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 3bqw_1_A DATA FIRST_RESID 5 DATA SEQUENCE AMALNTNQLF AYLNRGDIAE FKFSPLFTTL FFPNVATFST QNIMLDTLDI DATA SEQUENCE EEVTMSAFCS PMVGSQVQRD KGYETSTIKP GYMKPKHEID PTKTIMRMAG DATA SEQUENCE EDPAQLNDPT YRRMRLITGN MRRQINAIKA RVEWLAVNAV TTGKNIIEGE DATA SEQUENCE GIERYEIDWK IPEKNIIEQA DGKKWSEQDK ETHYPIYDIE LYADQAGCPA DATA SEQUENCE NVMIMGAEVW RTLRSFKKFR ELYDLSRGSE SAAELACKNL GEVVSFKGYL DATA SEQUENCE GDLALIVYSG KYTDSDGTEK YFLEPDLLVL GNTNNKGLVA YGAIMDQEAV DATA SEQUENCE RTGATQNMFY PKNWIEDGDP AIEYVQTHSA PQPVPADIRK FVTVKIA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.585 177.584 0.001 0.000 1.274 5 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 5 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 6 M N 2.270 121.873 119.600 0.005 0.000 2.404 6 M HA 0.745 5.219 4.480 -0.010 0.000 0.338 6 M C 0.397 176.707 176.300 0.017 0.000 1.150 6 M CA -0.012 55.299 55.300 0.017 0.000 1.016 6 M CB 1.663 34.275 32.600 0.020 0.000 1.672 6 M HN 1.425 nan 8.290 nan 0.000 0.448 7 A N 5.060 127.903 122.820 0.038 0.000 2.440 7 A HA 0.503 4.818 4.320 -0.010 0.000 0.251 7 A C -0.548 177.061 177.584 0.040 0.000 1.089 7 A CA -0.478 51.588 52.037 0.048 0.000 0.779 7 A CB -0.181 18.884 19.000 0.108 0.000 1.022 7 A HN 0.896 nan 8.150 nan 0.000 0.492 8 L N 2.507 123.744 121.223 0.022 0.000 2.416 8 L HA 0.136 4.470 4.340 -0.010 0.000 0.272 8 L C 0.680 177.567 176.870 0.029 0.000 1.161 8 L CA -0.562 54.286 54.840 0.014 0.000 0.845 8 L CB 0.322 42.372 42.059 -0.014 0.000 1.119 8 L HN 0.983 nan 8.230 nan 0.000 0.464 9 N N 0.321 119.039 118.700 0.031 0.000 2.379 9 N HA 0.099 4.833 4.740 -0.010 0.000 0.260 9 N C 0.504 176.018 175.510 0.008 0.000 1.254 9 N CA -0.566 52.506 53.050 0.036 0.000 0.958 9 N CB 0.412 38.929 38.487 0.051 0.000 1.208 9 N HN 0.410 nan 8.380 nan 0.000 0.532 10 T N -0.645 113.910 114.554 0.002 0.000 2.985 10 T HA -0.011 4.333 4.350 -0.010 0.000 0.266 10 T C 1.076 175.815 174.700 0.065 0.000 1.076 10 T CA 0.589 62.636 62.100 -0.089 0.000 1.135 10 T CB -0.424 68.313 68.868 -0.219 0.000 0.890 10 T HN 0.431 nan 8.240 nan 0.000 0.480 11 N N 1.709 120.497 118.700 0.147 0.000 2.149 11 N HA -0.092 4.642 4.740 -0.010 0.000 0.188 11 N C 1.961 177.552 175.510 0.134 0.000 1.019 11 N CA 1.136 54.295 53.050 0.182 0.000 0.857 11 N CB -0.258 38.297 38.487 0.113 0.000 0.997 11 N HN 0.545 nan 8.380 nan 0.000 0.426 12 Q N 0.164 120.008 119.800 0.073 0.000 2.079 12 Q HA 0.045 4.379 4.340 -0.010 0.000 0.200 12 Q C 2.154 178.181 176.000 0.045 0.000 0.974 12 Q CA 0.822 56.657 55.803 0.054 0.000 0.840 12 Q CB -0.071 28.684 28.738 0.028 0.000 0.898 12 Q HN 0.354 nan 8.270 nan 0.000 0.430 13 L N -0.812 120.399 121.223 -0.020 0.000 2.056 13 L HA -0.114 4.220 4.340 -0.010 0.000 0.207 13 L C 2.073 178.900 176.870 -0.071 0.000 1.078 13 L CA 1.007 55.798 54.840 -0.081 0.000 0.749 13 L CB -0.416 41.513 42.059 -0.216 0.000 0.901 13 L HN 0.188 nan 8.230 nan 0.000 0.433 14 F N 0.341 120.274 119.950 -0.028 0.000 2.216 14 F HA -0.215 4.306 4.527 -0.010 0.000 0.300 14 F C 2.647 178.443 175.800 -0.007 0.000 1.085 14 F CA 0.797 58.774 58.000 -0.038 0.000 1.326 14 F CB -0.320 38.654 39.000 -0.044 0.000 1.027 14 F HN 0.038 nan 8.300 nan 0.000 0.497 15 A N -0.654 122.290 122.820 0.207 0.000 1.940 15 A HA -0.295 4.019 4.320 -0.010 0.000 0.219 15 A C 1.927 179.609 177.584 0.162 0.000 1.176 15 A CA 1.845 53.971 52.037 0.150 0.000 0.631 15 A CB -1.235 17.840 19.000 0.126 0.000 0.814 15 A HN 0.528 nan 8.150 nan 0.000 0.446 16 Y N -0.674 119.662 120.300 0.060 0.000 2.206 16 Y HA -0.010 4.535 4.550 -0.009 0.000 0.292 16 Y C 1.969 177.958 175.900 0.148 0.000 1.123 16 Y CA 1.356 59.515 58.100 0.098 0.000 1.142 16 Y CB -0.372 38.134 38.460 0.076 0.000 1.006 16 Y HN 0.201 nan 8.280 nan 0.000 0.518 17 L N 1.088 122.280 121.223 -0.051 0.000 2.127 17 L HA -0.229 4.105 4.340 -0.010 0.000 0.211 17 L C 1.223 177.914 176.870 -0.298 0.000 1.089 17 L CA 1.823 56.364 54.840 -0.499 0.000 0.757 17 L CB -0.816 41.031 42.059 -0.354 0.000 0.899 17 L HN 0.264 nan 8.230 nan 0.000 0.434 18 N N -1.065 117.607 118.700 -0.047 0.000 2.314 18 N HA 0.014 4.748 4.740 -0.010 0.000 0.200 18 N C 1.587 177.098 175.510 0.001 0.000 1.135 18 N CA 0.097 53.146 53.050 -0.002 0.000 0.835 18 N CB -0.036 38.469 38.487 0.031 0.000 0.989 18 N HN 0.345 nan 8.380 nan 0.000 0.478 19 R N 0.376 120.867 120.500 -0.014 0.000 2.152 19 R HA -0.080 4.255 4.340 -0.010 0.000 0.232 19 R C 1.186 177.471 176.300 -0.026 0.000 1.117 19 R CA 1.484 57.568 56.100 -0.026 0.000 0.981 19 R CB 0.049 30.294 30.300 -0.091 0.000 0.870 19 R HN 0.289 nan 8.270 nan 0.000 0.451 20 G N 0.076 108.859 108.800 -0.027 0.000 2.308 20 G HA2 -0.265 3.690 3.960 -0.010 0.000 0.221 20 G HA3 -0.265 3.690 3.960 -0.010 0.000 0.221 20 G C 0.268 175.118 174.900 -0.082 0.000 1.032 20 G CA 0.317 45.390 45.100 -0.044 0.000 0.623 20 G HN 0.578 nan 8.290 nan 0.000 0.506 21 D N 0.549 120.896 120.400 -0.089 0.000 2.559 21 D HA 0.374 5.008 4.640 -0.010 0.000 0.234 21 D C 0.434 176.639 176.300 -0.157 0.000 1.226 21 D CA -0.335 53.605 54.000 -0.099 0.000 0.830 21 D CB -0.203 40.566 40.800 -0.052 0.000 1.028 21 D HN 0.418 nan 8.370 nan 0.000 0.492 22 I N 1.022 121.445 120.570 -0.245 0.000 2.354 22 I HA 0.343 4.508 4.170 -0.010 0.000 0.286 22 I C 1.497 177.375 176.117 -0.398 0.000 1.007 22 I CA -0.783 60.272 61.300 -0.408 0.000 1.167 22 I CB 1.945 39.451 38.000 -0.822 0.000 1.320 22 I HN -0.079 nan 8.210 nan 0.000 0.458 23 A N 4.588 127.252 122.820 -0.260 0.000 1.917 23 A HA -0.210 4.104 4.320 -0.010 0.000 0.219 23 A C 1.980 179.495 177.584 -0.115 0.000 1.182 23 A CA 1.807 53.761 52.037 -0.138 0.000 0.633 23 A CB -0.366 18.721 19.000 0.144 0.000 0.819 23 A HN 0.770 nan 8.150 nan 0.000 0.448 24 E N -0.960 119.122 120.200 -0.197 0.000 2.209 24 E HA -0.136 4.208 4.350 -0.010 0.000 0.196 24 E C 1.402 178.047 176.600 0.074 0.000 0.993 24 E CA 1.321 57.660 56.400 -0.102 0.000 0.819 24 E CB -0.259 29.308 29.700 -0.222 0.000 0.745 24 E HN 0.726 nan 8.360 nan 0.000 0.477 25 F N 0.273 120.147 119.950 -0.126 0.000 2.374 25 F HA 0.158 4.679 4.527 -0.010 0.000 0.291 25 F C 2.002 177.721 175.800 -0.135 0.000 1.084 25 F CA 0.697 58.621 58.000 -0.127 0.000 1.413 25 F CB -0.592 38.306 39.000 -0.170 0.000 1.099 25 F HN -0.000 nan 8.300 nan 0.000 0.534 26 K N -0.372 119.935 120.400 -0.155 0.000 2.314 26 K HA 0.014 4.329 4.320 -0.010 0.000 0.198 26 K C -0.274 176.128 176.600 -0.331 0.000 1.045 26 K CA 0.714 56.795 56.287 -0.344 0.000 0.988 26 K CB -0.133 32.015 32.500 -0.587 0.000 0.783 26 K HN -0.002 nan 8.250 nan 0.000 0.484 27 F N 1.020 121.027 119.950 0.094 0.000 2.523 27 F HA 0.490 5.012 4.527 -0.008 0.000 0.329 27 F C 0.018 175.885 175.800 0.112 0.000 1.061 27 F CA -1.204 56.847 58.000 0.085 0.000 0.967 27 F CB 2.024 41.059 39.000 0.058 0.000 1.218 27 F HN -0.192 nan 8.300 nan 0.000 0.480 28 S N 0.667 116.560 115.700 0.321 0.000 2.632 28 S HA 0.664 5.128 4.470 -0.010 0.000 0.289 28 S C -2.723 171.990 174.600 0.189 0.000 1.115 28 S CA -1.347 56.994 58.200 0.234 0.000 0.889 28 S CB 2.375 65.705 63.200 0.216 0.000 1.116 28 S HN 0.211 nan 8.310 nan 0.000 0.486 29 P HA 0.112 nan 4.420 nan 0.000 0.271 29 P C 0.944 178.333 177.300 0.148 0.000 1.238 29 P CA -0.442 62.749 63.100 0.151 0.000 0.794 29 P CB 0.371 32.113 31.700 0.070 0.000 0.959 30 L N 0.555 121.898 121.223 0.199 0.000 1.994 30 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 30 L C 2.110 178.950 176.870 -0.050 0.000 1.071 30 L CA 1.998 56.874 54.840 0.060 0.000 0.745 30 L CB -1.187 40.903 42.059 0.051 0.000 0.892 30 L HN 0.240 nan 8.230 nan 0.000 0.431 31 F N -0.331 119.545 119.950 -0.122 0.000 2.134 31 F HA -0.197 4.326 4.527 -0.008 0.000 0.299 31 F C 2.473 178.401 175.800 0.214 0.000 1.097 31 F CA 1.787 59.816 58.000 0.048 0.000 1.264 31 F CB -1.337 37.702 39.000 0.064 0.000 1.001 31 F HN 0.067 nan 8.300 nan 0.000 0.479 32 T N -1.113 113.636 114.554 0.325 0.000 2.684 32 T HA -0.195 4.149 4.350 -0.010 0.000 0.267 32 T C 2.011 176.843 174.700 0.220 0.000 1.036 32 T CA 2.102 64.385 62.100 0.305 0.000 1.148 32 T CB -0.673 68.304 68.868 0.181 0.000 0.863 32 T HN 0.245 nan 8.240 nan 0.000 0.436 33 T N 2.106 116.719 114.554 0.099 0.000 2.777 33 T HA 0.091 4.435 4.350 -0.010 0.000 0.266 33 T C 1.996 176.631 174.700 -0.107 0.000 1.040 33 T CA 0.826 62.940 62.100 0.025 0.000 1.141 33 T CB -0.344 68.531 68.868 0.013 0.000 0.868 33 T HN 0.230 nan 8.240 nan 0.000 0.444 34 L N -0.873 120.160 121.223 -0.317 0.000 2.095 34 L HA 0.101 4.435 4.340 -0.010 0.000 0.204 34 L C 1.728 178.250 176.870 -0.580 0.000 1.080 34 L CA 1.230 55.665 54.840 -0.674 0.000 0.759 34 L CB -0.163 41.047 42.059 -1.415 0.000 0.914 34 L HN 0.240 nan 8.230 nan 0.000 0.439 35 F N -2.623 117.291 119.950 -0.061 0.000 2.746 35 F HA 0.214 4.735 4.527 -0.009 0.000 0.313 35 F C 0.490 175.900 175.800 -0.649 0.000 1.095 35 F CA -0.454 57.373 58.000 -0.288 0.000 1.224 35 F CB 0.347 39.183 39.000 -0.273 0.000 1.060 35 F HN -0.171 nan 8.300 nan 0.000 0.584 36 F N 0.630 120.674 119.950 0.156 0.000 2.619 36 F HA 0.344 4.865 4.527 -0.010 0.000 0.382 36 F C -1.889 173.960 175.800 0.081 0.000 1.466 36 F CA -1.407 56.653 58.000 0.099 0.000 1.137 36 F CB 0.251 39.297 39.000 0.075 0.000 1.205 36 F HN -0.248 nan 8.300 nan 0.000 0.525 37 P HA -0.029 nan 4.420 nan 0.000 0.227 37 P C -0.171 177.207 177.300 0.130 0.000 1.161 37 P CA 0.823 64.002 63.100 0.131 0.000 0.788 37 P CB 0.276 32.013 31.700 0.062 0.000 0.822 38 N N -0.572 118.202 118.700 0.123 0.000 2.381 38 N HA 0.335 5.070 4.740 -0.010 0.000 0.254 38 N C -0.635 174.968 175.510 0.156 0.000 1.264 38 N CA -0.468 52.649 53.050 0.112 0.000 0.942 38 N CB 0.791 39.329 38.487 0.085 0.000 1.190 38 N HN -0.255 nan 8.380 nan 0.000 0.495 39 V N -0.153 119.842 119.914 0.135 0.000 2.841 39 V HA 0.781 4.895 4.120 -0.010 0.000 0.310 39 V C -1.031 175.140 176.094 0.128 0.000 1.090 39 V CA -0.748 61.660 62.300 0.181 0.000 0.930 39 V CB 1.674 33.576 31.823 0.131 0.000 1.014 39 V HN 0.797 nan 8.190 nan 0.000 0.425 40 A N 2.167 125.104 122.820 0.194 0.000 2.381 40 A HA 0.840 5.154 4.320 -0.010 0.000 0.299 40 A C -0.280 177.386 177.584 0.137 0.000 1.049 40 A CA -0.431 51.642 52.037 0.061 0.000 0.715 40 A CB 1.705 20.719 19.000 0.024 0.000 1.222 40 A HN 0.960 nan 8.150 nan 0.000 0.428 41 T N -0.192 114.333 114.554 -0.049 0.000 2.794 41 T HA 0.749 5.093 4.350 -0.010 0.000 0.280 41 T C -0.563 174.061 174.700 -0.127 0.000 0.987 41 T CA -0.338 61.790 62.100 0.046 0.000 0.993 41 T CB 0.381 69.228 68.868 -0.035 0.000 0.939 41 T HN 0.265 nan 8.240 nan 0.000 0.449 42 F N 1.494 121.499 119.950 0.091 0.000 2.432 42 F HA 0.432 4.953 4.527 -0.010 0.000 0.329 42 F C 1.703 177.537 175.800 0.056 0.000 1.076 42 F CA -0.949 57.093 58.000 0.070 0.000 1.018 42 F CB 2.038 41.085 39.000 0.078 0.000 1.201 42 F HN 0.771 nan 8.300 nan 0.000 0.489 43 S N -1.626 114.182 115.700 0.180 0.000 2.575 43 S HA 0.062 4.526 4.470 -0.010 0.000 0.215 43 S C 0.454 175.129 174.600 0.126 0.000 0.966 43 S CA -0.006 58.262 58.200 0.114 0.000 0.911 43 S CB -0.809 62.426 63.200 0.058 0.000 0.780 43 S HN 0.666 nan 8.310 nan 0.000 0.514 44 T N -1.099 113.566 114.554 0.184 0.000 2.929 44 T HA 0.408 4.752 4.350 -0.010 0.000 0.284 44 T C 0.739 175.512 174.700 0.122 0.000 1.014 44 T CA -0.765 61.412 62.100 0.129 0.000 1.051 44 T CB 1.788 70.726 68.868 0.117 0.000 1.028 44 T HN 0.141 nan 8.240 nan 0.000 0.485 45 Q N 1.598 121.442 119.800 0.074 0.000 2.061 45 Q HA -0.132 4.203 4.340 -0.010 0.000 0.204 45 Q C 0.198 176.228 176.000 0.051 0.000 0.984 45 Q CA 1.380 57.225 55.803 0.070 0.000 0.846 45 Q CB -0.090 28.665 28.738 0.028 0.000 0.902 45 Q HN 0.779 nan 8.270 nan 0.000 0.421 46 N N 0.343 119.044 118.700 0.001 0.000 2.524 46 N HA 0.195 4.929 4.740 -0.010 0.000 0.283 46 N C -0.949 174.445 175.510 -0.194 0.000 1.142 46 N CA -0.696 52.316 53.050 -0.064 0.000 0.984 46 N CB 0.948 39.398 38.487 -0.063 0.000 1.155 46 N HN 0.099 nan 8.380 nan 0.000 0.467 47 I N 2.332 122.701 120.570 -0.335 0.000 2.452 47 I HA 0.061 4.225 4.170 -0.010 0.000 0.287 47 I C -0.070 175.732 176.117 -0.526 0.000 1.079 47 I CA 0.211 61.034 