.350 111.182 108.800 0.054 0.000 2.203 338 G HA2 -0.289 3.621 3.960 -0.083 0.000 0.263 338 G HA3 -0.289 3.621 3.960 -0.083 0.000 0.263 338 G C 0.561 175.484 174.900 0.040 0.000 1.012 338 G CA 0.939 46.063 45.100 0.040 0.000 0.749 338 G HN 0.866 nan 8.290 nan 0.000 0.512 339 K N -0.344 120.088 120.400 0.054 0.000 2.373 339 K HA 0.181 4.451 4.320 -0.083 0.000 0.202 339 K C 1.100 177.708 176.600 0.013 0.000 1.025 339 K CA 0.086 56.400 56.287 0.045 0.000 1.115 339 K CB 0.316 32.868 32.500 0.086 0.000 0.858 339 K HN 0.317 nan 8.250 nan 0.000 0.525 340 N N 0.721 119.426 118.700 0.008 0.000 2.716 340 N HA -0.186 4.504 4.740 -0.083 0.000 0.250 340 N C -0.055 175.426 175.510 -0.047 0.000 1.033 340 N CA 0.561 53.605 53.050 -0.010 0.000 0.727 340 N CB -1.126 37.358 38.487 -0.005 0.000 0.950 340 N HN 0.043 nan 8.380 nan 0.000 0.541 341 V N -1.051 118.810 119.914 -0.089 0.000 3.359 341 V HA 0.421 4.491 4.120 -0.083 0.000 0.245 341 V C 1.283 177.216 176.094 -0.269 0.000 1.247 341 V CA 0.468 62.644 62.300 -0.206 0.000 1.145 341 V CB -0.078 31.547 31.823 -0.330 0.000 0.906 341 V HN 0.590 nan 8.190 nan 0.000 0.464 342 A N 1.750 124.452 122.820 -0.196 0.000 2.520 342 A HA 0.137 4.407 4.320 -0.083 0.000 0.235 342 A C 0.354 177.863 177.584 -0.126 0.000 1.065 342 A CA 0.446 52.386 52.037 -0.162 0.000 0.764 342 A CB -0.211 18.761 19.000 -0.047 0.000 1.002 342 A HN 0.411 nan 8.150 nan 0.000 0.502 343 N N 2.326 120.939 118.700 -0.144 0.000 2.430 343 N HA 0.239 4.929 4.740 -0.083 0.000 0.265 343 N C -1.735 173.786 175.510 0.018 0.000 1.100 343 N CA -1.996 50.984 53.050 -0.117 0.000 0.961 343 N CB 1.247 39.644 38.487 -0.150 0.000 1.075 343 N HN 0.357 nan 8.380 nan 0.000 0.478 344 P HA 0.070 nan 4.420 nan 0.000 0.255 344 P C 0.700 178.119 177.300 0.198 0.000 1.248 344 P CA 0.304 63.506 63.100 0.170 0.000 0.807 344 P CB 0.355 32.154 31.700 0.164 0.000 1.150 345 T N 0.053 114.745 114.554 0.229 0.000 2.759 345 T HA -0.123 4.178 4.350 -0.083 0.000 0.269 345 T C 2.093 176.881 174.700 0.147 0.000 1.042 345 T CA 1.996 64.224 62.100 0.213 0.000 1.140 345 T CB -0.963 68.024 68.868 0.197 0.000 0.864 345 T HN 0.205 nan 8.240 nan 0.000 0.455 346 G N 1.279 110.179 108.800 0.166 0.000 2.459 346 G HA2 -0.191 3.719 3.960 -0.083 0.000 0.217 346 G HA3 -0.191 3.719 3.960 -0.083 0.000 0.217 346 G C 1.529 176.465 174.900 0.060 0.000 1.183 346 G CA 0.827 46.000 45.100 0.122 0.000 0.776 346 G HN 0.468 nan 8.290 nan 0.000 0.552 347 I N 0.919 121.534 120.570 0.075 0.000 2.315 347 I HA -0.008 4.112 4.170 -0.083 0.000 0.248 