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 2e0w_1_A DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GMVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF MLIRSKNGNT TAIDFREMAP AKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXSHLASGTP GTVAGFSLAL DKYGTMPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEMIAENG PDEFYKGTIA EQIAQEMQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SMPPPSSGGI HIVQILNILE NFDMKKYGFG SADAMQIMAE DATA SEQUENCE AEKYAYADRS EYLXXXXXXX VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGXXAPYES NQATHYSVVD KDGNAVAVTY TLNTTFGTGI VAGESGILLN DATA SEQUENCE NQMXXXXXXX XXXXXXXXXX XXXXXXXXXX RPLSSMSPTI VVKDGKTWLV DATA SEQUENCE TGSPGGSRII TTVLQMVVNS IDYGLNVAEA TNAPRFHHQW LPDELRVEKG DATA SEQUENCE FSPDTLKLLE AKGQKVALKE AMGSTQSIMV GPDGELYGAS DPRSVDDLTA DATA SEQUENCE GY 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.569 177.584 -0.025 0.000 1.274 29 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 29 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 30 P HA 0.421 nan 4.420 nan 0.000 0.276 30 P C -2.445 174.861 177.300 0.010 0.000 1.253 30 P CA -0.671 62.425 63.100 -0.005 0.000 0.766 30 P CB -0.011 31.677 31.700 -0.019 0.000 0.845 31 P HA 0.029 nan 4.420 nan 0.000 0.268 31 P C -0.419 176.889 177.300 0.014 0.000 1.204 31 P CA 0.083 63.189 63.100 0.009 0.000 0.768 31 P CB 0.706 32.415 31.700 0.015 0.000 0.842 32 V N 2.274 122.186 119.914 -0.004 0.000 2.716 32 V HA 0.377 4.490 4.120 -0.012 0.000 0.304 32 V C 0.649 176.679 176.094 -0.106 0.000 1.053 32 V CA -0.087 62.194 62.300 -0.031 0.000 0.984 32 V CB 1.587 33.392 31.823 -0.032 0.000 1.021 32 V HN 0.700 nan 8.190 nan 0.000 0.467 33 S N 1.542 117.151 115.700 -0.152 0.000 2.521 33 S HA 0.545 5.008 4.470 -0.012 0.000 0.295 33 S C -0.188 174.215 174.600 -0.329 0.000 1.098 33 S CA -0.466 57.635 58.200 -0.165 0.000 0.999 33 S CB 0.897 64.074 63.200 -0.039 0.000 1.034 33 S HN 0.563 nan 8.310 nan 0.000 0.483 34 Y N 2.867 123.066 120.300 -0.168 0.000 2.510 34 Y HA 0.421 4.965 4.550 -0.011 0.000 0.273 34 Y C 1.427 177.081 175.900 -0.411 0.000 1.119 34 Y CA 0.588 58.381 58.100 -0.511 0.000 1.286 34 Y CB 0.619 38.484 38.460 -0.991 0.000 1.061 34 Y HN 0.938 nan 8.280 nan 0.000 0.542 35 G N 0.304 109.090 108.800 -0.023 0.000 2.653 35 G HA2 0.274 4.227 3.960 -0.012 0.000 0.656 35 G HA3 0.274 4.227 3.960 -0.012 0.000 0.656 35 G C -1.451 173.526 174.900 0.128 0.000 1.419 35 G CA -0.686 44.463 45.100 0.081 0.000 0.862 35 G HN 0.416 nan 8.290 nan 0.000 0.639 36 V N -0.703 119.295 119.914 0.140 0.000 3.141 36 V HA 0.796 4.909 4.120 -0.012 0.000 0.312 36 V C 1.390 177.590 176.094 0.176 0.000 1.157 36 V CA 0.262 62.643 62.300 0.136 0.000 1.041 36 V CB 1.897 33.777 31.823 0.095 0.000 1.071 36 V HN 1.007 nan 8.190 nan 0.000 0.441 37 E N 0.070 120.342 120.200 0.120 0.000 2.171 37 E HA -0.244 4.099 4.350 -0.012 0.000 0.197 37 E C 1.541 178.260 176.600 0.199 0.000 0.997 37 E CA 2.262 58.721 56.400 0.098 0.000 0.810 37 E CB 0.237 29.959 29.700 0.037 0.000 0.738 37 E HN 0.900 nan 8.360 nan 0.000 0.467 38 E N 0.662 120.945 120.200 0.139 0.000 2.502 38 E HA 0.002 4.345 4.350 -0.012 0.000 0.194 38 E C -0.322 176.313 176.600 0.058 0.000 1.062 38 E CA 0.052 56.509 56.400 0.095 0.000 0.867 38 E CB 0.235 29.967 29.700 0.054 0.000 0.888 38 E HN 0.167 nan 8.360 nan 0.000 0.510 39 D N -0.468 119.969 120.400 0.061 0.000 2.362 39 D HA -0.019 4.614 4.640 -0.012 0.000 0.242 39 D C 1.303 177.408 176.300 -0.325 0.000 1.132 39 D CA -0.055 53.894 54.000 -0.085 0.000 0.907 39 D CB 1.725 42.492 40.800 -0.055 0.000 1.195 39 D HN -0.191 nan 8.370 nan 0.000 0.429 40 V N 1.067 120.766 119.914 -0.358 0.000 2.323 40 V HA -0.122 3.991 4.120 -0.012 0.000 0.244 40 V C 0.667 176.202 176.094 -0.933 0.000 1.041 40 V CA 1.258 63.184 62.300 -0.625 0.000 1.025 40 V CB -0.325 31.092 31.823 -0.678 0.000 0.656 40 V HN 0.350 nan 8.190 nan 0.000 0.451 41 F N -0.470 119.275 119.950 -0.342 0.000 2.411 41 F HA 0.546 5.066 4.527 -0.011 0.000 0.352 41 F C 0.077 175.713 175.800 -0.273 0.000 1.123 41 F CA -0.730 57.105 58.000 -0.275 0.000 1.044 41 F CB 0.513 39.432 39.000 -0.136 0.000 1.135 41 F HN 0.073 nan 8.300 nan 0.000 0.461 42 H N 2.682 121.852 119.070 0.166 0.000 2.476 42 H HA 0.393 4.942 4.556 -0.011 0.000 0.328 42 H C -2.333 173.076 175.328 0.135 0.000 1.073 42 H CA -2.007 54.114 56.048 0.123 0.000 1.229 42 H CB 1.067 30.877 29.762 0.080 0.000 1.432 42 H HN 0.355 nan 8.280 nan 0.000 0.477 43 P HA 0.001 nan 4.420 nan 0.000 0.275 43 P C -0.405 177.003 177.300 0.179 0.000 1.228 43 P CA -0.418 62.811 63.100 0.214 0.000 0.786 43 P CB 0.789 32.661 31.700 0.286 0.000 0.927 44 V N 4.072 124.060 119.914 0.123 0.000 2.715 44 V HA 0.142 4.255 4.120 -0.012 0.000 0.299 44 V C 0.961 177.078 176.094 0.038 0.000 1.054 44 V CA 0.255 62.600 62.300 0.074 0.000 1.077 44 V CB -0.061 31.796 31.823 0.056 0.000 0.972 44 V HN 0.482 nan 8.190 nan 0.000 0.484 45 R N 2.295 122.790 120.500 -0.008 0.000 2.803 45 R HA 0.882 5.215 4.340 -0.012 0.000 0.276 45 R C -0.783 175.450 176.300 -0.112 0.000 0.978 45 R CA -0.574 55.466 56.100 -0.100 0.000 0.939 45 R CB 2.272 32.513 30.300 -0.097 0.000 1.179 45 R HN 0.835 nan 8.270 nan 0.000 0.472 46 A N 1.089 123.796 122.820 -0.188 0.000 2.608 46 A HA 0.355 4.668 4.320 -0.012 0.000 0.292 46 A C -0.714 176.725 177.584 -0.242 0.000 1.066 46 A CA -0.788 51.143 52.037 -0.178 0.000 0.676 46 A CB 1.586 20.503 19.000 -0.137 0.000 1.277 46 A HN 0.779 nan 8.150 nan 0.000 0.413 47 K N -0.082 120.171 120.400 -0.245 0.000 2.360 47 K HA 0.154 4.467 4.320 -0.012 0.000 0.196 47 K C 0.983 177.421 176.600 -0.269 0.000 1.049 47 K CA 0.490 56.636 56.287 -0.235 0.000 1.049 47 K CB 0.747 33.137 32.500 -0.182 0.000 0.881 47 K HN 0.683 nan 8.250 nan 0.000 0.542 48 Q N 0.099 119.654 119.800 -0.408 0.000 2.652 48 Q HA 0.192 4.525 4.340 -0.012 0.000 0.211 48 Q C 0.664 176.422 176.000 -0.403 0.000 0.858 48 Q CA 0.231 55.737 55.803 -0.495 0.000 0.895 48 Q CB 1.045 29.286 28.738 -0.829 0.000 1.194 48 Q HN 0.177 nan 8.270 nan 0.000 0.645 49 G N 0.685 109.195 108.800 -0.482 0.000 2.660 49 G HA2 0.692 4.645 3.960 -0.012 0.000 0.294 49 G HA3 0.692 4.645 3.960 -0.012 0.000 0.294 49 G C -1.705 173.216 174.900 0.034 0.000 1.369 49 G CA -0.434 44.635 45.100 -0.052 0.000 0.912 49 G HN 0.033 nan 8.290 nan 0.000 0.479 50 M N 1.054 120.691 119.600 0.062 0.000 2.413 50 M HA 0.626 5.099 4.480 -0.012 0.000 0.287 50 M C -1.934 174.401 176.300 0.058 0.000 1.186 50 M CA -0.627 54.704 55.300 0.052 0.000 0.927 50 M CB 2.419 35.024 32.600 0.007 0.000 1.715 50 M HN 0.391 nan 8.290 nan 0.000 0.478 51 V N 2.958 122.904 119.914 0.053 0.000 2.638 51 V HA 0.907 5.020 4.120 -0.012 0.000 0.306 51 V C -0.741 175.382 176.094 0.048 0.000 1.052 51 V CA -0.673 61.656 62.300 0.048 0.000 0.885 51 V CB 1.719 33.552 31.823 0.018 0.000 0.999 51 V HN 0.912 nan 8.190 nan 0.000 0.424 52 A N 3.552 126.416 122.820 0.074 0.000 2.304 52 A HA 0.956 5.269 4.320 -0.012 0.000 0.314 52 A C -0.147 177.501 177.584 0.107 0.000 1.187 52 A CA -0.107 51.977 52.037 0.079 0.000 0.810 52 A CB 1.520 20.575 19.000 0.090 0.000 1.183 52 A HN 1.258 nan 8.150 nan 0.000 0.487 53 S N 1.049 116.787 115.700 0.064 0.000 2.638 53 S HA 0.433 4.896 4.470 -0.012 0.000 0.274 53 S C 0.361 174.965 174.600 0.006 0.000 1.157 53 S CA 0.170 58.406 58.200 0.060 0.000 0.826 53 S CB 1.055 64.237 63.200 -0.030 0.000 1.139 53 S HN 1.369 nan 8.310 nan 0.000 0.474 54 V N 0.612 120.503 119.914 -0.037 0.000 2.759 54 V HA 0.096 4.209 4.120 -0.012 0.000 0.256 54 V C 0.332 176.337 176.094 -0.148 0.000 1.080 54 V CA 2.349 64.578 62.300 -0.117 0.000 1.101 54 V CB -0.849 30.819 31.823 -0.259 0.000 0.698 54 V HN 0.926 nan 8.190 nan 0.000 0.477 55 D N -1.990 118.322 120.400 -0.146 0.000 2.502 55 D HA 0.563 5.196 4.640 -0.012 0.000 0.249 55 D C 0.878 177.136 176.300 -0.069 0.000 1.092 55 D CA 0.329 54.267 54.000 -0.103 0.000 0.839 55 D CB 1.952 42.681 40.800 -0.118 0.000 1.264 55 D HN 0.085 nan 8.370 nan 0.000 0.511 56 A N 2.693 125.492 122.820 -0.036 0.000 1.892 56 A HA -0.196 4.117 4.320 -0.012 0.000 0.218 56 A C 1.949 179.506 177.584 -0.045 0.000 1.188 56 A CA 2.229 54.251 52.037 -0.025 0.000 0.631 56 A CB -1.013 17.987 19.000 0.001 0.000 0.822 56 A HN 0.687 nan 8.150 nan 0.000 0.447 57 T N 0.344 114.858 114.554 -0.066 0.000 2.674 57 T HA -0.007 4.336 4.350 -0.012 0.000 0.265 57 T C 2.265 176.901 174.700 -0.106 0.000 1.039 57 T CA 1.750 63.796 62.100 -0.090 0.000 1.150 57 T CB -0.662 68.118 68.868 -0.147 0.000 0.864 57 T HN 0.651 nan 8.240 nan 0.000 0.427 58 A N 1.677 124.420 122.820 -0.129 0.000 1.884 58 A HA -0.227 4.086 4.320 -0.012 0.000 0.219 58 A C 2.570 180.070 177.584 -0.140 0.000 1.197 58 A CA 2.511 54.460 52.037 -0.147 0.000 0.637 58 A CB -1.603 17.293 19.000 -0.173 0.000 0.827 58 A HN 0.480 nan 8.150 nan 0.000 0.450 59 T N -0.717 113.771 114.554 -0.111 0.000 2.685 59 T HA -0.227 4.116 4.350 -0.012 0.000 0.268 59 T C 2.133 176.795 174.700 -0.064 0.000 1.034 59 T CA 1.956 64.010 62.100 -0.077 0.000 1.149 59 T CB -0.272 68.572 68.868 -0.040 0.000 0.860 59 T HN 0.494 nan 8.240 nan 0.000 0.449 60 Q N 0.431 120.195 119.800 -0.060 0.000 2.123 60 Q HA 0.009 4.342 4.340 -0.012 0.000 0.199 60 Q C 2.340 178.299 176.000 -0.068 0.000 0.966 60 Q CA 0.905 56.675 55.803 -0.053 0.000 0.845 60 Q CB -0.797 27.915 28.738 -0.043 0.000 0.907 60 Q HN 0.386 nan 8.270 nan 0.000 0.439 61 V N -0.083 119.784 119.914 -0.078 0.000 2.252 61 V HA -0.295 3.818 4.120 -0.012 0.000 0.249 61 V C 2.131 178.173 176.094 -0.087 0.000 1.056 61 V CA 2.098 64.350 62.300 -0.079 0.000 1.022 61 V CB -1.348 30.425 31.823 -0.083 0.000 0.641 61 V HN 0.558 nan 8.190 nan 0.000 0.445 62 G N -0.395 108.345 108.800 -0.099 0.000 2.459 62 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.217 62 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.217 62 G C 1.685 176.544 174.900 -0.068 0.000 1.183 62 G CA 1.318 46.364 45.100 -0.089 0.000 0.776 62 G HN 0.381 nan 8.290 nan 0.000 0.552 63 V N 1.478 121.356 119.914 -0.060 0.000 2.332 63 V HA -0.177 3.936 4.120 -0.012 0.000 0.248 63 V C 2.533 178.521 176.094 -0.176 0.000 1.055 63 V CA 2.227 64.483 62.300 -0.074 0.000 1.038 63 V CB -0.452 31.348 31.823 -0.039 0.000 0.651 63 V HN 0.286 nan 8.190 nan 0.000 0.450 64 D N -0.295 120.021 120.400 -0.140 0.000 2.219 64 D HA -0.093 4.540 4.640 -0.012 0.000 0.205 64 D C 2.088 178.302 176.300 -0.144 0.000 0.970 64 D CA 0.907 54.816 54.000 -0.153 0.000 0.851 64 D CB -0.067 40.672 40.800 -0.102 0.000 0.943 64 D HN 0.291 nan 8.370 nan 0.000 0.488 65 I N 0.470 120.972 120.570 -0.112 0.000 2.202 65 I HA -0.188 3.975 4.170 -0.012 0.000 0.242 65 I C 2.255 178.317 176.117 -0.091 0.000 1.091 65 I CA 0.543 61.790 61.300 -0.088 0.000 1.368 65 I CB -0.761 37.197 38.000 -0.070 0.000 1.058 65 I HN 0.035 nan 8.210 nan 0.000 0.410 66 L N 0.893 122.062 121.223 -0.091 0.000 2.043 66 L HA -0.234 4.099 4.340 -0.012 0.000 0.212 66 L C 2.461 179.230 176.870 -0.167 0.000 1.075 66 L CA 1.834 56.639 54.840 -0.058 0.000 0.752 66 L CB -1.119 40.969 42.059 0.048 0.000 0.891 66 L HN 0.173 nan 8.230 nan 0.000 0.432 67 K N -0.757 119.407 120.400 -0.395 0.000 2.148 67 K HA -0.142 4.171 4.320 -0.012 0.000 0.204 67 K C 1.968 178.447 176.600 -0.203 0.000 1.050 67 K CA 0.985 56.980 56.287 -0.486 0.000 0.942 67 K CB 0.020 32.205 32.500 -0.525 0.000 0.724 67 K HN 0.363 nan 8.250 nan 0.000 0.446 68 E N -1.427 118.690 120.200 -0.138 0.000 2.204 68 E HA -0.080 4.263 4.350 -0.012 0.000 0.194 68 E C 0.791 177.364 176.600 -0.045 0.000 0.989 68 E CA 0.912 57.266 56.400 -0.077 0.000 0.824 68 E CB 0.235 29.897 29.700 -0.063 0.000 0.756 68 E HN 0.532 nan 8.360 nan 0.000 0.477 69 G N 0.421 109.200 108.800 -0.036 0.000 2.198 69 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.156 69 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.156 69 G C 0.364 175.267 174.900 0.005 0.000 1.012 69 G CA -0.366 44.734 45.100 -0.000 0.000 0.692 69 G HN 0.446 nan 8.290 nan 0.000 0.492 70 G N 0.344 109.140 108.800 -0.007 0.000 2.569 70 G HA2 0.504 4.457 3.960 -0.012 0.000 0.249 70 G HA3 0.504 4.457 3.960 -0.012 0.000 0.249 70 G C 0.417 175.327 174.900 0.016 0.000 1.216 70 G CA 0.435 45.534 45.100 -0.002 0.000 0.845 70 G HN 0.906 nan 8.290 nan 0.000 0.568 71 N N -0.511 118.200 118.700 0.018 0.000 2.405 71 N HA 0.421 5.154 4.740 -0.012 0.000 0.269 71 N C 1.393 176.917 175.510 0.023 0.000 1.249 71 N CA 0.054 53.120 53.050 0.027 0.000 0.974 71 N CB 0.830 39.336 38.487 0.032 0.000 1.204 71 N HN 0.452 nan 8.380 nan 0.000 0.565 72 A N 0.021 122.855 122.820 0.025 0.000 1.917 72 A HA -0.128 4.185 4.320 -0.012 0.000 0.219 72 A C 2.129 179.719 177.584 0.010 0.000 1.182 72 A CA 2.018 54.067 52.037 0.020 0.000 0.633 72 A CB -1.162 17.847 19.000 0.015 0.000 0.819 72 A HN 0.462 nan 8.150 nan 0.000 0.448 73 V N 0.517 120.440 119.914 0.015 0.000 2.343 73 V HA -0.242 3.871 4.120 -0.012 0.000 0.247 73 V C 2.197 178.285 176.094 -0.010 0.000 1.051 73 V CA 2.247 64.556 62.300 0.014 0.000 1.036 73 V CB -0.782 31.082 31.823 0.069 0.000 0.654 73 V HN 0.533 nan 8.190 nan 0.000 0.451 74 D N 0.576 120.975 120.400 -0.002 0.000 2.116 74 D HA -0.197 4.436 4.640 -0.012 0.000 0.193 74 D C 2.192 178.464 176.300 -0.047 0.000 0.998 74 D CA 1.918 55.905 54.000 -0.022 0.000 0.836 74 D CB -0.271 40.521 40.800 -0.014 0.000 0.951 74 D HN 0.477 nan 8.370 nan 0.000 0.449 75 A N 0.949 123.748 122.820 -0.035 0.000 1.929 75 A HA 0.066 4.379 4.320 -0.012 0.000 0.216 75 A C 2.328 179.867 177.584 -0.076 0.000 1.176 75 A CA 1.947 53.955 52.037 -0.050 0.000 0.628 75 A CB -0.609 18.377 19.000 -0.023 0.000 0.816 75 A HN 0.232 nan 8.150 nan 0.000 0.444 76 A N -0.275 122.520 122.820 -0.040 0.000 1.908 76 A HA -0.046 4.267 4.320 -0.012 0.000 0.218 76 A C 2.218 179.682 177.584 -0.201 0.000 1.181 76 A CA 1.921 53.968 52.037 0.017 0.000 0.627 76 A CB -1.025 18.004 19.000 0.049 0.000 0.818 76 A HN 0.414 nan 8.150 nan 0.000 0.445 77 V N -0.087 119.641 119.914 -0.310 0.000 2.287 77 V HA -0.273 3.840 4.120 -0.012 0.000 0.248 77 V C 3.052 179.008 176.094 -0.231 0.000 1.053 77 V CA 2.028 64.017 62.300 -0.519 0.000 1.027 77 V CB -1.391 30.280 31.823 -0.253 0.000 0.646 77 V HN 0.626 nan 8.190 nan 0.000 0.447 78 A N -0.274 122.468 122.820 -0.129 0.000 1.902 78 A HA -0.163 4.150 4.320 -0.012 0.000 0.217 78 A C 2.404 179.925 177.584 -0.105 0.000 1.181 78 A CA 2.110 54.106 52.037 -0.067 0.000 0.623 78 A CB -0.702 18.250 19.000 -0.080 0.000 0.818 78 A HN 0.341 nan 8.150 nan 0.000 0.443 79 V N -0.191 119.572 119.914 -0.251 0.000 2.343 79 V HA -0.169 3.944 4.120 -0.012 0.000 0.247 79 V C 2.794 178.617 176.094 -0.452 0.000 1.051 79 V CA 1.952 63.996 62.300 -0.428 0.000 1.036 79 V CB -1.328 30.054 31.823 -0.735 0.000 0.654 79 V HN 0.620 nan 8.190 nan 0.000 0.451 80 G N -1.842 106.690 108.800 -0.446 0.000 2.422 80 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.218 80 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.218 80 G C 1.495 176.505 174.900 0.185 0.000 1.146 80 G CA 0.755 45.745 45.100 -0.183 0.000 0.769 80 G HN 0.521 nan 8.290 nan 0.000 0.547 81 Y N 1.041 121.395 120.300 0.090 0.000 2.263 81 Y HA 0.121 4.664 4.550 -0.011 0.000 0.292 81 Y C 3.113 179.079 175.900 0.110 0.000 1.130 81 Y CA 0.859 59.065 58.100 0.178 0.000 1.179 81 Y CB -0.036 38.497 38.460 0.121 0.000 0.998 81 Y HN 0.260 nan 8.280 nan 0.000 0.532 82 A N -0.389 122.528 122.820 0.162 0.000 1.902 82 A HA -0.169 4.144 4.320 -0.012 0.000 0.217 82 A C 2.015 179.628 177.584 0.049 0.000 1.181 82 A CA 1.432 53.503 52.037 0.057 0.000 0.623 82 A CB -0.885 18.089 19.000 -0.044 0.000 0.818 82 A HN 0.348 nan 8.150 nan 0.000 0.443 83 L N -0.403 120.864 121.223 0.072 0.000 2.131 83 L HA -0.078 4.255 4.340 -0.012 0.000 0.210 83 L C 2.887 179.889 176.870 0.220 0.000 1.092 83 L CA 1.597 56.526 54.840 0.149 0.000 0.759 83 L CB -1.267 40.927 42.059 0.225 0.000 0.903 83 L HN 0.424 nan 8.230 nan 0.000 0.435 84 A N -1.276 121.688 122.820 0.241 0.000 1.978 84 A HA -0.152 4.162 4.320 -0.012 0.000 0.220 84 A C 2.317 180.031 177.584 0.216 0.000 1.170 84 A CA 1.999 54.159 52.037 0.205 0.000 0.636 84 A CB -0.592 18.524 19.000 0.195 0.000 0.810 84 A HN 0.255 nan 8.150 nan 0.000 0.448 85 V N -0.516 119.518 119.914 0.200 0.000 2.426 85 V HA -0.097 4.016 4.120 -0.012 0.000 0.242 85 V C 2.642 178.866 176.094 0.217 0.000 1.036 85 V CA 2.096 64.526 62.300 0.217 0.000 1.044 85 V CB -0.843 31.076 31.823 0.160 0.000 0.688 85 V HN 0.775 nan 8.190 nan 0.000 0.462 86 T