61.300 -0.794 0.000 1.387 47 I CB 0.035 37.688 38.000 -0.578 0.000 1.404 47 I HN 0.474 nan 8.210 nan 0.000 0.522 48 M N 7.849 127.110 119.600 -0.565 0.000 2.208 48 M HA 0.250 4.725 4.480 -0.010 0.000 0.352 48 M C 0.955 177.308 176.300 0.088 0.000 1.137 48 M CA -0.222 55.029 55.300 -0.082 0.000 1.091 48 M CB 0.846 33.505 32.600 0.097 0.000 1.309 48 M HN 0.494 nan 8.290 nan 0.000 0.408 49 L N 1.486 122.741 121.223 0.052 0.000 2.141 49 L HA -0.187 4.147 4.340 -0.010 0.000 0.209 49 L C 1.975 178.939 176.870 0.157 0.000 1.094 49 L CA 0.974 55.898 54.840 0.139 0.000 0.763 49 L CB -0.346 41.790 42.059 0.129 0.000 0.908 49 L HN 0.604 nan 8.230 nan 0.000 0.437 50 D N -0.740 119.733 120.400 0.121 0.000 2.311 50 D HA -0.196 4.438 4.640 -0.010 0.000 0.212 50 D C 1.625 177.993 176.300 0.113 0.000 0.972 50 D CA 1.668 55.730 54.000 0.104 0.000 0.887 50 D CB -0.397 40.451 40.800 0.080 0.000 0.915 50 D HN 0.404 nan 8.370 nan 0.000 0.497 51 T N -1.915 112.733 114.554 0.157 0.000 3.107 51 T HA 0.230 4.575 4.350 -0.010 0.000 0.249 51 T C 1.003 175.775 174.700 0.120 0.000 1.096 51 T CA -0.529 61.656 62.100 0.142 0.000 1.012 51 T CB -0.293 68.683 68.868 0.181 0.000 0.977 51 T HN 0.021 nan 8.240 nan 0.000 0.527 52 L N 3.189 124.495 121.223 0.138 0.000 2.380 52 L HA 0.246 4.580 4.340 -0.010 0.000 0.273 52 L C 1.828 178.732 176.870 0.057 0.000 1.138 52 L CA -0.573 54.327 54.840 0.101 0.000 0.832 52 L CB 0.810 42.954 42.059 0.141 0.000 1.124 52 L HN 0.271 nan 8.230 nan 0.000 0.454 53 D N 2.535 122.951 120.400 0.027 0.000 2.117 53 D HA -0.148 4.487 4.640 -0.010 0.000 0.198 53 D C 0.756 177.070 176.300 0.024 0.000 0.982 53 D CA 0.930 54.940 54.000 0.018 0.000 0.828 53 D CB 0.076 40.876 40.800 0.001 0.000 0.967 53 D HN 0.173 nan 8.370 nan 0.000 0.464 54 I N 2.071 122.659 120.570 0.029 0.000 2.505 54 I HA -0.014 4.150 4.170 -0.010 0.000 0.287 54 I C 1.502 177.642 176.117 0.037 0.000 1.104 54 I CA -0.063 61.255 61.300 0.029 0.000 1.387 54 I CB 0.727 38.745 38.000 0.031 0.000 1.404 54 I HN -0.034 nan 8.210 nan 0.000 0.528 55 E N 3.978 124.196 120.200 0.030 0.000 2.285 55 E HA -0.191 4.154 4.350 -0.010 0.000 0.194 55 E C 1.055 177.673 176.600 0.030 0.000 0.997 55 E CA 0.757 57.177 56.400 0.033 0.000 0.845 55 E CB 0.184 29.900 29.700 0.026 0.000 0.782 55 E HN 0.713 nan 8.360 nan 0.000 0.491 56 E N 0.620 120.833 120.200 0.021 0.000 2.489 56 E HA -0.021 4.323 4.350 -0.010 0.000 0.193 56 E C 0.716 177.320 176.600 0.006 0.000 1.057 56 E CA -0.042 56.364 56.400 0.010 0.000 0.866 56 E CB 0.019 29.720 29.700 0.001 0.000 0.916 56 E HN 0.081 nan 8.360 nan 0.000 0.500 57 V N -2.211 117.715 119.914 0.020 0.000 3.109 57 V HA 0.464 4.579 4.120 -0.010 0.000 0.317 57 V C 0.224 176.337 176.094 0.032 0.000 1.074 57 V CA -0.936 61.372 62.300 0.013 0.000 1.033 57 V CB 1.527 33.365 31.823 0.024 0.000 1.111 57 V HN 0.043 nan 8.190 nan 0.000 0.458 58 T N 3.678 118.239 114.554 0.012 0.000 2.888 58 T HA 0.329 4.673 4.350 -0.010 0.000 0.301 58 T C 0.576 175.364 174.700 0.145 0.000 1.001 58 T CA 0.351 62.494 62.100 0.071 0.000 1.147 58 T CB 0.590 69.475 68.868 0.027 0.000 0.931 58 T HN 0.736 nan 8.240 nan 0.000 0.541 59 M N 2.062 121.758 119.600 0.161 0.000 2.347 59 M HA 0.162 4.636 4.480 -0.010 0.000 0.302 59 M C 0.346 176.742 176.300 0.159 0.000 1.051 59 M CA -0.142 55.251 55.300 0.154 0.000 0.988 59 M CB 0.560 33.228 32.600 0.113 0.000 1.475 59 M HN 0.714 nan 8.290 nan 0.000 0.530 60 S N -0.520 115.301 115.700 0.201 0.000 2.607 60 S HA 0.920 5.384 4.470 -0.010 0.000 0.273 60 S C -1.049 173.663 174.600 0.187 0.000 1.148 60 S CA -0.827 57.463 58.200 0.151 0.000 0.833 60 S CB 2.442 65.699 63.200 0.095 0.000 1.130 60 S HN 0.142 nan 8.310 nan 0.000 0.470 61 A N 0.658 123.471 122.820 -0.012 0.000 2.556 61 A HA 0.796 5.110 4.320 -0.010 0.000 0.294 61 A C -1.633 175.855 177.584 -0.160 0.000 1.091 61 A CA -0.718 51.200 52.037 -0.199 0.000 0.704 61 A CB 1.139 19.651 19.000 -0.813 0.000 1.300 61 A HN 1.092 nan 8.150 nan 0.000 0.406 62 F N 1.606 121.391 119.950 -0.275 0.000 2.390 62 F HA 0.502 5.023 4.527 -0.010 0.000 0.361 62 F C -0.238 175.400 175.800 -0.270 0.000 1.124 62 F CA -0.366 57.493 58.000 -0.235 0.000 1.149 62 F CB 0.471 39.388 39.000 -0.139 0.000 1.160 62 F HN 0.533 nan 8.300 nan 0.000 0.501 63 C N 4.111 123.042 119.300 -0.616 0.000 2.303 63 C HA 0.687 5.141 4.460 -0.010 0.000 0.326 63 C C -0.319 174.402 174.990 -0.449 0.000 1.285 63 C CA -0.557 58.211 59.018 -0.418 0.000 1.675 63 C CB 0.426 27.889 27.740 -0.463 0.000 2.289 63 C HN 0.836 nan 8.230 nan 0.000 0.512 64 S N 4.312 119.934 115.700 -0.130 0.000 2.521 64 S HA 0.652 5.116 4.470 -0.010 0.000 0.295 64 S C -2.595 172.039 174.600 0.056 0.000 1.098 64 S CA -0.632 57.533 58.200 -0.058 0.000 0.999 64 S CB 1.975 65.193 63.200 0.030 0.000 1.034 64 S HN 0.634 nan 8.310 nan 0.000 0.483 65 P HA 0.384 nan 4.420 nan 0.000 0.274 65 P C -1.071 176.269 177.300 0.068 0.000 1.256 65 P CA -0.481 62.660 63.100 0.069 0.000 0.795 65 P CB 0.526 32.245 31.700 0.032 0.000 1.038 66 M N -0.230 119.411 119.600 0.069 0.000 2.518 66 M HA 0.413 4.888 4.480 -0.010 0.000 0.300 66 M C -1.093 175.231 176.300 0.040 0.000 1.175 66 M CA -1.040 54.291 55.300 0.051 0.000 0.890 66 M CB 2.689 35.319 32.600 0.049 0.000 1.710 66 M HN -0.081 nan 8.290 nan 0.000 0.453 67 V N 2.261 122.194 119.914 0.031 0.000 2.349 67 V HA 0.691 4.805 4.120 -0.010 0.000 0.284 67 V C 0.610 176.718 176.094 0.023 0.000 1.014 67 V CA 0.161 62.476 62.300 0.025 0.000 0.826 67 V CB 0.354 32.189 31.823 0.020 0.000 1.009 67 V HN 1.179 nan 8.190 nan 0.000 0.431 68 G N 5.111 113.924 108.800 0.022 0.000 2.561 68 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.289 68 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.289 68 G C 1.032 175.947 174.900 0.024 0.000 1.169 68 G CA 0.789 45.902 45.100 0.021 0.000 0.980 68 G HN 1.570 nan 8.290 nan 0.000 0.550 69 S N 0.025 115.738 115.700 0.023 0.000 2.605 69 S HA 0.403 4.867 4.470 -0.010 0.000 0.217 69 S C 0.794 175.408 174.600 0.023 0.000 0.958 69 S CA 1.327 59.542 58.200 0.025 0.000 0.919 69 S CB 0.522 63.737 63.200 0.024 0.000 0.780 69 S HN 0.838 nan 8.310 nan 0.000 0.507 70 Q N 1.952 121.766 119.800 0.023 0.000 2.296 70 Q HA 0.455 4.789 4.340 -0.010 0.000 0.257 70 Q C -1.024 174.993 176.000 0.029 0.000 0.942 70 Q CA -0.380 55.437 55.803 0.024 0.000 0.939 70 Q CB 1.387 30.138 28.738 0.022 0.000 1.198 70 Q HN 0.265 nan 8.270 nan 0.000 0.429 71 V N 5.208 125.141 119.914 0.031 0.000 2.488 71 V HA 0.103 4.217 4.120 -0.010 0.000 0.277 71 V C -0.013 176.109 176.094 0.048 0.000 1.046 71 V CA -0.426 61.898 62.300 0.040 0.000 0.986 71 V CB 1.247 33.094 31.823 0.040 0.000 0.989 71 V HN 0.728 nan 8.190 nan 0.000 0.475 72 Q N 5.519 125.350 119.800 0.052 0.000 2.835 72 Q HA 0.268 4.602 4.340 -0.010 0.000 0.235 72 Q C 1.090 177.137 176.000 0.079 0.000 1.313 72 Q CA -0.086 55.749 55.803 0.054 0.000 1.053 72 Q CB 0.178 28.940 28.738 0.040 0.000 1.443 72 Q HN 0.586 nan 8.270 nan 0.000 0.576 73 R N 0.442 121.006 120.500 0.106 0.000 2.189 73 R HA -0.094 4.240 4.340 -0.010 0.000 0.223 73 R C 0.410 176.837 176.300 0.211 0.000 1.092 73 R CA 0.791 57.007 56.100 0.193 0.000 0.989 73 R CB 0.391 30.791 30.300 0.167 0.000 0.876 73 R HN 0.373 nan 8.270 nan 0.000 0.457 74 D N 0.633 121.108 120.400 0.126 0.000 2.269 74 D HA -0.078 4.556 4.640 -0.010 0.000 0.208 74 D C 0.964 177.320 176.300 0.093 0.000 0.963 74 D CA 1.138 55.204 54.000 0.110 0.000 0.864 74 D CB 0.121 40.960 40.800 0.066 0.000 0.936 74 D HN 0.171 nan 8.370 nan 0.000 0.505 75 K N 0.293 120.735 120.400 0.071 0.000 2.410 75 K HA 0.228 4.542 4.320 -0.010 0.000 0.200 75 K C 0.947 177.568 176.600 0.036 0.000 1.023 75 K CA -0.252 56.059 56.287 0.040 0.000 1.149 75 K CB 1.112 33.625 32.500 0.022 0.000 0.859 75 K HN -0.043 nan 8.250 nan 0.000 0.514 76 G N 0.844 109.632 108.800 -0.020 0.000 2.451 76 G HA2 0.414 4.368 3.960 -0.010 0.000 0.303 76 G HA3 0.414 4.368 3.960 -0.010 0.000 0.303 76 G C -0.911 173.632 174.900 -0.595 0.000 1.166 76 G CA -0.392 44.453 45.100 -0.426 0.000 0.884 76 G HN 0.244 nan 8.290 nan 0.000 0.514 77 Y N -1.943 117.684 120.300 -1.122 0.000 2.592 77 Y HA 0.543 5.087 4.550 -0.009 0.000 0.334 77 Y C -0.437 175.175 175.900 -0.480 0.000 1.136 77 Y CA -1.508 56.224 58.100 -0.613 0.000 1.042 77 Y CB 1.115 39.423 38.460 -0.254 0.000 1.325 77 Y HN 0.347 nan 8.280 nan 0.000 0.457 78 E N 2.081 122.240 120.200 -0.069 0.000 2.366 78 E HA 0.263 4.607 4.350 -0.010 0.000 0.266 78 E C -0.764 175.779 176.600 -0.095 0.000 1.015 78 E CA 0.333 56.718 56.400 -0.025 0.000 0.906 78 E CB 1.584 31.366 29.700 0.137 0.000 0.979 78 E HN 0.707 nan 8.360 nan 0.000 0.443 79 T N 0.151 114.589 114.554 -0.194 0.000 2.916 79 T HA 0.203 4.547 4.350 -0.010 0.000 0.305 79 T C 0.668 175.327 174.700 -0.068 0.000 1.119 79 T CA -0.420 61.603 62.100 -0.128 0.000 1.008 79 T CB 0.953 69.656 68.868 -0.276 0.000 1.129 79 T HN 0.301 nan 8.240 nan 0.000 0.480 80 S N 1.720 117.415 115.700 -0.008 0.000 2.575 80 S HA 0.189 4.654 4.470 -0.010 0.000 0.215 80 S C 0.583 175.175 174.600 -0.012 0.000 0.966 80 S CA -0.235 57.976 58.200 0.017 0.000 0.911 80 S CB -0.087 63.143 63.200 0.049 0.000 0.780 80 S HN 0.671 nan 8.310 nan 0.000 0.514 81 T N 4.301 118.830 114.554 -0.042 0.000 2.733 81 T HA 0.519 4.863 4.350 -0.010 0.000 0.294 81 T C -0.509 174.128 174.700 -0.106 0.000 0.956 81 T CA -0.386 61.674 62.100 -0.067 0.000 0.987 81 T CB 0.572 69.413 68.868 -0.044 0.000 0.920 81 T HN 0.184 nan 8.240 nan 0.000 0.470 82 I N 3.288 123.797 120.570 -0.101 0.000 2.406 82 I HA 0.396 4.560 4.170 -0.010 0.000 0.290 82 I C 0.138 176.229 176.117 -0.043 0.000 0.999 82 I CA -1.185 60.075 61.300 -0.067 0.000 1.124 82 I CB 1.812 39.798 38.000 -0.022 0.000 1.289 82 I HN 0.430 nan 8.210 nan 0.000 0.441 83 K N 9.283 129.685 120.400 0.003 0.000 2.267 83 K HA 0.411 4.725 4.320 -0.010 0.000 0.282 83 K C -2.451 174.250 176.600 0.168 0.000 1.078 83 K CA -1.589 54.727 56.287 0.048 0.000 0.903 83 K CB 0.645 33.130 32.500 -0.026 0.000 1.111 83 K HN 0.261 nan 8.250 nan 0.000 0.475 84 P HA 0.150 nan 4.420 nan 0.000 0.274 84 P C -0.215 177.170 177.300 0.140 0.000 1.237 84 P CA -0.508 62.651 63.100 0.099 0.000 0.793 84 P CB 0.877 32.613 31.700 0.060 0.000 0.977 85 G N 1.346 110.206 108.800 0.100 0.000 2.356 85 G HA2 0.113 4.067 3.960 -0.010 0.000 0.273 85 G HA3 0.113 4.067 3.960 -0.010 0.000 0.273 85 G C -0.871 174.113 174.900 0.141 0.000 1.213 85 G CA -0.116 45.052 45.100 0.114 0.000 0.955 85 G HN 0.427 nan 8.290 nan 0.000 0.454 86 Y N 3.163 123.499 120.300 0.060 0.000 2.359 86 Y HA 0.494 5.038 4.550 -0.009 0.000 0.334 86 Y C 0.621 176.552 175.900 0.051 0.000 1.058 86 Y CA -0.200 57.941 58.100 0.068 0.000 1.244 86 Y CB 0.782 39.282 38.460 0.067 0.000 1.187 86 Y HN 0.379 nan 8.280 nan 0.000 0.510 87 M N 6.577 126.035 119.600 -0.236 0.000 2.456 87 M HA 0.392 4.866 4.480 -0.010 0.000 0.324 87 M C -0.895 175.265 176.300 -0.234 0.000 1.124 87 M CA -0.750 54.476 55.300 -0.123 0.000 0.959 87 M CB 2.135 34.703 32.600 -0.053 0.000 1.692 87 M HN 0.609 nan 8.290 nan 0.000 0.444 88 K N 0.755 121.078 120.400 -0.128 0.000 3.429 88 K HA 0.343 4.657 4.320 -0.010 0.000 0.166 88 K C -3.109 173.442 176.600 -0.081 0.000 1.079 88 K CA -1.207 54.944 56.287 -0.227 0.000 0.750 88 K CB 0.173 32.372 32.500 -0.501 0.000 0.883 88 K HN 0.227 nan 8.250 nan 0.000 0.549 89 P HA -0.035 nan 4.420 nan 0.000 0.268 89 P C -1.038 176.295 177.300 0.056 0.000 1.205 89 P CA 0.244 63.348 63.100 0.006 0.000 0.771 89 P CB 0.885 32.612 31.700 0.044 0.000 0.858 90 K N 1.618 122.022 120.400 0.007 0.000 2.444 90 K HA 0.624 4.938 4.320 -0.010 0.000 0.252 90 K C -0.858 175.704 176.600 -0.063 0.000 0.993 90 K CA -0.995 55.342 56.287 0.083 0.000 0.847 90 K CB 2.002 34.574 32.500 0.121 0.000 1.340 90 K HN 0.485 nan 8.250 nan 0.000 0.446 91 H N -0.083 119.036 119.070 0.083 0.000 2.930 91 H HA 0.135 4.685 4.556 -0.010 0.000 0.371 91 H C -1.210 174.127 175.328 0.015 0.000 1.169 91 H CA -0.823 55.255 56.048 0.051 0.000 1.157 91 H CB 2.453 32.212 29.762 -0.005 0.000 1.789 91 H HN 0.832 nan 8.280 nan 0.000 0.547 92 E N 2.695 122.922 120.200 0.045 0.000 2.373 92 E HA 0.095 4.439 