347 I C 2.591 178.742 176.117 0.057 0.000 1.117 347 I CA 0.650 61.978 61.300 0.047 0.000 1.404 347 I CB -0.172 37.861 38.000 0.055 0.000 1.071 347 I HN 0.220 nan 8.210 nan 0.000 0.419 348 I N 0.278 120.889 120.570 0.067 0.000 2.163 348 I HA -0.306 3.814 4.170 -0.083 0.000 0.243 348 I C 2.347 178.498 176.117 0.057 0.000 1.085 348 I CA 1.142 62.474 61.300 0.054 0.000 1.347 348 I CB -0.594 37.441 38.000 0.058 0.000 1.044 348 I HN 0.111 nan 8.210 nan 0.000 0.408 349 K N 0.892 121.332 120.400 0.066 0.000 2.152 349 K HA -0.133 4.137 4.320 -0.083 0.000 0.206 349 K C 2.158 178.796 176.600 0.065 0.000 1.048 349 K CA 1.527 57.851 56.287 0.062 0.000 0.933 349 K CB -0.447 32.090 32.500 0.062 0.000 0.721 349 K HN 0.360 nan 8.250 nan 0.000 0.447 350 A N 0.604 123.466 122.820 0.071 0.000 1.930 350 A HA -0.062 4.208 4.320 -0.083 0.000 0.217 350 A C 2.423 180.049 177.584 0.070 0.000 1.175 350 A CA 1.955 54.059 52.037 0.112 0.000 0.627 350 A CB -0.838 18.236 19.000 0.124 0.000 0.815 350 A HN 0.378 nan 8.150 nan 0.000 0.443 351 G N -0.710 108.112 108.800 0.037 0.000 2.422 351 G HA2 -0.191 3.719 3.960 -0.083 0.000 0.218 351 G HA3 -0.191 3.719 3.960 -0.083 0.000 0.218 351 G C 1.434 176.318 174.900 -0.027 0.000 1.140 351 G CA 0.968 46.062 45.100 -0.009 0.000 0.775 351 G HN 0.656 nan 8.290 nan 0.000 0.545 352 E N -0.302 119.910 120.200 0.021 0.000 2.051 352 E HA -0.127 4.173 4.350 -0.083 0.000 0.192 352 E C 2.373 178.990 176.600 0.028 0.000 0.991 352 E CA 0.834 57.256 56.400 0.037 0.000 0.799 352 E CB -0.167 29.564 29.700 0.051 0.000 0.748 352 E HN 0.296 nan 8.360 nan 0.000 0.449 353 L N 1.002 122.253 121.223 0.047 0.000 2.046 353 L HA -0.159 4.131 4.340 -0.083 0.000 0.208 353 L C 2.428 179.320 176.870 0.036 0.000 1.077 353 L CA 1.875 56.789 54.840 0.123 0.000 0.747 353 L CB -0.517 41.676 42.059 0.223 0.000 0.896 353 L HN 0.293 nan 8.230 nan 0.000 0.432 354 M N -1.908 117.465 119.600 -0.378 0.000 2.149 354 M HA -0.223 4.207 4.480 -0.083 0.000 0.261 354 M C 1.974 178.046 176.300 -0.381 0.000 1.064 354 M CA 1.671 56.375 55.300 -0.994 0.000 1.102 354 M CB -0.099 31.683 32.600 -1.363 0.000 1.369 354 M HN 0.310 nan 8.290 nan 0.000 0.408 355 L N 0.611 121.722 121.223 -0.187 0.000 2.083 355 L HA -0.153 4.137 4.340 -0.083 0.000 0.209 355 L C 2.463 179.355 176.870 0.036 0.000 1.083 355 L CA 1.810 56.622 54.840 -0.046 0.000 0.752 355 L CB -1.022 41.089 42.059 0.085 0.000 0.899 355 L HN 0.332 nan 8.230 nan 0.000 0.433 356 R N -2.294 118.238 120.500 0.053 0.000 2.073 356 R HA -0.196 4.094 4.340 -0.083 