N -3.375 111.189 114.554 0.017 0.000 3.069 86 T HA 0.070 4.413 4.350 -0.012 0.000 0.252 86 T C 0.704 175.520 174.700 0.194 0.000 1.053 86 T CA 0.373 62.375 62.100 -0.164 0.000 0.964 86 T CB -0.210 68.300 68.868 -0.598 0.000 1.005 86 T HN 0.484 nan 8.240 nan 0.000 0.532 87 H N 1.487 120.625 119.070 0.115 0.000 2.616 87 H HA 0.380 4.929 4.556 -0.012 0.000 0.229 87 H C -2.268 173.129 175.328 0.115 0.000 1.418 87 H CA -2.043 54.074 56.048 0.115 0.000 1.248 87 H CB 1.201 31.001 29.762 0.063 0.000 1.822 87 H HN 0.028 nan 8.280 nan 0.000 0.522 88 P HA -0.155 nan 4.420 nan 0.000 0.228 88 P C 1.060 178.318 177.300 -0.070 0.000 1.151 88 P CA 0.782 63.978 63.100 0.159 0.000 0.770 88 P CB 0.557 32.456 31.700 0.332 0.000 0.786 89 Q N 0.142 119.653 119.800 -0.481 0.000 2.112 89 Q HA -0.136 4.197 4.340 -0.012 0.000 0.206 89 Q C 2.052 177.660 176.000 -0.653 0.000 0.987 89 Q CA 2.779 57.971 55.803 -1.018 0.000 0.858 89 Q CB -0.632 27.490 28.738 -1.026 0.000 0.905 89 Q HN 0.350 nan 8.270 nan 0.000 0.420 90 A N -1.241 121.286 122.820 -0.487 0.000 1.827 90 A HA 0.387 4.700 4.320 -0.012 0.000 0.196 90 A C 1.049 178.437 177.584 -0.327 0.000 1.833 90 A CA 0.199 52.059 52.037 -0.295 0.000 1.363 90 A CB -0.347 18.566 19.000 -0.146 0.000 1.439 90 A HN 0.291 nan 8.150 nan 0.000 0.391 91 G N 1.164 109.868 108.800 -0.160 0.000 2.432 91 G HA2 0.422 4.375 3.960 -0.012 0.000 0.239 91 G HA3 0.422 4.375 3.960 -0.012 0.000 0.239 91 G C -0.383 174.391 174.900 -0.209 0.000 1.291 91 G CA 0.617 45.580 45.100 -0.228 0.000 0.863 91 G HN 1.063 nan 8.290 nan 0.000 0.560 92 N N -0.326 118.230 118.700 -0.239 0.000 2.859 92 N HA 0.273 5.006 4.740 -0.012 0.000 0.250 92 N C -0.135 175.360 175.510 -0.025 0.000 1.341 92 N CA -0.932 52.051 53.050 -0.113 0.000 0.881 92 N CB 1.003 39.359 38.487 -0.218 0.000 1.516 92 N HN 0.214 nan 8.380 nan 0.000 0.503 93 L N -0.738 120.484 121.223 -0.002 0.000 2.672 93 L HA 0.450 4.783 4.340 -0.012 0.000 0.236 93 L C 1.508 178.375 176.870 -0.005 0.000 1.092 93 L CA 0.376 55.185 54.840 -0.052 0.000 0.887 93 L CB 0.388 42.523 42.059 0.126 0.000 1.168 93 L HN 0.913 nan 8.230 nan 0.000 0.502 94 G N -0.167 108.667 108.800 0.057 0.000 3.337 94 G HA2 0.392 4.345 3.960 -0.012 0.000 0.246 94 G HA3 0.392 4.345 3.960 -0.012 0.000 0.246 94 G C 0.460 175.363 174.900 0.006 0.000 1.131 94 G CA 0.490 45.649 45.100 0.099 0.000 0.773 94 G HN 0.338 nan 8.290 nan 0.000 0.544 95 G N -1.066 107.699 108.800 -0.059 0.000 3.211 95 G HA2 0.708 4.661 3.960 -0.012 0.000 0.167 95 G HA3 0.708 4.661 3.960 -0.012 0.000 0.167 95 G C -0.154 174.714 174.900 -0.054 0.000 1.212 95 G CA -0.125 44.933 45.100 -0.071 0.000 0.928 95 G HN 0.613 nan 8.290 nan 0.000 0.607 96 G N -2.904 105.878 108.800 -0.031 0.000 2.782 96 G HA2 0.793 4.746 3.960 -0.012 0.000 0.304 96 G HA3 0.793 4.746 3.960 -0.012 0.000 0.304 96 G C -0.417 174.417 174.900 -0.110 0.000 1.315 96 G CA 0.237 45.367 45.100 0.050 0.000 0.791 96 G HN 1.934 nan 8.290 nan 0.000 0.519 97 G N -2.038 106.369 108.800 -0.654 0.000 2.333 97 G HA2 0.521 4.474 3.960 -0.012 0.000 0.288 97 G HA3 0.521 4.474 3.960 -0.012 0.000 0.288 97 G C -2.000 171.906 174.900 -1.657 0.000 1.286 97 G CA -0.701 43.773 45.100 -1.043 0.000 0.865 97 G HN 0.728 nan 8.290 nan 0.000 0.506 98 F N 0.100 119.608 119.950 -0.738 0.000 2.538 98 F HA 0.884 5.403 4.527 -0.013 0.000 0.325 98 F C 0.502 176.228 175.800 -0.123 0.000 1.066 98 F CA -1.338 56.385 58.000 -0.462 0.000 0.946 98 F CB 2.323 41.200 39.000 -0.205 0.000 1.199 98 F HN 0.490 nan 8.300 nan 0.000 0.473 99 M N 3.589 123.363 119.600 0.291 0.000 2.271 99 M HA 0.532 5.005 4.480 -0.012 0.000 0.285 99 M C -2.324 174.051 176.300 0.124 0.000 1.059 99 M CA -0.807 54.642 55.300 0.248 0.000 0.940 99 M CB 1.990 34.833 32.600 0.405 0.000 1.636 99 M HN 0.598 nan 8.290 nan 0.000 0.460 100 L N 6.010 127.265 121.223 0.052 0.000 2.322 100 L HA 0.690 5.023 4.340 -0.012 0.000 0.281 100 L C -1.382 175.465 176.870 -0.039 0.000 1.014 100 L CA -0.205 54.636 54.840 0.003 0.000 0.815 100 L CB 1.734 43.801 42.059 0.015 0.000 1.247 100 L HN 0.675 nan 8.230 nan 0.000 0.421 101 I N 4.659 125.168 120.570 -0.102 0.000 2.436 101 I HA 0.503 4.666 4.170 -0.012 0.000 0.289 101 I C -0.452 175.547 176.117 -0.197 0.000 1.010 101 I CA -0.692 60.512 61.300 -0.160 0.000 1.098 101 I CB 1.820 39.654 38.000 -0.277 0.000 1.266 101 I HN 0.529 nan 8.210 nan 0.000 0.434 102 R N 4.531 124.938 120.500 -0.155 0.000 2.437 102 R HA 0.503 4.837 4.340 -0.012 0.000 0.310 102 R C -0.194 176.031 176.300 -0.126 0.000 0.955 102 R CA -0.352 55.645 56.100 -0.172 0.000 0.851 102 R CB 1.688 31.893 30.300 -0.159 0.000 1.161 102 R HN 0.836 nan 8.270 nan 0.000 0.446 103 S N 2.808 118.428 115.700 -0.133 0.000 2.645 103 S HA 0.099 4.562 4.470 -0.012 0.000 0.266 103 S C 1.165 175.738 174.600 -0.046 0.000 1.258 103 S CA -0.503 57.650 58.200 -0.079 0.000 0.990 103 S CB 1.388 64.548 63.200 -0.066 0.000 0.967 103 S HN 0.808 nan 8.310 nan 0.000 0.556 104 K N 1.452 121.840 120.400 -0.021 0.000 2.074 104 K HA -0.243 4.070 4.320 -0.012 0.000 0.209 104 K C 1.376 177.971 176.600 -0.008 0.000 1.048 104 K CA 2.044 58.327 56.287 -0.007 0.000 0.926 104 K CB -0.880 31.621 32.500 0.001 0.000 0.713 104 K HN 0.733 nan 8.250 nan 0.000 0.444 105 N N 0.257 118.950 118.700 -0.012 0.000 2.416 105 N HA -0.001 4.732 4.740 -0.012 0.000 0.177 105 N C 1.321 176.820 175.510 -0.019 0.000 1.036 105 N CA 1.356 54.400 53.050 -0.010 0.000 0.901 105 N CB 0.498 38.982 38.487 -0.004 0.000 0.976 105 N HN 0.557 nan 8.380 nan 0.000 0.444 106 G N -0.594 108.180 108.800 -0.043 0.000 2.672 106 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.197 106 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.197 106 G C -0.509 174.316 174.900 -0.126 0.000 0.995 106 G CA -0.320 44.738 45.100 -0.069 0.000 0.754 106 G HN 0.461 nan 8.290 nan 0.000 0.505 107 N N 1.815 120.452 118.700 -0.105 0.000 2.418 107 N HA 0.217 4.950 4.740 -0.012 0.000 0.277 107 N C -0.735 174.653 175.510 -0.204 0.000 1.317 107 N CA 0.970 53.947 53.050 -0.122 0.000 0.922 107 N CB 0.259 38.704 38.487 -0.071 0.000 1.194 107 N HN 0.155 nan 8.380 nan 0.000 0.485 108 T N 2.495 116.892 114.554 -0.261 0.000 2.779 108 T HA 0.268 4.611 4.350 -0.012 0.000 0.280 108 T C -0.027 174.541 174.700 -0.220 0.000 0.987 108 T CA -0.387 61.512 62.100 -0.336 0.000 0.966 108 T CB 1.803 70.267 68.868 -0.672 0.000 0.933 108 T HN 0.364 nan 8.240 nan 0.000 0.442 109 T N 1.390 115.825 114.554 -0.199 0.000 2.896 109 T HA 0.745 5.088 4.350 -0.012 0.000 0.297 109 T C -1.606 173.040 174.700 -0.089 0.000 1.108 109 T CA -0.548 61.475 62.100 -0.127 0.000 1.004 109 T CB 1.301 70.085 68.868 -0.140 0.000 1.159 109 T HN 0.759 nan 8.240 nan 0.000 0.499 110 A N 3.293 126.090 122.820 -0.038 0.000 2.356 110 A HA 0.811 5.124 4.320 -0.012 0.000 0.310 110 A C -0.974 176.635 177.584 0.041 0.000 1.075 110 A CA -0.630 51.397 52.037 -0.017 0.000 0.746 110 A CB 0.701 19.662 19.000 -0.066 0.000 1.221 110 A HN 0.792 nan 8.150 nan 0.000 0.443 111 I N 2.470 123.111 120.570 0.119 0.000 2.359 111 I HA 0.190 4.354 4.170 -0.012 0.000 0.284 111 I C -0.583 175.703 176.117 0.283 0.000 1.018 111 I CA -0.449 60.986 61.300 0.225 0.000 1.173 111 I CB 1.543 39.734 38.000 0.318 0.000 1.326 111 I HN 0.630 nan 8.210 nan 0.000 0.462 112 D N 7.831 128.343 120.400 0.186 0.000 2.338 112 D HA 0.062 4.695 4.640 -0.012 0.000 0.255 112 D C -0.392 176.114 176.300 0.343 0.000 1.237 112 D CA -0.119 54.004 54.000 0.205 0.000 0.883 112 D CB 0.387 41.236 40.800 0.081 0.000 1.087 112 D HN 0.364 nan 8.370 nan 0.000 0.485 113 F N 2.278 122.405 119.950 0.295 0.000 2.739 113 F HA 0.454 4.974 4.527 -0.011 0.000 0.345 113 F C 0.093 176.028 175.800 0.225 0.000 1.373 113 F CA -1.428 56.733 58.000 0.268 0.000 1.160 113 F CB -0.007 39.084 39.000 0.152 0.000 1.137 113 F HN 0.000 nan 8.300 nan 0.000 0.524 114 R N 1.648 122.263 120.500 0.191 0.000 2.539 114 R HA 0.283 4.616 4.340 -0.012 0.000 0.275 114 R C -0.206 176.224 176.300 0.217 0.000 1.077 114 R CA -0.195 55.960 56.100 0.092 0.000 1.097 114 R CB 0.472 30.896 30.300 0.207 0.000 1.018 114 R HN 0.402 nan 8.270 nan 0.000 0.483 115 E N 3.136 123.396 120.200 0.100 0.000 2.452 115 E HA -0.023 4.320 4.350 -0.012 0.000 0.261 115 E C -0.138 176.591 176.600 0.214 0.000 0.987 115 E CA 0.612 57.081 56.400 0.114 0.000 0.926 115 E CB 0.271 29.994 29.700 0.038 0.000 0.934 115 E HN 0.364 nan 8.360 nan 0.000 0.452 116 M N 1.965 121.747 119.600 0.304 0.000 2.318 116 M HA 0.383 4.856 4.480 -0.012 0.000 0.347 116 M C -0.039 176.368 176.300 0.178 0.000 1.175 116 M CA -0.715 54.749 55.300 0.274 0.000 1.075 116 M CB 1.516 34.345 32.600 0.381 0.000 1.614 116 M HN 0.665 nan 8.290 nan 0.000 0.456 117 A N 5.918 128.818 122.820 0.135 0.000 2.386 117 A HA 0.604 4.917 4.320 -0.012 0.000 0.248 117 A C -2.309 175.335 177.584 0.101 0.000 1.082 117 A CA -0.906 51.192 52.037 0.102 0.000 0.789 117 A CB -0.576 18.475 19.000 0.085 0.000 1.025 117 A HN 0.519 nan 8.150 nan 0.000 0.490 118 P HA 0.417 nan 4.420 nan 0.000 0.284 118 P C -0.693 176.645 177.300 0.063 0.000 1.258 118 P CA -0.313 62.833 63.100 0.077 0.000 0.824 118 P CB 1.251 32.989 31.700 0.063 0.000 1.038 119 A N 1.228 124.084 122.820 0.059 0.000 2.544 119 A HA 0.534 4.847 4.320 -0.012 0.000 0.301 119 A C 0.643 178.251 177.584 0.040 0.000 1.368 119 A CA 0.067 52.132 52.037 0.048 0.000 1.045 119 A CB -1.330 17.697 19.000 0.045 0.000 1.129 119 A HN 0.758 nan 8.150 nan 0.000 0.540 142 H N 1.936 121.009 119.070 0.005 0.000 2.277 142 H HA 0.951 5.500 4.556 -0.012 0.000 0.301 142 H C -0.302 175.024 175.328 -0.003 0.000 1.655 142 H CA -0.032 56.017 56.048 0.001 0.000 1.483 142 H CB 0.248 30.011 29.762 0.002 0.000 1.741 142 H HN 1.097 nan 8.280 nan 0.000 0.712 143 L N -1.581 119.639 121.223 -0.006 0.000 2.540 143 L HA 0.659 4.992 4.340 -0.012 0.000 0.256 143 L C -0.890 175.978 176.870 -0.003 0.000 1.001 143 L CA 0.043 54.876 54.840 -0.012 0.000 0.843 143 L CB 2.313 44.355 42.059 -0.029 0.000 1.436 143 L HN 1.187 nan 8.230 nan 0.000 0.410 144 A N 1.681 124.500 122.820 -0.001 0.000 2.876 144 A HA 0.665 4.978 4.320 -0.012 0.000 0.309 144 A C -1.156 176.435 177.584 0.011 0.000 1.168 144 A CA 0.022 52.065 52.037 0.010 0.000 0.762 144 A CB 0.614 19.622 19.000 0.014 0.000 1.262 144 A HN 0.599 nan 8.150 nan 0.000 0.435 145 S N 0.856 116.564 115.700 0.012 0.000 2.707 145 S HA 0.698 5.161 4.470 -0.012 0.000 0.312 145 S C 0.415 175.033 174.600 0.030 0.000 1.116 145 S CA -0.096 58.113 58.200 0.014 0.000 1.078 145 S CB 1.160 64.361 63.200 0.002 0.000 0.997 145 S HN 1.466 nan 8.310 nan 0.000 0.477 146 G N 2.170 110.994 108.800 0.040 0.000 2.554 146 G HA2 0.378 4.331 3.960 -0.012 0.000 0.238 146 G HA3 0.378 4.331 3.960 -0.012 0.000 0.238 146 G C 0.138 175.075 174.900 0.060 0.000 1.259 146 G CA -0.557 44.580 45.100 0.061 0.000 0.843 146 G HN 0.796 nan 8.290 nan 0.000 0.582 147 T N 3.852 118.463 114.554 0.095 0.000 2.750 147 T HA 0.161 4.504 4.350 -0.012 0.000 0.277 147 T C -2.088 172.583 174.700 -0.048 0.000 0.996 147 T CA -0.250 61.908 62.100 0.096 0.000 1.195 147 T CB 0.451 69.451 68.868 0.219 0.000 0.963 147 T HN 0.280 nan 8.240 nan 0.000 0.516 148 P HA 0.209 nan 4.420 nan 0.000 0.268 148 P C 0.891 177.911 177.300 -0.468 0.000 1.204 148 P CA -0.047 62.961 63.100 -0.152 0.000 0.768 148 P CB 0.554 32.266 31.700 0.020 0.000 0.842 149 G N 1.269 109.830 108.800 -0.398 0.000 2.848 149 G HA2 -0.054 3.899 3.960 -0.012 0.000 0.213 149 G HA3 -0.054 3.899 3.960 -0.012 0.000 0.213 149 G C 1.129 175.930 174.900 -0.164 0.000 1.101 149 G CA 0.165 45.023 45.100 -0.404 0.000 0.778 149 G HN 0.362 nan 8.290 nan 0.000 0.536 150 T N 1.622 116.012 114.554 -0.274 0.000 2.635 150 T HA -0.175 4.168 4.350 -0.012 0.000 0.267 150 T C 2.546 176.584 174.700 -1.103 0.000 1.040 150 T CA 1.665 63.351 62.100 -0.691 0.000 1.156 150 T CB -0.321 68.235 68.868 -0.520 0.000 0.863 150 T HN 0.039 nan 8.240 nan 0.000 0.430 151 V N 1.823 121.277 119.914 -0.766 0.000 2.261 151 V HA -0.166 3.947 4.120 -0.012 0.000 0.246 151 V C 2.947 178.945 176.094 -0.161 0.000 1.047 151 V CA 1.744 63.767 62.300 -0.462 0.000 1.015 151 V CB -1.331 30.212 31.823 -0.466 0.000 0.642 151 V HN 0.557 nan 8.190 nan 0.000 0.446 152 A N 0.487 123.305 122.820 -0.004 0.000 1.978 152 A HA -0.110 4.203 4.320 -0.012 0.000 0.220 152 A C 2.361 179.943 177.584 -0.004 0.000 1.170 152 A CA 1.954 54.015 52.037 0.039 0.000 0.636 152 A CB -1.132 17.876 19.000 0.013 0.000 0.810 152 A HN 0.563 nan 8.150 nan 0.000 0.448 153 G N -1.331 107.365 108.800 -0.175 0.000 2.402 153 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.216 153 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.216 153 G C 1.471 176.237 174.900 -0.222 0.000 1.162 153 G CA 0.906 45.801 45.100 -0.342 0.000 0.777 153 G HN 0.555 nan 8.290 nan 0.000 0.539 154 F N 0.932 120.677 119.950 -0.342 0.000 2.206 154 F HA -0.026 4.494 4.527 -0.012 0.000 0.298 154 F C 3.125 178.909 175.800 -0.026 0.000 1.090 154 F CA 0.507 58.405 58.000 -0.170 0.000 1.323 154 F CB 0.048 39.000 39.000 -0.080 0.000 1.028 154 F HN 0.094 nan 8.300 nan 0.000 0.492 155 S N 1.017 116.828 115.700 0.185 0.000 2.356 155 S HA -0.195 4.268 4.470 -0.012 0.000 0.223 155 S C 2.001 176.647 174.600 0.078 0.000 1.032 155 S CA 0.953 59.229 58.200 0.128 0.000 1.005 155 S CB -0.576 62.689 63.200 0.109 0.000 0.867 155 S HN 0.310 nan 8.310 nan 0.000 0.449 156 L N 1.290 122.553 121.223 0.067 0.000 1.990 156 L HA -0.251 4.082 4.340 -0.012 0.000 0.213 156 L C 2.480 179.386 176.870 0.060 0.000 1.072 156 L CA 1.853 56.722 54.840 0.048 0.000 0.755 156 L CB -0.608 41.495 42.059 0.073 0.000 0.889 156 L HN 0.356 nan 8.230 nan 0.000 0.432 157 A N -0.641 122.264 122.820 0.141 0.000 1.902 157 A HA -0.242 4.071 4.320 -0.012 0.000 0.217 157 A C 2.142 179.819 177.584 0.155 0.000 1.181 157 A CA 2.038 54.212 52.037 0.228 0.000 0.623 157 A CB -0.806 18.316 19.000 0.204 0.000 0.818 157 A HN 0.509 nan 8.150 nan 0.000 0.443 158 L N -0.444 120.834 121.223 0.093 0.000 2.095 158 L HA -0.059 4.274 4.340 -0.012 0.000 0.204 158 L C 1.541 178.415 176.870 0.007 0.000 1.080 158 L CA 2.102 56.974 54.840 0.054 0.000 0.759 158 L CB -0.363 41.730 42.059 0.057 0.000 0.914 158 L HN 0.285 nan 8.230 nan 0.000 0.439 159 D N -0.355 120.037 120.400 -0.013 0.000 2.144 159 D HA -0.149 4.484 4.640 -0.012 0.000 0.200 159 D C 2.092 178.312 176.300 -0.133 0.000 0.978 159 D CA 1.224 55.193 54.000 -0.052 0.000 0.833 159 D CB 0.045 40.822 40.800 -0.038 0.000 0.961 159 D HN 0.363 nan 8.370 nan 0.000 0.470 160 K N -0.776 119.476 120.400 -0.246 0.000 2.067 160 K HA -0.014 4.299 4.320 -0.012 0.000 0.203 160 K C 1.301 177.527 176.600 -0.623 0.000 1.048 160 K CA 0.770 56.716 56.287 -0.569 0.000 0.954 160 K CB 0.142 32.061 32.500 -0.968 0.000 0.737 160 K HN 0.193 nan 8.250 nan 0.000 0.444 161 Y N -0.373 119.932 120.300 0.008 0.000 2.426 161 Y HA 0.276 4.819 4.550 -0.011 0.000 0.249 161 Y C 1.120 177.020 175.900 -0.001 0.000 1.103 161 Y CA -0.599 57.503 58.100 0.003 0.000 1.256 161 Y CB 0.260 38.722 38.460 0.003 0.000 1.208 161 Y HN -0.059 nan 8.280 nan 0.000 0.519 162 G N 0.114 108.972 108.800 0.097 0.000 2.580 162 G HA2 0.371 4.324 3.960 -0.012 0.000 0.278 162 G HA3 0.371 4.324 3.960 -0.012 0.000 0.278 162 G C 0.792 175.709 174.900 0.028 0.000 1.212 162 G CA 0.278 45.412 45.100 0.056 0.000 0.939 162 G HN 0.218 nan 8.290 nan 0.000 0.513 163 T N -2.941 111.623 114.554 0.017 0.000 3.004 163 T HA 0.340 4.683 4.350 -0.012 0.000 0.266 163 T C 0.807 175.505 174.700 -0.003 0.000 0.986 163 T CA -0.111 61.993 62.100 0.007 0.000 0.902 163 T CB 0.048 68.923 68.868 0.010 0.000 1.118 163 T HN 0.266 nan 8.240 nan 0.000 0.522 164 M N 2.982 122.578 119.600 -0.007 0.000 2.423 164 M HA 0.483 4.956 4.480 -0.012 0.000 0.335 164 M C -2.566 173.722 176.300 -0.020 0.000 1.177 164 M CA -2.400 52.890 55.300 -0.017 0.000 1.038 164 M CB 1.698 34.283 32.600 -0.025 0.000 1.641 164 M HN -0.101 nan 8.290 nan 0.000 0.455 165 P HA 0.037 nan 4.420 nan 0.000 0.275 165 P C 0.467 177.743 177.300 -0.041 0.000 1.228 165 P CA -0.378 62.705 63.100 -0.028 0.000 0.786 165 P CB 0.856 32.538 31.700 -0.030 0.000 0.927 166 L N 3.170 124.372 121.223 -0.036 0.000 2.064 166 L HA -0.252 4.081 4.340 -0.012 0.000 0.216 166 L C 2.239 179.041 176.870 -0.115 0.000 1.077 166 L CA 2.171 56.974 54.840 -0.061 0.000 0.766 166 L CB -1.212 40.830 42.059 -0.029 0.000 0.890 166 L HN 0.554 nan 8.230 nan 0.000 0.435 167 N N -1.007 117.637 118.700 -0.093 0.000 2.166 167 N HA -0.242 4.492 4.740 -0.012 0.000 0.186 167 N C 1.710 177.157 175.510 -0.106 0.000 1.019 167 N CA 1.289 54.272 53.050 -0.112 0.000 0.856 167 N CB -0.076 38.356 38.487 -0.092 0.000 0.993 167 N HN 0.343 nan 8.380 nan 0.000 0.426 168 K N 1.006 121.358 120.400 -0.080 0.000 2.097 168 K HA -0.059 4.254 4.320 -0.012 0.000 0.205 168 K C 2.219 178.772 176.600 -0.077 0.000 1.050 168 K CA 1.223 57.471 56.287 -0.065 0.000 0.938 168 K CB -0.594 31.877 32.500 -0.049 0.000 0.718 168 K HN 0.402 nan 8.250 nan 0.000 0.442 169 V N -1.593 118.260 119.914 -0.101 0.000 2.871 169 V HA -0.066 4.047 4.120 -0.012 0.000 0.256 169 V C 2.103 178.087 176.094 -0.184 0.000 1.082 169 V CA 0.941 63.170 62.300 -0.117 0.000 1.105 169 V CB -0.580 31.184 31.823 -0.099 0.000 0.713 169 V HN -0.101 nan 8.190 nan 0.000 0.473 170 V N 0.086 119.835 119.914 -0.276 0.000 2.871 170 V HA -0.130 3.983 4.120 -0.012 0.000 0.256 170 V C 2.623 178.666 176.094 -0.084 0.000 1.082 170 V CA 1.699 63.782 62.300 -0.361 0.000 1.105 170 V CB -0.541 31.009 31.823 -0.455 0.000 0.713 170 V HN 0.576 nan 8.190 nan 0.000 0.473 171 Q N 1.016 120.792 119.800 -0.041 0.000 2.077 171 Q HA -0.171 4.162 4.340 -0.012 0.000 0.206 171 Q C -0.087 175.992 176.000 0.131 0.000 0.989 171 Q CA 2.539 58.388 55.803 0.077 0.000 0.853 171 Q CB -1.520 27.237 28.738 0.032 0.000 0.907 171 Q HN 0.455 nan 8.270 nan 0.000 0.418 172 P HA -0.095 nan 4.420 nan 0.000 0.217 172 P C 0.536 177.866 177.300 0.050 0.000 1.150 172 P CA 1.984 65.105 63.100 0.035 0.000 0.832 172 P CB -0.260 31.437 31.700 -0.005 0.000 0.787 173 A N -1.108 121.762 122.820 0.083 0.000 1.929 173 A HA -0.156 4.157 4.320 -0.012 0.000 0.216 173 A C 2.052 179.729 177.584 0.156 0.000 1.176 173 A CA 1.045 53.155 52.037 0.122 0.000 0.628 173 A CB -1.756 17.365 19.000 0.202 0.000 0.816 173 A HN 0.168 nan 8.150 nan 0.000 0.444 174 F N 1.073 121.047 119.950 0.041 0.000 2.134 174 F HA -0.135 4.385 4.527 -0.012 0.000 0.299 174 F C 2.000 177.827 175.800 0.046 0.000 1.097 174 F CA 2.079 60.105 58.000 0.043 0.000 1.264 174 F CB -0.242 38.765 39.000 0.011 0.000 1.001 174 F HN 0.106 nan 8.300 nan 0.000 0.479 175 K N 0.322 120.599 120.400 -0.205 0.000 2.147 175 K HA -0.138 4.175 4.320 -0.012 0.000 0.205 175 K C 2.116 178.622 176.600 -0.157 0.000 1.049 175 K CA 1.668 57.792 56.287 -0.271 0.000 0.936 175 K CB -0.390 32.066 32.500 -0.075 0.000 0.722 175 K HN 0.376 nan 8.250 nan 0.000 0.446 176 L N 0.182 121.380 121.223 -0.042 0.000 2.156 176 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 176 L C 2.491 179.439 176.870 0.130 0.000 1.095 176 L CA 0.833 55.710 54.840 0.063 0.000 0.770 176 L CB -0.379 41.702 42.059 0.036 0.000 0.914 176 L HN 0.172 nan 8.230 nan 0.000 0.439 177 A N -0.019 122.831 122.820 0.050 0.000 1.854 177 A HA -0.194 4.119 4.320 -0.012 0.000 0.214 177 A C 2.397 179.943 177.584 -0.064 0.000 1.192 177 A CA 1.379 53.444 52.037 0.047 0.000 0.611 177 A CB -0.515 18.528 19.000 0.072 0.000 0.832 177 A HN 0.279 nan 8.150 nan 0.000 0.442 178 R N -0.232 120.133 120.500 -0.226 0.000 2.103 178 R HA -0.195 4.138 4.340 -0.012 0.000 0.234 178 R C 1.261 177.468 176.300 -0.155 0.000 1.132 178 R CA 2.235 58.174 56.100 -0.269 0.000 0.925 178 R CB -0.409 29.549 30.300 -0.570 0.000 0.842 178 R HN 0.464 nan 8.270 nan 0.000 0.430 179 D N -0.803 119.514 120.400 -0.139 0.000 2.323 179 D HA 0.125 4.758 4.640 -0.012 0.000 0.209 179 D C 0.838 177.115 176.300 -0.038 0.000 0.973 179 D CA 1.136 55.090 54.000 -0.077 0.000 0.874 179 D CB 0.237 40.999 40.800 -0.064 0.000 0.930 179 D HN 0.554 nan 8.370 nan 0.000 0.521 180 G N 0.826 109.623 108.800 -0.004 0.000 2.781 180 G HA2 -0.036 3.917 3.960 -0.012 0.000 0.683 180 G HA3 -0.036 3.917 3.960 -0.012 0.000 0.683 180 G C -0.529 174.443 174.900 0.120 0.000 1.390 180 G CA -0.429 44.671 45.100 0.001 0.000 0.850 180 G HN 0.269 nan 8.290 nan 0.000 0.557 181 F N -1.330 118.615 119.950 -0.009 0.000 2.613 181 F HA 0.824 5.343 4.527 -0.012 0.000 0.314 181 F C -0.246 175.562 175.800 0.014 0.000 1.075 181 F CA -2.065 55.938 58.000 0.006 0.000 0.945 181 F CB 1.141 40.154 39.000 0.022 0.000 1.310 181 F HN 0.478 nan 8.300 nan 0.000 0.467 182 I N 3.399 124.047 120.570 0.129 0.000 2.471 182 I HA 0.191 4.354 4.170 -0.012 0.000 0.286 182 I C 0.257 176.437 176.117 0.106 0.000 1.079 182 I CA -0.887 60.434 61.300 0.036 0.000 1.398 182 I CB 0.791 38.827 38.000 0.060 0.000 1.403 182 I HN 0.450 nan 8.210 nan 0.000 0.530 183 V N 7.774 127.684 119.914 -0.008 0.000 2.673 183 V HA 0.027 4.140 4.120 -0.012 0.000 0.303 183 V C 0.622 176.782 176.094 0.110 0.000 1.046 183 V CA -0.392 61.953 62.300 0.074 0.000 1.126 183 V CB 0.131 31.958 31.823 0.006 0.000 0.934 183 V HN 0.953 nan 8.190 nan 0.000 0.487 184 N N 2.562 121.357 118.700 0.159 0.000 2.725 184 N HA 0.258 4.991 4.740 -0.012 0.000 0.312 184 N C 0.316 175.890 175.510 0.108 0.000 1.295 184 N CA -0.711 52.414 53.050 0.124 0.000 0.914 184 N CB 0.498 39.066 38.487 0.134 0.000 1.177 184 N HN 0.446 nan 8.380 nan 0.000 0.601 185 D N -0.424 120.030 120.400 0.090 0.000 2.084 185 D HA -0.068 4.565 4.640 -0.012 0.000 0.194 185 D C 1.780 178.142 176.300 0.103 0.000 0.990 185 D CA 2.481 56.529 54.000 0.080 0.000 0.826 185 D CB -0.346 40.494 40.800 0.066 0.000 0.971 185 D HN 0.641 nan 8.370 nan 0.000 0.453 186 A N 0.666 123.559 122.820 0.123 0.000 1.865 186 A HA -0.170 4.143 4.320 -0.012 0.000 0.217 186 A C 2.157 179.853 177.584 0.186 0.000 1.191 186 A CA 1.037 53.164 52.037 0.152 0.000 0.623 186 A CB -0.947 18.152 19.000 0.166 0.000 0.826 186 A HN 0.263 nan 8.150 nan 0.000 0.444 187 L N -0.916 120.435 121.223 0.214 0.000 2.017 187 L HA -0.184 4.149 4.340 -0.012 0.000 0.208 187 L C 2.998 179.994 176.870 0.211 0.000 1.073 187 L CA 1.526 56.520 54.840 0.255 0.000 0.745 187 L CB -0.592 41.655 42.059 0.313 0.000 0.894 187 L HN 0.463 nan 8.230 nan 0.000 0.432 188 A N -0.200 122.706 122.820 0.144 0.000 1.865 188 A HA -0.295 4.019 4.320 -0.012 0.000 0.217 188 A C 1.800 179.431 177.584 0.080 0.000 1.191 188 A CA 2.235 54.320 52.037 0.080 0.000 0.623 188 A CB -0.789 18.236 19.000 0.041 0.000 0.826 188 A HN 0.460 nan 8.150 nan 0.000 0.444 189 D N -0.046 120.410 120.400 0.092 0.000 2.123 189 D HA -0.110 4.523 4.640 -0.012 0.000 0.196 189 D C 1.371 177.743 176.300 0.119 0.000 0.992 189 D CA 1.429 55.477 54.000 0.080 0.000 0.833 189 D CB -0.252 40.596 40.800 0.079 0.000 0.954 189 D HN 0.384 nan 8.370 nan 0.000 0.455 190 D N -0.485 120.037 120.400 0.202 0.000 2.224 190 D HA -0.023 4.610 4.640 -0.012 0.000 0.205 190 D C 2.207 178.782 176.300 0.458 0.000 0.965 190 D CA 0.209 54.406 54.000 0.328 0.000 0.852 190 D CB -0.055 40.910 40.800 0.273 0.000 0.947 190 D HN 0.228 nan 8.370 nan 0.000 0.494 191 L N 0.446 121.881 121.223 0.353 0.000 2.027 191 L HA -0.140 4.193 4.340 -0.012 0.000 0.206 191 L C 2.453 179.436 176.870 0.188 0.000 1.074 191 L CA 1.084 56.083 54.840 0.265 0.000 0.745 191 L CB -0.175 41.943 42.059 0.098 0.000 0.898 191 L HN -0.062 nan 8.230 nan 0.000 0.433 192 K N -0.818 119.627 120.400 0.075 0.000 2.057 192 K HA -0.159 4.154 4.320 -0.012 0.000 0.207 192 K C 2.021 178.652 176.600 0.051 0.000 1.049 192 K CA 1.835 58.140 56.287 0.030 0.000 0.931 192 K CB 0.013 32.500 32.500 -0.021 0.000 0.714 192 K HN 0.171 nan 8.250 nan 0.000 0.440 193 T N -0.625 113.928 114.554 -0.001 0.000 2.735 193 T HA -0.064 4.279 4.350 -0.012 0.000 0.256 193 T C 1.355 175.935 174.700 -0.200 0.000 1.042 193 T CA 1.280 63.260 62.100 -0.201 0.000 1.147 193 T CB -0.217 68.387 68.868 -0.439 0.000 0.865 193 T HN 0.203 nan 8.240 nan 0.000 0.421 194 Y N 0.529 120.952 120.300 0.206 0.000 2.389 194 Y HA 0.333 4.876 4.550 -0.013 0.000 0.292 194 Y C 2.635 178.707 175.900 0.287 0.000 1.117 194 Y CA 0.066 58.302 58.100 0.226 0.000 1.195 194 Y CB -0.627 37.946 38.460 0.189 0.000 1.076 194 Y HN 0.246 nan 8.280 nan 0.000 0.548 195 G N -1.308 107.787 108.800 0.492 0.000 2.679 195 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.212 195 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.212 195 G C 1.590 176.589 174.900 0.165 0.000 1.137 195 G CA 0.992 46.229 45.100 0.229 0.000 0.787 195 G HN 0.295 nan 8.290 nan 0.000 0.534 196 S N 0.270 116.115 115.700 0.242 0.000 2.395 196 S HA 0.001 4.464 4.470 -0.012 0.000 0.225 196 S C 2.132 176.750 174.600 0.030 0.000 1.027 196 S CA 0.984 59.304 58.200 0.200 0.000 0.965 196 S CB 0.028 63.352 63.200 0.207 0.000 0.812 196 S HN 0.395 nan 8.310 nan 0.000 0.482 197 E N 0.385 120.604 120.200 0.032 0.000 2.072 197 E HA 0.026 4.369 4.350 -0.012 0.000 0.190 197 E C 1.797 178.352 176.600 -0.075 0.000 0.982 197 E CA 0.684 57.078 56.400 -0.010 0.000 0.803 197 E CB 0.017 29.735 29.700 0.031 0.000 0.755 197 E HN 0.236 nan 8.360 nan 0.000 0.453 198 V N -0.661 119.217 119.914 -0.061 0.000 3.612 198 V HA 0.074 4.187 4.120 -0.012 0.000 0.268 198 V C 1.036 177.068 176.094 -0.103 0.000 1.365 198 V CA 0.193 62.465 62.300 -0.048 0.000 1.044 198 V CB 0.326 32.186 31.823 0.062 0.000 0.820 198 V HN 0.137 nan 8.190 nan 0.000 0.444 199 L N 1.237 122.304 121.223 -0.260 0.000 2.102 199 L HA 0.166 4.499 4.340 -0.012 0.000 0.202 199 L C -0.477 176.065 176.870 -0.547 0.000 1.076 199 L CA 2.205 56.811 54.840 -0.389 0.000 0.761 199 L CB -1.489 40.236 42.059 -0.557 0.000 0.921 199 L HN 0.280 nan 8.230 nan 0.000 0.444 200 P HA 0.004 nan 4.420 nan 0.000 0.236 200 P C 0.665 177.666 177.300 -0.497 0.000 1.177 200 P CA 0.803 63.374 63.100 -0.882 0.000 0.773 200 P CB 0.003 31.058 31.700 -1.074 0.000 0.878 201 N N -0.941 117.460 118.700 -0.498 0.000 2.461 201 N HA -0.037 4.696 4.740 -0.012 0.000 0.188 201 N C -0.196 174.957 175.510 -0.594 0.000 1.134 201 N CA 0.479 53.227 53.050 -0.505 0.000 0.878 201 N CB -0.527 37.646 38.487 -0.524 0.000 0.972 201 N HN 0.421 nan 8.380 nan 0.000 0.456 202 H N -0.758 118.223 119.070 -0.149 0.000 2.646 202 H HA 0.235 4.784 4.556 -0.012 0.000 0.328 202 H C 0.459 175.732 175.328 -0.092 0.000 0.998 202 H CA -0.628 55.360 56.048 -0.100 0.000 1.225 202 H CB 1.858 31.572 29.762 -0.081 0.000 1.457 202 H HN -0.248 nan 8.280 nan 0.000 0.505 203 E N 2.025 122.248 120.200 0.038 0.000 2.070 203 E HA -0.228 4.115 4.350 -0.012 0.000 0.197 203 E C 1.836 178.445 176.600 0.014 0.000 1.004 203 E CA 1.690 58.093 56.400 0.004 0.000 0.805 203 E CB -0.003 29.700 29.700 0.005 0.000 0.744 203 E HN 0.748 nan 8.360 nan 0.000 0.451 204 N N -0.210 118.509 118.700 0.031 0.000 2.216 204 N HA -0.065 4.668 4.740 -0.012 0.000 0.183 204 N C 1.664 177.206 175.510 0.055 0.000 1.017 204 N CA 1.539 54.607 53.050 0.029 0.000 0.861 204 N CB -0.712 37.787 38.487 0.020 0.000 0.986 204 N HN -0.043 nan 8.380 nan 0.000 0.428 205 S N 1.189 116.940 115.700 0.085 0.000 2.348 205 S HA -0.172 4.291 4.470 -0.012 0.000 0.221 205 S C 1.747 176.434 174.600 0.143 0.000 1.033 205 S CA 1.510 59.803 58.200 0.155 0.000 1.010 205 S CB -0.395 62.864 63.200 0.098 0.000 0.891 205 S HN 0.541 nan 8.310 nan 0.000 0.442 206 K N 2.026 122.426 120.400 0.000 0.000 2.015 206 K HA -0.221 4.092 4.320 -0.012 0.000 0.220 206 K C 2.087 178.744 176.600 0.096 0.000 1.055 206 K CA 1.804 58.073 56.287 -0.031 0.000 0.951 206 K CB -0.763 31.682 32.500 -0.092 0.000 0.725 206 K HN 0.261 nan 8.250 nan 0.000 0.449 207 A N 0.500 123.346 122.820 0.044 0.000 1.986 207 A HA -0.164 4.149 4.320 -0.012 0.000 0.220 207 A C 2.055 179.625 177.584 -0.023 0.000 1.171 207 A CA 1.857 53.906 52.037 0.020 0.000 0.640 207 A CB -0.639 18.360 19.000 -0.001 0.000 0.811 207 A HN 0.397 nan 8.150 nan 0.000 0.451 208 I N -2.322 118.204 120.570 -0.073 0.000 2.235 208 I HA -0.032 4.131 4.170 -0.012 0.000 0.241 208 I C 1.925 177.807 176.117 -0.393 0.000 1.085 208 I CA 1.215 62.318 61.300 -0.328 0.000 1.378 208 I CB -1.631 36.020 38.000 -0.583 0.000 1.076 208 I HN 0.308 nan 8.210 nan 0.000 0.415 209 F N -1.458 118.559 119.950 0.111 0.000 2.714 209 F HA 0.143 4.663 4.527 -0.011 0.000 0.294 209 F C 1.227 177.255 175.800 0.380 0.000 1.120 209 F CA -0.250 57.863 58.000 0.189 0.000 1.398 209 F CB 0.028 39.121 39.000 0.155 0.000 1.120 209 F HN -0.025 nan 8.300 nan 0.000 0.589 210 W N 2.046 123.376 121.300 0.050 0.000 2.578 210 W HA 0.439 5.091 4.660 -0.012 0.000 0.346 210 W C -0.324 176.182 176.519 -0.022 0.000 1.075 210 W CA -0.978 56.374 57.345 0.011 0.000 1.233 210 W CB 1.747 31.212 29.460 0.007 0.000 1.358 210 W HN -0.323 nan 8.180 nan 0.000 0.574 211 K N 1.430 121.858 120.400 0.046 0.000 2.553 211 K HA 0.209 4.522 4.320 -0.012 0.000 0.250 211 K C -0.573 176.019 176.600 -0.012 0.000 0.953 211 K CA -0.480 55.815 56.287 0.013 0.000 0.800 211 K CB 1.615 34.093 32.500 -0.038 0.000 1.243 211 K HN 0.666 nan 8.250 nan 0.000 0.435 212 E N 2.077 122.291 120.200 0.023 0.000 2.297 212 E HA -0.280 4.063 4.350 -0.012 0.000 0.228 212 E C 0.576 177.191 176.600 0.025 0.000 1.213 212 E CA 0.746 57.154 56.400 0.014 0.000 0.712 212 E CB -1.833 27.859 29.700 -0.014 0.000 1.202 212 E HN 1.237 nan 8.360 nan 0.000 0.376 213 G N -0.660 108.200 108.800 0.100 0.000 2.205 213 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.261 213 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.261 213 G C 0.080 175.069 174.900 0.148 0.000 0.980 213 G CA 0.839 46.034 45.100 0.158 0.000 0.632 213 G HN 0.317 nan 8.290 nan 0.000 0.533 214 E N 0.518 120.645 120.200 -0.122 0.000 2.336 214 E HA 0.467 4.810 4.350 -0.012 0.000 0.267 214 E C -2.649 173.203 176.600 -1.247 0.000 0.906 214 E CA -1.883 54.240 56.400 -0.463 0.000 0.781 214 E CB 2.458 31.995 29.700 -0.271 0.000 1.261 214 E HN 0.111 nan 8.360 nan 0.000 0.436 215 P HA 0.078 nan 4.420 nan 0.000 0.269 215 P C 0.124 176.993 177.300 -0.718 0.000 1.209 215 P CA -0.043 61.993 63.100 -1.774 0.000 0.776 215 P CB 0.563 31.462 31.700 -1.334 0.000 0.876 216 L N 2.238 123.199 121.223 -0.436 0.000 2.506 216 L HA 0.076 4.409 4.340 -0.012 0.000 0.281 216 L C 1.342 178.106 176.870 -0.178 0.000 1.228 216 L CA 0.591 55.299 54.840 -0.220 0.000 0.850 216 L CB -0.426 41.564 42.059 -0.115 0.000 1.110 216 L HN 0.320 nan 8.230 nan 0.000 0.496 217 K N 1.573 121.897 120.400 -0.127 0.000 2.346 217 K HA 0.379 4.692 4.320 -0.012 0.000 0.238 217 K C -0.833 175.740 176.600 -0.045 0.000 1.039 217 K CA -1.260 54.977 56.287 -0.084 0.000 0.861 217 K CB 1.378 33.825 32.500 -0.087 0.000 1.278 217 K HN 0.302 nan 8.250 nan 0.000 0.460 218 K N 0.227 120.616 120.400 -0.018 0.000 2.511 218 K HA -0.063 4.250 4.320 -0.012 0.000 0.280 218 K C 0.714 177.309 176.600 -0.009 0.000 1.008 218 K CA 1.682 57.971 56.287 0.003 0.000 1.050 218 K CB -0.306 32.202 32.500 0.014 0.000 0.889 218 K HN 0.793 nan 8.250 nan 0.000 0.484 219 G N 3.101 111.899 108.800 -0.003 0.000 2.279 219 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.223 219 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.223 219 G C -0.294 174.587 174.900 -0.032 0.000 1.015 219 G CA 0.104 45.197 45.100 -0.011 0.000 0.621 219 G HN 0.710 nan 8.290 nan 0.000 0.506 220 D N 1.417 121.786 120.400 -0.051 0.000 2.357 220 D HA 0.485 5.118 4.640 -0.012 0.000 0.242 220 D C 0.398 176.630 176.300 -0.113 0.000 1.153 220 D CA 0.747 54.700 54.000 -0.079 0.000 0.918 220 D CB 0.850 41.594 40.800 -0.094 0.000 1.181 220 D HN 0.133 nan 8.370 nan 0.000 0.435 221 T N 1.699 116.175 114.554 -0.131 0.000 2.743 221 T HA 0.275 4.618 4.350 -0.012 0.000 0.292 221 T C 0.068 174.613 174.700 -0.258 0.000 0.972 221 T CA -0.636 61.356 62.100 -0.181 0.000 0.967 221 T CB 0.536 69.332 68.868 -0.120 0.000 0.926 221 T HN 0.090 nan 8.240 nan 0.000 0.459 222 L N 6.556 127.506 121.223 -0.456 0.000 2.312 222 L HA 0.437 4.770 4.340 -0.012 0.000 0.287 222 L C -0.527 176.098 176.870 -0.407 0.000 1.091 222 L CA -0.177 54.376 54.840 -0.479 0.000 0.846 222 L CB 0.010 41.699 42.059 -0.616 0.000 1.219 222 L HN 0.386 nan 8.230 nan 0.000 0.439 223 V N 5.385 125.153 119.914 -0.242 0.000 2.509 223 V HA 0.373 4.486 4.120 -0.012 0.000 0.284 223 V C 0.140 176.141 176.094 -0.155 0.000 1.047 223 V CA -0.463 61.744 62.300 -0.154 0.000 0.952 223 V CB 1.331 33.084 31.823 -0.116 0.000 0.988 223 V HN 0.723 nan 8.190 nan 0.000 0.469 224 Q N 2.488 122.234 119.800 -0.091 0.000 2.907 224 Q HA 0.462 4.795 4.340 -0.012 0.000 0.262 224 Q C 0.812 176.793 176.000 -0.033 0.000 0.997 224 Q CA -0.216 55.538 55.803 -0.082 0.000 0.797 224 Q CB 1.493 30.216 28.738 -0.024 0.000 1.228 224 Q HN 0.936 nan 8.270 nan 0.000 0.466 225 A N 1.609 124.402 122.820 -0.044 0.000 1.898 225 A HA -0.184 4.129 4.320 -0.012 0.000 0.216 225 A C 1.574 179.170 177.584 0.021 0.000 1.181 225 A CA 1.411 53.439 52.037 -0.015 0.000 0.620 225 A CB -0.060 18.926 