4.350 -0.010 0.000 0.267 92 E C -0.426 176.068 176.600 -0.177 0.000 1.032 92 E CA -0.511 55.743 56.400 -0.242 0.000 0.889 92 E CB 0.574 30.119 29.700 -0.258 0.000 0.984 92 E HN 0.310 nan 8.360 nan 0.000 0.425 93 I N 4.713 125.123 120.570 -0.266 0.000 2.310 93 I HA 0.106 4.270 4.170 -0.010 0.000 0.287 93 I C -0.246 175.765 176.117 -0.177 0.000 1.073 93 I CA -0.315 60.870 61.300 -0.192 0.000 1.216 93 I CB 0.354 38.235 38.000 -0.198 0.000 1.415 93 I HN 0.505 nan 8.210 nan 0.000 0.480 94 D N 9.752 130.074 120.400 -0.131 0.000 2.443 94 D HA 0.289 4.923 4.640 -0.010 0.000 0.221 94 D C -1.606 174.643 176.300 -0.085 0.000 1.097 94 D CA -2.000 51.936 54.000 -0.107 0.000 0.865 94 D CB 1.896 42.645 40.800 -0.085 0.000 1.034 94 D HN 0.214 nan 8.370 nan 0.000 0.511 95 P HA -0.052 nan 4.420 nan 0.000 0.242 95 P C 1.048 178.321 177.300 -0.045 0.000 1.197 95 P CA 0.581 63.645 63.100 -0.062 0.000 0.765 95 P CB -0.085 31.581 31.700 -0.057 0.000 0.936 96 T N -4.079 110.448 114.554 -0.045 0.000 3.113 96 T HA 0.048 4.393 4.350 -0.010 0.000 0.256 96 T C 0.948 175.629 174.700 -0.031 0.000 1.131 96 T CA -0.041 62.038 62.100 -0.034 0.000 1.074 96 T CB -0.402 68.446 68.868 -0.033 0.000 0.944 96 T HN -0.137 nan 8.240 nan 0.000 0.516 97 K N 2.900 123.278 120.400 -0.037 0.000 2.414 97 K HA 0.171 4.486 4.320 -0.010 0.000 0.272 97 K C 0.123 176.708 176.600 -0.025 0.000 0.993 97 K CA 0.144 56.412 56.287 -0.032 0.000 0.964 97 K CB 0.336 32.811 32.500 -0.040 0.000 0.925 97 K HN 0.227 nan 8.250 nan 0.000 0.487 98 T N 3.250 117.792 114.554 -0.020 0.000 2.779 98 T HA 0.248 4.592 4.350 -0.010 0.000 0.296 98 T C 0.775 175.466 174.700 -0.015 0.000 0.938 98 T CA -0.258 61.834 62.100 -0.014 0.000 1.119 98 T CB 0.062 68.923 68.868 -0.011 0.000 0.891 98 T HN 0.271 nan 8.240 nan 0.000 0.526 99 I N 3.746 124.311 120.570 -0.009 0.000 2.325 99 I HA 0.263 4.427 4.170 -0.010 0.000 0.291 99 I C 0.593 176.711 176.117 0.001 0.000 1.019 99 I CA -0.441 60.854 61.300 -0.009 0.000 1.302 99 I CB 1.110 39.110 38.000 0.000 0.000 1.401 99 I HN 0.488 nan 8.210 nan 0.000 0.485 100 M N 7.808 127.404 119.600 -0.006 0.000 2.184 100 M HA 0.233 4.707 4.480 -0.010 0.000 0.351 100 M C 0.034 176.340 176.300 0.009 0.000 1.395 100 M CA -0.118 55.181 55.300 -0.001 0.000 1.117 100 M CB 0.202 32.798 32.600 -0.008 0.000 1.708 100 M HN 0.551 nan 8.290 nan 0.000 0.468 101 R N 4.853 125.363 120.500 0.017 0.000 2.428 101 R HA 0.572 4.907 4.340 -0.010 0.000 0.294 101 R C -0.981 175.330 176.300 0.019 0.000 1.000 101 R CA -0.950 55.167 56.100 0.027 0.000 0.960 101 R CB 0.792 31.115 30.300 0.037 0.000 1.076 101 R HN 0.491 nan 8.270 nan 0.000 0.475 102 M N 1.783 121.397 119.600 0.023 0.000 2.233 102 M HA 0.229 4.703 4.480 -0.010 0.000 0.350 102 M C 0.508 176.817 176.300 0.016 0.000 1.176 102 M CA -0.340 54.970 55.300 0.017 0.000 1.150 102 M CB 0.337 32.948 32.600 0.019 0.000 1.530 102 M HN 1.020 nan 8.290 nan 0.000 0.459 103 A N 2.277 125.104 122.820 0.011 0.000 2.251 103 A HA 0.133 4.447 4.320 -0.010 0.000 0.283 103 A C 0.914 178.507 177.584 0.014 0.000 1.415 103 A CA 0.880 52.924 52.037 0.011 0.000 0.742 103 A CB -2.335 16.671 19.000 0.011 0.000 1.151 103 A HN 2.301 nan 8.150 nan 0.000 0.354 104 G N -1.008 107.799 108.800 0.012 0.000 2.636 104 G HA2 0.364 4.319 3.960 -0.010 0.000 0.261 104 G HA3 0.364 4.319 3.960 -0.010 0.000 0.261 104 G C -0.434 174.476 174.900 0.017 0.000 1.018 104 G CA 0.991 46.099 45.100 0.012 0.000 1.308 104 G HN 2.902 nan 8.290 nan 0.000 0.514 105 E N 0.453 120.661 120.200 0.014 0.000 2.357 105 E HA 0.265 4.609 4.350 -0.010 0.000 0.275 105 E C -1.841 174.762 176.600 0.005 0.000 1.208 105 E CA -0.690 55.721 56.400 0.018 0.000 0.929 105 E CB 0.211 29.933 29.700 0.037 0.000 1.283 105 E HN 0.104 nan 8.360 nan 0.000 0.411 106 D N 3.506 123.902 120.400 -0.007 0.000 2.483 106 D HA 0.196 4.831 4.640 -0.010 0.000 0.281 106 D C -2.001 174.258 176.300 -0.070 0.000 1.174 106 D CA -1.371 52.606 54.000 -0.038 0.000 0.938 106 D CB 1.428 42.198 40.800 -0.050 0.000 1.002 106 D HN 0.206 nan 8.370 nan 0.000 0.501 107 P HA -0.240 nan 4.420 nan 0.000 0.218 107 P C 1.508 178.755 177.300 -0.088 0.000 1.150 107 P CA 1.144 64.214 63.100 -0.050 0.000 0.841 107 P CB 0.319 31.999 31.700 -0.033 0.000 0.784 108 A N -0.522 122.234 122.820 -0.107 0.000 1.978 108 A HA -0.275 4.039 4.320 -0.010 0.000 0.220 108 A C 2.175 179.645 177.584 -0.189 0.000 1.170 108 A CA 1.811 53.776 52.037 -0.119 0.000 0.636 108 A CB -1.240 17.700 19.000 -0.101 0.000 0.810 108 A HN 0.233 nan 8.150 nan 0.000 0.448 109 Q N -0.177 119.416 119.800 -0.345 0.000 2.224 109 Q HA 0.050 4.384 4.340 -0.010 0.000 0.203 109 Q C 1.610 177.361 176.000 -0.414 0.000 0.970 109 Q CA 1.024 56.458 55.803 -0.614 0.000 0.865 109 Q CB -0.399 27.430 28.738 -1.516 0.000 0.922 109 Q HN 0.667 nan 8.270 nan 0.000 0.445 110 L N 0.833 121.932 121.223 -0.206 0.000 2.633 110 L HA -0.116 4.219 4.340 -0.010 0.000 0.235 110 L C 1.218 178.105 176.870 0.028 0.000 1.163 110 L CA 0.109 54.971 54.840 0.037 0.000 0.859 110 L CB -0.279 41.814 42.059 0.057 0.000 0.973 110 L HN 0.261 nan 8.230 nan 0.000 0.451 111 N N -0.395 118.292 118.700 -0.021 0.000 2.207 111 N HA -0.100 4.634 4.740 -0.010 0.000 0.182 111 N C 0.659 176.177 175.510 0.013 0.000 1.020 111 N CA 0.595 53.640 53.050 -0.007 0.000 0.858 111 N CB -0.200 38.272 38.487 -0.025 0.000 0.991 111 N HN 0.165 nan 8.380 nan 0.000 0.427 112 D N 1.524 121.932 120.400 0.012 0.000 2.426 112 D HA -0.002 4.632 4.640 -0.010 0.000 0.261 112 D C -1.696 174.653 176.300 0.081 0.000 1.245 112 D CA -1.455 52.571 54.000 0.042 0.000 0.917 112 D CB 1.032 41.858 40.800 0.044 0.000 1.123 112 D HN 0.090 nan 8.370 nan 0.000 0.508 113 P HA -0.104 nan 4.420 nan 0.000 0.218 113 P C 1.250 178.566 177.300 0.025 0.000 1.148 113 P CA 1.025 64.142 63.100 0.028 0.000 0.822 113 P CB 0.212 31.917 31.700 0.008 0.000 0.784 114 T N -1.542 113.035 114.554 0.039 0.000 2.777 114 T HA -0.196 4.148 4.350 -0.010 0.000 0.266 114 T C 1.605 176.323 174.700 0.029 0.000 1.040 114 T CA 1.154 63.269 62.100 0.025 0.000 1.141 114 T CB -1.057 67.833 68.868 0.036 0.000 0.868 114 T HN 0.081 nan 8.240 nan 0.000 0.444 115 Y N 2.093 122.372 120.300 -0.034 0.000 2.181 115 Y HA -0.150 4.394 4.550 -0.010 0.000 0.288 115 Y C 2.448 178.318 175.900 -0.050 0.000 1.146 115 Y CA 1.368 59.445 58.100 -0.038 0.000 1.164 115 Y CB -0.094 38.348 38.460 -0.029 0.000 0.982 115 Y HN 0.049 nan 8.280 nan 0.000 0.515 116 R N -0.417 120.102 120.500 0.033 0.000 2.075 116 R HA -0.093 4.241 4.340 -0.010 0.000 0.232 116 R C 2.414 178.641 176.300 -0.122 0.000 1.126 116 R CA 1.432 57.507 56.100 -0.042 0.000 0.963 116 R CB -0.291 30.021 30.300 0.021 0.000 0.858 116 R HN 0.288 nan 8.270 nan 0.000 0.435 117 R N 0.042 120.481 120.500 -0.102 0.000 2.081 117 R HA -0.053 4.281 4.340 -0.010 0.000 0.235 117 R C 2.320 178.516 176.300 -0.174 0.000 1.131 117 R CA 1.384 57.411 56.100 -0.121 0.000 0.960 117 R CB -0.123 30.123 30.300 -0.091 0.000 0.856 117 R HN 0.136 nan 8.270 nan 0.000 0.436 118 M N 0.285 119.757 119.600 -0.213 0.000 2.108 118 M HA -0.164 4.310 4.480 -0.010 0.000 0.261 118 M C 2.033 178.121 176.300 -0.354 0.000 1.066 118 M CA 1.588 56.720 55.300 -0.280 0.000 1.107 118 M CB -0.790 31.624 32.600 -0.310 0.000 1.356 118 M HN 0.040 nan 8.290 nan 0.000 0.406 119 R N 0.523 120.779 120.500 -0.407 0.000 2.091 119 R HA -0.048 4.286 4.340 -0.010 0.000 0.238 119 R C 2.289 178.441 176.300 -0.246 0.000 1.136 119 R CA 1.234 57.124 56.100 -0.350 0.000 0.959 119 R CB -1.205 28.907 30.300 -0.315 0.000 0.856 119 R HN 0.442 nan 8.270 nan 0.000 0.437 120 L N 0.028 121.129 121.223 -0.204 0.000 2.093 120 L HA -0.098 4.236 4.340 -0.010 0.000 0.208 120 L C 2.463 179.225 176.870 -0.180 0.000 1.085 120 L CA 0.940 55.679 54.840 -0.167 0.000 0.755 120 L CB -0.393 41.583 42.059 -0.139 0.000 0.904 120 L HN 0.075 nan 8.230 nan 0.000 0.435 121 I N -0.085 120.366 120.570 -0.197 0.000 2.142 121 I HA -0.279 3.885 4.170 -0.010 0.000 0.240 121 I C 2.746 178.733 176.117 -0.216 0.000 1.078 121 I CA 1.987 63.175 61.300 -0.188 0.000 1.343 121 I CB -0.483 37.409 38.000 -0.181 0.000 1.046 121 I HN 0.402 nan 8.210 nan 0.000 0.405 122 T N -1.469 112.885 114.554 -0.333 0.000 2.821 122 T HA -0.056 4.288 4.350 -0.010 0.000 0.267 122 T C 2.019 176.598 174.700 -0.202 0.000 1.046 122 T CA 0.999 62.815 62.100 -0.473 0.000 1.139 122 T CB -1.160 67.121 68.868 -0.977 0.000 0.871 122 T HN 0.423 nan 8.240 nan 0.000 0.454 123 G N 1.828 110.515 108.800 -0.190 0.000 2.418 123 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.217 123 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.217 123 G C 1.765 176.582 174.900 -0.138 0.000 1.158 123 G CA 0.634 45.656 45.100 -0.131 0.000 0.771 123 G HN 0.492 nan 8.290 nan 0.000 0.545 124 N N 0.129 118.720 118.700 -0.182 0.000 2.270 124 N HA 0.011 4.745 4.740 -0.010 0.000 0.181 124 N C 2.352 177.769 175.510 -0.156 0.000 1.016 124 N CA 0.686 53.571 53.050 -0.276 0.000 0.870 124 N CB -0.205 38.117 38.487 -0.275 0.000 0.979 124 N HN 0.321 nan 8.380 nan 0.000 0.431 125 M N 0.661 120.230 119.600 -0.052 0.000 2.086 125 M HA -0.115 4.360 4.480 -0.010 0.000 0.261 125 M C 2.131 178.513 176.300 0.136 0.000 1.067 125 M CA 1.451 56.779 55.300 0.047 0.000 1.116 125 M CB -0.185 32.486 32.600 0.119 0.000 1.348 125 M HN 0.048 nan 8.290 nan 0.000 0.407 126 R N -0.462 120.148 120.500 0.183 0.000 2.096 126 R HA -0.158 4.176 4.340 -0.010 0.000 0.235 126 R C 2.306 178.643 176.300 0.061 0.000 1.127 126 R CA 1.428 57.626 56.100 0.162 0.000 0.968 126 R CB -0.436 29.869 30.300 0.009 0.000 0.861 126 R HN 0.387 nan 8.270 nan 0.000 0.440 127 R N 1.118 121.606 120.500 -0.019 0.000 2.092 127 R HA -0.137 4.197 4.340 -0.010 0.000 0.231 127 R C 1.987 178.301 176.300 0.023 0.000 1.119 127 R CA 1.448 57.525 56.100 -0.037 0.000 0.970 127 R CB 0.055 30.253 30.300 -0.169 0.000 0.864 127 R HN 0.280 nan 8.270 nan 0.000 0.440 128 Q N 0.064 119.877 119.800 0.022 0.000 2.079 128 Q HA -0.110 4.224 4.340 -0.010 0.000 0.200 128 Q C 2.062 178.078 176.000 0.026 0.000 0.974 128 Q CA 1.203 57.051 55.803 0.074 0.000 0.840 128 Q CB 0.063 28.851 28.738 0.084 0.000 0.898 128 Q HN 0.331 nan 8.270 nan 0.000 0.430 129 I N 1.210 121.762 120.570 -0.029 0.000 2.286 129 I HA -0.252 3.913 4.170 -0.010 0.000 0.248 129 I C 1.617 177.753 176.117 0.032 0.000 1.115 129 I CA 1.437 62.666 61.300 -0.118 0.000 1.392 129 I CB -1.285 36.615 38.000 -0.166 0.000 1.065 129 I HN 0.307 nan 8.210 nan 0.000 0.418 130 N N 0.848 119.593 118.700 0.075 0.000 2.104 130 N HA -0.154 4.580 4.740 -0.010 0.000 0.190 130 N C 1.920 177.505 175.510 0.124 0.000 1.024 130 N CA 1.315 54.428 53.050 0.106 0.000 0.853 130 N CB -0.057 38.484 38.487 0.090 0.000 1.008 130 N HN 0.354 nan 8.380 nan 0.000 0.424 131 A N 0.980 123.865 122.820 0.108 0.000 1.929 131 A HA -0.041 4.273 4.320 -0.010 0.000 0.216 131 A C 2.092 179.745 177.584 0.114 0.000 1.176 131 A CA 0.858 52.960 52.037 0.109 0.000 0.628 131 A CB -0.442 18.617 19.000 0.099 0.000 0.816 131 A HN 0.164 nan 8.150 nan 0.000 0.444 132 I N -0.426 120.219 120.570 0.126 0.000 2.252 132 I HA -0.240 3.924 4.170 -0.010 0.000 0.245 132 I C 2.385 178.622 176.117 0.200 0.000 1.102 132 I CA 1.401 62.804 61.300 0.172 0.000 1.385 132 I CB -0.169 37.984 38.000 0.256 0.000 1.064 132 I HN 0.228 nan 8.210 nan 0.000 0.414 133 K N 0.729 121.252 120.400 0.205 0.000 2.148 133 K HA -0.068 4.246 4.320 -0.010 0.000 0.204 133 K C 2.247 178.951 176.600 0.173 0.000 1.050 133 K CA 1.243 57.655 56.287 0.208 0.000 0.942 133 K CB -0.174 32.452 32.500 0.211 0.000 0.724 133 K HN 0.308 nan 8.250 nan 0.000 0.446 134 A N 1.662 124.602 122.820 0.201 0.000 1.873 134 A HA -0.195 4.120 4.320 -0.010 0.000 0.215 134 A C 2.106 179.841 177.584 0.252 0.000 1.186 134 A CA 1.588 53.800 52.037 0.293 0.000 0.616 134 A CB -0.400 18.782 19.000 0.304 0.000 0.823 134 A HN 0.170 nan 8.150 nan 0.000 0.442 135 R N -0.119 120.470 120.500 0.149 0.000 2.081 135 R HA -0.093 4.242 4.340 -0.010 0.000 0.235 135 R C 1.759 178.169 176.300 0.183 0.000 1.131 135 R CA 2.092 58.277 56.100 0.140 0.000 0.960 135 R CB -1.002 29.347 30.300 0.082 0.000 0.856 135 R HN 0.228 nan 