0.000 0.229 356 R C 2.166 178.498 176.300 0.054 0.000 1.120 356 R CA 1.131 57.284 56.100 0.088 0.000 0.967 356 R CB -0.453 29.809 30.300 -0.063 0.000 0.862 356 R HN 0.408 nan 8.270 nan 0.000 0.436 357 W N 0.999 122.203 121.300 -0.160 0.000 2.465 357 W HA -0.034 4.574 4.660 -0.087 0.000 0.268 357 W C 1.422 177.630 176.519 -0.519 0.000 1.242 357 W CA 0.960 58.062 57.345 -0.405 0.000 1.248 357 W CB 0.071 29.122 29.460 -0.681 0.000 1.118 357 W HN 0.138 nan 8.180 nan 0.000 0.587 358 M N -0.544 118.967 119.600 -0.148 0.000 2.556 358 M HA 0.131 4.561 4.480 -0.083 0.000 0.245 358 M C 1.687 177.972 176.300 -0.025 0.000 1.128 358 M CA 1.197 56.417 55.300 -0.132 0.000 1.069 358 M CB -0.253 32.032 32.600 -0.526 0.000 1.469 358 M HN 0.042 nan 8.290 nan 0.000 0.494 359 G N -0.463 108.374 108.800 0.061 0.000 2.159 359 G HA2 -0.205 3.705 3.960 -0.083 0.000 0.256 359 G HA3 -0.205 3.705 3.960 -0.083 0.000 0.256 359 G C -0.414 174.706 174.900 0.367 0.000 0.977 359 G CA -0.333 44.854 45.100 0.145 0.000 0.652 359 G HN 0.518 nan 8.290 nan 0.000 0.531 360 W N 2.159 123.489 121.300 0.050 0.000 1.889 360 W HA 0.457 5.067 4.660 -0.083 0.000 0.373 360 W C 1.027 177.654 176.519 0.180 0.000 0.663 360 W CA -1.453 55.970 57.345 0.129 0.000 2.177 360 W CB -0.889 28.643 29.460 0.120 0.000 1.819 360 W HN 0.138 nan 8.180 nan 0.000 0.505 361 N N 0.693 119.583 118.700 0.316 0.000 2.272 361 N HA -0.183 4.507 4.740 -0.083 0.000 0.185 361 N C 1.216 176.824 175.510 0.164 0.000 1.014 361 N CA 1.409 54.587 53.050 0.212 0.000 0.870 361 N CB 0.080 38.657 38.487 0.151 0.000 0.975 361 N HN 0.328 nan 8.380 nan 0.000 0.433 362 E N 1.276 121.581 120.200 0.175 0.000 2.051 362 E HA -0.028 4.272 4.350 -0.083 0.000 0.192 362 E C 2.064 178.639 176.600 -0.041 0.000 0.991 362 E CA 1.228 57.637 56.400 0.014 0.000 0.799 362 E CB -0.376 29.249 29.700 -0.125 0.000 0.748 362 E HN 0.361 nan 8.360 nan 0.000 0.449 363 A N 1.001 123.841 122.820 0.034 0.000 1.898 363 A HA -0.060 4.210 4.320 -0.083 0.000 0.216 363 A C 2.364 179.999 177.584 0.085 0.000 1.181 363 A CA 1.797 53.863 52.037 0.048 0.000 0.620 363 A CB -0.849 18.314 19.000 0.272 0.000 0.819 363 A HN 0.279 nan 8.150 nan 0.000 0.442 364 A N 0.012 122.911 122.820 0.133 0.000 1.902 364 A HA -0.184 4.086 4.320 -0.083 0.000 0.217 364 A C 1.778 179.399 177.584 0.062 0.000 1.181 364 A CA 1.906 54.003 52.037 0.100 0.000 0.623 364 A CB -0.564 18.506 19.000 0.116 0.000 0.818 364 A HN 0.446 nan 8.150 nan 0.000 0.443 365 D N 0.034 120.465 120.400 0.052 0.000 2.144 365 D HA -0.094 4.496 