19.000 -0.023 0.000 0.819 225 A HN 0.472 nan 8.150 nan 0.000 0.442 226 N N -0.182 118.524 118.700 0.011 0.000 2.166 226 N HA -0.128 4.605 4.740 -0.012 0.000 0.186 226 N C 1.500 177.048 175.510 0.062 0.000 1.019 226 N CA 1.310 54.377 53.050 0.029 0.000 0.856 226 N CB -0.506 37.988 38.487 0.012 0.000 0.993 226 N HN 0.394 nan 8.380 nan 0.000 0.426 227 L N 0.966 122.234 121.223 0.074 0.000 2.056 227 L HA 0.037 4.370 4.340 -0.012 0.000 0.207 227 L C 2.034 179.007 176.870 0.172 0.000 1.078 227 L CA 1.409 56.323 54.840 0.124 0.000 0.749 227 L CB -1.113 41.028 42.059 0.137 0.000 0.901 227 L HN 0.138 nan 8.230 nan 0.000 0.433 228 A N -0.500 122.412 122.820 0.154 0.000 1.903 228 A HA -0.352 3.961 4.320 -0.012 0.000 0.219 228 A C 2.404 180.205 177.584 0.362 0.000 1.191 228 A CA 2.398 54.585 52.037 0.249 0.000 0.638 228 A CB -0.701 18.348 19.000 0.081 0.000 0.823 228 A HN 0.435 nan 8.150 nan 0.000 0.451 229 K N -0.139 120.387 120.400 0.210 0.000 2.026 229 K HA -0.051 4.262 4.320 -0.012 0.000 0.208 229 K C 2.338 179.006 176.600 0.114 0.000 1.048 229 K CA 1.687 58.064 56.287 0.149 0.000 0.929 229 K CB -0.369 32.184 32.500 0.089 0.000 0.713 229 K HN 0.416 nan 8.250 nan 0.000 0.439 230 S N 0.664 116.434 115.700 0.117 0.000 2.359 230 S HA -0.129 4.334 4.470 -0.012 0.000 0.224 230 S C 1.785 176.473 174.600 0.146 0.000 1.035 230 S CA 1.482 59.749 58.200 0.112 0.000 1.018 230 S CB -0.352 62.919 63.200 0.118 0.000 0.876 230 S HN 0.234 nan 8.310 nan 0.000 0.448 231 L N 1.068 122.410 121.223 0.200 0.000 2.093 231 L HA -0.085 4.249 4.340 -0.012 0.000 0.208 231 L C 2.688 179.572 176.870 0.023 0.000 1.085 231 L CA 1.222 56.180 54.840 0.197 0.000 0.755 231 L CB -0.460 41.788 42.059 0.314 0.000 0.904 231 L HN 0.376 nan 8.230 nan 0.000 0.435 232 E N -0.033 120.143 120.200 -0.040 0.000 2.150 232 E HA -0.207 4.136 4.350 -0.012 0.000 0.193 232 E C 2.306 178.817 176.600 -0.149 0.000 0.985 232 E CA 0.915 57.133 56.400 -0.303 0.000 0.814 232 E CB 0.200 29.719 29.700 -0.302 0.000 0.752 232 E HN 0.340 nan 8.360 nan 0.000 0.466 233 M N 0.298 119.875 119.600 -0.039 0.000 2.123 233 M HA -0.094 4.379 4.480 -0.012 0.000 0.263 233 M C 2.366 178.670 176.300 0.006 0.000 1.069 233 M CA 1.127 56.421 55.300 -0.011 0.000 1.133 233 M CB -0.798 31.813 32.600 0.019 0.000 1.356 233 M HN 0.187 nan 8.290 nan 0.000 0.415 234 I N 0.355 120.951 120.570 0.045 0.000 2.226 234 I HA -0.267 3.896 4.170 -0.012 0.000 0.245 234 I C 2.639 178.760 176.117 0.008 0.000 1.100 234 I CA 1.153 62.501 61.300 0.079 0.000 1.374 234 I CB -0.639 37.466 38.000 0.175 0.000 1.057 234 I HN 0.216 nan 8.210 nan 0.000 0.413 235 A N 0.464 123.245 122.820 -0.065 0.000 1.892 235 A HA -0.279 4.034 4.320 -0.012 0.000 0.218 235 A C 2.248 179.782 177.584 -0.083 0.000 1.188 235 A CA 2.073 54.040 52.037 -0.117 0.000 0.631 235 A CB -0.662 18.216 19.000 -0.204 0.000 0.822 235 A HN 0.451 nan 8.150 nan 0.000 0.447 236 E N -0.681 119.472 120.200 -0.078 0.000 2.015 236 E HA -0.131 4.212 4.350 -0.012 0.000 0.191 236 E C 1.123 177.709 176.600 -0.022 0.000 0.991 236 E CA 1.245 57.611 56.400 -0.056 0.000 0.802 236 E CB -0.080 29.585 29.700 -0.058 0.000 0.759 236 E HN 0.558 nan 8.360 nan 0.000 0.447 237 N N -0.500 118.199 118.700 -0.001 0.000 2.236 237 N HA 0.120 4.853 4.740 -0.012 0.000 0.196 237 N C 0.352 175.887 175.510 0.042 0.000 1.114 237 N CA 0.812 53.874 53.050 0.020 0.000 0.859 237 N CB 1.372 39.876 38.487 0.028 0.000 0.982 237 N HN 0.204 nan 8.380 nan 0.000 0.493 238 G N 1.706 110.533 108.800 0.045 0.000 2.725 238 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.220 238 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.220 238 G C -1.942 173.034 174.900 0.126 0.000 1.357 238 G CA -0.244 44.899 45.100 0.072 0.000 0.866 238 G HN 0.037 nan 8.290 nan 0.000 0.548 239 P HA -0.016 nan 4.420 nan 0.000 0.221 239 P C 0.943 178.447 177.300 0.339 0.000 1.145 239 P CA 1.675 64.929 63.100 0.257 0.000 0.795 239 P CB -0.038 31.805 31.700 0.238 0.000 0.775 240 D N 0.032 120.577 120.400 0.242 0.000 2.221 240 D HA -0.147 4.486 4.640 -0.012 0.000 0.204 240 D C 1.968 178.390 176.300 0.204 0.000 0.982 240 D CA 0.787 54.930 54.000 0.238 0.000 0.857 240 D CB -0.371 40.517 40.800 0.146 0.000 0.934 240 D HN 0.145 nan 8.370 nan 0.000 0.475 241 E N -0.195 120.100 120.200 0.159 0.000 2.097 241 E HA -0.194 4.149 4.350 -0.012 0.000 0.196 241 E C 1.942 178.583 176.600 0.069 0.000 1.000 241 E CA 0.570 57.031 56.400 0.101 0.000 0.804 241 E CB -0.411 29.342 29.700 0.090 0.000 0.740 241 E HN 0.380 nan 8.360 nan 0.000 0.454 242 F N -0.746 119.170 119.950 -0.055 0.000 2.206 242 F HA -0.198 4.322 4.527 -0.012 0.000 0.298 242 F C 1.654 177.217 175.800 -0.396 0.000 1.090 242 F CA 1.185 59.010 58.000 -0.291 0.000 1.323 242 F CB 0.047 38.739 39.000 -0.514 0.000 1.028 242 F HN 0.025 nan 8.300 nan 0.000 0.492 243 Y N -1.192 119.264 120.300 0.260 0.000 2.481 243 Y HA 0.224 4.767 4.550 -0.012 0.000 0.258 243 Y C 1.591 177.552 175.900 0.102 0.000 1.103 243 Y CA 0.330 58.549 58.100 0.199 0.000 1.287 243 Y CB 0.189 38.780 38.460 0.219 0.000 1.108 243 Y HN -0.143 nan 8.280 nan 0.000 0.529 244 K N -1.186 119.325 120.400 0.185 0.000 2.558 244 K HA 0.275 4.588 4.320 -0.012 0.000 0.215 244 K C 0.869 177.504 176.600 0.058 0.000 1.298 244 K CA 0.236 56.592 56.287 0.115 0.000 1.008 244 K CB 1.190 33.763 32.500 0.122 0.000 1.073 244 K HN 0.200 nan 8.250 nan 0.000 0.606 245 G N -0.005 108.816 108.800 0.035 0.000 2.890 245 G HA2 0.076 4.029 3.960 -0.012 0.000 0.189 245 G HA3 0.076 4.029 3.960 -0.012 0.000 0.189 245 G C 0.815 175.697 174.900 -0.031 0.000 1.342 245 G CA -0.101 45.004 45.100 0.009 0.000 1.026 245 G HN -0.098 nan 8.290 nan 0.000 0.579 246 T N 0.639 115.174 114.554 -0.032 0.000 2.699 246 T HA -0.167 4.176 4.350 -0.012 0.000 0.268 246 T C 2.460 177.104 174.700 -0.094 0.000 1.036 246 T CA 1.688 63.759 62.100 -0.047 0.000 1.147 246 T CB -0.271 68.579 68.868 -0.030 0.000 0.862 246 T HN 0.238 nan 8.240 nan 0.000 0.446 247 I N 1.791 122.279 120.570 -0.138 0.000 2.179 247 I HA -0.151 4.012 4.170 -0.012 0.000 0.242 247 I C 2.802 178.718 176.117 -0.335 0.000 1.088 247 I CA 1.243 62.380 61.300 -0.271 0.000 1.357 247 I CB -0.757 37.000 38.000 -0.405 0.000 1.051 247 I HN 0.187 nan 8.210 nan 0.000 0.409 248 A N -0.083 122.573 122.820 -0.274 0.000 1.883 248 A HA -0.313 4.000 4.320 -0.012 0.000 0.217 248 A C 2.372 179.878 177.584 -0.130 0.000 1.186 248 A CA 2.284 54.199 52.037 -0.202 0.000 0.624 248 A CB -0.827 18.127 19.000 -0.077 0.000 0.822 248 A HN 0.494 nan 8.150 nan 0.000 0.444 249 E N -0.681 119.465 120.200 -0.091 0.000 2.106 249 E HA -0.211 4.132 4.350 -0.012 0.000 0.192 249 E C 2.206 178.760 176.600 -0.076 0.000 0.984 249 E CA 1.233 57.596 56.400 -0.063 0.000 0.806 249 E CB -0.137 29.539 29.700 -0.040 0.000 0.750 249 E HN 0.748 nan 8.360 nan 0.000 0.458 250 Q N 0.056 119.795 119.800 -0.101 0.000 2.050 250 Q HA -0.175 4.158 4.340 -0.012 0.000 0.202 250 Q C 2.246 178.178 176.000 -0.114 0.000 0.980 250 Q CA 1.692 57.435 55.803 -0.100 0.000 0.840 250 Q CB -0.086 28.587 28.738 -0.109 0.000 0.898 250 Q HN 0.391 nan 8.270 nan 0.000 0.424 251 I N 0.315 120.786 120.570 -0.165 0.000 2.179 251 I HA -0.301 3.862 4.170 -0.012 0.000 0.242 251 I C 2.398 178.458 176.117 -0.094 0.000 1.088 251 I CA 1.085 62.292 61.300 -0.156 0.000 1.357 251 I CB -0.410 37.451 38.000 -0.233 0.000 1.051 251 I HN 0.183 nan 8.210 nan 0.000 0.409 252 A N 0.194 122.966 122.820 -0.080 0.000 1.902 252 A HA -0.268 4.045 4.320 -0.012 0.000 0.217 252 A C 2.386 179.947 177.584 -0.038 0.000 1.181 252 A CA 2.229 54.240 52.037 -0.044 0.000 0.623 252 A CB -1.109 17.873 19.000 -0.030 0.000 0.818 252 A HN 0.502 nan 8.150 nan 0.000 0.443 253 Q N -1.764 118.010 119.800 -0.044 0.000 2.432 253 Q HA 0.219 4.552 4.340 -0.012 0.000 0.205 253 Q C 1.670 177.647 176.000 -0.038 0.000 0.945 253 Q CA 1.756 57.538 55.803 -0.035 0.000 0.924 253 Q CB -1.176 27.543 28.738 -0.032 0.000 1.016 253 Q HN 0.973 nan 8.270 nan 0.000 0.503 254 E N -0.658 119.513 120.200 -0.049 0.000 2.340 254 E HA 0.276 4.619 4.350 -0.012 0.000 0.194 254 E C 1.800 178.369 176.600 -0.052 0.000 0.996 254 E CA 1.018 57.387 56.400 -0.053 0.000 0.869 254 E CB -0.154 29.507 29.700 -0.064 0.000 0.835 254 E HN 0.597 nan 8.360 nan 0.000 0.493 255 M N 0.449 120.022 119.600 -0.045 0.000 2.156 255 M HA 0.017 4.490 4.480 -0.012 0.000 0.264 255 M C 2.608 178.893 176.300 -0.025 0.000 1.067 255 M CA 2.316 57.595 55.300 -0.035 0.000 1.131 255 M CB -0.065 32.520 32.600 -0.026 0.000 1.368 255 M HN 0.402 nan 8.290 nan 0.000 0.416 256 Q N 0.110 119.897 119.800 -0.022 0.000 2.187 256 Q HA 0.021 4.354 4.340 -0.012 0.000 0.199 256 Q C 2.188 178.179 176.000 -0.015 0.000 0.957 256 Q CA 2.211 58.005 55.803 -0.015 0.000 0.857 256 Q CB -1.414 27.317 28.738 -0.012 0.000 0.929 256 Q HN 0.705 nan 8.270 nan 0.000 0.453 257 K N 1.850 122.238 120.400 -0.020 0.000 1.965 257 K HA -0.131 4.182 4.320 -0.012 0.000 0.218 257 K C 1.507 178.097 176.600 -0.016 0.000 1.048 257 K CA 1.616 57.892 56.287 -0.018 0.000 0.960 257 K CB -1.271 31.215 32.500 -0.023 0.000 0.732 257 K HN 0.957 nan 8.250 nan 0.000 0.444 258 N N -0.848 117.837 118.700 -0.024 0.000 2.386 258 N HA 0.350 5.083 4.740 -0.012 0.000 0.291 258 N C 1.605 177.105 175.510 -0.017 0.000 1.309 258 N CA 0.340 53.378 53.050 -0.021 0.000 0.948 258 N CB -0.659 37.807 38.487 -0.034 0.000 1.083 258 N HN 0.285 nan 8.380 nan 0.000 0.527 259 G N -1.261 107.531 108.800 -0.015 0.000 2.941 259 G HA2 0.191 4.144 3.960 -0.012 0.000 0.206 259 G HA3 0.191 4.144 3.960 -0.012 0.000 0.206 259 G C 0.669 175.563 174.900 -0.009 0.000 1.403 259 G CA 1.019 46.113 45.100 -0.009 0.000 0.805 259 G HN 1.206 nan 8.290 nan 0.000 0.689 260 G N -1.976 106.818 108.800 -0.011 0.000 2.870 260 G HA2 -0.058 3.895 3.960 -0.012 0.000 0.685 260 G HA3 -0.058 3.895 3.960 -0.012 0.000 0.685 260 G C 0.307 175.208 174.900 0.001 0.000 1.556 260 G CA 0.014 45.108 45.100 -0.009 0.000 1.042 260 G HN 0.904 nan 8.290 nan 0.000 0.592 261 L N 1.061 122.289 121.223 0.008 0.000 2.953 261 L HA 0.257 4.590 4.340 -0.012 0.000 0.258 261 L C 1.343 178.229 176.870 0.026 0.000 1.100 261 L CA 0.146 54.997 54.840 0.018 0.000 0.971 261 L CB 0.251 42.324 42.059 0.024 0.000 1.474 261 L HN 0.751 nan 8.230 nan 0.000 0.540 262 I N -0.278 120.309 120.570 0.029 0.000 2.396 262 I HA 0.283 4.446 4.170 -0.012 0.000 0.289 262 I C 0.673 176.812 176.117 0.035 0.000 1.056 262 I CA -0.031 61.295 61.300 0.044 0.000 1.365 262 I CB 0.938 38.974 38.000 0.060 0.000 1.407 262 I HN 0.007 nan 8.210 nan 0.000 0.509 263 T N 2.392 116.973 114.554 0.044 0.000 2.788 263 T HA 0.336 4.679 4.350 -0.012 0.000 0.280 263 T C 0.872 175.601 174.700 0.048 0.000 0.984 263 T CA -0.666 61.457 62.100 0.038 0.000 0.972 263 T CB 0.800 69.691 68.868 0.039 0.000 1.039 263 T HN 0.674 nan 8.240 nan 0.000 0.530 264 K N 0.198 120.622 120.400 0.039 0.000 2.360 264 K HA -0.091 4.222 4.320 -0.012 0.000 0.201 264 K C 2.088 178.734 176.600 0.077 0.000 1.046 264 K CA 0.936 57.252 56.287 0.049 0.000 0.945 264 K CB 0.035 32.555 32.500 0.033 0.000 0.750 264 K HN 0.539 nan 8.250 nan 0.000 0.464 265 E N 1.017 121.258 120.200 0.069 0.000 2.051 265 E HA -0.146 4.197 4.350 -0.012 0.000 0.189 265 E C 1.515 178.174 176.600 0.099 0.000 0.979 265 E CA 0.939 57.384 56.400 0.074 0.000 0.803 265 E CB -0.360 29.374 29.700 0.056 0.000 0.761 265 E HN 0.284 nan 8.360 nan 0.000 0.451 266 D N 1.194 121.657 120.400 0.104 0.000 2.116 266 D HA -0.147 4.486 4.640 -0.012 0.000 0.193 266 D C 2.265 178.691 176.300 0.210 0.000 0.998 266 D CA 0.834 54.917 54.000 0.139 0.000 0.836 266 D CB -0.230 40.645 40.800 0.126 0.000 0.951 266 D HN 0.133 nan 8.370 nan 0.000 0.449 267 L N 0.799 122.151 121.223 0.216 0.000 2.046 267 L HA -0.155 4.178 4.340 -0.012 0.000 0.208 267 L C 2.565 179.672 176.870 0.394 0.000 1.077 267 L CA 1.156 56.203 54.840 0.345 0.000 0.747 267 L CB -0.335 41.863 42.059 0.231 0.000 0.896 267 L HN -0.028 nan 8.230 nan 0.000 0.432 268 A N -0.499 122.463 122.820 0.236 0.000 2.067 268 A HA -0.022 4.291 4.320 -0.012 0.000 0.219 268 A C 2.149 179.806 177.584 0.123 0.000 1.158 268 A CA 1.466 53.610 52.037 0.178 0.000 0.661 268 A CB -0.468 18.603 19.000 0.118 0.000 0.801 268 A HN 0.400 nan 8.150 nan 0.000 0.452 269 A N -2.228 120.670 122.820 0.130 0.000 2.345 269 A HA 0.390 4.703 4.320 -0.012 0.000 0.225 269 A C 0.360 177.973 177.584 0.049 0.000 1.243 269 A CA -0.368 51.713 52.037 0.072 0.000 0.875 269 A CB -0.364 18.677 19.000 0.067 0.000 0.929 269 A HN 0.474 nan 8.150 nan 0.000 0.502 270 Y N 1.428 121.716 120.300 -0.020 0.000 2.316 270 Y HA 0.479 5.021 4.550 -0.012 0.000 0.331 270 Y C -0.228 175.546 175.900 -0.210 0.000 1.083 270 Y CA -0.073 57.982 58.100 -0.075 0.000 1.206 270 Y CB 0.565 39.030 38.460 0.008 0.000 1.195 270 Y HN 0.156 nan 8.280 nan 0.000 0.497 271 K N 4.233 124.110 120.400 -0.872 0.000 2.469 271 K HA 0.770 5.083 4.320 -0.012 0.000 0.254 271 K C -1.184 174.993 176.600 -0.705 0.000 0.939 271 K CA -0.876 55.087 56.287 -0.541 0.000 0.812 271 K CB 1.846 34.178 32.500 -0.280 0.000 1.301 271 K HN 0.617 nan 8.250 nan 0.000 0.433 272 A N 1.256 123.986 122.820 -0.150 0.000 2.304 272 A HA 0.632 4.945 4.320 -0.012 0.000 0.271 272 A C -0.564 177.018 177.584 -0.004 0.000 1.091 272 A CA -0.516 51.554 52.037 0.054 0.000 0.812 272 A CB 0.509 19.648 19.000 0.232 0.000 1.056 272 A HN 0.381 nan 8.150 nan 0.000 0.489 273 V N 1.366 121.310 119.914 0.049 0.000 2.588 273 V HA 0.329 4.442 4.120 -0.012 0.000 0.304 273 V C -0.058 176.072 176.094 0.060 0.000 1.042 273 V CA -0.625 61.689 62.300 0.022 0.000 0.877 273 V CB 1.499 33.314 31.823 -0.013 0.000 0.996 273 V HN 1.029 nan 8.190 nan 0.000 0.425 274 E N 4.041 124.274 120.200 0.054 0.000 2.289 274 E HA 0.510 4.853 4.350 -0.012 0.000 0.278 274 E C -0.455 176.158 176.600 0.023 0.000 1.032 274 E CA -0.382 56.057 56.400 0.064 0.000 0.854 274 E CB 0.814 30.566 29.700 0.086 0.000 1.046 274 E HN 0.568 nan 8.360 nan 0.000 0.409 275 R N 1.931 122.433 120.500 0.003 0.000 2.837 275 R HA 0.359 4.692 4.340 -0.012 0.000 0.271 275 R C -0.900 175.378 176.300 -0.038 0.000 0.993 275 R CA -0.937 55.143 56.100 -0.032 0.000 0.931 275 R CB 1.835 32.091 30.300 -0.073 0.000 1.206 275 R HN 0.420 nan 8.270 nan 0.000 0.474 276 T N 3.661 118.189 114.554 -0.045 0.000 2.779 276 T HA 0.165 4.508 4.350 -0.012 0.000 0.296 276 T C -2.259 172.409 174.700 -0.053 0.000 0.938 276 T CA -1.107 60.971 62.100 -0.038 0.000 1.119 276 T CB 0.575 69.424 68.868 -0.031 0.000 0.891 276 T HN 0.219 nan 8.240 nan 0.000 0.526 277 P HA 0.195 nan 4.420 nan 0.000 0.268 277 P C -0.103 177.192 177.300 -0.008 0.000 1.205 277 P CA -0.568 62.526 63.100 -0.010 0.000 0.771 277 P CB 0.332 32.075 31.700 0.072 0.000 0.858 278 I N 2.192 122.720 120.570 -0.070 0.000 2.618 278 I HA 0.101 4.264 4.170 -0.012 0.000 0.284 278 I C 0.700 176.774 176.117 -0.070 0.000 1.146 278 I CA 1.338 62.575 61.300 -0.104 0.000 1.425 278 I CB 0.094 37.981 38.000 -0.188 0.000 1.383 278 I HN 0.360 nan 8.210 nan 0.000 0.562 279 S N 4.295 119.934 115.700 -0.102 0.000 2.548 279 S HA 0.964 5.427 4.470 -0.012 0.000 0.286 279 S C -0.469 174.015 174.600 -0.194 0.000 1.098 279 S CA -0.533 57.539 58.200 -0.213 0.000 0.930 279 S CB 1.931 65.014 63.200 -0.194 0.000 1.070 279 S HN 0.858 nan 8.310 nan 0.000 0.480 280 G N 0.312 108.969 108.800 -0.239 0.000 2.766 280 G HA2 0.615 4.568 3.960 -0.012 0.000 0.288 280 G HA3 0.615 4.568 3.960 -0.012 0.000 0.288 280 G C -2.148 172.681 174.900 -0.119 0.000 1.408 280 G CA -0.577 44.439 45.100 -0.140 0.000 0.852 280 G HN 0.731 nan 8.290 nan 0.000 0.487 281 D N -0.890 119.491 120.400 -0.032 0.000 2.629 281 D HA 0.444 5.077 4.640 -0.012 0.000 0.250 281 D C -1.880 174.490 176.300 0.117 0.000 1.126 281 D CA -0.424 53.586 54.000 0.017 0.000 0.852 281 D CB 2.289 43.085 40.800 -0.007 0.000 1.335 281 D HN 0.214 nan 8.370 nan 0.000 0.518 282 Y N 4.274 124.567 120.300 -0.013 0.000 2.402 282 Y HA 0.272 4.814 4.550 -0.012 0.000 0.325 282 Y C 0.175 176.104 175.900 0.048 0.000 1.009 282 Y CA -0.629 57.461 58.100 -0.018 0.000 1.278 282 Y CB 0.562 38.982 38.460 -0.067 0.000 1.105 282 Y HN 0.545 nan 8.280 nan 0.000 0.476 283 R N 4.001 124.352 120.500 -0.248 0.000 3.416 283 R HA -0.246 4.087 4.340 -0.012 0.000 0.263 283 R C 1.070 177.393 176.300 0.038 0.000 1.053 283 R CA 1.126 57.127 56.100 -0.164 0.000 0.705 283 R CB -1.734 28.389 30.300 -0.295 0.000 1.124 283 R HN 1.343 nan 8.270 nan 0.000 0.444 284 G N -1.747 107.058 108.800 0.009 0.000 2.205 