8.270 nan 0.000 0.436 136 V N 0.872 120.853 119.914 0.110 0.000 2.343 136 V HA -0.209 3.905 4.120 -0.010 0.000 0.247 136 V C 2.289 178.361 176.094 -0.037 0.000 1.051 136 V CA 2.212 64.525 62.300 0.022 0.000 1.036 136 V CB -0.603 31.239 31.823 0.032 0.000 0.654 136 V HN 0.454 nan 8.190 nan 0.000 0.451 137 E N -0.659 119.533 120.200 -0.013 0.000 2.106 137 E HA -0.255 4.089 4.350 -0.010 0.000 0.192 137 E C 1.861 178.384 176.600 -0.129 0.000 0.984 137 E CA 1.552 57.851 56.400 -0.169 0.000 0.806 137 E CB -0.418 29.013 29.700 -0.448 0.000 0.750 137 E HN 0.642 nan 8.360 nan 0.000 0.458 138 W N 0.799 122.059 121.300 -0.066 0.000 2.335 138 W HA -0.159 4.495 4.660 -0.010 0.000 0.311 138 W C 1.685 178.144 176.519 -0.101 0.000 1.213 138 W CA 1.896 59.251 57.345 0.016 0.000 1.274 138 W CB -0.506 28.874 29.460 -0.134 0.000 1.148 138 W HN 0.125 nan 8.180 nan 0.000 0.498 139 L N 0.431 121.566 121.223 -0.147 0.000 2.046 139 L HA -0.217 4.117 4.340 -0.010 0.000 0.208 139 L C 2.733 179.358 176.870 -0.409 0.000 1.077 139 L CA 1.527 56.151 54.840 -0.359 0.000 0.747 139 L CB -1.413 40.541 42.059 -0.175 0.000 0.896 139 L HN 0.121 nan 8.230 nan 0.000 0.432 140 A N -0.331 122.233 122.820 -0.426 0.000 1.877 140 A HA -0.160 4.154 4.320 -0.010 0.000 0.216 140 A C 2.306 179.708 177.584 -0.304 0.000 1.186 140 A CA 1.943 53.648 52.037 -0.552 0.000 0.620 140 A CB -0.865 17.872 19.000 -0.437 0.000 0.822 140 A HN 0.195 nan 8.150 nan 0.000 0.443 141 V N 0.879 120.552 119.914 -0.401 0.000 2.358 141 V HA -0.244 3.870 4.120 -0.010 0.000 0.246 141 V C 2.270 178.126 176.094 -0.397 0.000 1.047 141 V CA 2.132 64.073 62.300 -0.597 0.000 1.035 141 V CB -1.107 30.320 31.823 -0.659 0.000 0.658 141 V HN 0.537 nan 8.190 nan 0.000 0.452 142 N N 0.812 119.265 118.700 -0.411 0.000 2.104 142 N HA -0.131 4.603 4.740 -0.010 0.000 0.190 142 N C 1.875 177.241 175.510 -0.240 0.000 1.024 142 N CA 1.714 54.538 53.050 -0.377 0.000 0.853 142 N CB -0.648 37.468 38.487 -0.619 0.000 1.008 142 N HN 0.489 nan 8.380 nan 0.000 0.424 143 A N 0.541 123.239 122.820 -0.204 0.000 1.877 143 A HA -0.093 4.221 4.320 -0.010 0.000 0.216 143 A C 2.475 179.986 177.584 -0.123 0.000 1.186 143 A CA 1.496 53.504 52.037 -0.047 0.000 0.620 143 A CB -0.904 18.081 19.000 -0.025 0.000 0.822 143 A HN 0.109 nan 8.150 nan 0.000 0.443 144 V N 0.483 120.244 119.914 -0.256 0.000 2.407 144 V HA -0.212 3.903 4.120 -0.010 0.000 0.248 144 V C 2.895 178.845 176.094 -0.240 0.000 1.055 144 V CA 2.437 64.440 62.300 -0.494 0.000 1.049 144 V CB -1.090 30.384 31.823 -0.582 0.000 0.662 144 V HN 0.866 nan 8.190 nan 0.000 0.455 145 T N -3.274 111.183 114.554 -0.162 0.000 3.051 145 T HA -0.043 4.301 4.350 -0.010 0.000 0.255 145 T C 1.454 176.116 174.700 -0.064 0.000 1.085 145 T CA 1.223 63.270 62.100 -0.090 0.000 1.109 145 T CB 0.063 68.877 68.868 -0.091 0.000 0.921 145 T HN 0.581 nan 8.240 nan 0.000 0.488 146 T N -3.417 111.095 114.554 -0.070 0.000 3.016 146 T HA 0.493 4.838 4.350 -0.010 0.000 0.271 146 T C 1.868 176.563 174.700 -0.009 0.000 0.968 146 T CA 0.686 62.759 62.100 -0.044 0.000 0.891 146 T CB -0.079 68.750 68.868 -0.066 0.000 1.149 146 T HN 0.838 nan 8.240 nan 0.000 0.524 147 G N 1.677 110.491 108.800 0.023 0.000 2.175 147 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.265 147 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.265 147 G C -0.120 174.872 174.900 0.152 0.000 0.979 147 G CA 0.705 45.882 45.100 0.130 0.000 0.663 147 G HN 0.751 nan 8.290 nan 0.000 0.533 148 K N -0.324 120.095 120.400 0.033 0.000 2.426 148 K HA 0.609 4.923 4.320 -0.010 0.000 0.251 148 K C -1.028 175.489 176.600 -0.139 0.000 0.941 148 K CA -1.042 55.206 56.287 -0.064 0.000 0.808 148 K CB 1.408 33.858 32.500 -0.084 0.000 1.265 148 K HN 0.062 nan 8.250 nan 0.000 0.432 149 N N 1.458 120.039 118.700 -0.198 0.000 2.258 149 N HA 0.448 5.182 4.740 -0.010 0.000 0.299 149 N C -1.115 174.232 175.510 -0.272 0.000 1.047 149 N CA -0.567 52.319 53.050 -0.273 0.000 0.814 149 N CB 1.588 39.941 38.487 -0.224 0.000 1.413 149 N HN 0.426 nan 8.380 nan 0.000 0.478 150 I N 2.550 122.983 120.570 -0.229 0.000 2.304 150 I HA 0.284 4.448 4.170 -0.010 0.000 0.291 150 I C -0.228 175.801 176.117 -0.145 0.000 1.018 150 I CA -0.497 60.707 61.300 -0.159 0.000 1.260 150 I CB 0.678 38.671 38.000 -0.011 0.000 1.390 150 I HN 0.202 nan 8.210 nan 0.000 0.475 151 I N 6.993 127.349 120.570 -0.357 0.000 2.336 151 I HA 0.389 4.553 4.170 -0.010 0.000 0.292 151 I C 0.115 176.140 176.117 -0.152 0.000 0.991 151 I CA -0.580 60.526 61.300 -0.323 0.000 1.227 151 I CB 0.978 38.569 38.000 -0.683 0.000 1.366 151 I HN 0.629 nan 8.210 nan 0.000 0.466 152 E N 4.049 124.242 120.200 -0.011 0.000 2.369 152 E HA 0.884 5.228 4.350 -0.010 0.000 0.270 152 E C -0.366 176.275 176.600 0.069 0.000 0.909 152 E CA -1.163 55.261 56.400 0.041 0.000 0.775 152 E CB 3.116 32.837 29.700 0.035 0.000 1.270 152 E HN 0.738 nan 8.360 nan 0.000 0.445 153 G N 0.588 109.439 108.800 0.085 0.000 2.322 153 G HA2 0.140 4.095 3.960 -0.010 0.000 0.295 153 G HA3 0.140 4.095 3.960 -0.010 0.000 0.295 153 G C -1.463 173.499 174.900 0.104 0.000 1.369 153 G CA -0.936 44.231 45.100 0.111 0.000 0.821 153 G HN 0.324 nan 8.290 nan 0.000 0.536 154 E N 0.323 120.604 120.200 0.135 0.000 2.415 154 E HA 0.380 4.724 4.350 -0.010 0.000 0.260 154 E C 1.280 177.892 176.600 0.021 0.000 1.016 154 E CA 1.093 57.538 56.400 0.075 0.000 0.924 154 E CB 0.765 30.521 29.700 0.093 0.000 0.961 154 E HN 1.986 nan 8.360 nan 0.000 0.459 155 G N 2.770 111.571 108.800 0.002 0.000 2.184 155 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.264 155 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.264 155 G C 0.415 175.316 174.900 0.001 0.000 0.975 155 G CA 0.644 45.732 45.100 -0.019 0.000 0.642 155 G HN 0.625 nan 8.290 nan 0.000 0.536 156 I N -3.310 117.281 120.570 0.035 0.000 2.957 156 I HA 0.862 5.027 4.170 -0.010 0.000 0.310 156 I C -0.229 175.926 176.117 0.064 0.000 1.063 156 I CA -1.441 59.889 61.300 0.051 0.000 1.033 156 I CB 1.772 39.830 38.000 0.097 0.000 1.230 156 I HN -0.033 nan 8.210 nan 0.000 0.447 157 E N 2.253 122.493 120.200 0.068 0.000 2.249 157 E HA 0.285 4.630 4.350 -0.010 0.000 0.280 157 E C -0.665 176.030 176.600 0.158 0.000 1.016 157 E CA -0.858 55.590 56.400 0.081 0.000 0.830 157 E CB 1.521 31.251 29.700 0.049 0.000 1.081 157 E HN 0.419 nan 8.360 nan 0.000 0.395 158 R N 2.955 123.527 120.500 0.120 0.000 2.494 158 R HA -0.069 4.265 4.340 -0.010 0.000 0.291 158 R C -0.988 175.414 176.300 0.170 0.000 0.953 158 R CA 0.837 57.003 56.100 0.110 0.000 1.098 158 R CB 0.014 30.348 30.300 0.057 0.000 0.911 158 R HN 0.458 nan 8.270 nan 0.000 0.407 159 Y N -0.382 119.909 120.300 -0.015 0.000 2.655 159 Y HA 0.439 4.984 4.550 -0.010 0.000 0.336 159 Y C -1.380 174.486 175.900 -0.056 0.000 1.154 159 Y CA -1.357 56.719 58.100 -0.040 0.000 1.055 159 Y CB 1.195 39.618 38.460 -0.062 0.000 1.295 159 Y HN 0.522 nan 8.280 nan 0.000 0.465 160 E N 2.011 122.172 120.200 -0.066 0.000 2.179 160 E HA 0.506 4.851 4.350 -0.010 0.000 0.275 160 E C -1.485 175.019 176.600 -0.161 0.000 0.945 160 E CA -0.824 55.470 56.400 -0.177 0.000 0.792 160 E CB 1.303 30.964 29.700 -0.065 0.000 1.125 160 E HN 0.719 nan 8.360 nan 0.000 0.397 161 I N 3.374 123.753 120.570 -0.319 0.000 2.359 161 I HA 0.194 4.359 4.170 -0.010 0.000 0.294 161 I C -0.436 175.425 176.117 -0.426 0.000 0.987 161 I CA -0.495 60.567 61.300 -0.397 0.000 1.225 161 I CB 1.411 39.066 38.000 -0.574 0.000 1.366 161 I HN 0.436 nan 8.210 nan 0.000 0.466 162 D N 5.264 125.431 120.400 -0.387 0.000 2.505 162 D HA 0.238 4.872 4.640 -0.010 0.000 0.250 162 D C -0.112 176.032 176.300 -0.261 0.000 1.164 162 D CA -0.490 53.366 54.000 -0.240 0.000 0.870 162 D CB 0.894 41.680 40.800 -0.023 0.000 1.160 162 D HN 0.348 nan 8.370 nan 0.000 0.549 163 W N 3.323 124.637 121.300 0.023 0.000 3.180 163 W HA 0.151 4.806 4.660 -0.008 0.000 0.254 163 W C 0.679 177.210 176.519 0.021 0.000 1.318 163 W CA -0.534 56.830 57.345 0.031 0.000 1.608 163 W CB 0.232 29.710 29.460 0.030 0.000 1.124 163 W HN 0.226 nan 8.180 nan 0.000 0.694 164 K N 0.623 121.113 120.400 0.152 0.000 3.585 164 K HA -0.234 4.080 4.320 -0.010 0.000 0.275 164 K C -0.341 176.311 176.600 0.087 0.000 1.026 164 K CA 0.482 56.807 56.287 0.064 0.000 0.800 164 K CB -1.991 30.519 32.500 0.016 0.000 1.401 164 K HN 0.367 nan 8.250 nan 0.000 0.453 165 I N 1.888 122.516 120.570 0.096 0.000 2.588 165 I HA 0.053 4.218 4.170 -0.010 0.000 0.283 165 I C -1.490 174.652 176.117 0.042 0.000 1.119 165 I CA -1.705 59.644 61.300 0.082 0.000 1.419 165 I CB 0.712 38.763 38.000 0.085 0.000 1.394 165 I HN 0.096 nan 8.210 nan 0.000 0.562 166 P HA 0.017 nan 4.420 nan 0.000 0.266 166 P C 0.093 177.400 177.300 0.012 0.000 1.195 166 P CA 0.052 63.162 63.100 0.017 0.000 0.768 166 P CB 0.487 32.197 31.700 0.017 0.000 0.838 167 E N 2.635 122.836 120.200 0.002 0.000 2.118 167 E HA -0.248 4.096 4.350 -0.010 0.000 0.195 167 E C 1.614 178.214 176.600 -0.000 0.000 0.992 167 E CA 1.241 57.639 56.400 -0.003 0.000 0.804 167 E CB -0.105 29.590 29.700 -0.008 0.000 0.741 167 E HN 0.589 nan 8.360 nan 0.000 0.458 168 K N 0.816 121.219 120.400 0.005 0.000 2.360 168 K HA -0.112 4.202 4.320 -0.010 0.000 0.201 168 K C 1.260 177.868 176.600 0.013 0.000 1.046 168 K CA 1.252 57.545 56.287 0.010 0.000 0.945 168 K CB -0.157 32.351 32.500 0.014 0.000 0.750 168 K HN 0.087 nan 8.250 nan 0.000 0.464 169 N N 0.486 119.194 118.700 0.014 0.000 2.463 169 N HA 0.075 4.809 4.740 -0.010 0.000 0.181 169 N C -0.141 175.372 175.510 0.005 0.000 1.078 169 N CA 0.375 53.437 53.050 0.020 0.000 0.902 169 N CB 0.230 38.739 38.487 0.036 0.000 0.970 169 N HN 0.212 nan 8.380 nan 0.000 0.451 170 I N 1.997 122.561 120.570 -0.010 0.000 2.354 170 I HA 0.345 4.510 4.170 -0.010 0.000 0.286 170 I C -0.642 175.443 176.117 -0.053 0.000 1.007 170 I CA -0.312 60.969 61.300 -0.032 0.000 1.167 170 I CB 1.364 39.349 38.000 -0.025 0.000 1.320 170 I HN -0.185 nan 8.210 nan 0.000 0.458 171 I N 5.933 126.444 120.570 -0.099 0.000 2.530 171 I HA 0.394 4.558 4.170 -0.010 0.000 0.297 171 I C -0.287 175.727 176.117 -0.172 0.000 1.011 171 I CA -0.616 60.604 61.300 -0.133 0.000 1.107 171 I CB 2.047 39.926 38.000 -0.200 0.000 1.285 171 I HN 0.509 nan 8.210 nan 0.000 0.436 172 E N 4.774 124.894 120.200 -0.133 0.000 2.199 172 E HA 0.251 4.595 4.350 -0.010 0.000 0.265 172 E C -0.187 176.333 176.600 -0.133 0.000 0.882 172 E CA -0.542 55.778 56.400 -0.134 0.000 0.759 172 E CB 2.261 31.913 29.700 -0.080 0.000 1.148 172 E HN 0.549 nan 8.360 nan 0.000 0.412 173 Q N 1.408 121.103 119.800 -0.174 0.000 2.181 173 Q HA -0.193 4.141 4.340 -0.010 0.000 0.205 173 Q C 1.846 177.811 176.000 -0.058 0.000 0.980 173 Q CA 1.469 57.193 55.803 -0.132 0.000 0.862 173 Q CB -0.079 28.546 28.738 -0.188 0.000 0.905 173 Q HN 0.623 nan 8.270 nan 0.000 0.429 174 A N 1.202 123.991 122.820 -0.052 0.000 2.125 174 A HA -0.163 4.151 4.320 -0.010 0.000 0.219 174 A C 1.114 178.689 177.584 -0.015 0.000 1.156 174 A CA 1.319 53.341 52.037 -0.025 0.000 0.671 174 A CB -0.080 18.906 19.000 -0.023 0.000 0.794 174 A HN 0.215 nan 8.150 nan 0.000 0.459 175 D N -0.947 119.442 120.400 -0.019 0.000 2.340 175 D HA 0.257 4.891 4.640 -0.010 0.000 0.220 175 D C 1.083 177.387 176.300 0.007 0.000 1.039 175 D CA 1.086 55.082 54.000 -0.006 0.000 0.866 175 D CB 0.450 41.245 40.800 -0.009 0.000 0.913 175 D HN 0.466 nan 8.370 nan 0.000 0.523 176 G N -0.150 108.657 108.800 0.011 0.000 3.111 176 G HA2 0.168 4.122 3.960 -0.010 0.000 0.158 176 G HA3 0.168 4.122 3.960 -0.010 0.000 0.158 176 G C -0.985 173.936 174.900 0.036 0.000 1.161 176 G CA -0.629 44.490 45.100 0.032 0.000 1.025 176 G HN -0.013 nan 8.290 nan 0.000 0.619 177 K N 1.669 122.103 120.400 0.057 0.000 2.316 177 K HA 0.329 4.644 4.320 -0.010 0.000 0.289 177 K C -0.365 176.268 176.600 0.054 0.000 1.070 177 K CA -0.133 56.195 56.287 0.068 0.000 0.928 177 K CB 0.285 32.850 32.500 0.109 0.000 1.039 177 K HN 0.219 nan 8.250 nan 0.000 0.480 178 K N 3.892 124.327 120.400 0.058 0.000 2.234 178 K HA 0.050 4.365 4.320 -0.010 0.000 0.282 178 K C 0.397 177.126 176.600 0.216 0.000 1.039 178 K CA -0.635 55.697 56.287 0.075 0.000 