4.640 -0.083 0.000 0.200 365 D C 1.971 178.276 176.300 0.009 0.000 0.978 365 D CA 0.879 54.897 54.000 0.030 0.000 0.833 365 D CB -0.320 40.494 40.800 0.024 0.000 0.961 365 D HN 0.454 nan 8.370 nan 0.000 0.470 366 L N 0.466 121.684 121.223 -0.007 0.000 2.012 366 L HA -0.164 4.126 4.340 -0.083 0.000 0.210 366 L C 2.554 179.416 176.870 -0.014 0.000 1.073 366 L CA 0.866 55.691 54.840 -0.024 0.000 0.748 366 L CB -0.355 41.676 42.059 -0.047 0.000 0.891 366 L HN 0.039 nan 8.230 nan 0.000 0.431 367 I N -0.456 120.115 120.570 0.002 0.000 2.179 367 I HA -0.307 3.813 4.170 -0.083 0.000 0.242 367 I C 2.656 178.775 176.117 0.002 0.000 1.088 367 I CA 1.407 62.708 61.300 0.001 0.000 1.357 367 I CB -0.339 37.674 38.000 0.023 0.000 1.051 367 I HN 0.373 nan 8.210 nan 0.000 0.409 368 E N 1.402 121.610 120.200 0.014 0.000 2.077 368 E HA -0.253 4.047 4.350 -0.083 0.000 0.193 368 E C 2.148 178.749 176.600 0.002 0.000 0.989 368 E CA 1.397 57.806 56.400 0.015 0.000 0.800 368 E CB 0.131 29.846 29.700 0.025 0.000 0.746 368 E HN 0.444 nan 8.360 nan 0.000 0.452 369 K N 0.192 120.591 120.400 -0.002 0.000 2.057 369 K HA -0.096 4.174 4.320 -0.083 0.000 0.206 369 K C 2.188 178.778 176.600 -0.017 0.000 1.050 369 K CA 1.098 57.380 56.287 -0.009 0.000 0.935 369 K CB -0.173 32.321 32.500 -0.010 0.000 0.715 369 K HN 0.083 nan 8.250 nan 0.000 0.439 370 A N 1.617 124.422 122.820 -0.025 0.000 1.883 370 A HA -0.183 4.088 4.320 -0.083 0.000 0.217 370 A C 2.187 179.748 177.584 -0.039 0.000 1.186 370 A CA 1.475 53.487 52.037 -0.042 0.000 0.624 370 A CB -0.714 18.248 19.000 -0.063 0.000 0.822 370 A HN 0.194 nan 8.150 nan 0.000 0.444 371 I N 0.039 120.595 120.570 -0.023 0.000 2.226 371 I HA -0.279 3.841 4.170 -0.083 0.000 0.245 371 I C 2.153 178.285 176.117 0.025 0.000 1.100 371 I CA 1.242 62.553 61.300 0.019 0.000 1.374 371 I CB -0.485 37.541 38.000 0.044 0.000 1.057 371 I HN 0.316 nan 8.210 nan 0.000 0.413 372 N N 0.717 119.413 118.700 -0.005 0.000 2.104 372 N HA -0.173 4.517 4.740 -0.083 0.000 0.190 372 N C 1.875 177.377 175.510 -0.014 0.000 1.024 372 N CA 1.580 54.614 53.050 -0.027 0.000 0.853 372 N CB -0.263 38.203 38.487 -0.035 0.000 1.008 372 N HN 0.384 nan 8.380 nan 0.000 0.424 373 M N 0.257 119.854 119.600 -0.006 0.000 2.156 373 M HA 0.022 4.453 4.480 -0.083 0.000 0.264 373 M C 2.297 178.605 176.300 0.014 0.000 1.067 373 M CA 1.171 56.471 55.300 -0.002 0.000 1.131 373 M CB -0.240 32.355 32.600 -0.009 0.000 1.368 373 M HN 0.080 nan 8.290 nan 0.000 0.416 374 A N 0.725 123.560 122.820 0.026 0.000 1.940 374 A HA -0.148 4.122 4.320 -0.083 0.000 0.219 374 A C 2.106 179.750 177.584 0.099 0.000 1.176 374 A CA 1.583 53.662 52.037 0.070 0.000 0.631 374 A CB -0.909 18.149 19.000 0.096 0.000 0.814 374 A HN 0.468 nan 8.150 nan 0.000 0.446 375 I N -1.196 119.422 120.570 0.081 0.000 2.277 375 I HA -0.166 3.954 4.170 -0.083 0.000 0.243 375 I C 2.680 178.810 176.117 0.023 0.000 1.094 375 I CA 1.105 62.435 61.300 0.050 0.000 1.393 375 I CB -0.343 37.669 38.000 0.019 0.000 1.078 375 I HN 0.329 nan 8.210 nan 0.000 0.417 376 R N 1.161 121.667 120.500 0.010 0.000 2.127 376 R HA -0.219 4.071 4.340 -0.083 0.000 0.238 376 R C 0.710 177.019 176.300 0.015 0.000 1.134 376 R CA 1.845 57.949 56.100 0.007 0.000 0.975 376 R CB -0.502 29.799 30.300 0.002 0.000 0.865 376 R HN 0.262 nan 8.270 nan 0.000 0.447 377 D N 0.683 121.096 120.400 0.021 0.000 2.336 377 D HA 0.071 4.661 4.640 -0.083 0.000 0.228 377 D C -0.121 176.195 176.300 0.026 0.000 1.120 377 D CA 0.019 54.031 54.000 0.021 0.000 0.839 377 D CB 0.086 40.898 40.800 0.019 0.000 0.932 377 D HN -0.008 nan 8.370 nan 0.000 0.509 378 K N 0.257 120.673 120.400 0.028 0.000 3.035 378 K HA -0.183 4.087 4.320 -0.083 0.000 0.262 378 K C -0.624 175.995 176.600 0.032 0.000 1.024 378 K CA 0.562 56.864 56.287 0.025 0.000 0.748 378 K CB -0.956 31.555 32.500 0.017 0.000 1.247 378 K HN 0.066 nan 8.250 nan 0.000 0.482 379 K N 0.421 120.856 120.400 0.059 0.000 2.459 379 K HA 0.346 4.616 4.320 -0.083 0.000 0.218 379 K C 0.087 176.777 176.600 0.150 0.000 1.067 379 K CA -0.421 55.918 56.287 0.087 0.000 1.045 379 K CB 0.436 32.990 32.500 0.090 0.000 1.623 379 K HN 0.151 nan 8.250 nan 0.000 0.509 380 V N -2.146 117.788 119.914 0.033 0.000 3.167 380 V HA 0.606 4.676 4.120 -0.083 0.000 0.310 380 V C 0.271 176.242 176.094 -0.205 0.000 1.207 380 V CA -1.055 61.160 62.300 -0.142 0.000 1.059 380 V CB 1.464 33.193 31.823 -0.158 0.000 1.079 380 V HN 0.506 nan 8.190 nan 0.000 0.446 381 T N -0.468 113.854 114.554 -0.387 0.000 2.828 381 T HA 0.324 4.624 4.350 -0.083 0.000 0.290 381 T C 1.034 175.609 174.700 -0.208 0.000 1.019 381 T CA 0.524 62.456 62.100 -0.280 0.000 1.031 381 T CB 1.149 69.814 68.868 -0.337 0.000 1.001 381 T HN 1.246 nan 8.240 nan 0.000 0.531 382 Q N 1.561 121.244 119.800 -0.196 0.000 2.133 382 Q HA -0.275 4.015 4.340 -0.083 0.000 0.208 382 Q C 1.546 177.444 176.000 -0.170 0.000 0.991 382 Q CA 2.516 58.208 55.803 -0.185 0.000 0.867 382 Q CB -1.030 27.581 28.738 -0.211 0.000 0.911 382 Q HN 0.859 nan 8.270 nan 0.000 0.417 383 D N -0.216 120.087 120.400 -0.161 0.000 2.315 