284 G HA2 -0.379 3.574 3.960 -0.012 0.000 0.261 284 G HA3 -0.379 3.574 3.960 -0.012 0.000 0.261 284 G C 0.076 174.926 174.900 -0.082 0.000 0.980 284 G CA 0.522 45.588 45.100 -0.057 0.000 0.632 284 G HN 0.465 nan 8.290 nan 0.000 0.533 285 Y N 0.515 120.758 120.300 -0.095 0.000 2.301 285 Y HA 0.611 5.155 4.550 -0.010 0.000 0.325 285 Y C 0.861 176.739 175.900 -0.036 0.000 1.203 285 Y CA -0.689 57.370 58.100 -0.068 0.000 1.255 285 Y CB 0.914 39.341 38.460 -0.056 0.000 1.232 285 Y HN 0.126 nan 8.280 nan 0.000 0.501 286 Q N 1.336 121.202 119.800 0.110 0.000 2.256 286 Q HA 0.567 4.900 4.340 -0.012 0.000 0.257 286 Q C -1.370 174.556 176.000 -0.124 0.000 0.936 286 Q CA -0.598 55.165 55.803 -0.067 0.000 0.903 286 Q CB 1.943 30.628 28.738 -0.089 0.000 1.263 286 Q HN 0.431 nan 8.270 nan 0.000 0.440 287 V N 3.451 123.164 119.914 -0.334 0.000 2.443 287 V HA 0.424 4.537 4.120 -0.012 0.000 0.293 287 V C -1.268 174.566 176.094 -0.433 0.000 1.021 287 V CA -0.884 61.281 62.300 -0.226 0.000 0.848 287 V CB 0.443 32.197 31.823 -0.115 0.000 0.998 287 V HN 0.647 nan 8.190 nan 0.000 0.424 288 Y N 2.357 122.663 120.300 0.010 0.000 2.387 288 Y HA 0.789 5.332 4.550 -0.011 0.000 0.336 288 Y C 0.630 176.507 175.900 -0.039 0.000 1.067 288 Y CA -0.215 57.873 58.100 -0.021 0.000 1.114 288 Y CB 2.215 40.666 38.460 -0.014 0.000 1.208 288 Y HN 0.648 nan 8.280 nan 0.000 0.458 289 S N 1.588 117.325 115.700 0.061 0.000 2.752 289 S HA 0.572 5.035 4.470 -0.012 0.000 0.284 289 S C -1.487 173.064 174.600 -0.080 0.000 1.189 289 S CA -0.831 57.360 58.200 -0.016 0.000 0.835 289 S CB 1.025 64.188 63.200 -0.061 0.000 1.192 289 S HN 0.607 nan 8.310 nan 0.000 0.506 290 M N 3.725 123.242 119.600 -0.137 0.000 2.185 290 M HA 0.486 4.959 4.480 -0.012 0.000 0.357 290 M C -2.325 173.767 176.300 -0.348 0.000 1.260 290 M CA -1.745 53.396 55.300 -0.264 0.000 1.124 290 M CB 1.126 33.506 32.600 -0.368 0.000 1.600 290 M HN 0.344 nan 8.290 nan 0.000 0.467 291 P HA 0.303 nan 4.420 nan 0.000 0.275 291 P C -2.752 174.248 177.300 -0.500 0.000 1.266 291 P CA -1.416 61.444 63.100 -0.401 0.000 0.793 291 P CB -0.778 30.745 31.700 -0.294 0.000 1.074 292 P HA -0.020 nan 4.420 nan 0.000 0.261 292 P C -1.871 175.260 177.300 -0.282 0.000 1.165 292 P CA -0.076 62.759 63.100 -0.441 0.000 0.759 292 P CB -0.860 30.622 31.700 -0.364 0.000 0.772 293 P HA 0.058 nan 4.420 nan 0.000 0.254 293 P C -0.075 177.217 177.300 -0.012 0.000 1.494 293 P CA 0.184 63.272 63.100 -0.022 0.000 0.961 293 P CB 0.062 31.856 31.700 0.157 0.000 1.493 294 S N 0.865 116.346 115.700 -0.365 0.000 2.510 294 S HA 0.140 4.603 4.470 -0.012 0.000 0.279 294 S C 1.342 175.844 174.600 -0.163 0.000 1.284 294 S CA -0.090 58.003 58.200 -0.179 0.000 1.059 294 S CB 0.154 63.152 63.200 -0.337 0.000 0.901 294 S HN 0.212 nan 8.310 nan 0.000 0.491 295 S N 3.242 118.994 115.700 0.086 0.000 2.593 295 S HA 0.217 4.680 4.470 -0.012 0.000 0.217 295 S C 1.285 175.993 174.600 0.181 0.000 0.966 295 S CA 0.191 58.533 58.200 0.237 0.000 0.914 295 S CB 0.124 63.550 63.200 0.376 0.000 0.776 295 S HN 0.840 nan 8.310 nan 0.000 0.523 296 G N 0.984 109.810 108.800 0.042 0.000 2.780 296 G HA2 0.401 4.354 3.960 -0.012 0.000 0.198 296 G HA3 0.401 4.354 3.960 -0.012 0.000 0.198 296 G C 1.230 176.102 174.900 -0.048 0.000 1.067 296 G CA 0.254 45.376 45.100 0.036 0.000 0.765 296 G HN 0.504 nan 8.290 nan 0.000 0.581 297 G N 1.949 110.666 108.800 -0.137 0.000 2.631 297 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.219 297 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.219 297 G C 1.745 176.510 174.900 -0.226 0.000 1.214 297 G CA 1.260 46.249 45.100 -0.186 0.000 0.785 297 G HN 0.374 nan 8.290 nan 0.000 0.596 298 I N 0.068 120.421 120.570 -0.362 0.000 2.145 298 I HA -0.260 3.903 4.170 -0.012 0.000 0.244 298 I C 2.500 178.373 176.117 -0.406 0.000 1.075 298 I CA 1.547 62.565 61.300 -0.470 0.000 1.332 298 I CB -0.262 37.266 38.000 -0.786 0.000 1.033 298 I HN 0.287 nan 8.210 nan 0.000 0.410 299 H N -0.381 118.605 119.070 -0.140 0.000 2.535 299 H HA 0.106 4.656 4.556 -0.010 0.000 0.273 299 H C 2.324 177.581 175.328 -0.119 0.000 0.983 299 H CA 0.829 56.812 56.048 -0.108 0.000 1.238 299 H CB 0.268 29.950 29.762 -0.133 0.000 1.412 299 H HN 0.390 nan 8.280 nan 0.000 0.562 300 I N 0.213 120.757 120.570 -0.044 0.000 2.315 300 I HA -0.202 3.961 4.170 -0.012 0.000 0.248 300 I C 2.300 178.351 176.117 -0.111 0.000 1.117 300 I CA 0.575 61.830 61.300 -0.076 0.000 1.404 300 I CB 0.056 38.006 38.000 -0.083 0.000 1.071 300 I HN -0.009 nan 8.210 nan 0.000 0.419 301 V N 0.304 120.145 119.914 -0.122 0.000 2.323 301 V HA -0.296 3.817 4.120 -0.012 0.000 0.244 301 V C 2.415 178.460 176.094 -0.083 0.000 1.041 301 V CA 1.905 64.133 62.300 -0.120 0.000 1.025 301 V CB -0.725 31.018 31.823 -0.132 0.000 0.656 301 V HN 0.506 nan 8.190 nan 0.000 0.451 302 Q N -0.251 119.504 119.800 -0.075 0.000 2.096 302 Q HA -0.225 4.108 4.340 -0.012 0.000 0.204 302 Q C 2.274 178.272 176.000 -0.003 0.000 0.982 302 Q CA 2.012 57.803 55.803 -0.020 0.000 0.850 302 Q CB -0.066 28.683 28.738 0.018 0.000 0.901 302 Q HN 0.509 nan 8.270 nan 0.000 0.422 303 I N 0.827 121.393 120.570 -0.007 0.000 2.252 303 I HA -0.259 3.904 4.170 -0.012 0.000 0.245 303 I C 2.408 178.505 176.117 -0.032 0.000 1.102 303 I CA 1.027 62.324 61.300 -0.005 0.000 1.385 303 I CB -1.200 36.795 38.000 -0.007 0.000 1.064 303 I HN 0.332 nan 8.210 nan 0.000 0.414 304 L N 0.642 121.799 121.223 -0.111 0.000 1.989 304 L HA -0.254 4.079 4.340 -0.012 0.000 0.211 304 L C 2.412 179.327 176.870 0.074 0.000 1.071 304 L CA 1.389 56.103 54.840 -0.211 0.000 0.749 304 L CB -0.752 41.033 42.059 -0.457 0.000 0.890 304 L HN 0.272 nan 8.230 nan 0.000 0.431 305 N N 0.378 119.114 118.700 0.060 0.000 2.060 305 N HA -0.225 4.508 4.740 -0.012 0.000 0.195 305 N C 1.816 177.377 175.510 0.086 0.000 1.028 305 N CA 1.675 54.775 53.050 0.084 0.000 0.861 305 N CB -0.424 38.080 38.487 0.028 0.000 1.029 305 N HN 0.363 nan 8.380 nan 0.000 0.428 306 I N 0.915 121.523 120.570 0.063 0.000 2.179 306 I HA -0.238 3.925 4.170 -0.012 0.000 0.242 306 I C 2.079 178.338 176.117 0.237 0.000 1.088 306 I CA 0.953 62.306 61.300 0.089 0.000 1.357 306 I CB -0.376 37.651 38.000 0.045 0.000 1.051 306 I HN 0.065 nan 8.210 nan 0.000 0.409 307 L N 0.415 121.780 121.223 0.238 0.000 2.265 307 L HA -0.199 4.134 4.340 -0.012 0.000 0.215 307 L C 2.514 179.632 176.870 0.413 0.000 1.117 307 L CA 1.112 56.157 54.840 0.342 0.000 0.782 307 L CB -0.534 41.665 42.059 0.234 0.000 0.914 307 L HN 0.347 nan 8.230 nan 0.000 0.441 308 E N 0.398 120.789 120.200 0.319 0.000 2.204 308 E HA -0.183 4.160 4.350 -0.012 0.000 0.194 308 E C 1.501 178.115 176.600 0.023 0.000 0.989 308 E CA 0.603 57.068 56.400 0.107 0.000 0.824 308 E CB 0.169 29.896 29.700 0.045 0.000 0.756 308 E HN 0.503 nan 8.360 nan 0.000 0.477 309 N N -0.095 118.612 118.700 0.012 0.000 2.609 309 N HA -0.064 4.669 4.740 -0.012 0.000 0.190 309 N C -0.551 174.675 175.510 -0.475 0.000 1.157 309 N CA 0.735 53.641 53.050 -0.240 0.000 0.918 309 N CB 0.101 38.383 38.487 -0.343 0.000 0.978 309 N HN 0.050 nan 8.380 nan 0.000 0.448 310 F N -0.038 119.921 119.950 0.015 0.000 2.538 310 F HA 0.225 4.747 4.527 -0.009 0.000 0.325 310 F C 0.662 176.452 175.800 -0.016 0.000 1.066 310 F CA -1.285 56.739 58.000 0.040 0.000 0.946 310 F CB 1.177 40.251 39.000 0.123 0.000 1.199 310 F HN -0.279 nan 8.300 nan 0.000 0.473 311 D N 2.651 123.123 120.400 0.120 0.000 2.517 311 D HA 0.128 4.761 4.640 -0.012 0.000 0.220 311 D C 1.001 177.172 176.300 -0.216 0.000 1.158 311 D CA 0.078 54.043 54.000 -0.059 0.000 0.992 311 D CB 0.447 41.184 40.800 -0.105 0.000 1.058 311 D HN 0.320 nan 8.370 nan 0.000 0.516 312 M N 1.780 121.346 119.600 -0.057 0.000 2.086 312 M HA -0.145 4.328 4.480 -0.012 0.000 0.261 312 M C 1.980 178.283 176.300 0.005 0.000 1.067 312 M CA 1.066 56.371 55.300 0.009 0.000 1.116 312 M CB -0.849 31.806 32.600 0.092 0.000 1.348 312 M HN 0.288 nan 8.290 nan 0.000 0.407 313 K N 1.312 121.717 120.400 0.009 0.000 2.059 313 K HA -0.164 4.149 4.320 -0.012 0.000 0.212 313 K C 0.651 177.245 176.600 -0.009 0.000 1.050 313 K CA 1.171 57.515 56.287 0.094 0.000 0.927 313 K CB -0.437 32.082 32.500 0.032 0.000 0.714 313 K HN 0.254 nan 8.250 nan 0.000 0.447 314 K N 0.670 120.954 120.400 -0.193 0.000 2.447 314 K HA -0.123 4.190 4.320 -0.012 0.000 0.281 314 K C -1.051 175.215 176.600 -0.557 0.000 1.031 314 K CA 0.404 56.529 56.287 -0.271 0.000 1.019 314 K CB -0.187 32.145 32.500 -0.281 0.000 0.918 314 K HN 0.239 nan 8.250 nan 0.000 0.476 315 Y N -0.990 119.355 120.300 0.074 0.000 2.696 315 Y HA -0.244 4.302 4.550 -0.006 0.000 0.063 315 Y C 0.058 175.985 175.900 0.046 0.000 1.857 315 Y CA 0.046 58.173 58.100 0.045 0.000 1.264 315 Y CB -1.968 36.510 38.460 0.029 0.000 1.915 315 Y HN 0.685 nan 8.280 nan 0.000 0.285 316 G N 2.800 111.655 108.800 0.091 0.000 2.485 316 G HA2 0.315 4.268 3.960 -0.012 0.000 0.260 316 G HA3 0.315 4.268 3.960 -0.012 0.000 0.260 316 G C -0.436 174.116 174.900 -0.579 0.000 1.459 316 G CA -0.560 44.453 45.100 -0.145 0.000 1.060 316 G HN 0.972 nan 8.290 nan 0.000 0.546 317 F N 0.401 119.669 119.950 -1.137 0.000 2.602 317 F HA 0.352 4.874 4.527 -0.007 0.000 0.367 317 F C 1.480 177.151 175.800 -0.215 0.000 1.126 317 F CA 1.469 58.981 58.000 -0.813 0.000 1.321 317 F CB 0.645 39.387 39.000 -0.429 0.000 1.094 317 F HN 0.976 nan 8.300 nan 0.000 0.594 318 G N 2.973 111.250 108.800 -0.871 0.000 2.184 318 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.264 318 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.264 318 G C 0.148 174.923 174.900 -0.208 0.000 0.975 318 G CA 0.356 45.208 45.100 -0.414 0.000 0.642 318 G HN 1.243 nan 8.290 nan 0.000 0.536 319 S N -0.334 115.238 115.700 -0.212 0.000 2.584 319 S HA 0.777 5.240 4.470 -0.012 0.000 0.273 319 S C 1.661 176.104 174.600 -0.262 0.000 1.311 319 S CA 0.416 58.519 58.200 -0.162 0.000 1.034 319 S CB 1.924 65.083 63.200 -0.069 0.000 0.939 319 S HN 1.638 nan 8.310 nan 0.000 0.513 320 A N 2.154 124.830 122.820 -0.242 0.000 1.865 320 A HA -0.129 4.184 4.320 -0.012 0.000 0.217 320 A C 1.846 179.233 177.584 -0.328 0.000 1.191 320 A CA 1.851 53.720 52.037 -0.279 0.000 0.623 320 A CB -1.217 17.660 19.000 -0.205 0.000 0.826 320 A HN 0.910 nan 8.150 nan 0.000 0.444 321 D N 0.057 120.228 120.400 -0.381 0.000 2.127 321 D HA -0.185 4.448 4.640 -0.012 0.000 0.190 321 D C 2.267 178.219 176.300 -0.580 0.000 1.000 321 D CA 2.018 55.671 54.000 -0.578 0.000 0.839 321 D CB -0.613 39.609 40.800 -0.963 0.000 0.955 321 D HN 0.432 nan 8.370 nan 0.000 0.446 322 A N 0.395 122.919 122.820 -0.492 0.000 1.902 322 A HA -0.149 4.164 4.320 -0.012 0.000 0.217 322 A C 2.321 179.845 177.584 -0.099 0.000 1.181 322 A CA 1.562 53.549 52.037 -0.083 0.000 0.623 322 A CB -0.559 18.603 19.000 0.271 0.000 0.818 322 A HN 0.190 nan 8.150 nan 0.000 0.443 323 M N -1.286 118.131 119.600 -0.305 0.000 2.229 323 M HA -0.156 4.317 4.480 -0.012 0.000 0.264 323 M C 2.357 178.464 176.300 -0.321 0.000 1.063 323 M CA 1.771 56.732 55.300 -0.565 0.000 1.114 323 M CB -0.145 31.816 32.600 -1.065 0.000 1.387 323 M HN 0.614 nan 8.290 nan 0.000 0.420 324 Q N 1.138 120.771 119.800 -0.278 0.000 2.046 324 Q HA -0.138 4.195 4.340 -0.012 0.000 0.200 324 Q C 1.729 177.632 176.000 -0.161 0.000 0.975 324 Q CA 1.613 57.296 55.803 -0.200 0.000 0.836 324 Q CB -0.076 28.537 28.738 -0.207 0.000 0.896 324 Q HN 0.361 nan 8.270 nan 0.000 0.428 325 I N 0.393 120.826 120.570 -0.229 0.000 2.076 325 I HA -0.308 3.855 4.170 -0.012 0.000 0.237 325 I C 2.434 178.457 176.117 -0.157 0.000 1.059 325 I CA 1.734 62.834 61.300 -0.333 0.000 1.317 325 I CB -1.388 36.249 38.000 -0.605 0.000 1.037 325 I HN 0.417 nan 8.210 nan 0.000 0.398 326 M N 0.419 120.011 119.600 -0.015 0.000 2.106 326 M HA -0.245 4.228 4.480 -0.012 0.000 0.259 326 M C 2.470 178.854 176.300 0.139 0.000 1.068 326 M CA 2.327 57.692 55.300 0.109 0.000 1.100 326 M CB -0.546 32.217 32.600 0.272 0.000 1.351 326 M HN 0.346 nan 8.290 nan 0.000 0.404 327 A N 0.105 123.047 122.820 0.203 0.000 1.858 327 A HA -0.170 4.143 4.320 -0.012 0.000 0.216 327 A C 2.015 179.573 177.584 -0.043 0.000 1.190 327 A CA 1.624 53.744 52.037 0.139 0.000 0.617 327 A CB -0.634 18.438 19.000 0.120 0.000 0.827 327 A HN 0.418 nan 8.150 nan 0.000 0.443 328 E N -0.066 120.104 120.200 -0.049 0.000 2.077 328 E HA -0.160 4.183 4.350 -0.012 0.000 0.193 328 E C 2.375 179.071 176.600 0.159 0.000 0.989 328 E CA 1.282 57.685 56.400 0.005 0.000 0.800 328 E CB -0.655 29.070 29.700 0.042 0.000 0.746 328 E HN 0.572 nan 8.360 nan 0.000 0.452 329 A N 1.536 124.407 122.820 0.085 0.000 1.858 329 A HA -0.235 4.078 4.320 -0.012 0.000 0.216 329 A C 2.089 179.769 177.584 0.160 0.000 1.190 329 A CA 1.763 53.861 52.037 0.102 0.000 0.617 329 A CB -0.587 18.430 19.000 0.030 0.000 0.827 329 A HN 0.234 nan 8.150 nan 0.000 0.443 330 E N -0.343 119.944 120.200 0.145 0.000 2.049 330 E HA -0.269 4.074 4.350 -0.012 0.000 0.198 330 E C 2.121 178.923 176.600 0.337 0.000 1.007 330 E CA 1.612 58.161 56.400 0.249 0.000 0.809 330 E CB -0.221 29.621 29.700 0.237 0.000 0.749 330 E HN 0.642 nan 8.360 nan 0.000 0.450 331 K N 0.336 120.828 120.400 0.154 0.000 2.034 331 K HA -0.261 4.053 4.320 -0.012 0.000 0.214 331 K C 2.076 178.729 176.600 0.088 0.000 1.051 331 K CA 1.825 58.165 56.287 0.087 0.000 0.931 331 K CB -0.306 32.006 32.500 -0.313 0.000 0.715 331 K HN 0.133 nan 8.250 nan 0.000 0.446 332 Y N 0.300 120.616 120.300 0.028 0.000 2.081 332 Y HA -0.277 4.268 4.550 -0.008 0.000 0.280 332 Y C 2.507 178.399 175.900 -0.014 0.000 1.163 332 Y CA 1.809 59.899 58.100 -0.016 0.000 1.135 332 Y CB -0.560 37.885 38.460 -0.025 0.000 0.970 332 Y HN 0.272 nan 8.280 nan 0.000 0.498 333 A N -0.998 121.943 122.820 0.201 0.000 1.902 333 A HA -0.221 4.092 4.320 -0.012 0.000 0.217 333 A C 1.933 179.496 177.584 -0.037 0.000 1.181 333 A CA 1.614 53.736 52.037 0.140 0.000 0.623 333 A CB -1.295 17.782 19.000 0.128 0.000 0.818 333 A HN 0.563 nan 8.150 nan 0.000 0.443 334 Y N -0.038 120.246 120.300 -0.027 0.000 2.224 334 Y HA -0.128 4.418 4.550 -0.007 0.000 0.289 334 Y C 2.869 178.554 175.900 -0.359 0.000 1.146 334 Y CA 1.036 59.097 58.100 -0.066 0.000 1.182 334 Y CB -0.386 38.163 38.460 0.148 0.000 0.983 334 Y HN 0.344 nan 8.280 nan 0.000 0.524 335 A N -0.090 122.408 122.820 -0.536 0.000 1.933 335 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 335 A C 1.779 178.973 177.584 -0.650 0.000 1.175 335 A CA 2.063 53.313 52.037 -1.311 0.000 0.628 335 A CB -0.561 17.775 19.000 -1.106 0.000 0.814 335 A HN 0.349 nan 8.150 nan 0.000 0.444 336 D N -0.958 119.301 120.400 -0.236 0.000 2.162 336 D HA -0.083 4.550 4.640 -0.012 0.000 0.203 336 D C 2.032 178.380 176.300 0.080 0.000 0.967 336 D CA 1.010 55.008 54.000 -0.003 0.000 0.840 336 D CB -0.341 40.610 40.800 0.252 0.000 0.972 336 D HN 0.505 nan 8.370 nan 0.000 0.482 337 R N 0.771 121.247 120.500 -0.040 0.000 2.152 337 R HA -0.129 4.204 4.340 -0.012 0.000 0.232 337 R C 2.083 178.390 176.300 0.013 0.000 1.117 337 R CA 1.305 57.361 56.100 -0.073 0.000 0.981 337 R CB -0.166 29.768 30.300 -0.609 0.000 0.870 337 R HN 0.047 nan 8.270 nan 0.000 0.451 338 S N 0.569 116.238 115.700 -0.052 0.000 2.387 338 S HA -0.171 4.292 4.470 -0.012 0.000 0.230 338 S C 1.429 175.963 174.600 -0.110 0.000 1.035 338 S CA 1.588 59.797 58.200 0.015 0.000 1.014 338 S CB -0.158 63.089 63.200 0.078 0.000 0.836 338 S HN 0.458 nan 8.310 nan 0.000 0.466 339 E N -0.294 119.719 120.200 -0.311 0.000 2.285 339 E HA -0.058 4.285 4.350 -0.012 0.000 0.194 339 E C 1.341 177.530 176.600 -0.684 0.000 0.997 339 E CA 0.842 56.932 56.400 -0.517 0.000 0.845 339 E CB -0.303 28.979 29.700 -0.697 0.000 0.782 339 E HN 0.839 nan 8.360 nan 0.000 0.491 340 Y N 0.146 120.201 120.300 -0.407 0.000 2.482 340 Y HA 0.249 4.792 4.550 -0.012 0.000 0.270 340 Y C 0.901 176.552 175.900 -0.416 0.000 1.152 340 Y CA -0.150 57.541 58.100 -0.681 0.000 1.292 340 Y CB 0.307 37.760 38.460 -1.678 0.000 1.070 340 Y HN -0.161 nan 8.280 nan 0.000 0.528 350 P HA -0.019 nan 4.420 nan 0.000 0.264 350 P C 0.757 178.153 177.300 0.160 0.000 1.179 350 P CA 0.202 63.383 63.100 0.135 0.000 0.763 350 P CB 0.791 32.532 31.700 0.068 0.000 0.806 351 W N 2.631 123.852 121.300 -0.132 0.000 2.338 351 W HA -0.165 4.487 4.660 -0.013 0.000 0.304 351 W C 1.882 178.180 176.519 -0.370 0.000 1.212 351 W CA 1.494 58.500 57.345 -0.565 0.000 1.264 351 W CB -0.855 28.213 29.460 -0.653 0.000 1.142 351 W HN 0.404 nan 8.180 nan 0.000 0.512 