0.928 178 K CB 0.729 33.265 32.500 0.059 0.000 1.039 178 K HN 0.624 nan 8.250 nan 0.000 0.470 179 W N 1.494 122.856 121.300 0.102 0.000 2.374 179 W HA -0.165 4.489 4.660 -0.009 0.000 0.288 179 W C 2.282 178.870 176.519 0.114 0.000 1.218 179 W CA 1.253 58.718 57.345 0.199 0.000 1.245 179 W CB -1.039 28.600 29.460 0.298 0.000 1.126 179 W HN 0.676 nan 8.180 nan 0.000 0.545 180 S N -0.267 115.591 115.700 0.262 0.000 2.419 180 S HA -0.194 4.270 4.470 -0.010 0.000 0.233 180 S C 1.305 175.939 174.600 0.057 0.000 1.016 180 S CA 1.401 59.663 58.200 0.103 0.000 0.974 180 S CB -0.502 62.740 63.200 0.071 0.000 0.786 180 S HN 0.415 nan 8.310 nan 0.000 0.492 181 E N 0.492 120.743 120.200 0.084 0.000 2.474 181 E HA 0.154 4.498 4.350 -0.010 0.000 0.195 181 E C 0.006 176.631 176.600 0.040 0.000 1.039 181 E CA -0.154 56.275 56.400 0.048 0.000 0.881 181 E CB 0.237 29.964 29.700 0.045 0.000 0.970 181 E HN 0.513 nan 8.360 nan 0.000 0.486 182 Q N 0.859 120.699 119.800 0.066 0.000 2.221 182 Q HA 0.116 4.450 4.340 -0.010 0.000 0.242 182 Q C -0.283 175.762 176.000 0.075 0.000 0.940 182 Q CA -0.269 55.558 55.803 0.041 0.000 0.896 182 Q CB 0.763 29.477 28.738 -0.039 0.000 1.226 182 Q HN -0.035 nan 8.270 nan 0.000 0.463 183 D N 1.444 121.911 120.400 0.112 0.000 2.336 183 D HA 0.018 4.652 4.640 -0.010 0.000 0.249 183 D C 0.376 176.768 176.300 0.153 0.000 1.213 183 D CA -0.156 53.901 54.000 0.095 0.000 0.870 183 D CB 0.680 41.538 40.800 0.097 0.000 1.076 183 D HN 0.108 nan 8.370 nan 0.000 0.483 184 K N 2.878 123.277 120.400 -0.002 0.000 2.283 184 K HA -0.075 4.239 4.320 -0.010 0.000 0.202 184 K C 1.261 177.876 176.600 0.025 0.000 1.048 184 K CA 0.716 56.942 56.287 -0.100 0.000 0.948 184 K CB 0.276 32.590 32.500 -0.310 0.000 0.742 184 K HN 0.545 nan 8.250 nan 0.000 0.458 185 E N -0.192 120.020 120.200 0.020 0.000 2.230 185 E HA -0.046 4.298 4.350 -0.010 0.000 0.192 185 E C 1.608 178.213 176.600 0.007 0.000 0.987 185 E CA 1.346 57.751 56.400 0.008 0.000 0.841 185 E CB 0.222 29.923 29.700 0.001 0.000 0.783 185 E HN 0.497 nan 8.360 nan 0.000 0.481 186 T N -3.211 111.377 114.554 0.057 0.000 2.958 186 T HA 0.039 4.383 4.350 -0.010 0.000 0.256 186 T C 0.779 175.507 174.700 0.047 0.000 0.983 186 T CA -0.333 61.792 62.100 0.042 0.000 0.924 186 T CB -0.027 68.902 68.868 0.101 0.000 1.136 186 T HN 0.057 nan 8.240 nan 0.000 0.506 187 H N 0.426 119.511 119.070 0.026 0.000 2.683 187 H HA 0.218 4.769 4.556 -0.009 0.000 0.339 187 H C -1.123 174.077 175.328 -0.213 0.000 1.081 187 H CA -0.105 55.955 56.048 0.021 0.000 1.432 187 H CB 0.439 30.258 29.762 0.095 0.000 1.462 187 H HN 0.294 nan 8.280 nan 0.000 0.557 188 Y N 6.772 126.735 120.300 -0.562 0.000 2.594 188 Y HA 0.150 4.693 4.550 -0.011 0.000 0.342 188 Y C -1.361 174.178 175.900 -0.602 0.000 1.010 188 Y CA -2.108 55.760 58.100 -0.387 0.000 1.270 188 Y CB 0.975 39.428 38.460 -0.012 0.000 1.125 188 Y HN 0.624 nan 8.280 nan 0.000 0.513 189 P HA -0.182 nan 4.420 nan 0.000 0.223 189 P C 1.675 178.910 177.300 -0.109 0.000 1.151 189 P CA 1.129 63.960 63.100 -0.448 0.000 0.787 189 P CB 0.523 31.605 31.700 -1.030 0.000 0.788 190 I N -1.288 119.182 120.570 -0.168 0.000 2.315 190 I HA -0.287 3.878 4.170 -0.010 0.000 0.251 190 I C 1.932 177.871 176.117 -0.296 0.000 1.125 190 I CA 1.602 62.770 61.300 -0.219 0.000 1.392 190 I CB -0.213 37.583 38.000 -0.341 0.000 1.065 190 I HN -0.140 nan 8.210 nan 0.000 0.424 191 Y N 0.671 120.940 120.300 -0.052 0.000 2.395 191 Y HA -0.161 4.385 4.550 -0.008 0.000 0.293 191 Y C 2.285 178.108 175.900 -0.128 0.000 1.123 191 Y CA 0.819 58.870 58.100 -0.081 0.000 1.227 191 Y CB -0.529 37.877 38.460 -0.091 0.000 1.012 191 Y HN 0.253 nan 8.280 nan 0.000 0.552 192 D N 0.106 120.501 120.400 -0.008 0.000 2.123 192 D HA -0.132 4.502 4.640 -0.010 0.000 0.200 192 D C 2.213 178.052 176.300 -0.768 0.000 0.976 192 D CA 1.249 55.059 54.000 -0.317 0.000 0.831 192 D CB -0.309 40.481 40.800 -0.017 0.000 0.974 192 D HN 0.325 nan 8.370 nan 0.000 0.469 193 I N 1.438 121.850 120.570 -0.263 0.000 2.226 193 I HA -0.218 3.946 4.170 -0.010 0.000 0.245 193 I C 2.452 178.506 176.117 -0.104 0.000 1.100 193 I CA 1.013 62.263 61.300 -0.083 0.000 1.374 193 I CB -0.113 37.964 38.000 0.128 0.000 1.057 193 I HN -0.102 nan 8.210 nan 0.000 0.413 194 E N 0.722 120.863 120.200 -0.099 0.000 2.058 194 E HA -0.213 4.131 4.350 -0.010 0.000 0.194 194 E C 2.372 178.939 176.600 -0.054 0.000 0.997 194 E CA 1.284 57.658 56.400 -0.043 0.000 0.801 194 E CB -0.358 29.340 29.700 -0.004 0.000 0.746 194 E HN 0.487 nan 8.360 nan 0.000 0.450 195 L N 0.217 121.358 121.223 -0.138 0.000 2.012 195 L HA -0.246 4.088 4.340 -0.010 0.000 0.210 195 L C 2.584 179.428 176.870 -0.044 0.000 1.073 195 L CA 1.379 56.146 54.840 -0.123 0.000 0.748 195 L CB -0.538 41.413 42.059 -0.181 0.000 0.891 195 L HN 0.166 nan 8.230 nan 0.000 0.431 196 Y N -0.543 119.773 120.300 0.026 0.000 2.181 196 Y HA -0.161 4.383 4.550 -0.010 0.000 0.288 196 Y C 2.588 178.493 175.900 0.009 0.000 1.146 196 Y CA 0.567 58.670 58.100 0.005 0.000 1.164 196 Y CB -1.359 37.094 38.460 -0.011 0.000 0.982 196 Y HN 0.124 nan 8.280 nan 0.000 0.515 197 A N 0.190 123.096 122.820 0.143 0.000 2.019 197 A HA -0.170 4.144 4.320 -0.010 0.000 0.219 197 A C 1.857 179.470 177.584 0.048 0.000 1.164 197 A CA 1.681 53.767 52.037 0.082 0.000 0.644 197 A CB -0.705 18.330 19.000 0.059 0.000 0.805 197 A HN 0.340 nan 8.150 nan 0.000 0.449 198 D N 0.022 120.448 120.400 0.044 0.000 2.158 198 D HA -0.171 4.463 4.640 -0.010 0.000 0.197 198 D C 1.927 178.244 176.300 0.029 0.000 0.995 198 D CA 1.345 55.363 54.000 0.030 0.000 0.846 198 D CB -0.234 40.583 40.800 0.029 0.000 0.941 198 D HN 0.405 nan 8.370 nan 0.000 0.456 199 Q N 0.048 119.875 119.800 0.045 0.000 2.291 199 Q HA 0.009 4.343 4.340 -0.010 0.000 0.206 199 Q C 2.082 178.090 176.000 0.014 0.000 0.976 199 Q CA 0.830 56.654 55.803 0.035 0.000 0.875 199 Q CB -0.408 28.360 28.738 0.049 0.000 0.927 199 Q HN 0.305 nan 8.270 nan 0.000 0.450 200 A N 0.167 122.989 122.820 0.003 0.000 2.067 200 A HA 0.133 4.447 4.320 -0.010 0.000 0.219 200 A C 1.805 179.364 177.584 -0.041 0.000 1.158 200 A CA 1.448 53.464 52.037 -0.035 0.000 0.661 200 A CB -0.544 18.421 19.000 -0.058 0.000 0.801 200 A HN 0.461 nan 8.150 nan 0.000 0.452 201 G N -2.117 106.670 108.800 -0.021 0.000 2.189 201 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.267 201 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.267 201 G C 0.543 175.427 174.900 -0.028 0.000 0.975 201 G CA 0.967 46.054 45.100 -0.021 0.000 0.644 201 G HN 2.056 nan 8.290 nan 0.000 0.537 202 C N -2.599 116.679 119.300 -0.037 0.000 3.318 202 C HA 0.854 5.309 4.460 -0.010 0.000 0.322 202 C C -2.530 172.439 174.990 -0.036 0.000 1.398 202 C CA -1.551 57.443 59.018 -0.041 0.000 1.339 202 C CB 1.158 28.860 27.740 -0.064 0.000 1.668 202 C HN 0.241 nan 8.230 nan 0.000 0.462 203 P HA 0.454 nan 4.420 nan 0.000 0.271 203 P C -0.445 176.843 177.300 -0.020 0.000 1.216 203 P CA 0.438 63.530 63.100 -0.013 0.000 0.776 203 P CB 0.493 32.191 31.700 -0.003 0.000 0.881 204 A N 2.762 125.582 122.820 -0.000 0.000 2.290 204 A HA 0.385 4.700 4.320 -0.010 0.000 0.310 204 A C 0.759 178.367 177.584 0.041 0.000 1.202 204 A CA -0.446 51.597 52.037 0.009 0.000 0.837 204 A CB 0.094 19.108 19.000 0.024 0.000 1.139 204 A HN 0.661 nan 8.150 nan 0.000 0.509 205 N N 1.463 120.195 118.700 0.054 0.000 2.171 205 N HA 0.117 4.851 4.740 -0.010 0.000 0.212 205 N C -0.747 174.823 175.510 0.101 0.000 1.184 205 N CA 0.136 53.238 53.050 0.086 0.000 0.888 205 N CB 0.843 39.379 38.487 0.081 0.000 1.038 205 N HN 0.443 nan 8.380 nan 0.000 0.517 206 V N 0.864 120.831 119.914 0.089 0.000 2.733 206 V HA 0.552 4.666 4.120 -0.010 0.000 0.306 206 V C -1.627 174.511 176.094 0.073 0.000 1.084 206 V CA -0.858 61.486 62.300 0.073 0.000 0.905 206 V CB 2.241 34.110 31.823 0.076 0.000 1.010 206 V HN 0.246 nan 8.190 nan 0.000 0.424 207 M N 7.479 127.100 119.600 0.034 0.000 2.085 207 M HA 0.624 5.098 4.480 -0.010 0.000 0.309 207 M C -1.632 174.677 176.300 0.014 0.000 0.947 207 M CA -0.423 54.908 55.300 0.052 0.000 0.918 207 M CB 1.086 33.731 32.600 0.076 0.000 1.504 207 M HN 0.616 nan 8.290 nan 0.000 0.420 208 I N 5.818 126.414 120.570 0.043 0.000 2.321 208 I HA 0.414 4.578 4.170 -0.010 0.000 0.291 208 I C -0.597 175.599 176.117 0.132 0.000 0.998 208 I CA -0.139 61.186 61.300 0.042 0.000 1.227 208 I CB 1.452 39.425 38.000 -0.046 0.000 1.368 208 I HN 0.711 nan 8.210 nan 0.000 0.466 209 M N 4.377 124.058 119.600 0.134 0.000 2.395 209 M HA 0.477 4.951 4.480 -0.010 0.000 0.307 209 M C 0.352 176.760 176.300 0.181 0.000 1.091 209 M CA -0.544 54.849 55.300 0.155 0.000 0.919 209 M CB 2.199 34.888 32.600 0.149 0.000 1.662 209 M HN 0.682 nan 8.290 nan 0.000 0.440 210 G N 0.627 109.521 108.800 0.157 0.000 2.667 210 G HA2 0.397 4.351 3.960 -0.010 0.000 0.250 210 G HA3 0.397 4.351 3.960 -0.010 0.000 0.250 210 G C 0.793 175.748 174.900 0.091 0.000 1.212 210 G CA 0.072 45.225 45.100 0.088 0.000 0.874 210 G HN 0.915 nan 8.290 nan 0.000 0.561 211 A N -0.428 122.406 122.820 0.022 0.000 1.933 211 A HA -0.037 4.277 4.320 -0.010 0.000 0.218 211 A C 2.145 179.794 177.584 0.109 0.000 1.175 211 A CA 2.209 54.299 52.037 0.088 0.000 0.628 211 A CB -0.395 18.621 19.000 0.027 0.000 0.814 211 A HN 0.672 nan 8.150 nan 0.000 0.444 212 E N 0.073 120.300 120.200 0.044 0.000 2.072 212 E HA -0.086 4.259 4.350 -0.010 0.000 0.190 212 E C 1.789 178.444 176.600 0.091 0.000 0.982 212 E CA 1.451 57.878 56.400 0.045 0.000 0.803 212 E CB -0.474 29.234 29.700 0.014 0.000 0.755 212 E HN 0.236 nan 8.360 nan 0.000 0.453 213 V N 0.903 120.896 119.914 0.131 0.000 2.287 213 V HA -0.244 3.871 4.120 -0.010 0.000 0.248 213 V C 2.200 178.423 176.094 0.216 0.000 1.053 213 V CA 2.123 64.550 62.300 0.213 0.000 1.027 213 V CB -0.943 31.007 31.823 0.212 0.000 0.646 213 V HN 0.526 nan 8.190 nan 0.000 0.447 214 W N 1.325 122.619 121.300 -0.009 0.000 2.355 214 W HA -0.222 4.431 4.660 -0.012 0.000 0.309 214 W C 2.725 179.180 176.519 -0.106 0.000 1.206 214 W CA 1.955 59.247 57.345 -0.088 0.000 1.284 214 W CB -0.232 29.188 29.460 -0.067 0.000 1.145 214 W HN 0.160 nan 8.180 nan 0.000 0.502 215 R N 0.027 120.432 120.500 -0.158 0.000 2.094 215 R HA -0.195 4.139 4.340 -0.010 0.000 0.239 215 R C 2.173 178.286 176.300 -0.311 0.000 1.137 215 R CA 2.870 58.810 56.100 -0.267 0.000 0.943 215 R CB -0.794 29.454 30.300 -0.086 0.000 0.850 215 R HN 0.073 nan 8.270 nan 0.000 0.433 216 T N 1.765 116.212 114.554 -0.178 0.000 2.701 216 T HA -0.142 4.203 4.350 -0.010 0.000 0.263 216 T C 1.709 176.214 174.700 -0.325 0.000 1.040 216 T CA 1.152 63.145 62.100 -0.178 0.000 1.147 216 T CB -0.330 68.591 68.868 0.089 0.000 0.865 216 T HN 0.154 nan 8.240 nan 0.000 0.426 217 L N 1.448 122.467 121.223 -0.340 0.000 2.043 217 L HA -0.054 4.280 4.340 -0.010 0.000 0.212 217 L C 2.466 178.910 176.870 -0.710 0.000 1.075 217 L CA 1.784 56.260 54.840 -0.606 0.000 0.752 217 L CB -0.595 41.050 42.059 -0.690 0.000 0.891 217 L HN 0.081 nan 8.230 nan 0.000 0.432 218 R N -0.803 119.191 120.500 -0.844 0.000 2.120 218 R HA -0.140 4.194 4.340 -0.010 0.000 0.234 218 R C 2.366 178.498 176.300 -0.281 0.000 1.123 218 R CA 1.360 57.088 56.100 -0.619 0.000 0.975 218 R CB -0.237 29.494 30.300 -0.949 0.000 0.866 218 R HN 0.696 nan 8.270 nan 0.000 0.446 219 S N -0.632 114.847 115.700 -0.368 0.000 2.515 219 S HA -0.045 4.419 4.470 -0.010 0.000 0.231 219 S C 0.334 174.715 174.600 -0.365 0.000 0.987 219 S CA 0.164 58.151 58.200 -0.356 0.000 0.936 219 S CB -0.141 62.797 63.200 -0.438 0.000 0.766 219 S HN 0.087 nan 8.310 nan 0.000 0.528 220 F N 2.849 122.685 119.950 -0.191 0.000 2.438 220 F HA 0.426 4.947 4.527 -0.011 0.000 0.360 220 F C 1.456 177.209 175.800 -0.078 0.000 1.118 220 F CA -0.982 56.928 58.000 -0.149 0.000 1.164 220 F CB 0.819 39.695 39.000 -0.206 0.000 1.131 220 F HN 0.019 nan 8.300 nan 0.000 0.527 221 K N 2.152 122.588 120.400 0.060 0.000 2.127 221 K HA -0.232 4.082 4.320 -0.010 0.000 0.208 221 K C 1.702 178.285 176.600 -0.028 0.000 1.047 221 K CA 1.492 57.781 56.287 0.003 0.000 0.927 221 K CB 0.204 32.688 32.500 -0.028 0.000 0.716 221 K HN 0.411 