383 D HA -0.175 4.415 4.640 -0.083 0.000 0.211 383 D C 1.323 177.658 176.300 0.058 0.000 0.977 383 D CA 1.117 55.083 54.000 -0.057 0.000 0.894 383 D CB 0.020 40.790 40.800 -0.049 0.000 0.910 383 D HN 0.406 nan 8.370 nan 0.000 0.490 384 I N 0.578 121.143 120.570 -0.008 0.000 3.718 384 I HA 0.117 4.237 4.170 -0.083 0.000 0.297 384 I C 2.679 178.823 176.117 0.045 0.000 1.220 384 I CA 0.303 61.657 61.300 0.089 0.000 1.381 384 I CB -1.002 36.996 38.000 -0.002 0.000 1.238 384 I HN -0.027 nan 8.210 nan 0.000 0.448 385 A N 1.781 124.563 122.820 -0.064 0.000 1.892 385 A HA -0.264 4.006 4.320 -0.083 0.000 0.218 385 A C 2.366 179.864 177.584 -0.143 0.000 1.188 385 A CA 2.002 53.989 52.037 -0.082 0.000 0.631 385 A CB -0.708 18.232 19.000 -0.101 0.000 0.822 385 A HN 0.339 nan 8.150 nan 0.000 0.447 386 R N -1.358 118.965 120.500 -0.296 0.000 2.165 386 R HA -0.253 4.037 4.340 -0.083 0.000 0.254 386 R C 1.614 177.569 176.300 -0.575 0.000 1.153 386 R CA 2.312 58.082 56.100 -0.549 0.000 0.971 386 R CB -0.681 29.015 30.300 -1.007 0.000 0.878 386 R HN 0.667 nan 8.270 nan 0.000 0.449 387 F N -0.439 119.498 119.950 -0.021 0.000 2.656 387 F HA 0.173 4.650 4.527 -0.083 0.000 0.291 387 F C 1.869 177.663 175.800 -0.011 0.000 1.122 387 F CA 0.054 58.046 58.000 -0.013 0.000 1.427 387 F CB -0.043 38.951 39.000 -0.009 0.000 1.125 387 F HN -0.072 nan 8.300 nan 0.000 0.583 388 M N -0.297 119.378 119.600 0.125 0.000 2.431 388 M HA 0.516 4.946 4.480 -0.083 0.000 0.237 388 M C 1.235 177.552 176.300 0.028 0.000 1.130 388 M CA 0.472 55.817 55.300 0.075 0.000 1.002 388 M CB -0.252 32.385 32.600 0.063 0.000 1.524 388 M HN 0.098 nan 8.290 nan 0.000 0.482 389 G N 2.320 111.121 108.800 0.002 0.000 2.366 389 G HA2 -0.160 3.750 3.960 -0.083 0.000 0.299 389 G HA3 -0.160 3.750 3.960 -0.083 0.000 0.299 389 G C -0.111 174.779 174.900 -0.017 0.000 1.020 389 G CA 0.434 45.525 45.100 -0.015 0.000 1.026 389 G HN 0.814 nan 8.290 nan 0.000 0.512 390 V N -4.317 115.582 119.914 -0.024 0.000 3.158 390 V HA 0.872 4.942 4.120 -0.083 0.000 0.311 390 V C 0.348 176.421 176.094 -0.034 0.000 1.181 390 V CA -1.659 60.628 62.300 -0.021 0.000 1.054 390 V CB 1.755 33.572 31.823 -0.010 0.000 1.085 390 V HN 0.348 nan 8.190 nan 0.000 0.446 391 K N 1.105 121.488 120.400 -0.027 0.000 2.270 391 K HA 0.704 4.974 4.320 -0.083 0.000 0.276 391 K C 0.018 176.595 176.600 -0.038 0.000 1.023 391 K CA 0.317 56.584 56.287 -0.034 0.000 0.955 391 K CB 1.141 33.627 32.500 -0.024 0.000 0.975 391 K HN 1.184 nan 8.250 nan 0.000 0.471 392 A N 4.343 127.131 