352 Q N -0.076 119.714 119.800 -0.017 0.000 2.152 352 Q HA -0.203 4.130 4.340 -0.012 0.000 0.206 352 Q C 2.320 178.280 176.000 -0.067 0.000 0.985 352 Q CA 2.072 57.812 55.803 -0.105 0.000 0.863 352 Q CB -1.171 27.520 28.738 -0.078 0.000 0.904 352 Q HN 0.328 nan 8.270 nan 0.000 0.422 353 A N 1.975 124.784 122.820 -0.019 0.000 1.927 353 A HA -0.192 4.121 4.320 -0.012 0.000 0.220 353 A C 2.001 179.574 177.584 -0.019 0.000 1.185 353 A CA 1.750 53.774 52.037 -0.023 0.000 0.639 353 A CB -0.998 17.986 19.000 -0.027 0.000 0.820 353 A HN 0.519 nan 8.150 nan 0.000 0.451 354 L N -3.146 118.076 121.223 -0.001 0.000 2.693 354 L HA 0.151 4.484 4.340 -0.012 0.000 0.242 354 L C 1.399 178.321 176.870 0.087 0.000 1.157 354 L CA 1.289 56.188 54.840 0.098 0.000 0.929 354 L CB -1.140 41.029 42.059 0.183 0.000 1.103 354 L HN 0.179 nan 8.230 nan 0.000 0.430 355 T N 0.219 114.766 114.554 -0.013 0.000 3.129 355 T HA -0.005 4.338 4.350 -0.012 0.000 0.251 355 T C 0.956 175.664 174.700 0.014 0.000 1.117 355 T CA -0.074 62.003 62.100 -0.039 0.000 1.034 355 T CB -0.429 68.374 68.868 -0.108 0.000 0.968 355 T HN 0.438 nan 8.240 nan 0.000 0.526 356 N N 1.893 120.632 118.700 0.065 0.000 2.411 356 N HA -0.039 4.694 4.740 -0.012 0.000 0.265 356 N C 1.162 176.725 175.510 0.088 0.000 1.266 356 N CA 0.363 53.461 53.050 0.080 0.000 0.889 356 N CB 0.617 39.170 38.487 0.110 0.000 1.069 356 N HN 0.365 nan 8.380 nan 0.000 0.476 357 K N 3.050 123.475 120.400 0.041 0.000 2.057 357 K HA -0.159 4.154 4.320 -0.012 0.000 0.207 357 K C 1.818 178.428 176.600 0.018 0.000 1.049 357 K CA 1.422 57.721 56.287 0.021 0.000 0.931 357 K CB -0.120 32.383 32.500 0.005 0.000 0.714 357 K HN 0.612 nan 8.250 nan 0.000 0.440 358 A N 1.206 124.048 122.820 0.037 0.000 1.877 358 A HA -0.220 4.093 4.320 -0.012 0.000 0.216 358 A C 2.121 179.742 177.584 0.062 0.000 1.186 358 A CA 1.464 53.522 52.037 0.035 0.000 0.620 358 A CB -0.847 18.178 19.000 0.041 0.000 0.822 358 A HN 0.443 nan 8.150 nan 0.000 0.443 359 Y N 0.828 121.121 120.300 -0.012 0.000 2.274 359 Y HA -0.068 4.475 4.550 -0.012 0.000 0.290 359 Y C 2.512 178.405 175.900 -0.012 0.000 1.145 359 Y CA 0.952 59.047 58.100 -0.007 0.000 1.203 359 Y CB -0.604 37.858 38.460 0.005 0.000 0.984 359 Y HN 0.300 nan 8.280 nan 0.000 0.533 360 A N 0.415 123.110 122.820 -0.208 0.000 1.902 360 A HA -0.194 4.119 4.320 -0.012 0.000 0.217 360 A C 2.212 179.667 177.584 -0.215 0.000 1.181 360 A CA 1.899 53.775 52.037 -0.268 0.000 0.623 360 A CB -0.720 18.222 19.000 -0.097 0.000 0.818 360 A HN 0.432 nan 8.150 nan 0.000 0.443 361 K N 0.998 121.318 120.400 -0.134 0.000 2.063 361 K HA -0.161 4.152 4.320 -0.012 0.000 0.208 361 K C 2.233 178.747 176.600 -0.144 0.000 1.048 361 K CA 2.206 58.421 56.287 -0.121 0.000 0.928 361 K CB -0.511 31.939 32.500 -0.084 0.000 0.713 361 K HN 0.516 nan 8.250 nan 0.000 0.442 362 S N 0.892 116.504 115.700 -0.146 0.000 2.370 362 S HA -0.180 4.283 4.470 -0.012 0.000 0.226 362 S C 2.017 176.498 174.600 -0.198 0.000 1.033 362 S CA 1.480 59.605 58.200 -0.125 0.000 1.011 362 S CB -0.860 62.317 63.200 -0.039 0.000 0.852 362 S HN 0.500 nan 8.310 nan 0.000 0.457 363 I N -0.341 120.022 120.570 -0.344 0.000 2.876 363 I HA 0.276 4.439 4.170 -0.012 0.000 0.264 363 I C 2.652 178.536 176.117 -0.389 0.000 1.204 363 I CA 0.762 61.787 61.300 -0.458 0.000 1.485 363 I CB -0.895 36.733 38.000 -0.620 0.000 1.103 363 I HN 0.356 nan 8.210 nan 0.000 0.446 364 A N 1.874 124.564 122.820 -0.215 0.000 1.933 364 A HA -0.195 4.118 4.320 -0.012 0.000 0.218 364 A C 1.900 179.455 177.584 -0.047 0.000 1.175 364 A CA 2.006 54.018 52.037 -0.042 0.000 0.628 364 A CB -0.611 18.366 19.000 -0.038 0.000 0.814 364 A HN 0.407 nan 8.150 nan 0.000 0.444 365 D N -0.412 119.921 120.400 -0.112 0.000 2.219 365 D HA -0.122 4.511 4.640 -0.012 0.000 0.205 365 D C 2.111 178.380 176.300 -0.052 0.000 0.970 365 D CA 1.155 55.105 54.000 -0.083 0.000 0.851 365 D CB -0.273 40.478 40.800 -0.082 0.000 0.943 365 D HN 0.642 nan 8.370 nan 0.000 0.488 366 Q N -0.006 119.738 119.800 -0.093 0.000 2.137 366 Q HA 0.050 4.383 4.340 -0.012 0.000 0.198 366 Q C 0.780 176.772 176.000 -0.014 0.000 0.960 366 Q CA 0.176 55.941 55.803 -0.063 0.000 0.847 366 Q CB 0.360 29.025 28.738 -0.122 0.000 0.915 366 Q HN 0.301 nan 8.270 nan 0.000 0.448 367 I N 2.591 123.140 120.570 -0.035 0.000 2.821 367 I HA -0.132 4.031 4.170 -0.012 0.000 0.294 367 I C 0.067 176.237 176.117 0.089 0.000 1.210 367 I CA 0.182 61.511 61.300 0.050 0.000 1.430 367 I CB 0.087 38.135 38.000 0.079 0.000 1.356 367 I HN 0.045 nan 8.210 nan 0.000 0.563 368 D N 6.385 126.824 120.400 0.066 0.000 2.303 368 D HA 0.159 4.792 4.640 -0.012 0.000 0.236 368 D C 0.599 176.907 176.300 0.014 0.000 1.068 368 D CA -0.441 53.587 54.000 0.047 0.000 0.830 368 D CB 1.484 42.307 40.800 0.038 0.000 1.109 368 D HN 0.465 nan 8.370 nan 0.000 0.496 369 I N 3.792 124.370 120.570 0.014 0.000 2.454 369 I HA -0.158 4.005 4.170 -0.012 0.000 0.254 369 I C 0.977 177.058 176.117 -0.059 0.000 1.156 369 I CA 1.360 62.636 61.300 -0.041 0.000 1.433 369 I CB 0.068 38.057 38.000 -0.019 0.000 1.082 369 I HN 0.386 nan 8.210 nan 0.000 0.432 370 N N -0.802 117.880 118.700 -0.030 0.000 2.220 370 N HA 0.089 4.822 4.740 -0.012 0.000 0.195 370 N C -0.225 175.269 175.510 -0.027 0.000 1.123 370 N CA -0.071 52.959 53.050 -0.033 0.000 0.874 370 N CB 0.522 38.998 38.487 -0.019 0.000 0.995 370 N HN -0.018 nan 8.380 nan 0.000 0.498 371 K N 1.077 121.467 120.400 -0.017 0.000 2.581 371 K HA 0.499 4.812 4.320 -0.012 0.000 0.249 371 K C -1.365 175.233 176.600 -0.004 0.000 0.966 371 K CA -0.402 55.879 56.287 -0.010 0.000 0.811 371 K CB 1.504 34.006 32.500 0.003 0.000 1.223 371 K HN 0.005 nan 8.250 nan 0.000 0.438 372 A N 4.215 127.026 122.820 -0.014 0.000 2.462 372 A HA 0.322 4.635 4.320 -0.012 0.000 0.243 372 A C -0.556 177.030 177.584 0.004 0.000 1.076 372 A CA -0.110 51.919 52.037 -0.013 0.000 0.773 372 A CB 0.095 19.081 19.000 -0.023 0.000 1.010 372 A HN 0.673 nan 8.150 nan 0.000 0.493 373 K N 2.506 122.912 120.400 0.009 0.000 2.185 373 K HA 0.461 4.774 4.320 -0.012 0.000 0.269 373 K C -3.084 173.509 176.600 -0.013 0.000 0.987 373 K CA -1.963 54.331 56.287 0.011 0.000 0.865 373 K CB 0.952 33.477 32.500 0.043 0.000 1.090 373 K HN 0.250 nan 8.250 nan 0.000 0.450 374 P HA -0.020 nan 4.420 nan 0.000 0.262 374 P C 0.324 177.640 177.300 0.028 0.000 1.182 374 P CA 0.319 63.427 63.100 0.013 0.000 0.761 374 P CB 0.640 32.347 31.700 0.012 0.000 0.795 375 S N 2.052 117.786 115.700 0.057 0.000 2.387 375 S HA -0.180 4.283 4.470 -0.012 0.000 0.230 375 S C 1.910 176.625 174.600 0.192 0.000 1.035 375 S CA 1.976 60.272 58.200 0.160 0.000 1.014 375 S CB -0.738 62.518 63.200 0.093 0.000 0.836 375 S HN 0.686 nan 8.310 nan 0.000 0.466 376 S N 1.612 117.346 115.700 0.057 0.000 2.400 376 S HA -0.124 4.339 4.470 -0.012 0.000 0.232 376 S C 1.558 176.218 174.600 0.100 0.000 1.025 376 S CA 1.097 59.334 58.200 0.062 0.000 0.993 376 S CB -0.428 62.773 63.200 0.003 0.000 0.808 376 S HN 0.551 nan 8.310 nan 0.000 0.478 377 E N 0.492 120.735 120.200 0.072 0.000 2.358 377 E HA 0.121 4.464 4.350 -0.012 0.000 0.195 377 E C 1.612 178.244 176.600 0.054 0.000 1.010 377 E CA 0.524 56.956 56.400 0.055 0.000 0.856 377 E CB -0.204 29.517 29.700 0.036 0.000 0.795 377 E HN 0.549 nan 8.360 nan 0.000 0.504 378 I N 0.470 121.073 120.570 0.055 0.000 2.193 378 I HA -0.098 4.065 4.170 -0.012 0.000 0.240 378 I C 1.332 177.459 176.117 0.016 0.000 1.084 378 I CA 1.337 62.627 61.300 -0.015 0.000 1.365 378 I CB 0.107 37.995 38.000 -0.186 0.000 1.064 378 I HN -0.039 nan 8.210 nan 0.000 0.410 379 R N -0.676 119.902 120.500 0.131 0.000 2.712 379 R HA 0.459 4.792 4.340 -0.012 0.000 0.272 379 R C -2.572 173.945 176.300 0.361 0.000 1.032 379 R CA -0.933 55.246 56.100 0.132 0.000 0.874 379 R CB -0.868 29.364 30.300 -0.113 0.000 1.256 379 R HN -0.242 nan 8.270 nan 0.000 0.468 380 P HA 0.183 nan 4.420 nan 0.000 0.202 380 P C 0.724 178.153 177.300 0.215 0.000 1.149 380 P CA 2.168 65.385 63.100 0.194 0.000 0.931 380 P CB 0.086 31.858 31.700 0.119 0.000 0.762 385 P HA 0.375 nan 4.420 nan 0.000 0.269 385 P C -0.234 177.140 177.300 0.124 0.000 1.215 385 P CA -0.065 63.100 63.100 0.108 0.000 0.780 385 P CB 0.084 31.846 31.700 0.103 0.000 0.898 386 Y N 1.287 121.608 120.300 0.036 0.000 2.890 386 Y HA -0.003 4.540 4.550 -0.012 0.000 0.341 386 Y C 0.486 176.408 175.900 0.037 0.000 1.269 386 Y CA 0.643 58.762 58.100 0.030 0.000 1.517 386 Y CB 0.403 38.875 38.460 0.020 0.000 1.314 386 Y HN 0.465 nan 8.280 nan 0.000 0.622 387 E N 3.281 122.924 120.200 -0.929 0.000 2.321 387 E HA 0.308 4.651 4.350 -0.012 0.000 0.281 387 E C -1.490 174.557 176.600 -0.921 0.000 0.910 387 E CA -0.781 55.198 56.400 -0.703 0.000 0.770 387 E CB 1.298 30.850 29.700 -0.248 0.000 1.225 387 E HN 0.710 nan 8.360 nan 0.000 0.417 388 S N 3.038 118.387 115.700 -0.585 0.000 2.549 388 S HA 0.061 4.524 4.470 -0.012 0.000 0.279 388 S C 1.047 175.529 174.600 -0.197 0.000 1.321 388 S CA -0.576 57.446 58.200 -0.296 0.000 1.054 388 S CB 0.456 63.613 63.200 -0.071 0.000 0.899 388 S HN 0.593 nan 8.310 nan 0.000 0.497 389 N N 0.957 119.572 118.700 -0.142 0.000 2.573 389 N HA -0.109 4.624 4.740 -0.012 0.000 0.187 389 N C 0.227 175.684 175.510 -0.089 0.000 1.107 389 N CA 0.267 53.257 53.050 -0.099 0.000 0.918 389 N CB 0.004 38.450 38.487 -0.068 0.000 0.966 389 N HN 0.493 nan 8.380 nan 0.000 0.448 390 Q N 1.096 120.827 119.800 -0.115 0.000 2.274 390 Q HA 0.616 4.949 4.340 -0.012 0.000 0.256 390 Q C -0.796 175.140 176.000 -0.107 0.000 0.927 390 Q CA -0.408 55.314 55.803 -0.136 0.000 0.939 390 Q CB 1.304 29.906 28.738 -0.227 0.000 1.201 390 Q HN 0.342 nan 8.270 nan 0.000 0.426 391 A N 2.346 125.126 122.820 -0.066 0.000 2.415 391 A HA 0.684 4.997 4.320 -0.012 0.000 0.294 391 A C -1.223 176.406 177.584 0.075 0.000 1.019 391 A CA -0.215 51.809 52.037 -0.022 0.000 0.603 391 A CB 1.027 20.018 19.000 -0.014 0.000 1.382 391 A HN 0.599 nan 8.150 nan 0.000 0.483 392 T N -0.942 113.713 114.554 0.168 0.000 2.956 392 T HA 0.613 4.956 4.350 -0.012 0.000 0.312 392 T C -1.708 173.182 174.700 0.316 0.000 1.151 392 T CA -0.193 62.059 62.100 0.255 0.000 1.024 392 T CB 1.094 70.151 68.868 0.316 0.000 1.140 392 T HN 1.321 nan 8.240 nan 0.000 0.473 393 H N 2.770 121.940 119.070 0.166 0.000 2.495 393 H HA 0.707 5.256 4.556 -0.011 0.000 0.348 393 H C -1.238 174.186 175.328 0.160 0.000 1.113 393 H CA -0.467 55.639 56.048 0.095 0.000 1.195 393 H CB 0.935 30.715 29.762 0.030 0.000 1.521 393 H HN 0.675 nan 8.280 nan 0.000 0.509 394 Y N 0.579 120.543 120.300 -0.561 0.000 2.609 394 Y HA 0.774 5.317 4.550 -0.012 0.000 0.342 394 Y C -1.382 174.275 175.900 -0.405 0.000 1.058 394 Y CA -1.117 56.798 58.100 -0.308 0.000 1.055 394 Y CB 1.398 39.760 38.460 -0.164 0.000 1.292 394 Y HN 0.533 nan 8.280 nan 0.000 0.476 395 S N 0.912 116.646 115.700 0.057 0.000 2.549 395 S HA 0.821 5.284 4.470 -0.012 0.000 0.280 395 S C -1.548 173.111 174.600 0.098 0.000 1.109 395 S CA -0.799 57.433 58.200 0.053 0.000 0.905 395 S CB 2.071 65.356 63.200 0.140 0.000 1.081 395 S HN 0.627 nan 8.310 nan 0.000 0.477 396 V N 2.045 121.998 119.914 0.065 0.000 2.777 396 V HA 0.611 4.724 4.120 -0.012 0.000 0.306 396 V C -1.215 174.903 176.094 0.040 0.000 1.112 396 V CA -0.613 61.724 62.300 0.063 0.000 0.917 396 V CB 1.972 33.837 31.823 0.069 0.000 1.018 396 V HN 0.690 nan 8.190 nan 0.000 0.426 397 V N 3.787 123.724 119.914 0.038 0.000 2.569 397 V HA 0.435 4.548 4.120 -0.012 0.000 0.301 397 V C -0.621 175.490 176.094 0.029 0.000 1.044 397 V CA -0.715 61.600 62.300 0.026 0.000 0.874 397 V CB 2.038 33.873 31.823 0.019 0.000 1.002 397 V HN 1.086 nan 8.190 nan 0.000 0.424 398 D N 4.103 124.521 120.400 0.029 0.000 2.433 398 D HA 0.191 4.824 4.640 -0.012 0.000 0.255 398 D C 1.155 177.460 176.300 0.008 0.000 1.226 398 D CA -0.655 53.369 54.000 0.039 0.000 1.015 398 D CB 0.776 41.604 40.800 0.046 0.000 1.091 398 D HN 0.514 nan 8.370 nan 0.000 0.527 399 K N -0.392 120.012 120.400 0.007 0.000 2.288 399 K HA -0.124 4.189 4.320 -0.012 0.000 0.201 399 K C 0.163 176.752 176.600 -0.019 0.000 1.048 399 K CA 0.940 57.205 56.287 -0.036 0.000 0.956 399 K CB -0.131 32.341 32.500 -0.047 0.000 0.746 399 K HN 0.307 nan 8.250 nan 0.000 0.461 400 D N 0.693 121.094 120.400 0.002 0.000 2.323 400 D HA 0.007 4.640 4.640 -0.012 0.000 0.209 400 D C 1.065 177.367 176.300 0.002 0.000 0.973 400 D CA 1.299 55.301 54.000 0.003 0.000 0.874 400 D CB 0.552 41.359 40.800 0.011 0.000 0.930 400 D HN 0.585 nan 8.370 nan 0.000 0.521 401 G N 0.946 109.747 108.800 0.002 0.000 2.163 401 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.213 401 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.213 401 G C 0.122 175.026 174.900 0.007 0.000 0.991 401 G CA -0.512 44.592 45.100 0.007 0.000 0.653 401 G HN 0.155 nan 8.290 nan 0.000 0.518 402 N N 1.005 119.707 118.700 0.003 0.000 2.508 402 N HA 0.566 5.299 4.740 -0.012 0.000 0.264 402 N C 0.186 175.694 175.510 -0.003 0.000 1.216 402 N CA 0.979 54.024 53.050 -0.007 0.000 0.943 402 N CB 1.555 40.039 38.487 -0.005 0.000 1.113 402 N HN 0.935 nan 8.380 nan 0.000 0.447 403 A N 1.203 124.014 122.820 -0.015 0.000 2.422 403 A HA 0.649 4.962 4.320 -0.012 0.000 0.302 403 A C -0.819 176.752 177.584 -0.022 0.000 1.041 403 A CA -0.608 51.427 52.037 -0.003 0.000 0.708 403 A CB 1.296 20.304 19.000 0.014 0.000 1.257 403 A HN 0.356 nan 8.150 nan 0.000 0.414 404 V N 0.765 120.671 119.914 -0.014 0.000 2.789 404 V HA 0.815 4.928 4.120 -0.012 0.000 0.311 404 V C 0.086 176.148 176.094 -0.053 0.000 1.073 404 V CA -0.243 62.034 62.300 -0.038 0.000 0.921 404 V CB 1.896 33.696 31.823 -0.038 0.000 1.009 404 V HN 1.456 nan 8.190 nan 0.000 0.426 405 A N 3.933 126.712 122.820 -0.068 0.000 2.335 405 A HA 0.887 5.200 4.320 -0.012 0.000 0.304 405 A C -1.131 176.318 177.584 -0.225 0.000 1.118 405 A CA -0.511 51.464 52.037 -0.104 0.000 0.757 405 A CB 1.578 20.646 19.000 0.113 0.000 1.188 405 A HN 0.676 nan 8.150 nan 0.000 0.460 406 V N 2.015 121.546 119.914 -0.638 0.000 2.604 406 V HA 0.723 4.836 4.120 -0.012 0.000 0.305 406 V C -0.238 175.520 176.094 -0.560 0.000 1.043 406 V CA -0.355 61.598 62.300 -0.579 0.000 0.888 406 V CB 2.225 33.474 31.823 -0.958 0.000 0.995 406 V HN 0.938 nan 8.190 nan 0.000 0.429 407 T N 5.034 119.523 114.554 -0.108 0.000 2.879 407 T HA 0.682 5.025 4.350 -0.012 0.000 0.290 407 T C -1.025 173.745 174.700 0.117 0.000 0.993 407 T CA -0.476 61.666 62.100 0.069 0.000 0.975 407 T CB 1.054 70.036 68.868 0.191 0.000 0.981 407 T HN 0.751 nan 8.240 nan 0.000 0.439 408 Y N -0.439 119.857 120.300 -0.006 0.000 2.655 408 Y HA 0.874 5.417 4.550 -0.012 0.000 0.336 408 Y C -0.856 175.034 175.900 -0.018 0.000 1.154 408 Y CA -1.127 56.955 58.100 -0.031 0.000 1.055 408 Y CB 2.104 40.670 38.460 0.176 0.000 1.295 408 Y HN 0.632 nan 8.280 nan 0.000 0.465 409 T N 1.526 115.990 114.554 -0.152 0.000 2.893 409 T HA 0.458 4.801 4.350 -0.012 0.000 0.337 409 T C -1.639 172.942 174.700 -0.198 0.000 1.587 409 T CA -0.668 61.307 62.100 -0.208 0.000 1.066 409 T CB 1.370 70.152 68.868 -0.143 0.000 1.414 409 T HN 0.758 nan 8.240 nan 0.000 0.488 410 L N 2.855 123.967 121.223 -0.185 0.000 2.416 410 L HA 0.568 4.901 4.340 -0.012 0.000 0.263 410 L C 1.784 178.591 176.870 -0.105 0.000 1.065 410 L CA -0.959 53.807 54.840 -0.123 0.000 0.798 410 L CB 0.545 42.540 42.059 -0.108 0.000 1.267 410 L HN 0.657 nan 8.230 nan 0.000 0.467 411 N N 0.142 118.805 118.700 -0.061 0.000 2.030 411 N HA -0.106 4.627 4.740 -0.012 0.000 0.194 411 N C 0.502 175.980 175.510 -0.052 0.000 1.074 411 N CA 1.625 54.656 53.050 -0.032 0.000 0.860 411 N CB -0.127 38.375 38.487 0.025 0.000 1.055 411 N HN 0.837 nan 8.380 nan 0.000 0.429 412 T N -2.419 112.112 114.554 -0.038 0.000 2.824 412 T HA 0.313 4.656 4.350 -0.012 0.000 0.277 412 T C -0.002 174.578 174.700 -0.200 0.000 0.975 412 T CA -0.693 61.354 62.100 -0.089 0.000 0.966 412 T CB 0.327 69.179 68.868 -0.027 0.000 1.054 412 T HN 0.191 nan 8.240 nan 0.000 0.533 413 T N 2.344 116.682 114.554 -0.360 0.000 2.866 413 T HA 0.130 4.473 4.350 -0.012 0.000 0.293 413 T C 0.039 174.510 174.700 -0.382 0.000 1.005 413 T CA 0.345 62.089 62.100 -0.593 0.000 1.162 413 T CB -0.967 67.357 68.868 -0.907 0.000 0.968 413 T HN 0.643 nan 8.240 nan 0.000 0.530 414 F N 0.570 120.415 119.950 -0.175 0.000 2.973 414 F HA -0.242 4.278 4.527 -0.011 0.000 0.299 414 F C 1.656 177.387 175.800 -0.115 0.000 0.737 414 F CA 1.215 59.118 58.000 -0.162 0.000 1.151 414 F CB -2.465 