nan 8.250 nan 0.000 0.450 222 K N -0.182 120.171 120.400 -0.078 0.000 2.296 222 K HA -0.101 4.214 4.320 -0.010 0.000 0.200 222 K C 1.802 178.357 176.600 -0.075 0.000 1.048 222 K CA 0.691 56.848 56.287 -0.217 0.000 0.966 222 K CB -0.348 31.746 32.500 -0.677 0.000 0.754 222 K HN 0.221 nan 8.250 nan 0.000 0.466 223 F N 2.535 122.419 119.950 -0.109 0.000 2.113 223 F HA -0.107 4.416 4.527 -0.007 0.000 0.297 223 F C 2.077 177.888 175.800 0.019 0.000 1.103 223 F CA 1.261 59.217 58.000 -0.073 0.000 1.248 223 F CB -0.054 38.874 39.000 -0.119 0.000 0.999 223 F HN -0.148 nan 8.300 nan 0.000 0.475 224 R N 0.491 120.860 120.500 -0.217 0.000 2.105 224 R HA -0.178 4.156 4.340 -0.010 0.000 0.239 224 R C 2.064 178.267 176.300 -0.162 0.000 1.135 224 R CA 1.943 57.918 56.100 -0.208 0.000 0.967 224 R CB -0.659 29.627 30.300 -0.024 0.000 0.861 224 R HN 0.452 nan 8.270 nan 0.000 0.442 225 E N 0.377 120.508 120.200 -0.116 0.000 2.204 225 E HA -0.123 4.221 4.350 -0.010 0.000 0.194 225 E C 1.701 178.255 176.600 -0.076 0.000 0.989 225 E CA 0.820 57.177 56.400 -0.072 0.000 0.824 225 E CB 0.105 29.783 29.700 -0.037 0.000 0.756 225 E HN 0.349 nan 8.360 nan 0.000 0.477 226 L N -0.283 120.871 121.223 -0.116 0.000 2.556 226 L HA 0.085 4.420 4.340 -0.010 0.000 0.226 226 L C 0.609 177.425 176.870 -0.090 0.000 1.089 226 L CA -0.430 54.365 54.840 -0.075 0.000 0.864 226 L CB 0.144 42.185 42.059 -0.030 0.000 1.067 226 L HN 0.150 nan 8.230 nan 0.000 0.477 227 Y N 2.769 122.798 120.300 -0.452 0.000 2.729 227 Y HA -0.069 4.481 4.550 -0.000 0.000 0.331 227 Y C -0.022 175.788 175.900 -0.150 0.000 1.208 227 Y CA -0.574 57.248 58.100 -0.465 0.000 1.521 227 Y CB -0.115 37.811 38.460 -0.890 0.000 1.233 227 Y HN -0.036 nan 8.280 nan 0.000 0.539 228 D N 7.008 127.395 120.400 -0.022 0.000 2.477 228 D HA 0.049 4.683 4.640 -0.010 0.000 0.239 228 D C 0.791 177.006 176.300 -0.141 0.000 1.102 228 D CA -0.356 53.588 54.000 -0.094 0.000 0.901 228 D CB 0.495 41.339 40.800 0.074 0.000 1.026 228 D HN 0.726 nan 8.370 nan 0.000 0.515 229 L N 3.299 124.240 121.223 -0.470 0.000 2.187 229 L HA -0.055 4.279 4.340 -0.010 0.000 0.213 229 L C 0.933 177.807 176.870 0.007 0.000 1.100 229 L CA 1.026 55.684 54.840 -0.303 0.000 0.765 229 L CB -0.516 41.334 42.059 -0.347 0.000 0.904 229 L HN 0.313 nan 8.230 nan 0.000 0.437 230 S N 0.406 116.124 115.700 0.030 0.000 2.552 230 S HA 0.392 4.856 4.470 -0.010 0.000 0.289 230 S C 0.012 174.755 174.600 0.238 0.000 1.304 230 S CA -0.394 57.862 58.200 0.094 0.000 1.063 230 S CB 0.185 63.412 63.200 0.044 0.000 0.848 230 S HN 0.541 nan 8.310 nan 0.000 0.499 231 R N 1.754 122.377 120.500 0.204 0.000 2.728 231 R HA 0.723 5.057 4.340 -0.010 0.000 0.274 231 R C -0.429 175.926 176.300 0.092 0.000 1.032 231 R CA -0.528 55.733 56.100 0.269 0.000 0.866 231 R CB 0.514 31.069 30.300 0.425 0.000 1.263 231 R HN 0.916 nan 8.270 nan 0.000 0.475 232 G N -0.246 108.575 108.800 0.034 0.000 3.967 232 G HA2 0.397 4.351 3.960 -0.010 0.000 0.275 232 G HA3 0.397 4.351 3.960 -0.010 0.000 0.275 232 G C -0.574 174.292 174.900 -0.058 0.000 3.717 232 G CA -0.300 44.784 45.100 -0.026 0.000 0.565 232 G HN 0.792 nan 8.290 nan 0.000 0.255 233 S N -0.391 115.241 115.700 -0.114 0.000 3.364 233 S HA -0.247 4.217 4.470 -0.010 0.000 0.361 233 S C 1.402 175.958 174.600 -0.072 0.000 1.107 233 S CA 1.694 59.825 58.200 -0.115 0.000 1.029 233 S CB -0.541 62.609 63.200 -0.083 0.000 0.912 233 S HN 0.831 nan 8.310 nan 0.000 0.513 234 E N 0.997 121.170 120.200 -0.046 0.000 2.481 234 E HA 0.088 4.432 4.350 -0.010 0.000 0.195 234 E C 0.626 177.226 176.600 0.000 0.000 1.047 234 E CA 0.686 57.070 56.400 -0.028 0.000 0.867 234 E CB 0.365 30.035 29.700 -0.050 0.000 0.858 234 E HN 0.737 nan 8.360 nan 0.000 0.513 235 S N -2.279 113.436 115.700 0.026 0.000 2.588 235 S HA 0.654 5.118 4.470 -0.010 0.000 0.275 235 S C 0.868 175.465 174.600 -0.005 0.000 1.130 235 S CA -0.471 57.763 58.200 0.057 0.000 0.855 235 S CB 1.413 64.741 63.200 0.213 0.000 1.116 235 S HN -0.013 nan 8.310 nan 0.000 0.472 236 A N 1.689 124.507 122.820 -0.003 0.000 1.917 236 A HA 0.131 4.445 4.320 -0.010 0.000 0.219 236 A C 2.335 179.884 177.584 -0.058 0.000 1.182 236 A CA 2.241 54.257 52.037 -0.036 0.000 0.633 236 A CB -1.676 17.303 19.000 -0.036 0.000 0.819 236 A HN 1.570 nan 8.150 nan 0.000 0.448 237 A N -0.551 122.259 122.820 -0.017 0.000 1.883 237 A HA -0.235 4.079 4.320 -0.010 0.000 0.217 237 A C 2.063 179.624 177.584 -0.039 0.000 1.186 237 A CA 1.969 54.006 52.037 0.000 0.000 0.624 237 A CB -0.582 18.489 19.000 0.119 0.000 0.822 237 A HN 0.675 nan 8.150 nan 0.000 0.444 238 E N -0.898 119.187 120.200 -0.193 0.000 2.047 238 E HA -0.156 4.188 4.350 -0.010 0.000 0.191 238 E C 1.896 178.289 176.600 -0.345 0.000 0.987 238 E CA 0.952 56.975 56.400 -0.629 0.000 0.799 238 E CB -0.162 29.076 29.700 -0.771 0.000 0.752 238 E HN 0.380 nan 8.360 nan 0.000 0.449 239 L N 0.941 122.041 121.223 -0.205 0.000 2.013 239 L HA -0.213 4.122 4.340 -0.010 0.000 0.212 239 L C 2.374 179.166 176.870 -0.129 0.000 1.073 239 L CA 2.077 56.833 54.840 -0.142 0.000 0.753 239 L CB -0.875 41.130 42.059 -0.090 0.000 0.890 239 L HN 0.191 nan 8.230 nan 0.000 0.432 240 A N -2.037 120.714 122.820 -0.116 0.000 2.024 240 A HA -0.242 4.073 4.320 -0.010 0.000 0.220 240 A C 2.328 179.852 177.584 -0.101 0.000 1.164 240 A CA 1.889 53.864 52.037 -0.105 0.000 0.643 240 A CB -1.158 17.769 19.000 -0.122 0.000 0.806 240 A HN 0.588 nan 8.150 nan 0.000 0.451 241 C N -1.004 118.241 119.300 -0.091 0.000 2.533 241 C HA 0.096 4.550 4.460 -0.010 0.000 0.272 241 C C 2.439 177.374 174.990 -0.091 0.000 1.371 241 C CA 0.432 59.422 59.018 -0.048 0.000 1.758 241 C CB -0.821 26.942 27.740 0.038 0.000 1.972 241 C HN 0.591 nan 8.230 nan 0.000 0.522 242 K N 1.433 121.747 120.400 -0.142 0.000 2.152 242 K HA -0.094 4.220 4.320 -0.010 0.000 0.206 242 K C 1.031 177.509 176.600 -0.204 0.000 1.048 242 K CA 1.013 57.209 56.287 -0.150 0.000 0.933 242 K CB -0.146 32.265 32.500 -0.148 0.000 0.721 242 K HN 0.556 nan 8.250 nan 0.000 0.447 243 N N 0.421 118.923 118.700 -0.331 0.000 2.270 243 N HA 0.058 4.792 4.740 -0.010 0.000 0.198 243 N C 0.428 175.764 175.510 -0.291 0.000 1.117 243 N CA 0.418 53.161 53.050 -0.512 0.000 0.845 243 N CB 0.659 38.339 38.487 -1.344 0.000 0.980 243 N HN 0.143 nan 8.380 nan 0.000 0.486 244 L N -0.489 120.650 121.223 -0.140 0.000 3.202 244 L HA 0.348 4.682 4.340 -0.010 0.000 0.278 244 L C 1.717 178.592 176.870 0.009 0.000 1.268 244 L CA -0.220 54.604 54.840 -0.027 0.000 1.034 244 L CB 0.627 42.701 42.059 0.026 0.000 1.407 244 L HN -0.029 nan 8.230 nan 0.000 0.581 245 G N 0.027 108.819 108.800 -0.013 0.000 2.535 245 G HA2 -0.245 3.710 3.960 -0.010 0.000 0.218 245 G HA3 -0.245 3.710 3.960 -0.010 0.000 0.218 245 G C 1.245 176.159 174.900 0.022 0.000 1.122 245 G CA 0.529 45.634 45.100 0.008 0.000 0.769 245 G HN 0.494 nan 8.290 nan 0.000 0.549 246 E N -0.062 120.154 120.200 0.026 0.000 2.208 246 E HA -0.049 4.295 4.350 -0.010 0.000 0.193 246 E C 2.197 178.821 176.600 0.039 0.000 0.988 246 E CA 1.397 57.818 56.400 0.034 0.000 0.828 246 E CB 0.105 29.829 29.700 0.039 0.000 0.763 246 E HN 0.393 nan 8.360 nan 0.000 0.478 247 V N -3.032 116.910 119.914 0.046 0.000 3.451 247 V HA 0.375 4.489 4.120 -0.010 0.000 0.288 247 V C 0.181 176.296 176.094 0.035 0.000 1.502 247 V CA -0.619 61.699 62.300 0.029 0.000 1.026 247 V CB 1.075 32.911 31.823 0.022 0.000 0.840 247 V HN -0.061 nan 8.190 nan 0.000 0.437 248 V N 0.817 120.776 119.914 0.076 0.000 2.789 248 V HA 0.771 4.885 4.120 -0.010 0.000 0.311 248 V C -0.709 175.421 176.094 0.060 0.000 1.073 248 V CA 0.143 62.513 62.300 0.116 0.000 0.921 248 V CB 2.010 33.939 31.823 0.176 0.000 1.009 248 V HN 0.385 nan 8.190 nan 0.000 0.426 249 S N 3.892 119.605 115.700 0.021 0.000 2.647 249 S HA 0.609 5.073 4.470 -0.010 0.000 0.300 249 S C -1.212 173.353 174.600 -0.057 0.000 1.129 249 S CA -0.413 57.777 58.200 -0.017 0.000 1.029 249 S CB 0.779 63.931 63.200 -0.080 0.000 1.007 249 S HN 0.540 nan 8.310 nan 0.000 0.484 250 F N 5.307 125.190 119.950 -0.111 0.000 2.424 250 F HA 0.490 5.009 4.527 -0.013 0.000 0.356 250 F C 1.140 176.862 175.800 -0.129 0.000 1.110 250 F CA -0.114 57.805 58.000 -0.135 0.000 1.161 250 F CB 0.874 39.810 39.000 -0.107 0.000 1.115 250 F HN 0.573 nan 8.300 nan 0.000 0.507 251 K N 3.767 123.782 120.400 -0.641 0.000 2.348 251 K HA 0.428 4.742 4.320 -0.010 0.000 0.194 251 K C 0.825 177.399 176.600 -0.043 0.000 1.052 251 K CA 0.698 56.796 56.287 -0.316 0.000 1.004 251 K CB 0.272 32.398 32.500 -0.623 0.000 0.873 251 K HN 0.924 nan 8.250 nan 0.000 0.523 252 G N -0.117 108.412 108.800 -0.452 0.000 2.250 252 G HA2 -0.031 3.924 3.960 -0.010 0.000 0.252 252 G HA3 -0.031 3.924 3.960 -0.010 0.000 0.252 252 G C -1.722 172.987 174.900 -0.318 0.000 1.325 252 G CA -0.963 44.115 45.100 -0.036 0.000 1.091 252 G HN -0.002 nan 8.290 nan 0.000 0.476 253 Y N -1.294 119.097 120.300 0.152 0.000 2.545 253 Y HA 0.730 5.275 4.550 -0.008 0.000 0.348 253 Y C -0.210 175.791 175.900 0.168 0.000 1.002 253 Y CA -0.854 57.329 58.100 0.139 0.000 1.039 253 Y CB 2.320 40.861 38.460 0.135 0.000 1.271 253 Y HN 0.545 nan 8.280 nan 0.000 0.467 254 L N 2.913 124.316 121.223 0.300 0.000 2.408 254 L HA 0.684 5.018 4.340 -0.010 0.000 0.257 254 L C 0.346 177.320 176.870 0.173 0.000 1.053 254 L CA 0.553 55.530 54.840 0.228 0.000 0.922 254 L CB -0.093 42.112 42.059 0.244 0.000 1.261 254 L HN 0.905 nan 8.230 nan 0.000 0.458 255 G N 3.626 112.512 108.800 0.144 0.000 2.543 255 G HA2 -0.372 3.583 3.960 -0.010 0.000 0.286 255 G HA3 -0.372 3.583 3.960 -0.010 0.000 0.286 255 G C 0.305 175.284 174.900 0.131 0.000 1.153 255 G CA 0.465 45.624 45.100 0.097 0.000 0.968 255 G HN 0.780 nan 8.290 nan 0.000 0.544 256 D N 0.425 120.895 120.400 0.117 0.000 2.358 256 D HA 0.420 5.054 4.640 -0.010 0.000 0.224 256 D C 0.681 177.111 176.300 0.215 0.000 1.123 256 D CA -0.085 53.999 54.000 0.140 0.000 0.833 256 D CB 0.358 41.202 40.800 0.073 0.000 0.946 256 D HN 0.482 nan 8.370 nan 0.000 0.505 257 L N 1.333 122.691 121.223 0.226 0.000 2.262 257 L HA 0.607 4.942 4.340 -0.010 0.000 0.288 257 L C -0.247 176.717 176.870 0.156 0.000 1.035 257 L CA -0.803 54.142 54.840 0.176 0.000 0.820 257 L CB 0.923 43.059 42.059 0.128 0.000 1.204 257 L HN 0.094 nan 8.230 nan 0.000 0.424 258 A N 6.111 128.971 122.820 0.067 0.000 2.388 258 A HA 0.606 4.920 4.320 -0.010 0.000 0.257 258 A C -0.688 176.715 177.584 -0.301 0.000 1.095 258 A CA -0.314 51.565 52.037 -0.263 0.000 0.791 258 A CB 0.111 19.071 19.000 -0.067 0.000 1.029 258 A HN 0.726 nan 8.150 nan 0.000 0.489 259 L N 3.065 123.917 121.223 -0.618 0.000 2.319 259 L HA 0.537 4.871 4.340 -0.010 0.000 0.281 259 L C -0.811 175.650 176.870 -0.680 0.000 1.005 259 L CA 0.027 54.583 54.840 -0.474 0.000 0.828 259 L CB 1.132 43.005 42.059 -0.310 0.000 1.227 259 L HN 0.557 nan 8.230 nan 0.000 0.415 260 I N 3.729 124.063 120.570 -0.393 0.000 2.466 260 I HA 0.387 4.551 4.170 -0.010 0.000 0.289 260 I C -0.529 175.474 176.117 -0.189 0.000 1.026 260 I CA -0.869 60.260 61.300 -0.284 0.000 1.078 260 I CB 2.514 40.440 38.000 -0.123 0.000 1.249 260 I HN 0.185 nan 8.210 nan 0.000 0.429 261 V N 6.360 126.135 119.914 -0.232 0.000 2.407 261 V HA 0.258 4.372 4.120 -0.010 0.000 0.278 261 V C -0.922 175.222 176.094 0.084 0.000 1.037 261 V CA -0.576 61.651 62.300 -0.122 0.000 0.900 261 V CB 1.290 32.920 31.823 -0.322 0.000 0.983 261 V HN 0.509 nan 8.190 nan 0.000 0.459 262 Y N 3.336 123.661 120.300 0.042 0.000 2.331 262 Y HA 0.493 5.036 4.550 -0.011 0.000 0.334 262 Y C 0.670 176.674 175.900 0.173 0.000 0.960 262 Y CA -0.327 57.855 58.100 0.135 0.000 1.130 262 Y CB 2.287 40.887 38.460 0.234 0.000 1.164 262 Y HN 0.566 nan 8.280 nan 0.000 0.458 263 S N 3.372 118.991 115.700 -0.135 0.000 2.846 263 S HA 0.237 4.701 4.470 -0.010 0.000 0.249 263 S C 0.525 175.114 174.600 -0.018 0.000 1.028 263 S CA -0.100 58.104 58.200 0.005 0.000 1.043 263 S CB 0.328 63.581 63.200 0.089 0.000 0.990 263 S HN 0.998 nan 8.310 nan 0.000 0.564 264 G N 2.082 110.660 108.800 -0.371 0.000 2.353 264 G HA2 0.302 4.256 3.960 -0.010 0.000 0.239 264 G HA3 0.302 4.256 3.960 -0.010 0.000 