122.820 -0.053 0.000 2.310 392 A HA 0.411 4.681 4.320 -0.083 0.000 0.299 392 A C -0.552 177.003 177.584 -0.048 0.000 1.147 392 A CA -0.707 51.291 52.037 -0.066 0.000 0.818 392 A CB 0.336 19.276 19.000 -0.100 0.000 1.096 392 A HN 0.714 nan 8.150 nan 0.000 0.495 393 L N 1.905 123.106 121.223 -0.037 0.000 2.379 393 L HA 0.503 4.793 4.340 -0.083 0.000 0.269 393 L C 1.257 178.113 176.870 -0.023 0.000 1.084 393 L CA -0.522 54.317 54.840 -0.003 0.000 0.802 393 L CB 1.308 43.405 42.059 0.063 0.000 1.175 393 L HN 0.877 nan 8.230 nan 0.000 0.448 394 G N 0.263 109.059 108.800 -0.007 0.000 2.580 394 G HA2 0.246 4.156 3.960 -0.083 0.000 0.278 394 G HA3 0.246 4.156 3.960 -0.083 0.000 0.278 394 G C 0.767 175.679 174.900 0.019 0.000 1.212 394 G CA -0.214 44.874 45.100 -0.020 0.000 0.939 394 G HN 0.681 nan 8.290 nan 0.000 0.513 395 T N -0.179 114.378 114.554 0.006 0.000 2.580 395 T HA -0.196 4.104 4.350 -0.083 0.000 0.265 395 T C 2.288 177.034 174.700 0.077 0.000 1.063 395 T CA 1.727 63.857 62.100 0.049 0.000 1.170 395 T CB -0.314 68.567 68.868 0.020 0.000 0.863 395 T HN 0.535 nan 8.240 nan 0.000 0.418 396 K N 0.599 121.020 120.400 0.035 0.000 2.059 396 K HA -0.228 4.042 4.320 -0.083 0.000 0.212 396 K C 2.291 178.906 176.600 0.025 0.000 1.050 396 K CA 1.855 58.154 56.287 0.020 0.000 0.927 396 K CB -0.072 32.432 32.500 0.007 0.000 0.714 396 K HN 0.278 nan 8.250 nan 0.000 0.447 397 E N -0.708 119.516 120.200 0.039 0.000 2.106 397 E HA -0.176 4.124 4.350 -0.083 0.000 0.192 397 E C 1.637 178.281 176.600 0.072 0.000 0.984 397 E CA 1.193 57.617 56.400 0.040 0.000 0.806 397 E CB -0.284 29.438 29.700 0.036 0.000 0.750 397 E HN 0.444 nan 8.360 nan 0.000 0.458 398 Y N 0.609 120.893 120.300 -0.026 0.000 2.224 398 Y HA -0.212 4.288 4.550 -0.084 0.000 0.289 398 Y C 2.145 178.033 175.900 -0.020 0.000 1.146 398 Y CA 1.329 59.415 58.100 -0.024 0.000 1.182 398 Y CB -0.081 38.363 38.460 -0.026 0.000 0.983 398 Y HN 0.065 nan 8.280 nan 0.000 0.524 399 A N 0.141 122.910 122.820 -0.085 0.000 1.898 399 A HA -0.171 4.099 4.320 -0.083 0.000 0.216 399 A C 1.854 179.349 177.584 -0.149 0.000 1.181 399 A CA 1.811 53.745 52.037 -0.170 0.000 0.620 399 A CB -0.735 18.226 19.000 -0.064 0.000 0.819 399 A HN 0.533 nan 8.150 nan 0.000 0.442 400 D N -0.726 119.624 120.400 -0.083 0.000 2.264 400 D HA -0.116 4.474 4.640 -0.083 0.000 0.208 400 D C 1.829 178.082 176.300 -0.078 0.000 0.966 400 D CA 1.451 55.412 54.000 -0.065 0.000 0.864 400 D CB -0.076 40.703 40.800 -0.034 0.000 0.933 400 D HN 0.569 nan 8.370 nan 0.000 0.499 401 