36.430 39.000 -0.175 0.000 1.440 414 F HN 1.174 nan 8.300 nan 0.000 0.367 415 G N 0.443 109.242 108.800 -0.002 0.000 2.596 415 G HA2 -0.433 3.520 3.960 -0.012 0.000 0.304 415 G HA3 -0.433 3.520 3.960 -0.012 0.000 0.304 415 G C 1.079 175.991 174.900 0.021 0.000 1.189 415 G CA 1.834 46.931 45.100 -0.006 0.000 0.986 415 G HN 1.166 nan 8.290 nan 0.000 0.548 416 T N -0.729 113.832 114.554 0.012 0.000 3.023 416 T HA 0.365 4.708 4.350 -0.012 0.000 0.266 416 T C 2.731 177.450 174.700 0.032 0.000 1.093 416 T CA 1.846 63.949 62.100 0.006 0.000 1.129 416 T CB -0.183 68.662 68.868 -0.038 0.000 0.899 416 T HN 2.768 nan 8.240 nan 0.000 0.491 417 G N 1.142 109.967 108.800 0.043 0.000 2.162 417 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.260 417 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.260 417 G C -0.103 174.806 174.900 0.015 0.000 0.976 417 G CA 0.151 45.280 45.100 0.047 0.000 0.655 417 G HN 0.619 nan 8.290 nan 0.000 0.533 418 I N 0.989 121.503 120.570 -0.092 0.000 2.321 418 I HA 0.455 4.618 4.170 -0.012 0.000 0.291 418 I C 0.639 176.711 176.117 -0.076 0.000 0.998 418 I CA -0.769 60.410 61.300 -0.202 0.000 1.227 418 I CB 1.877 39.664 38.000 -0.356 0.000 1.368 418 I HN -0.078 nan 8.210 nan 0.000 0.466 419 V N 6.229 126.127 119.914 -0.026 0.000 2.530 419 V HA 0.343 4.456 4.120 -0.012 0.000 0.282 419 V C 0.787 176.867 176.094 -0.024 0.000 1.048 419 V CA -0.680 61.631 62.300 0.019 0.000 0.997 419 V CB 1.322 33.196 31.823 0.086 0.000 0.987 419 V HN 0.860 nan 8.190 nan 0.000 0.477 420 A N 5.580 128.382 122.820 -0.031 0.000 2.770 420 A HA 0.524 4.837 4.320 -0.012 0.000 0.292 420 A C 1.334 178.884 177.584 -0.056 0.000 1.604 420 A CA 0.636 52.636 52.037 -0.062 0.000 1.271 420 A CB -1.282 17.661 19.000 -0.095 0.000 1.075 420 A HN 1.816 nan 8.150 nan 0.000 0.573 421 G N 1.774 110.545 108.800 -0.047 0.000 2.596 421 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.295 421 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.295 421 G C 0.437 175.323 174.900 -0.023 0.000 1.240 421 G CA 0.437 45.515 45.100 -0.037 0.000 0.985 421 G HN 0.657 nan 8.290 nan 0.000 0.555 422 E N 1.346 121.532 120.200 -0.024 0.000 2.370 422 E HA 0.232 4.575 4.350 -0.012 0.000 0.194 422 E C 2.246 178.840 176.600 -0.010 0.000 1.057 422 E CA 0.870 57.262 56.400 -0.013 0.000 1.011 422 E CB 0.155 29.848 29.700 -0.012 0.000 1.132 422 E HN 0.594 nan 8.360 nan 0.000 0.450 423 S N -0.936 114.753 115.700 -0.018 0.000 2.446 423 S HA 0.063 4.526 4.470 -0.012 0.000 0.225 423 S C 1.733 176.349 174.600 0.027 0.000 1.016 423 S CA 0.725 58.918 58.200 -0.012 0.000 0.943 423 S CB 0.044 63.210 63.200 -0.056 0.000 0.786 423 S HN 0.281 nan 8.310 nan 0.000 0.508 424 G N 0.922 109.742 108.800 0.034 0.000 2.159 424 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.256 424 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.256 424 G C -0.028 174.942 174.900 0.116 0.000 0.977 424 G CA 0.353 45.492 45.100 0.065 0.000 0.652 424 G HN 0.609 nan 8.290 nan 0.000 0.531 425 I N 0.979 121.604 120.570 0.091 0.000 2.359 425 I HA 0.447 4.610 4.170 -0.012 0.000 0.294 425 I C 0.786 176.960 176.117 0.095 0.000 0.987 425 I CA -0.945 60.422 61.300 0.112 0.000 1.225 425 I CB 1.493 39.549 38.000 0.093 0.000 1.366 425 I HN -0.058 nan 8.210 nan 0.000 0.466 426 L N 6.692 127.987 121.223 0.119 0.000 2.349 426 L HA 0.348 4.681 4.340 -0.012 0.000 0.275 426 L C -0.367 176.529 176.870 0.043 0.000 1.115 426 L CA -0.406 54.483 54.840 0.081 0.000 0.820 426 L CB 0.815 42.929 42.059 0.093 0.000 1.135 426 L HN 0.418 nan 8.230 nan 0.000 0.445 427 L N 3.344 124.574 121.223 0.012 0.000 2.289 427 L HA 0.256 4.589 4.340 -0.012 0.000 0.285 427 L C 0.135 177.001 176.870 -0.006 0.000 1.049 427 L CA -0.731 54.108 54.840 -0.001 0.000 0.804 427 L CB 1.246 43.290 42.059 -0.025 0.000 1.195 427 L HN 0.667 nan 8.230 nan 0.000 0.428 428 N N 1.528 120.223 118.700 -0.008 0.000 2.453 428 N HA -0.002 4.732 4.740 -0.012 0.000 0.253 428 N C -0.234 175.271 175.510 -0.008 0.000 1.252 428 N CA -0.495 52.544 53.050 -0.017 0.000 0.917 428 N CB 0.319 38.791 38.487 -0.025 0.000 1.117 428 N HN 0.572 nan 8.380 nan 0.000 0.442 429 N N 0.699 119.395 118.700 -0.006 0.000 2.908 429 N HA -0.008 4.725 4.740 -0.012 0.000 0.316 429 N C -0.821 174.701 175.510 0.020 0.000 1.619 429 N CA -0.407 52.647 53.050 0.006 0.000 1.045 429 N CB 0.294 38.785 38.487 0.007 0.000 1.357 429 N HN 0.568 nan 8.380 nan 0.000 0.501 430 Q N 0.978 120.789 119.800 0.019 0.000 2.962 430 Q HA 0.228 4.561 4.340 -0.012 0.000 0.251 430 Q C 0.214 176.241 176.000 0.045 0.000 1.380 430 Q CA 0.187 56.010 55.803 0.033 0.000 0.926 430 Q CB -0.259 28.495 28.738 0.027 0.000 1.704 430 Q HN 0.726 nan 8.270 nan 0.000 0.563 460 P HA 0.125 nan 4.420 nan 0.000 0.269 460 P C -0.155 177.240 177.300 0.159 0.000 1.209 460 P CA -0.279 62.897 63.100 0.127 0.000 0.776 460 P CB 0.657 32.415 31.700 0.097 0.000 0.876 461 L N 0.989 122.319 121.223 0.178 0.000 2.472 461 L HA 0.435 4.768 4.340 -0.012 0.000 0.260 461 L C 0.830 177.814 176.870 0.189 0.000 1.209 461 L CA 0.343 55.319 54.840 0.227 0.000 0.817 461 L CB 0.298 42.518 42.059 0.269 0.000 1.106 461 L HN 0.426 nan 8.230 nan 0.000 0.479 462 S N -1.088 114.751 115.700 0.231 0.000 2.543 462 S HA 0.259 4.722 4.470 -0.012 0.000 0.274 462 S C 0.005 174.738 174.600 0.221 0.000 1.149 462 S CA -0.623 57.680 58.200 0.172 0.000 0.866 462 S CB 1.755 65.005 63.200 0.085 0.000 1.111 462 S HN 0.517 nan 8.310 nan 0.000 0.457 463 S N 3.003 118.790 115.700 0.146 0.000 2.593 463 S HA 0.218 4.682 4.470 -0.012 0.000 0.217 463 S C 0.720 175.406 174.600 0.142 0.000 0.966 463 S CA -0.080 58.203 58.200 0.138 0.000 0.914 463 S CB -0.340 62.926 63.200 0.110 0.000 0.776 463 S HN 0.707 nan 8.310 nan 0.000 0.523 464 M N 2.191 121.899 119.600 0.179 0.000 2.290 464 M HA 0.013 4.486 4.480 -0.012 0.000 0.356 464 M C -0.224 176.248 176.300 0.287 0.000 1.448 464 M CA 0.682 56.100 55.300 0.198 0.000 0.993 464 M CB 0.017 32.662 32.600 0.075 0.000 1.934 464 M HN -0.058 nan 8.290 nan 0.000 0.461 465 S N 3.990 119.784 115.700 0.157 0.000 2.407 465 S HA 0.272 4.735 4.470 -0.012 0.000 0.166 465 S C -2.462 172.172 174.600 0.056 0.000 1.445 465 S CA -1.043 57.202 58.200 0.076 0.000 1.260 465 S CB 0.331 63.540 63.200 0.015 0.000 1.401 465 S HN 0.469 nan 8.310 nan 0.000 0.379 466 P HA 0.064 nan 4.420 nan 0.000 0.260 466 P C -0.488 176.854 177.300 0.070 0.000 1.172 466 P CA 0.570 63.760 63.100 0.151 0.000 0.760 466 P CB 0.308 32.105 31.700 0.161 0.000 0.773 467 T N 4.497 119.082 114.554 0.051 0.000 2.916 467 T HA 0.577 4.920 4.350 -0.012 0.000 0.298 467 T C -0.015 174.729 174.700 0.074 0.000 1.031 467 T CA -0.359 61.766 62.100 0.041 0.000 0.993 467 T CB 0.963 69.828 68.868 -0.006 0.000 1.045 467 T HN 0.206 nan 8.240 nan 0.000 0.454 468 I N 2.765 123.411 120.570 0.125 0.000 2.436 468 I HA 0.518 4.681 4.170 -0.012 0.000 0.289 468 I C -0.545 175.723 176.117 0.252 0.000 1.010 468 I CA -1.083 60.317 61.300 0.168 0.000 1.098 468 I CB 1.963 40.051 38.000 0.146 0.000 1.266 468 I HN 0.270 nan 8.210 nan 0.000 0.434 469 V N 6.791 126.863 119.914 0.263 0.000 2.630 469 V HA 0.485 4.598 4.120 -0.012 0.000 0.305 469 V C -0.158 176.203 176.094 0.444 0.000 1.046 469 V CA -0.698 61.816 62.300 0.356 0.000 0.934 469 V CB 2.267 34.360 31.823 0.450 0.000 1.003 469 V HN 0.396 nan 8.190 nan 0.000 0.451 470 V N 3.987 124.146 119.914 0.409 0.000 2.483 470 V HA 0.493 4.606 4.120 -0.012 0.000 0.297 470 V C -0.181 176.022 176.094 0.182 0.000 1.027 470 V CA -0.779 61.720 62.300 0.331 0.000 0.855 470 V CB 1.599 33.616 31.823 0.324 0.000 0.995 470 V HN 0.874 nan 8.190 nan 0.000 0.424 471 K N 2.845 123.291 120.400 0.077 0.000 2.207 471 K HA 0.365 4.678 4.320 -0.012 0.000 0.255 471 K C -0.232 176.232 176.600 -0.227 0.000 0.941 471 K CA -0.497 55.573 56.287 -0.362 0.000 0.825 471 K CB 1.243 33.258 32.500 -0.808 0.000 1.119 471 K HN 0.709 nan 8.250 nan 0.000 0.430 472 D N 2.595 122.808 120.400 -0.313 0.000 2.782 472 D HA -0.206 4.427 4.640 -0.012 0.000 0.231 472 D C 0.538 176.794 176.300 -0.074 0.000 1.163 472 D CA 1.849 55.745 54.000 -0.174 0.000 0.680 472 D CB -1.146 39.569 40.800 -0.142 0.000 1.062 472 D HN 1.052 nan 8.370 nan 0.000 0.425 473 G N -0.857 107.914 108.800 -0.047 0.000 2.147 473 G HA2 -0.340 3.613 3.960 -0.012 0.000 0.244 473 G HA3 -0.340 3.613 3.960 -0.012 0.000 0.244 473 G C 0.214 175.137 174.900 0.039 0.000 1.005 473 G CA 0.743 45.847 45.100 0.006 0.000 0.713 473 G HN 0.578 nan 8.290 nan 0.000 0.515 474 K N 0.024 120.465 120.400 0.068 0.000 2.502 474 K HA 0.626 4.939 4.320 -0.012 0.000 0.257 474 K C 0.324 177.034 176.600 0.183 0.000 0.938 474 K CA -0.276 56.074 56.287 0.106 0.000 0.819 474 K CB 1.100 33.662 32.500 0.102 0.000 1.333 474 K HN 0.038 nan 8.250 nan 0.000 0.434 475 T N 3.092 117.744 114.554 0.164 0.000 2.866 475 T HA -0.044 4.299 4.350 -0.012 0.000 0.293 475 T C -0.132 174.751 174.700 0.305 0.000 1.005 475 T CA 0.563 62.786 62.100 0.204 0.000 1.162 475 T CB 0.112 69.051 68.868 0.119 0.000 0.968 475 T HN 0.700 nan 8.240 nan 0.000 0.530 476 W N 4.290 125.678 121.300 0.146 0.000 3.231 476 W HA 0.568 5.220 4.660 -0.013 0.000 0.234 476 W C -0.884 175.748 176.519 0.188 0.000 1.099 476 W CA -0.309 57.149 57.345 0.189 0.000 1.467 476 W CB 0.534 30.124 29.460 0.217 0.000 0.800 476 W HN 0.499 nan 8.180 nan 0.000 0.739 477 L N 1.467 122.745 121.223 0.091 0.000 2.526 477 L HA 0.589 4.922 4.340 -0.012 0.000 0.263 477 L C -1.622 175.265 176.870 0.027 0.000 0.943 477 L CA -0.838 53.929 54.840 -0.122 0.000 0.859 477 L CB 1.981 43.879 42.059 -0.269 0.000 1.313 477 L HN -0.258 nan 8.230 nan 0.000 0.406 478 V N 3.620 123.536 119.914 0.002 0.000 2.483 478 V HA 0.877 4.990 4.120 -0.012 0.000 0.297 478 V C -0.132 175.985 176.094 0.039 0.000 1.027 478 V CA -0.228 62.101 62.300 0.049 0.000 0.855 478 V CB 1.503 33.364 31.823 0.062 0.000 0.995 478 V HN 0.885 nan 8.190 nan 0.000 0.424 479 T N 2.308 116.874 114.554 0.020 0.000 2.671 479 T HA 0.908 5.251 4.350 -0.012 0.000 0.300 479 T C -0.505 173.956 174.700 -0.397 0.000 1.238 479 T CA 0.232 62.268 62.100 -0.107 0.000 1.020 479 T CB 1.960 70.758 68.868 -0.116 0.000 1.503 479 T HN 1.552 nan 8.240 nan 0.000 0.497 480 G N 0.317 108.682 108.800 -0.726 0.000 2.336 480 G HA2 0.488 4.441 3.960 -0.012 0.000 0.300 480 G HA3 0.488 4.441 3.960 -0.012 0.000 0.300 480 G C -1.292 173.198 174.900 -0.683 0.000 1.375 480 G CA 0.407 44.910 45.100 -0.995 0.000 0.885 480 G HN 1.088 nan 8.290 nan 0.000 0.599 481 S N -0.117 115.413 115.700 -0.284 0.000 2.565 481 S HA 0.841 5.304 4.470 -0.012 0.000 0.274 481 S C -3.022 171.587 174.600 0.015 0.000 1.144 481 S CA -0.502 57.653 58.200 -0.074 0.000 0.849 481 S CB 2.365 65.520 63.200 -0.076 0.000 1.103 481 S HN 0.627 nan 8.310 nan 0.000 0.455 482 P HA 0.645 nan 4.420 nan 0.000 0.281 482 P C 0.197 177.491 177.300 -0.010 0.000 1.281 482 P CA 0.093 63.206 63.100 0.022 0.000 0.811 482 P CB 0.815 32.534 31.700 0.033 0.000 1.154 483 G N -2.069 106.712 108.800 -0.031 0.000 2.207 483 G HA2 0.305 4.258 3.960 -0.012 0.000 0.193 483 G HA3 0.305 4.258 3.960 -0.012 0.000 0.193 483 G C 0.477 175.336 174.900 -0.068 0.000 1.050 483 G CA 0.492 45.560 45.100 -0.055 0.000 0.780 483 G HN 0.862 nan 8.290 nan 0.000 0.504 484 G N 0.398 109.161 108.800 -0.062 0.000 2.574 484 G HA2 -0.074 3.879 3.960 -0.012 0.000 0.286 484 G HA3 -0.074 3.879 3.960 -0.012 0.000 0.286 484 G C 1.783 176.685 174.900 0.003 0.000 1.212 484 G CA 2.079 47.140 45.100 -0.064 0.000 0.979 484 G HN 1.913 nan 8.290 nan 0.000 0.557 485 S N -0.063 115.661 115.700 0.040 0.000 2.419 485 S HA -0.099 4.364 4.470 -0.012 0.000 0.233 485 S C 2.104 176.830 174.600 0.210 0.000 1.016 485 S CA 1.918 60.231 58.200 0.188 0.000 0.974 485 S CB -0.152 63.225 63.200 0.294 0.000 0.786 485 S HN 0.677 nan 8.310 nan 0.000 0.492 486 R N 1.096 121.589 120.500 -0.012 0.000 2.285 486 R HA 0.315 4.648 4.340 -0.012 0.000 0.213 486 R C 1.887 178.174 176.300 -0.021 0.000 1.068 486 R CA 0.634 56.634 56.100 -0.167 0.000 1.004 486 R CB -0.898 29.157 30.300 -0.408 0.000 0.873 486 R HN 0.523 nan 8.270 nan 0.000 0.467 487 I N 0.040 120.618 120.570 0.013 0.000 2.194 487 I HA -0.347 3.816 4.170 -0.012 0.000 0.246 487 I C 1.827 177.966 176.117 0.036 0.000 1.093 487 I CA 1.463 62.772 61.300 0.015 0.000 1.355 487 I CB -0.293 37.722 38.000 0.024 0.000 1.046 487 I HN 0.125 nan 8.210 nan 0.000 0.413 488 I N 0.547 121.173 120.570 0.093 0.000 2.127 488 I HA -0.341 3.822 4.170 -0.012 0.000 0.241 488 I C 2.744 178.911 176.117 0.083 0.000 1.075 488 I CA 2.296 63.646 61.300 0.084 0.000 1.334 488 I CB -0.756 37.293 38.000 0.083 0.000 1.040 488 I HN 0.397 nan 8.210 nan 0.000 0.405 489 T N -3.121 111.533 114.554 0.167 0.000 2.904 489 T HA -0.087 4.256 4.350 -0.012 0.000 0.267 489 T C 1.783 176.489 174.700 0.010 0.000 1.059 489 T CA 1.516 63.682 62.100 0.109 0.000 1.137 489 T CB -0.650 68.362 68.868 0.239 0.000 0.879 489 T HN 0.218 nan 8.240 nan 0.000 0.467 490 T N 1.780 116.338 114.554 0.007 0.000 2.737 490 T HA 0.009 4.352 4.350 -0.012 0.000 0.265 490 T C 2.126 176.804 174.700 -0.036 0.000 1.038 490 T CA 1.029 63.117 62.100 -0.020 0.000 1.144 490 T CB -0.524 68.326 68.868 -0.030 0.000 0.866 490 T HN 0.208 nan 8.240 nan 0.000 0.434 491 V N 1.460 121.347 119.914 -0.046 0.000 2.343 491 V HA -0.101 4.012 4.120 -0.012 0.000 0.247 491 V C 2.402 178.456 176.094 -0.065 0.000 1.051 491 V CA 1.220 63.479 62.300 -0.068 0.000 1.036 491 V CB -0.573 31.207 31.823 -0.072 0.000 0.654 491 V HN 0.320 nan 8.190 nan 0.000 0.451 492 L N -0.276 120.912 121.223 -0.060 0.000 2.042 492 L HA -0.239 4.094 4.340 -0.012 0.000 0.210 492 L C 2.447 179.272 176.870 -0.076 0.000 1.076 492 L CA 2.012 56.800 54.840 -0.086 0.000 0.749 492 L CB -0.477 41.538 42.059 -0.073 0.000 0.893 492 L HN 0.353 nan 8.230 nan 0.000 0.432 493 Q N -2.018 117.760 119.800 -0.038 0.000 2.187 493 Q HA -0.125 4.208 4.340 -0.012 0.000 0.199 493 Q C 2.138 178.164 176.000 0.043 0.000 0.957 493 Q CA 1.154 56.974 55.803 0.029 0.000 0.857 493 Q CB -0.077 28.703 28.738 0.069 0.000 0.929 493 Q HN 0.418 nan 8.270 nan 0.000 0.453 494 M N -0.038 119.559 119.600 -0.004 0.000 2.082 494 M HA -0.171 4.302 4.480 -0.012 0.000 0.258 494 M C 2.221 178.507 176.300 -0.024 0.000 1.069 494 M CA 1.363 56.648 55.300 -0.024 0.000 1.102 494 M CB -0.849 31.717 32.600 -0.057 0.000 1.336 494 M HN 0.112 nan 8.290 nan 0.000 0.404 495 V N -0.527 119.361 119.914 -0.043 0.000 2.307 495 V HA -0.188 3.925 4.120 -0.012 0.000 0.245 495 V C 2.593 178.651 176.094 -0.061 0.000 1.045 495 V CA 1.304 63.577 62.300 -0.044 0.000 1.024 495 V CB -0.677 31.076 31.823 -0.117 0.000 0.651 495 V HN 0.207 nan 8.190 nan 0.000 0.449 496 V N 0.766 120.617 119.914 -0.105 0.000 2.295 496 V HA -0.287 3.826 4.120 -0.012 0.000 0.246 496 V C 2.066 178.037 176.094 -0.205 0.000 1.049 496 V CA 2.518 64.725 62.300 -0.154 0.000 1.024 496 V CB -1.061 30.685 31.823 -0.128 0.000 0.648 496 V HN 0.639 nan 8.190 nan 0.000 0.447 497 N N -0.137 118.560 118.700 -0.006 0.000 2.223 497 N HA -0.139 4.594 4.740 -0.012 0.000 0.185 497 N C 1.924 177.492 175.510 0.097 0.000 1.016 497 N CA 1.374 54.521 53.050 0.162 0.000 0.863 497 N CB -0.119 38.494 38.487 0.209 0.000 0.983 497 N HN 0.372 nan 8.380 nan 0.000 0.429 498 S N 0.472 116.210 115.700 0.064 0.000 2.377 498 S HA 0.102 4.565 4.470 -0.012 0.000 0.223 498 S C 1.906 176.627 174.600 0.202 0.000 1.030 498 S CA 0.522 58.807 58.200 0.143 0.000 0.970 498 S CB 0.121 63.401 63.200 0.133 0.000 0.830 498 S HN 0.231 nan 8.310 nan 0.000 0.473 499 I N 1.237 121.837 120.570 0.051 0.000 2.429 499 I HA -0.052 4.111 4.170 -0.012 0.000 0.247 499 I C 1.674 177.715 176.117 -0.126 0.000 1.099 499 I CA 0.930 62.132 61.300 -0.163 0.000 1.422 499 I CB -0.066 37.694 38.000 -0.399 0.000 1.112 499 I HN 0.158 nan 8.210 nan 0.000 0.430 500 D N -0.009 120.292 120.400 -0.165 0.000 2.201 500 D HA -0.079 4.554 4.640 -0.012 0.000 0.209 500 D C 1.672 177.949 176.300 -0.039 0.000 0.961 500 D CA 1.345 55.220 54.000 -0.208 0.000 0.861 500 D CB 0.074 40.611 40.800 -0.438 0.000 0.997 500 D HN 0.297 nan 8.370 nan 0.000 0.486 501 Y N 0.074 120.435 120.300 0.102 0.000 2.462 501 Y HA 0.330 4.872 4.550 -0.013 0.000 0.261 501 Y C 1.836 177.777 175.900 0.068 0.000 1.146 501 Y CA -0.146 58.019 58.100 0.108 0.000 1.283 501 Y CB 0.040 38.606 38.460 0.178 0.000 1.090 501 Y HN 0.007 nan 8.280 nan 0.000 0.526 502 G N 0.405 109.305 108.800 0.167 0.000 2.143 502 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.248 