0.239 264 G C -0.316 174.690 174.900 0.177 0.000 1.295 264 G CA 0.113 45.193 45.100 -0.034 0.000 0.884 264 G HN 0.294 nan 8.290 nan 0.000 0.537 265 K N 0.418 120.831 120.400 0.023 0.000 2.395 265 K HA 0.558 4.873 4.320 -0.010 0.000 0.247 265 K C -1.135 175.252 176.600 -0.355 0.000 0.973 265 K CA -0.806 55.285 56.287 -0.326 0.000 0.828 265 K CB 2.404 34.663 32.500 -0.403 0.000 1.272 265 K HN 0.705 nan 8.250 nan 0.000 0.439 266 Y N -2.646 117.277 120.300 -0.629 0.000 2.634 266 Y HA 0.580 5.124 4.550 -0.010 0.000 0.340 266 Y C -0.692 175.023 175.900 -0.307 0.000 1.058 266 Y CA -1.105 56.738 58.100 -0.428 0.000 1.081 266 Y CB 1.457 39.596 38.460 -0.535 0.000 1.295 266 Y HN 0.284 nan 8.280 nan 0.000 0.487 267 T N 2.731 117.235 114.554 -0.084 0.000 2.824 267 T HA 0.297 4.641 4.350 -0.010 0.000 0.280 267 T C -0.851 173.853 174.700 0.007 0.000 0.995 267 T CA -0.666 61.355 62.100 -0.131 0.000 1.009 267 T CB 0.683 69.498 68.868 -0.089 0.000 0.955 267 T HN 0.752 nan 8.240 nan 0.000 0.452 268 D N 1.241 121.602 120.400 -0.065 0.000 2.466 268 D HA 0.297 4.931 4.640 -0.010 0.000 0.262 268 D C 1.198 177.461 176.300 -0.061 0.000 1.177 268 D CA -0.758 53.225 54.000 -0.029 0.000 1.035 268 D CB 0.266 41.045 40.800 -0.035 0.000 1.105 268 D HN 0.290 nan 8.370 nan 0.000 0.551 269 S N -0.207 115.449 115.700 -0.073 0.000 2.381 269 S HA -0.251 4.213 4.470 -0.010 0.000 0.230 269 S C 1.122 175.691 174.600 -0.052 0.000 1.052 269 S CA 1.883 60.046 58.200 -0.061 0.000 1.068 269 S CB -0.583 62.580 63.200 -0.062 0.000 0.918 269 S HN 0.599 nan 8.310 nan 0.000 0.448 270 D N 0.607 120.975 120.400 -0.054 0.000 2.354 270 D HA 0.147 4.782 4.640 -0.010 0.000 0.216 270 D C 1.442 177.709 176.300 -0.055 0.000 0.970 270 D CA 1.089 55.059 54.000 -0.050 0.000 0.905 270 D CB -0.492 40.278 40.800 -0.051 0.000 0.903 270 D HN 0.549 nan 8.370 nan 0.000 0.508 271 G N -0.061 108.701 108.800 -0.063 0.000 2.136 271 G HA2 -0.259 3.696 3.960 -0.010 0.000 0.242 271 G HA3 -0.259 3.696 3.960 -0.010 0.000 0.242 271 G C 0.472 175.317 174.900 -0.091 0.000 0.989 271 G CA 0.507 45.567 45.100 -0.066 0.000 0.682 271 G HN 0.479 nan 8.290 nan 0.000 0.522 272 T N -0.363 114.122 114.554 -0.114 0.000 2.875 272 T HA 0.539 4.883 4.350 -0.010 0.000 0.284 272 T C 0.233 174.789 174.700 -0.240 0.000 0.995 272 T CA -0.213 61.798 62.100 -0.149 0.000 1.060 272 T CB 1.177 69.970 68.868 -0.126 0.000 0.967 272 T HN 0.275 nan 8.240 nan 0.000 0.476 273 E N 3.237 123.279 120.200 -0.264 0.000 2.290 273 E HA 0.284 4.629 4.350 -0.010 0.000 0.277 273 E C -0.276 176.023 176.600 -0.502 0.000 1.035 273 E CA -0.056 56.115 56.400 -0.383 0.000 0.873 273 E CB 0.567 30.075 29.700 -0.321 0.000 1.029 273 E HN 0.471 nan 8.360 nan 0.000 0.419 274 K N 2.637 122.569 120.400 -0.779 0.000 2.477 274 K HA 0.294 4.608 4.320 -0.010 0.000 0.255 274 K C -1.278 174.844 176.600 -0.797 0.000 0.952 274 K CA -0.925 54.904 56.287 -0.764 0.000 0.826 274 K CB 1.404 33.381 32.500 -0.872 0.000 1.331 274 K HN 0.355 nan 8.250 nan 0.000 0.437 275 Y N 0.740 120.868 120.300 -0.288 0.000 2.319 275 Y HA 0.064 4.608 4.550 -0.010 0.000 0.328 275 Y C 1.310 177.253 175.900 0.073 0.000 1.133 275 Y CA -0.053 57.978 58.100 -0.115 0.000 1.265 275 Y CB 0.272 38.737 38.460 0.008 0.000 1.218 275 Y HN 0.541 nan 8.280 nan 0.000 0.508 276 F N 1.216 121.439 119.950 0.455 0.000 2.102 276 F HA -0.131 4.390 4.527 -0.010 0.000 0.298 276 F C 0.813 176.803 175.800 0.317 0.000 1.105 276 F CA 1.046 59.332 58.000 0.477 0.000 1.239 276 F CB -0.292 38.986 39.000 0.464 0.000 0.991 276 F HN 0.250 nan 8.300 nan 0.000 0.474 277 L N 0.897 122.446 121.223 0.543 0.000 2.298 277 L HA 0.335 4.669 4.340 -0.010 0.000 0.284 277 L C -0.228 176.766 176.870 0.207 0.000 1.013 277 L CA -0.663 54.374 54.840 0.327 0.000 0.824 277 L CB 0.436 42.759 42.059 0.440 0.000 1.221 277 L HN -0.151 nan 8.230 nan 0.000 0.418 278 E N 5.835 126.114 120.200 0.133 0.000 2.481 278 E HA 0.009 4.354 4.350 -0.010 0.000 0.263 278 E C -1.782 174.779 176.600 -0.065 0.000 0.992 278 E CA -1.545 54.878 56.400 0.039 0.000 0.938 278 E CB 0.551 30.280 29.700 0.050 0.000 0.933 278 E HN 0.450 nan 8.360 nan 0.000 0.453 279 P HA -0.124 nan 4.420 nan 0.000 0.222 279 P C 0.439 177.700 177.300 -0.065 0.000 1.147 279 P CA 1.053 64.014 63.100 -0.231 0.000 0.790 279 P CB 0.226 31.726 31.700 -0.332 0.000 0.780 280 D N -1.509 118.871 120.400 -0.034 0.000 2.325 280 D HA 0.015 4.649 4.640 -0.010 0.000 0.225 280 D C 0.236 176.531 176.300 -0.007 0.000 1.096 280 D CA 0.084 54.081 54.000 -0.005 0.000 0.844 280 D CB -0.511 40.283 40.800 -0.009 0.000 0.925 280 D HN 0.164 nan 8.370 nan 0.000 0.513 281 L N 0.517 121.746 121.223 0.009 0.000 2.325 281 L HA 0.522 4.856 4.340 -0.010 0.000 0.278 281 L C -0.433 176.471 176.870 0.057 0.000 1.023 281 L CA -1.430 53.418 54.840 0.013 0.000 0.811 281 L CB 1.684 43.761 42.059 0.030 0.000 1.249 281 L HN -0.030 nan 8.230 nan 0.000 0.431 282 L N 1.329 122.572 121.223 0.033 0.000 2.370 282 L HA 0.862 5.196 4.340 -0.010 0.000 0.266 282 L C -0.902 176.015 176.870 0.079 0.000 1.002 282 L CA -0.673 54.216 54.840 0.081 0.000 0.818 282 L CB 1.933 44.040 42.059 0.080 0.000 1.325 282 L HN 0.188 nan 8.230 nan 0.000 0.418 283 V N 3.551 123.546 119.914 0.136 0.000 2.487 283 V HA 0.515 4.630 4.120 -0.010 0.000 0.298 283 V C -0.199 175.975 176.094 0.133 0.000 1.028 283 V CA -0.397 61.995 62.300 0.152 0.000 0.860 283 V CB 1.674 33.655 31.823 0.264 0.000 0.991 283 V HN 0.700 nan 8.190 nan 0.000 0.427 284 L N 4.477 125.769 121.223 0.114 0.000 2.282 284 L HA 0.903 5.237 4.340 -0.010 0.000 0.288 284 L C 0.659 177.558 176.870 0.049 0.000 1.033 284 L CA 0.174 55.069 54.840 0.092 0.000 0.807 284 L CB 1.576 43.688 42.059 0.088 0.000 1.209 284 L HN 0.836 nan 8.230 nan 0.000 0.423 285 G N 1.949 110.770 108.800 0.035 0.000 2.721 285 G HA2 0.279 4.233 3.960 -0.010 0.000 0.296 285 G HA3 0.279 4.233 3.960 -0.010 0.000 0.296 285 G C -1.892 172.997 174.900 -0.018 0.000 1.383 285 G CA -0.442 44.581 45.100 -0.127 0.000 0.788 285 G HN 0.400 nan 8.290 nan 0.000 0.500 286 N N -0.200 118.462 118.700 -0.063 0.000 2.399 286 N HA 0.238 4.972 4.740 -0.010 0.000 0.284 286 N C 1.249 176.846 175.510 0.146 0.000 1.025 286 N CA 0.187 53.246 53.050 0.015 0.000 0.885 286 N CB 1.986 40.422 38.487 -0.085 0.000 1.339 286 N HN 0.555 nan 8.380 nan 0.000 0.487 287 T N 0.495 115.119 114.554 0.115 0.000 3.051 287 T HA -0.053 4.291 4.350 -0.010 0.000 0.269 287 T C 0.894 175.601 174.700 0.011 0.000 1.127 287 T CA 1.002 63.122 62.100 0.034 0.000 1.107 287 T CB -0.285 68.557 68.868 -0.043 0.000 0.898 287 T HN 0.507 nan 8.240 nan 0.000 0.517 288 N N 1.452 120.158 118.700 0.010 0.000 2.494 288 N HA 0.046 4.780 4.740 -0.010 0.000 0.182 288 N C 0.608 176.107 175.510 -0.018 0.000 1.076 288 N CA 0.142 53.186 53.050 -0.010 0.000 0.908 288 N CB -0.141 38.336 38.487 -0.018 0.000 0.967 288 N HN 0.283 nan 8.380 nan 0.000 0.449 289 N N 1.585 120.276 118.700 -0.015 0.000 3.124 289 N HA 0.064 4.798 4.740 -0.010 0.000 0.284 289 N C -1.381 174.125 175.510 -0.006 0.000 1.209 289 N CA -0.063 52.947 53.050 -0.067 0.000 1.149 289 N CB -0.035 38.313 38.487 -0.232 0.000 1.434 289 N HN 0.041 nan 8.380 nan 0.000 0.529 290 K N 0.634 121.019 120.400 -0.024 0.000 2.293 290 K HA 0.498 4.813 4.320 -0.010 0.000 0.267 290 K C 0.613 177.178 176.600 -0.058 0.000 1.010 290 K CA -0.846 55.421 56.287 -0.033 0.000 0.875 290 K CB 1.734 34.226 32.500 -0.014 0.000 1.106 290 K HN 0.370 nan 8.250 nan 0.000 0.450 291 G N 2.639 111.364 108.800 -0.125 0.000 2.945 291 G HA2 0.690 4.645 3.960 -0.010 0.000 0.156 291 G HA3 0.690 4.645 3.960 -0.010 0.000 0.156 291 G C -0.607 174.336 174.900 0.072 0.000 1.375 291 G CA -0.650 44.415 45.100 -0.057 0.000 1.039 291 G HN 0.563 nan 8.290 nan 0.000 0.586 292 L N -3.320 118.022 121.223 0.197 0.000 2.491 292 L HA 0.850 5.184 4.340 -0.010 0.000 0.254 292 L C -1.290 175.742 176.870 0.270 0.000 1.048 292 L CA -1.259 53.718 54.840 0.229 0.000 0.855 292 L CB 1.921 44.084 42.059 0.174 0.000 1.466 292 L HN 0.285 nan 8.230 nan 0.000 0.409 293 V N 1.526 121.562 119.914 0.204 0.000 2.347 293 V HA 0.753 4.867 4.120 -0.010 0.000 0.280 293 V C 0.534 176.664 176.094 0.060 0.000 1.021 293 V CA -0.131 62.197 62.300 0.048 0.000 0.847 293 V CB 1.067 32.882 31.823 -0.012 0.000 0.990 293 V HN 0.914 nan 8.190 nan 0.000 0.444 294 A N 5.116 127.937 122.820 0.001 0.000 2.309 294 A HA 0.779 5.093 4.320 -0.010 0.000 0.298 294 A C -1.123 176.430 177.584 -0.052 0.000 1.165 294 A CA -0.302 51.843 52.037 0.180 0.000 0.821 294 A CB 0.346 19.479 19.000 0.223 0.000 1.102 294 A HN 0.750 nan 8.150 nan 0.000 0.500 295 Y N 1.186 121.638 120.300 0.253 0.000 2.328 295 Y HA 0.496 5.040 4.550 -0.010 0.000 0.336 295 Y C 1.142 177.190 175.900 0.247 0.000 0.960 295 Y CA -0.180 58.016 58.100 0.160 0.000 1.134 295 Y CB 1.958 40.449 38.460 0.053 0.000 1.166 295 Y HN 0.864 nan 8.280 nan 0.000 0.464 296 G N 1.348 110.298 108.800 0.250 0.000 2.606 296 G HA2 0.444 4.398 3.960 -0.010 0.000 0.252 296 G HA3 0.444 4.398 3.960 -0.010 0.000 0.252 296 G C -0.248 174.812 174.900 0.267 0.000 1.206 296 G CA -0.486 44.747 45.100 0.221 0.000 0.861 296 G HN 0.857 nan 8.290 nan 0.000 0.561 297 A N 0.498 123.458 122.820 0.233 0.000 2.531 297 A HA 0.359 4.673 4.320 -0.010 0.000 0.236 297 A C 0.729 178.455 177.584 0.237 0.000 1.062 297 A CA -0.245 51.908 52.037 0.193 0.000 0.760 297 A CB 0.022 19.102 19.000 0.133 0.000 0.995 297 A HN 0.517 nan 8.150 nan 0.000 0.501 298 I N 3.115 123.796 120.570 0.186 0.000 2.618 298 I HA 0.000 4.164 4.170 -0.010 0.000 0.284 298 I C 0.772 176.956 176.117 0.112 0.000 1.146 298 I CA 0.334 61.759 61.300 0.207 0.000 1.425 298 I CB 0.664 38.680 38.000 0.026 0.000 1.383 298 I HN 0.635 nan 8.210 nan 0.000 0.562 299 M N 2.861 122.566 119.600 0.176 0.000 2.333 299 M HA 0.115 4.589 4.480 -0.010 0.000 0.257 299 M C 0.263 176.505 176.300 -0.097 0.000 1.078 299 M CA -0.339 54.937 55.300 -0.040 0.000 1.005 299 M CB -0.870 31.596 32.600 -0.225 0.000 1.444 299 M HN 0.487 nan 8.290 nan 0.000 0.496 300 D N 1.398 121.722 120.400 -0.127 0.000 2.493 300 D HA -0.086 4.549 4.640 -0.010 0.000 0.240 300 D C 1.232 177.403 176.300 -0.214 0.000 1.142 300 D CA 0.521 54.380 54.000 -0.235 0.000 0.872 300 D CB 1.003 41.469 40.800 -0.557 0.000 1.173 300 D HN 0.233 nan 8.370 nan 0.000 0.467 301 Q N 2.184 121.897 119.800 -0.145 0.000 2.135 301 Q HA -0.276 4.058 4.340 -0.010 0.000 0.204 301 Q C 1.364 177.301 176.000 -0.105 0.000 0.981 301 Q CA 1.576 57.313 55.803 -0.110 0.000 0.856 301 Q CB 0.093 28.781 28.738 -0.084 0.000 0.902 301 Q HN 0.634 nan 8.270 nan 0.000 0.425 302 E N -0.179 119.959 120.200 -0.103 0.000 2.152 302 E HA -0.093 4.252 4.350 -0.010 0.000 0.192 302 E C 1.611 178.176 176.600 -0.059 0.000 0.983 302 E CA 1.211 57.592 56.400 -0.031 0.000 0.818 302 E CB -0.240 29.490 29.700 0.050 0.000 0.758 302 E HN 0.439 nan 8.360 nan 0.000 0.467 303 A N 0.109 122.738 122.820 -0.319 0.000 1.877 303 A HA -0.146 4.168 4.320 -0.010 0.000 0.216 303 A C 2.473 179.927 177.584 -0.218 0.000 1.186 303 A CA 1.711 53.423 52.037 -0.542 0.000 0.620 303 A CB -0.887 17.455 19.000 -1.096 0.000 0.822 303 A HN 0.194 nan 8.150 nan 0.000 0.443 304 V N 0.079 119.888 119.914 -0.175 0.000 2.295 304 V HA -0.277 3.837 4.120 -0.010 0.000 0.246 304 V C 2.656 178.718 176.094 -0.053 0.000 1.049 304 V CA 2.211 64.454 62.300 -0.093 0.000 1.024 304 V CB -0.840 30.935 31.823 -0.081 0.000 0.648 304 V HN 0.504 nan 8.190 nan 0.000 0.447 305 R N 0.429 120.901 120.500 -0.046 0.000 2.096 305 R HA -0.176 4.158 4.340 -0.010 0.000 0.240 305 R C 2.162 178.463 176.300 0.000 0.000 1.139 305 R CA 2.104 58.194 56.100 -0.018 0.000 0.952 305 R CB -0.745 29.549 30.300 -0.009 0.000 0.854 305 R HN 0.722 nan 8.270 nan 0.000 0.436 306 T N -3.011 111.552 114.554 0.014 0.000 3.188 306 T HA 0.211 4.555 4.350 -0.010 0.000 0.250 306 T C 1.008 175.729 174.700 0.035 0.000 1.077 306 T CA 0.352 62.477 62.100 0.042 0.000 0.967 306 T CB 0.704 69.628 68.868 0.093 0.000 1.006 306 T HN 0.409 nan 8.240 nan 0.000 0.552 307 G N 1.031 109.836 108.800 0.010 0.000 2.323 307 G HA2 -0.076 3.878 3.960 -0.010 0.000 0.292 307 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.292 