E N 0.751 120.891 120.200 -0.100 0.000 2.072 401 E HA -0.039 4.261 4.350 -0.083 0.000 0.190 401 E C 2.233 178.750 176.600 -0.139 0.000 0.982 401 E CA 0.463 56.807 56.400 -0.094 0.000 0.803 401 E CB -0.284 29.381 29.700 -0.059 0.000 0.755 401 E HN 0.217 nan 8.360 nan 0.000 0.453 402 L N 0.088 121.166 121.223 -0.243 0.000 2.083 402 L HA -0.135 4.156 4.340 -0.083 0.000 0.209 402 L C 2.466 179.256 176.870 -0.134 0.000 1.083 402 L CA 1.031 55.732 54.840 -0.231 0.000 0.752 402 L CB -0.396 41.465 42.059 -0.329 0.000 0.899 402 L HN 0.200 nan 8.230 nan 0.000 0.433 403 I N -0.087 120.413 120.570 -0.117 0.000 2.252 403 I HA -0.299 3.821 4.170 -0.083 0.000 0.245 403 I C 2.701 178.782 176.117 -0.059 0.000 1.102 403 I CA 1.268 62.523 61.300 -0.074 0.000 1.385 403 I CB -0.247 37.716 38.000 -0.062 0.000 1.064 403 I HN 0.238 nan 8.210 nan 0.000 0.414 404 K N 1.466 121.830 120.400 -0.059 0.000 2.147 404 K HA -0.162 4.108 4.320 -0.083 0.000 0.205 404 K C 2.060 178.635 176.600 -0.042 0.000 1.049 404 K CA 1.393 57.654 56.287 -0.043 0.000 0.936 404 K CB -0.006 32.471 32.500 -0.037 0.000 0.722 404 K HN 0.281 nan 8.250 nan 0.000 0.446 405 I N 0.608 121.146 120.570 -0.053 0.000 2.233 405 I HA -0.234 3.886 4.170 -0.083 0.000 0.243 405 I C 2.383 178.474 176.117 -0.044 0.000 1.093 405 I CA 1.010 62.282 61.300 -0.046 0.000 1.380 405 I CB -0.144 37.825 38.000 -0.053 0.000 1.067 405 I HN 0.203 nan 8.210 nan 0.000 0.413 406 M N 0.100 119.670 119.600 -0.051 0.000 2.346 406 M HA -0.247 4.183 4.480 -0.083 0.000 0.263 406 M C 1.384 177.658 176.300 -0.044 0.000 1.064 406 M CA 1.528 56.799 55.300 -0.047 0.000 1.083 406 M CB -0.604 31.967 32.600 -0.049 0.000 1.399 406 M HN 0.171 nan 8.290 nan 0.000 0.435 407 D N -0.541 119.836 120.400 -0.039 0.000 2.371 407 D HA -0.061 4.529 4.640 -0.083 0.000 0.221 407 D C 1.121 177.402 176.300 -0.032 0.000 0.986 407 D CA 0.952 54.931 54.000 -0.035 0.000 0.899 407 D CB 0.339 41.121 40.800 -0.030 0.000 0.902 407 D HN 0.180 nan 8.370 nan 0.000 0.530 408 T N -0.680 113.855 114.554 -0.031 0.000 2.975 408 T HA 0.213 4.513 4.350 -0.083 0.000 0.257 408 T C 0.929 175.612 174.700 -0.027 0.000 1.003 408 T CA -0.278 61.806 62.100 -0.027 0.000 0.932 408 T CB 0.503 69.357 68.868 -0.023 0.000 1.087 408 T HN 0.203 nan 8.240 nan 0.000 0.512 409 I N 0.000 120.551 120.570 -0.032 0.000 2.984 409 I HA 0.000 4.120 4.170 -0.083 0.000 0.288 409 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 409 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 409 I HN 0.000 nan 8.210 nan 0.000 0.494