307 G C 0.469 175.378 174.900 0.014 0.000 1.040 307 G CA -0.089 45.014 45.100 0.004 0.000 0.942 307 G HN 1.247 nan 8.290 nan 0.000 0.506 308 A N -0.354 122.478 122.820 0.021 0.000 2.637 308 A HA 0.628 4.943 4.320 -0.010 0.000 0.293 308 A C 1.885 179.480 177.584 0.019 0.000 1.216 308 A CA 1.331 53.410 52.037 0.071 0.000 0.956 308 A CB -0.103 19.055 19.000 0.263 0.000 1.174 308 A HN 1.323 nan 8.150 nan 0.000 0.525 309 T N -2.628 111.912 114.554 -0.024 0.000 2.995 309 T HA -0.062 4.282 4.350 -0.010 0.000 0.269 309 T C 0.923 175.646 174.700 0.039 0.000 1.091 309 T CA 1.041 63.128 62.100 -0.021 0.000 1.128 309 T CB -0.312 68.548 68.868 -0.013 0.000 0.891 309 T HN 0.465 nan 8.240 nan 0.000 0.492 310 Q N 1.679 121.498 119.800 0.032 0.000 2.490 310 Q HA 0.357 4.691 4.340 -0.010 0.000 0.226 310 Q C -1.306 174.699 176.000 0.008 0.000 1.132 310 Q CA -0.428 55.392 55.803 0.028 0.000 0.928 310 Q CB -0.013 28.725 28.738 -0.000 0.000 1.299 310 Q HN 0.284 nan 8.270 nan 0.000 0.528 311 N N 3.075 121.788 118.700 0.022 0.000 2.555 311 N HA 0.152 4.886 4.740 -0.010 0.000 0.265 311 N C 0.081 175.502 175.510 -0.149 0.000 1.135 311 N CA -0.315 52.727 53.050 -0.015 0.000 0.925 311 N CB 1.320 39.914 38.487 0.179 0.000 1.662 311 N HN 0.527 nan 8.380 nan 0.000 0.489 312 M N 0.421 119.727 119.600 -0.490 0.000 2.086 312 M HA 0.029 4.503 4.480 -0.010 0.000 0.261 312 M C -0.260 175.553 176.300 -0.813 0.000 1.067 312 M CA 1.870 56.457 55.300 -1.188 0.000 1.116 312 M CB -0.070 31.445 32.600 -1.808 0.000 1.348 312 M HN 0.341 nan 8.290 nan 0.000 0.407 313 F N -2.034 117.940 119.950 0.039 0.000 2.576 313 F HA 0.418 4.939 4.527 -0.010 0.000 0.313 313 F C -0.933 175.022 175.800 0.258 0.000 1.078 313 F CA -1.498 56.573 58.000 0.120 0.000 0.921 313 F CB 1.027 40.035 39.000 0.013 0.000 1.232 313 F HN -0.137 nan 8.300 nan 0.000 0.459 314 Y N 4.470 124.930 120.300 0.265 0.000 2.344 314 Y HA 0.466 5.010 4.550 -0.010 0.000 0.328 314 Y C -2.941 172.978 175.900 0.032 0.000 1.067 314 Y CA -2.425 55.746 58.100 0.118 0.000 1.247 314 Y CB 1.767 40.318 38.460 0.151 0.000 1.113 314 Y HN 0.281 nan 8.280 nan 0.000 0.465 315 P HA 0.373 nan 4.420 nan 0.000 0.288 315 P C -1.574 175.550 177.300 -0.294 0.000 1.267 315 P CA -0.511 62.417 63.100 -0.286 0.000 0.815 315 P CB 2.104 33.573 31.700 -0.385 0.000 0.989 316 K N 1.852 122.275 120.400 0.038 0.000 2.464 316 K HA 0.489 4.803 4.320 -0.010 0.000 0.253 316 K C -0.831 175.938 176.600 0.282 0.000 0.933 316 K CA -0.700 55.694 56.287 0.178 0.000 0.801 316 K CB 2.015 34.743 32.500 0.379 0.000 1.271 316 K HN 0.337 nan 8.250 nan 0.000 0.430 317 N N 2.229 121.082 118.700 0.255 0.000 2.296 317 N HA 0.587 5.321 4.740 -0.010 0.000 0.294 317 N C -1.938 173.785 175.510 0.355 0.000 1.033 317 N CA -0.634 52.532 53.050 0.193 0.000 0.839 317 N CB 1.049 39.561 38.487 0.042 0.000 1.395 317 N HN 0.595 nan 8.380 nan 0.000 0.479 318 W N 3.119 124.476 121.300 0.095 0.000 3.137 318 W HA 0.688 5.342 4.660 -0.010 0.000 0.324 318 W C -2.016 174.572 176.519 0.115 0.000 1.253 318 W CA -0.935 56.469 57.345 0.099 0.000 1.183 318 W CB 0.733 30.259 29.460 0.109 0.000 1.424 318 W HN 0.234 nan 8.180 nan 0.000 0.566 319 I N 2.832 123.521 120.570 0.198 0.000 2.389 319 I HA 0.252 4.416 4.170 -0.010 0.000 0.288 319 I C -0.086 176.169 176.117 0.230 0.000 0.999 319 I CA -0.943 60.406 61.300 0.081 0.000 1.129 319 I CB 1.654 39.679 38.000 0.043 0.000 1.288 319 I HN 0.446 nan 8.210 nan 0.000 0.444 320 E N 4.640 124.974 120.200 0.223 0.000 2.283 320 E HA 0.273 4.618 4.350 -0.010 0.000 0.271 320 E C -1.158 175.529 176.600 0.144 0.000 1.031 320 E CA -0.846 55.714 56.400 0.267 0.000 0.868 320 E CB 1.413 31.320 29.700 0.345 0.000 1.094 320 E HN 0.397 nan 8.360 nan 0.000 0.401 321 D N 0.583 121.058 120.400 0.124 0.000 2.255 321 D HA 0.536 5.170 4.640 -0.010 0.000 0.249 321 D C 0.014 176.357 176.300 0.071 0.000 1.078 321 D CA 0.164 54.212 54.000 0.080 0.000 0.896 321 D CB 1.747 42.587 40.800 0.067 0.000 1.194 321 D HN 0.595 nan 8.370 nan 0.000 0.429 322 G N 0.840 109.669 108.800 0.049 0.000 2.356 322 G HA2 0.014 3.969 3.960 -0.010 0.000 0.294 322 G HA3 0.014 3.969 3.960 -0.010 0.000 0.294 322 G C 0.183 175.098 174.900 0.026 0.000 1.423 322 G CA -0.556 44.569 45.100 0.042 0.000 0.806 322 G HN 0.264 nan 8.290 nan 0.000 0.527 323 D N -0.124 120.289 120.400 0.021 0.000 2.097 323 D HA -0.014 4.620 4.640 -0.010 0.000 0.195 323 D C -1.022 175.281 176.300 0.006 0.000 0.989 323 D CA 1.456 55.463 54.000 0.013 0.000 0.827 323 D CB -0.460 40.347 40.800 0.011 0.000 0.966 323 D HN 0.318 nan 8.370 nan 0.000 0.456 324 P HA 0.408 nan 4.420 nan 0.000 0.301 324 P C -1.329 175.968 177.300 -0.005 0.000 1.338 324 P CA -0.367 62.727 63.100 -0.008 0.000 0.834 324 P CB 1.745 33.435 31.700 -0.017 0.000 0.967 325 A N 4.845 127.658 122.820 -0.011 0.000 2.404 325 A HA 0.441 4.755 4.320 -0.010 0.000 0.273 325 A C 0.211 177.760 177.584 -0.057 0.000 1.144 325 A CA -0.391 51.642 52.037 -0.008 0.000 0.806 325 A CB -0.313 18.687 19.000 -0.001 0.000 1.080 325 A HN 0.438 nan 8.150 nan 0.000 0.509 326 I N 2.153 122.680 120.570 -0.072 0.000 2.359 326 I HA 0.331 4.495 4.170 -0.010 0.000 0.294 326 I C 0.519 176.411 176.117 -0.374 0.000 0.987 326 I CA -0.350 60.806 61.300 -0.239 0.000 1.225 326 I CB 1.145 38.984 38.000 -0.267 0.000 1.366 326 I HN 0.809 nan 8.210 nan 0.000 0.466 327 E N 5.636 125.543 120.200 -0.489 0.000 2.204 327 E HA 0.471 4.815 4.350 -0.010 0.000 0.276 327 E C -1.750 174.354 176.600 -0.827 0.000 0.974 327 E CA -0.384 55.715 56.400 -0.502 0.000 0.815 327 E CB 1.210 30.735 29.700 -0.292 0.000 1.119 327 E HN 0.405 nan 8.360 nan 0.000 0.393 328 Y N 1.380 121.257 120.300 -0.706 0.000 2.536 328 Y HA 0.505 5.050 4.550 -0.010 0.000 0.347 328 Y C -0.516 174.990 175.900 -0.655 0.000 1.000 328 Y CA -0.868 56.757 58.100 -0.793 0.000 1.051 328 Y CB 2.065 39.690 38.460 -1.391 0.000 1.259 328 Y HN 0.295 nan 8.280 nan 0.000 0.468 329 V N 2.719 122.531 119.914 -0.171 0.000 2.680 329 V HA 0.640 4.754 4.120 -0.010 0.000 0.309 329 V C -1.366 174.792 176.094 0.106 0.000 1.052 329 V CA -0.359 61.921 62.300 -0.033 0.000 0.908 329 V CB 1.897 33.702 31.823 -0.030 0.000 1.001 329 V HN 0.892 nan 8.190 nan 0.000 0.431 330 Q N 2.942 122.880 119.800 0.231 0.000 2.340 330 Q HA 0.567 4.902 4.340 -0.010 0.000 0.276 330 Q C -1.788 174.372 176.000 0.268 0.000 1.048 330 Q CA -0.561 55.418 55.803 0.293 0.000 0.832 330 Q CB 2.656 31.695 28.738 0.501 0.000 1.373 330 Q HN 0.730 nan 8.270 nan 0.000 0.409 331 T N 2.875 117.547 114.554 0.197 0.000 2.847 331 T HA 0.366 4.710 4.350 -0.010 0.000 0.291 331 T C -1.263 173.553 174.700 0.194 0.000 0.998 331 T CA -0.549 61.670 62.100 0.198 0.000 0.967 331 T CB 0.451 69.367 68.868 0.080 0.000 0.954 331 T HN 0.457 nan 8.240 nan 0.000 0.441 332 H N 1.267 120.452 119.070 0.191 0.000 2.610 332 H HA 0.708 5.258 4.556 -0.010 0.000 0.336 332 H C 0.188 175.565 175.328 0.083 0.000 1.087 332 H CA 0.144 56.252 56.048 0.100 0.000 1.405 332 H CB 1.017 30.902 29.762 0.205 0.000 1.460 332 H HN 0.547 nan 8.280 nan 0.000 0.538 333 S N 0.893 116.560 115.700 -0.055 0.000 2.543 333 S HA 0.664 5.128 4.470 -0.010 0.000 0.274 333 S C -1.354 173.145 174.600 -0.168 0.000 1.149 333 S CA -0.255 57.973 58.200 0.047 0.000 0.866 333 S CB 0.778 64.170 63.200 0.320 0.000 1.111 333 S HN 0.787 nan 8.310 nan 0.000 0.457 334 A N 4.287 127.114 122.820 0.012 0.000 3.355 334 A HA 0.584 4.899 4.320 -0.010 0.000 0.290 334 A C -2.972 174.601 177.584 -0.018 0.000 0.973 334 A CA -1.182 50.860 52.037 0.008 0.000 0.933 334 A CB 0.440 19.526 19.000 0.143 0.000 1.138 334 A HN 0.483 nan 8.150 nan 0.000 0.490 335 P HA 0.487 nan 4.420 nan 0.000 0.282 335 P C -0.895 176.253 177.300 -0.254 0.000 1.249 335 P CA -0.220 62.587 63.100 -0.487 0.000 0.806 335 P CB 1.620 33.042 31.700 -0.464 0.000 0.984 336 Q N 3.125 122.762 119.800 -0.272 0.000 2.275 336 Q HA 0.441 4.775 4.340 -0.010 0.000 0.258 336 Q C -2.890 173.044 176.000 -0.111 0.000 0.960 336 Q CA -2.347 53.383 55.803 -0.121 0.000 0.801 336 Q CB 1.622 30.346 28.738 -0.025 0.000 1.302 336 Q HN 0.204 nan 8.270 nan 0.000 0.433 337 P HA 0.123 nan 4.420 nan 0.000 0.268 337 P C -0.952 176.322 177.300 -0.042 0.000 1.204 337 P CA -0.090 62.854 63.100 -0.261 0.000 0.768 337 P CB 0.811 31.991 31.700 -0.866 0.000 0.842 338 V N 5.900 125.877 119.914 0.105 0.000 2.443 338 V HA 0.370 4.484 4.120 -0.010 0.000 0.293 338 V C -2.074 174.013 176.094 -0.012 0.000 1.021 338 V CA -2.025 60.233 62.300 -0.071 0.000 0.848 338 V CB 1.963 33.815 31.823 0.049 0.000 0.998 338 V HN 0.524 nan 8.190 nan 0.000 0.424 339 P HA 0.340 nan 4.420 nan 0.000 0.276 339 P C 0.282 177.456 177.300 -0.210 0.000 1.244 339 P CA -0.173 62.769 63.100 -0.264 0.000 0.801 339 P CB 1.843 33.336 31.700 -0.346 0.000 1.006 340 A N 1.576 124.301 122.820 -0.159 0.000 1.824 340 A HA -0.015 4.299 4.320 -0.010 0.000 0.215 340 A C 0.692 178.229 177.584 -0.078 0.000 1.244 340 A CA 1.597 53.578 52.037 -0.093 0.000 0.604 340 A CB -0.965 17.985 19.000 -0.082 0.000 0.900 340 A HN 0.569 nan 8.150 nan 0.000 0.455 341 D N -1.449 118.905 120.400 -0.078 0.000 2.469 341 D HA 0.386 5.020 4.640 -0.010 0.000 0.251 341 D C 0.150 176.440 176.300 -0.016 0.000 1.173 341 D CA -0.557 53.409 54.000 -0.057 0.000 0.882 341 D CB 1.049 41.799 40.800 -0.083 0.000 1.129 341 D HN 0.045 nan 8.370 nan 0.000 0.549 342 I N 3.667 124.275 120.570 0.063 0.000 2.567 342 I HA -0.085 4.079 4.170 -0.010 0.000 0.257 342 I C 1.940 178.160 176.117 0.173 0.000 1.184 342 I CA 1.066 62.486 61.300 0.200 0.000 1.451 342 I CB 0.082 38.165 38.000 0.137 0.000 1.089 342 I HN 0.336 nan 8.210 nan 0.000 0.441 343 R N 0.044 120.570 120.500 0.043 0.000 2.280 343 R HA -0.032 4.302 4.340 -0.010 0.000 0.207 343 R C 1.303 177.562 176.300 -0.069 0.000 1.043 343 R CA 0.594 56.698 56.100 0.007 0.000 1.006 343 R CB -0.193 30.105 30.300 -0.004 0.000 0.885 343 R HN 0.300 nan 8.270 nan 0.000 0.467 344 K N 0.188 120.461 120.400 -0.212 0.000 2.469 344 K HA 0.121 4.435 4.320 -0.010 0.000 0.201 344 K C -0.760 175.466 176.600 -0.623 0.000 1.028 344 K CA 0.072 56.122 56.287 -0.395 0.000 1.170 344 K CB 0.401 32.610 32.500 -0.485 0.000 0.874 344 K HN -0.048 nan 8.250 nan 0.000 0.507 345 F N 0.402 120.268 119.950 -0.140 0.000 2.482 345 F HA 0.300 4.821 4.527 -0.010 0.000 0.331 345 F C -0.074 175.677 175.800 -0.083 0.000 1.115 345 F CA -1.152 56.753 58.000 -0.158 0.000 0.955 345 F CB 1.555 40.437 39.000 -0.198 0.000 1.136 345 F HN -0.380 nan 8.300 nan 0.000 0.452 346 V N 2.418 122.397 119.914 0.108 0.000 2.487 346 V HA 0.541 4.655 4.120 -0.010 0.000 0.298 346 V C -0.377 175.749 176.094 0.053 0.000 1.028 346 V CA -0.603 61.737 62.300 0.066 0.000 0.860 346 V CB 1.996 33.853 31.823 0.056 0.000 0.991 346 V HN 0.792 nan 8.190 nan 0.000 0.427 347 T N 4.282 118.842 114.554 0.011 0.000 2.807 347 T HA 0.651 4.996 4.350 -0.010 0.000 0.279 347 T C -0.513 174.119 174.700 -0.114 0.000 0.993 347 T CA -0.427 61.660 62.100 -0.022 0.000 0.970 347 T CB 1.672 70.535 68.868 -0.009 0.000 0.950 347 T HN 0.367 nan 8.240 nan 0.000 0.441 348 V N 3.510 123.320 119.914 -0.173 0.000 2.487 348 V HA 0.461 4.576 4.120 -0.010 0.000 0.298 348 V C 0.058 176.005 176.094 -0.244 0.000 1.028 348 V CA -1.046 61.054 62.300 -0.333 0.000 0.860 348 V CB 1.785 33.201 31.823 -0.678 0.000 0.991 348 V HN 0.744 nan 8.190 nan 0.000 0.427 349 K N 5.685 125.955 120.400 -0.218 0.000 2.267 349 K HA 0.509 4.823 4.320 -0.010 0.000 0.282 349 K C -0.083 176.399 176.600 -0.196 0.000 1.078 349 K CA -0.463 55.732 56.287 -0.153 0.000 0.903 349 K CB 0.671 33.109 32.500 -0.102 0.000 1.111 349 K HN 0.802 nan 8.250 nan 0.000 0.475 350 I N 0.996 121.462 120.570 -0.174 0.000 2.764 350 I HA 0.616 4.780 4.170 -0.010 0.000 0.294 350 I C -0.308 175.764 176.117 -0.076 0.000 1.045 350 I CA -0.261 60.927 61.300 -0.188 0.000 1.340 350 I CB 1.604 39.517 38.000 -0.145 0.000 1.436 350 I HN 0.622 nan 8.210 nan 0.000 0.567 351 A N 0.000 122.792 122.820 -0.046 0.000 2.254 351 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 351 A CA 0.000 52.039 52.037 0.003 0.000 0.836 351 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486