502 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.248 502 G C -0.328 174.615 174.900 0.071 0.000 0.991 502 G CA -0.208 44.951 45.100 0.098 0.000 0.689 502 G HN 0.099 nan 8.290 nan 0.000 0.522 503 L N 1.507 122.783 121.223 0.088 0.000 2.367 503 L HA 0.371 4.704 4.340 -0.012 0.000 0.275 503 L C 1.027 177.891 176.870 -0.012 0.000 1.129 503 L CA -0.736 54.126 54.840 0.036 0.000 0.839 503 L CB 0.385 42.461 42.059 0.028 0.000 1.133 503 L HN 0.583 nan 8.230 nan 0.000 0.453 504 N N 2.414 121.097 118.700 -0.028 0.000 2.307 504 N HA -0.063 4.670 4.740 -0.012 0.000 0.230 504 N C 0.979 176.457 175.510 -0.052 0.000 1.297 504 N CA 0.066 53.082 53.050 -0.056 0.000 0.884 504 N CB 0.382 38.861 38.487 -0.013 0.000 1.115 504 N HN 0.327 nan 8.380 nan 0.000 0.436 505 V N 0.635 120.514 119.914 -0.058 0.000 2.332 505 V HA -0.247 3.866 4.120 -0.012 0.000 0.248 505 V C 2.201 178.269 176.094 -0.043 0.000 1.055 505 V CA 2.646 64.908 62.300 -0.063 0.000 1.038 505 V CB -1.351 30.448 31.823 -0.041 0.000 0.651 505 V HN 0.878 nan 8.190 nan 0.000 0.450 506 A N -0.990 121.833 122.820 0.004 0.000 1.969 506 A HA -0.200 4.113 4.320 -0.012 0.000 0.218 506 A C 2.005 179.523 177.584 -0.110 0.000 1.169 506 A CA 1.730 53.765 52.037 -0.003 0.000 0.635 506 A CB -0.429 18.638 19.000 0.112 0.000 0.810 506 A HN 0.703 nan 8.150 nan 0.000 0.445 507 E N -0.189 119.974 120.200 -0.063 0.000 2.107 507 E HA 0.014 4.357 4.350 -0.012 0.000 0.191 507 E C 2.259 178.706 176.600 -0.255 0.000 0.982 507 E CA 0.782 57.094 56.400 -0.147 0.000 0.809 507 E CB -0.258 29.432 29.700 -0.016 0.000 0.756 507 E HN 0.592 nan 8.360 nan 0.000 0.459 508 A N 0.743 123.470 122.820 -0.156 0.000 1.972 508 A HA -0.182 4.131 4.320 -0.012 0.000 0.219 508 A C 2.288 179.784 177.584 -0.146 0.000 1.169 508 A CA 1.823 53.786 52.037 -0.123 0.000 0.635 508 A CB -0.716 18.244 19.000 -0.067 0.000 0.810 508 A HN 0.168 nan 8.150 nan 0.000 0.446 509 T N 0.198 114.645 114.554 -0.179 0.000 2.851 509 T HA -0.048 4.295 4.350 -0.012 0.000 0.262 509 T C 1.573 176.127 174.700 -0.244 0.000 1.043 509 T CA 1.198 63.198 62.100 -0.167 0.000 1.140 509 T CB -0.278 68.511 68.868 -0.131 0.000 0.872 509 T HN 0.562 nan 8.240 nan 0.000 0.446 510 N N 1.224 119.652 118.700 -0.455 0.000 2.398 510 N HA 0.223 4.956 4.740 -0.012 0.000 0.188 510 N C 0.481 175.683 175.510 -0.513 0.000 1.122 510 N CA -0.180 52.490 53.050 -0.632 0.000 0.866 510 N CB 0.267 37.878 38.487 -1.460 0.000 0.970 510 N HN 0.298 nan 8.380 nan 0.000 0.462 511 A N 2.457 125.034 122.820 -0.406 0.000 2.445 511 A HA 0.313 4.626 4.320 -0.012 0.000 0.242 511 A C -2.147 175.381 177.584 -0.093 0.000 1.075 511 A CA -0.889 50.939 52.037 -0.348 0.000 0.777 511 A CB -0.097 18.576 19.000 -0.545 0.000 1.013 511 A HN -0.042 nan 8.150 nan 0.000 0.493 512 P HA 0.203 nan 4.420 nan 0.000 0.267 512 P C -0.355 177.114 177.300 0.281 0.000 1.200 512 P CA 0.315 63.356 63.100 -0.098 0.000 0.772 512 P CB 0.435 31.669 31.700 -0.777 0.000 0.855 513 R N 1.734 122.435 120.500 0.335 0.000 2.732 513 R HA 0.724 5.057 4.340 -0.012 0.000 0.278 513 R C -0.283 176.397 176.300 0.634 0.000 0.976 513 R CA -0.577 55.787 56.100 0.440 0.000 0.963 513 R CB 1.001 31.420 30.300 0.198 0.000 1.150 513 R HN 0.504 nan 8.270 nan 0.000 0.478 514 F N -1.011 119.131 119.950 0.320 0.000 2.706 514 F HA 0.696 5.215 4.527 -0.014 0.000 0.328 514 F C -1.062 174.861 175.800 0.205 0.000 1.123 514 F CA -1.144 56.962 58.000 0.177 0.000 0.978 514 F CB 1.594 40.540 39.000 -0.089 0.000 1.404 514 F HN 0.575 nan 8.300 nan 0.000 0.497 515 H N -0.005 119.103 119.070 0.065 0.000 3.156 515 H HA 0.296 4.846 4.556 -0.009 0.000 0.319 515 H C -2.381 172.974 175.328 0.046 0.000 1.067 515 H CA -0.533 55.497 56.048 -0.029 0.000 1.417 515 H CB 0.783 30.521 29.762 -0.040 0.000 2.050 515 H HN 0.947 nan 8.280 nan 0.000 0.473 516 H N 5.290 123.991 119.070 -0.615 0.000 3.092 516 H HA 0.218 4.757 4.556 -0.027 0.000 0.308 516 H C -0.942 173.895 175.328 -0.818 0.000 1.047 516 H CA -0.507 55.220 56.048 -0.535 0.000 1.466 516 H CB 1.069 30.734 29.762 -0.162 0.000 1.597 516 H HN 0.839 nan 8.280 nan 0.000 0.512 517 Q N 3.589 122.757 119.800 -1.053 0.000 2.299 517 Q HA 0.051 4.384 4.340 -0.012 0.000 0.246 517 Q C 1.257 177.165 176.000 -0.153 0.000 0.935 517 Q CA -0.904 54.284 55.803 -1.026 0.000 0.887 517 Q CB 1.334 29.588 28.738 -0.806 0.000 1.223 517 Q HN 0.664 nan 8.270 nan 0.000 0.439 518 W N 3.073 124.338 121.300 -0.057 0.000 2.358 518 W HA 0.005 4.659 4.660 -0.011 0.000 0.303 518 W C -0.725 175.798 176.519 0.008 0.000 1.208 518 W CA 0.264 57.668 57.345 0.099 0.000 1.274 518 W CB -0.289 29.211 29.460 0.067 0.000 1.138 518 W HN 0.388 nan 8.180 nan 0.000 0.515 519 L N 3.418 124.268 121.223 -0.621 0.000 2.333 519 L HA 0.466 4.799 4.340 -0.012 0.000 0.280 519 L C -1.978 174.704 176.870 -0.314 0.000 1.004 519 L CA -2.752 51.732 54.840 -0.594 0.000 0.820 519 L CB 0.790 42.342 42.059 -0.846 0.000 1.247 519 L HN -0.267 nan 8.230 nan 0.000 0.416 520 P HA 0.075 nan 4.420 nan 0.000 0.274 520 P C -0.518 176.600 177.300 -0.304 0.000 1.231 520 P CA -0.460 62.482 63.100 -0.263 0.000 0.790 520 P CB 1.006 32.596 31.700 -0.184 0.000 0.951 521 D N 1.944 122.205 120.400 -0.232 0.000 2.441 521 D HA 0.048 4.681 4.640 -0.012 0.000 0.243 521 D C -0.195 175.996 176.300 -0.180 0.000 1.257 521 D CA 0.260 54.178 54.000 -0.138 0.000 1.027 521 D CB -0.375 40.404 40.800 -0.036 0.000 1.084 521 D HN 0.436 nan 8.370 nan 0.000 0.514 522 E N 1.745 121.682 120.200 -0.438 0.000 2.354 522 E HA 0.215 4.558 4.350 -0.012 0.000 0.283 522 E C -1.166 175.214 176.600 -0.367 0.000 0.938 522 E CA -0.955 55.278 56.400 -0.277 0.000 0.777 522 E CB 0.760 30.353 29.700 -0.180 0.000 1.222 522 E HN 0.143 nan 8.360 nan 0.000 0.423 523 L N 3.325 124.501 121.223 -0.078 0.000 2.375 523 L HA 0.295 4.628 4.340 -0.012 0.000 0.276 523 L C 0.300 177.177 176.870 0.011 0.000 1.162 523 L CA -0.454 54.403 54.840 0.027 0.000 0.991 523 L CB 0.020 42.108 42.059 0.049 0.000 1.315 523 L HN 0.555 nan 8.230 nan 0.000 0.431 524 R N 3.961 124.476 120.500 0.025 0.000 2.489 524 R HA 0.406 4.739 4.340 -0.012 0.000 0.287 524 R C -0.987 175.417 176.300 0.173 0.000 1.053 524 R CA -0.222 55.934 56.100 0.093 0.000 1.036 524 R CB 0.740 31.127 30.300 0.146 0.000 0.966 524 R HN 0.462 nan 8.270 nan 0.000 0.432 525 V N 0.105 120.115 119.914 0.161 0.000 3.078 525 V HA 0.545 4.658 4.120 -0.012 0.000 0.311 525 V C -0.559 175.694 176.094 0.264 0.000 1.138 525 V CA -1.087 61.371 62.300 0.263 0.000 1.007 525 V CB 2.003 33.947 31.823 0.202 0.000 1.045 525 V HN 0.861 nan 8.190 nan 0.000 0.432 526 E N 0.813 121.227 120.200 0.357 0.000 2.330 526 E HA 0.446 4.789 4.350 -0.012 0.000 0.256 526 E C -0.688 176.028 176.600 0.193 0.000 1.146 526 E CA -1.024 55.502 56.400 0.211 0.000 0.945 526 E CB 1.111 30.901 29.700 0.150 0.000 1.182 526 E HN 0.647 nan 8.360 nan 0.000 0.480 527 K N -0.204 120.250 120.400 0.090 0.000 2.319 527 K HA 0.271 4.584 4.320 -0.012 0.000 0.265 527 K C 0.583 177.161 176.600 -0.037 0.000 1.000 527 K CA 0.578 56.898 56.287 0.055 0.000 0.943 527 K CB 0.512 33.033 32.500 0.035 0.000 0.950 527 K HN 0.824 nan 8.250 nan 0.000 0.485 528 G N 1.211 109.988 108.800 -0.038 0.000 2.184 528 G HA2 -0.197 3.756 3.960 -0.012 0.000 0.206 528 G HA3 -0.197 3.756 3.960 -0.012 0.000 0.206 528 G C -0.457 174.318 174.900 -0.208 0.000 0.995 528 G CA -0.674 44.350 45.100 -0.126 0.000 0.651 528 G HN 0.385 nan 8.290 nan 0.000 0.511 529 F N 1.828 121.813 119.950 0.057 0.000 2.379 529 F HA 0.689 5.214 4.527 -0.004 0.000 0.332 529 F C 1.154 176.955 175.800 0.000 0.000 1.096 529 F CA -0.283 57.727 58.000 0.016 0.000 1.105 529 F CB 1.763 40.742 39.000 -0.035 0.000 1.189 529 F HN 0.054 nan 8.300 nan 0.000 0.515 530 S N 3.717 119.531 115.700 0.191 0.000 2.516 530 S HA 0.132 4.595 4.470 -0.012 0.000 0.282 530 S C -1.630 173.010 174.600 0.066 0.000 1.286 530 S CA -1.128 57.129 58.200 0.094 0.000 1.066 530 S CB 0.754 63.991 63.200 0.063 0.000 0.884 530 S HN 0.348 nan 8.310 nan 0.000 0.491 531 P HA -0.107 nan 4.420 nan 0.000 0.216 531 P C 0.916 178.218 177.300 0.003 0.000 1.150 531 P CA 1.053 64.168 63.100 0.025 0.000 0.843 531 P CB 0.064 31.778 31.700 0.022 0.000 0.787 532 D N -1.040 119.362 120.400 0.003 0.000 2.106 532 D HA -0.139 4.494 4.640 -0.012 0.000 0.191 532 D C 1.816 178.098 176.300 -0.030 0.000 0.997 532 D CA 1.610 55.604 54.000 -0.011 0.000 0.834 532 D CB -0.960 39.837 40.800 -0.005 0.000 0.956 532 D HN 0.169 nan 8.370 nan 0.000 0.448 533 T N 1.357 115.892 114.554 -0.032 0.000 2.777 533 T HA -0.032 4.311 4.350 -0.012 0.000 0.266 533 T C 2.264 176.899 174.700 -0.108 0.000 1.040 533 T CA 0.346 62.400 62.100 -0.076 0.000 1.141 533 T CB -0.212 68.611 68.868 -0.075 0.000 0.868 533 T HN 0.105 nan 8.240 nan 0.000 0.444 534 L N 0.540 121.716 121.223 -0.078 0.000 2.042 534 L HA -0.114 4.219 4.340 -0.012 0.000 0.210 534 L C 2.694 179.518 176.870 -0.077 0.000 1.076 534 L CA 1.373 56.159 54.840 -0.090 0.000 0.749 534 L CB -0.453 41.583 42.059 -0.039 0.000 0.893 534 L HN 0.201 nan 8.230 nan 0.000 0.432 535 K N -0.061 120.306 120.400 -0.054 0.000 2.155 535 K HA -0.074 4.239 4.320 -0.012 0.000 0.203 535 K C 2.118 178.684 176.600 -0.056 0.000 1.052 535 K CA 0.863 57.122 56.287 -0.046 0.000 0.948 535 K CB -0.046 32.435 32.500 -0.030 0.000 0.728 535 K HN 0.284 nan 8.250 nan 0.000 0.448 536 L N 0.707 121.889 121.223 -0.069 0.000 2.017 536 L HA -0.217 4.116 4.340 -0.012 0.000 0.208 536 L C 2.200 179.013 176.870 -0.095 0.000 1.073 536 L CA 0.716 55.508 54.840 -0.078 0.000 0.745 536 L CB -0.408 41.598 42.059 -0.089 0.000 0.894 536 L HN 0.117 nan 8.230 nan 0.000 0.432 537 L N -0.103 121.047 121.223 -0.123 0.000 2.079 537 L HA -0.243 4.090 4.340 -0.012 0.000 0.210 537 L C 2.513 179.328 176.870 -0.091 0.000 1.081 537 L CA 1.691 56.451 54.840 -0.134 0.000 0.752 537 L CB -1.136 40.812 42.059 -0.184 0.000 0.896 537 L HN 0.280 nan 8.230 nan 0.000 0.433 538 E N -0.510 119.645 120.200 -0.075 0.000 2.077 538 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 538 E C 2.233 178.807 176.600 -0.043 0.000 0.989 538 E CA 1.316 57.685 56.400 -0.052 0.000 0.800 538 E CB -0.120 29.554 29.700 -0.043 0.000 0.746 538 E HN 0.415 nan 8.360 nan 0.000 0.452 539 A N 0.396 123.189 122.820 -0.045 0.000 2.070 539 A HA -0.185 4.128 4.320 -0.012 0.000 0.220 539 A C 1.823 179.385 177.584 -0.038 0.000 1.159 539 A CA 1.437 53.452 52.037 -0.038 0.000 0.656 539 A CB -0.283 18.695 19.000 -0.038 0.000 0.800 539 A HN 0.104 nan 8.150 nan 0.000 0.453 540 K N -1.726 118.645 120.400 -0.049 0.000 2.459 540 K HA 0.212 4.525 4.320 -0.012 0.000 0.193 540 K C 0.928 177.507 176.600 -0.035 0.000 1.030 540 K CA 0.506 56.764 56.287 -0.047 0.000 1.026 540 K CB 0.044 32.503 32.500 -0.068 0.000 0.809 540 K HN 0.645 nan 8.250 nan 0.000 0.504 541 G N 1.091 109.873 108.800 -0.031 0.000 2.138 541 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.193 541 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.193 541 G C -0.457 174.436 174.900 -0.012 0.000 0.998 541 G CA -0.510 44.578 45.100 -0.019 0.000 0.668 541 G HN 0.095 nan 8.290 nan 0.000 0.516 542 Q N 0.516 120.303 119.800 -0.021 0.000 2.256 542 Q HA 0.347 4.680 4.340 -0.012 0.000 0.254 542 Q C 0.164 176.157 176.000 -0.013 0.000 0.916 542 Q CA -0.176 55.624 55.803 -0.005 0.000 0.932 542 Q CB 1.215 29.936 28.738 -0.028 0.000 1.207 542 Q HN 0.451 nan 8.270 nan 0.000 0.426 543 K N 2.167 122.566 120.400 -0.002 0.000 2.231 543 K HA 0.243 4.556 4.320 -0.012 0.000 0.255 543 K C -0.310 176.273 176.600 -0.028 0.000 1.108 543 K CA -0.393 55.882 56.287 -0.020 0.000 0.997 543 K CB 0.375 32.860 32.500 -0.025 0.000 1.549 543 K HN 0.274 nan 8.250 nan 0.000 0.419 544 V N 2.336 122.231 119.914 -0.032 0.000 2.493 544 V HA 0.033 4.146 4.120 -0.012 0.000 0.292 544 V C 0.439 176.522 176.094 -0.018 0.000 1.016 544 V CA 0.063 62.343 62.300 -0.033 0.000 1.097 544 V CB 0.544 32.339 31.823 -0.047 0.000 0.947 544 V HN 0.734 nan 8.190 nan 0.000 0.479 545 A N 6.459 129.273 122.820 -0.010 0.000 2.363 545 A HA 0.661 4.974 4.320 -0.012 0.000 0.296 545 A C -0.816 176.785 177.584 0.028 0.000 1.237 545 A CA -0.602 51.435 52.037 0.001 0.000 0.773 545 A CB 0.832 19.821 19.000 -0.018 0.000 1.153 545 A HN 0.798 nan 8.150 nan 0.000 0.473 546 L N 3.018 124.263 121.223 0.036 0.000 2.369 546 L HA 0.474 4.807 4.340 -0.012 0.000 0.279 546 L C -0.000 176.899 176.870 0.048 0.000 1.108 546 L CA 0.980 55.855 54.840 0.058 0.000 0.852 546 L CB -0.094 41.999 42.059 0.057 0.000 1.169 546 L HN 0.713 nan 8.230 nan 0.000 0.452 547 K N 2.853 123.288 120.400 0.058 0.000 2.399 547 K HA 0.404 4.717 4.320 -0.012 0.000 0.260 547 K C -0.954 175.674 176.600 0.047 0.000 1.049 547 K CA -0.987 55.326 56.287 0.043 0.000 0.890 547 K CB 1.303 33.823 32.500 0.032 0.000 1.430 547 K HN 0.670 nan 8.250 nan 0.000 0.459 548 E N 0.580 120.801 120.200 0.036 0.000 2.422 548 E HA 0.251 4.594 4.350 -0.012 0.000 0.260 548 E C -0.408 176.212 176.600 0.034 0.000 1.108 548 E CA -0.621 55.800 56.400 0.036 0.000 0.943 548 E CB 0.432 30.152 29.700 0.034 0.000 0.961 548 E HN 0.524 nan 8.360 nan 0.000 0.443 549 A N 3.196 126.037 122.820 0.035 0.000 2.555 549 A HA 0.115 4.428 4.320 -0.012 0.000 0.233 549 A C 0.051 177.643 177.584 0.014 0.000 1.060 549 A CA 0.272 52.327 52.037 0.031 0.000 0.759 549 A CB -0.147 18.869 19.000 0.027 0.000 0.995 549 A HN 0.662 nan 8.150 nan 0.000 0.506 550 M N 2.462 122.067 119.600 0.007 0.000 2.101 550 M HA 0.531 5.004 4.480 -0.012 0.000 0.340 550 M C 0.682 176.971 176.300 -0.018 0.000 1.057 550 M CA 0.807 56.093 55.300 -0.023 0.000 0.984 550 M CB 1.262 33.831 32.600 -0.050 0.000 1.560 550 M HN 1.436 nan 8.290 nan 0.000 0.435 551 G N 1.722 110.511 108.800 -0.019 0.000 2.698 551 G HA2 -0.147 3.806 3.960 -0.012 0.000 0.225 551 G HA3 -0.147 3.806 3.960 -0.012 0.000 0.225 551 G C -0.546 174.355 174.900 0.002 0.000 1.345 551 G CA -0.303 44.789 45.100 -0.014 0.000 0.871 551 G HN 0.712 nan 8.290 nan 0.000 0.540 552 S N -0.053 115.652 115.700 0.007 0.000 2.680 552 S HA 0.542 5.005 4.470 -0.012 0.000 0.140 552 S C 0.267 174.881 174.600 0.023 0.000 1.357 552 S CA 0.951 59.165 58.200 0.023 0.000 1.201 552 S CB -0.586 62.642 63.200 0.046 0.000 1.547 552 S HN 2.004 nan 8.310 nan 0.000 0.411 553 T N 1.890 116.438 114.554 -0.009 0.000 2.916 553 T HA 0.438 4.781 4.350 -0.012 0.000 0.303 553 T C -0.412 174.300 174.700 0.020 0.000 1.025 553 T CA -0.246 61.835 62.100 -0.031 0.000 1.142 553 T CB 0.766 69.600 68.868 -0.057 0.000 0.947 553 T HN 0.404 nan 8.240 nan 0.000 0.544 554 Q N 2.394 122.235 119.800 0.069 0.000 2.533 554 Q HA 0.421 4.754 4.340 -0.012 0.000 0.251 554 Q C -1.070 175.016 176.000 0.142 0.000 0.966 554 Q CA -0.408 55.476 55.803 0.135 0.000 0.714 554 Q CB 2.000 30.869 28.738 0.219 0.000 1.284 554 Q HN 0.792 nan 8.270 nan 0.000 0.478 555 S N 1.807 117.545 115.700 0.064 0.000 2.638 555 S HA 0.786 5.249 4.470 -0.012 0.000 0.302 555 S C -0.125 174.495 174.600 0.032 0.000 1.096 555 S CA -0.598 57.620 58.200 0.030 0.000 0.953 555 S CB 1.630 64.812 63.200 -0.030 0.000 1.107 555 S HN 0.438 nan 8.310 nan 0.000 0.503 556 I N 1.726 122.304 120.570 0.013 0.000 2.607 556 I HA 0.391 4.554 4.170 -0.012 0.000 0.290 556 I C -0.903 175.190 176.117 -0.040 0.000 1.129 556 I CA -0.347 60.962 61.300 0.014 0.000 1.042 556 I CB 1.989 40.008 38.000 0.032 0.000 1.242 556 I HN 0.485 nan 8.210 nan 0.000 0.421 557 M N 6.684 126.272 119.600 -0.020 0.000 2.336 557 M HA 0.655 5.128 4.480 -0.012 0.000 0.342 557 M C -1.708 174.659 176.300 0.112 0.000 1.128 557 M CA -0.557 54.679 55.300 -0.107 0.000 1.016 557 M CB 1.804 34.295 32.600 -0.182 0.000 1.665 557 M HN 0.342 nan 8.290 nan 0.000 0.445 558 V N 4.262 124.226 119.914 0.084 0.000 2.409 558 V HA 0.604 4.717 4.120 -0.012 0.000 0.291 558 V C 0.608 176.862 176.094 0.266 0.000 1.020 558 V CA -0.831 61.570 62.300 0.168 0.000 0.848 558 V CB 1.157 33.053 31.823 0.122 0.000 0.990 558 V HN 1.011 nan 8.190 nan 0.000 0.430 559 G N 4.583 113.453 108.800 0.116 0.000 2.539 559 G HA2 0.417 4.370 3.960 -0.012 0.000 0.258 559 G HA3 0.417 4.370 3.960 -0.012 0.000 0.258 559 G C -1.547 173.375 174.900 0.036 0.000 1.202 559 G CA -1.016 44.023 45.100 -0.102 0.000 0.851 559 G HN 0.602 nan 8.290 nan 0.000 0.556 560 P HA -0.044 nan 4.420 nan 0.000 0.220 560 P C 1.016 178.329 177.300 0.023 0.000 1.148 560 P CA 1.133 64.271 63.100 0.065 0.000 0.803 560 P CB 0.235 31.972 31.700 0.063 0.000 0.782 561 D N -2.059 118.337 120.400 -0.007 0.000 2.325 561 D HA 0.105 4.738 4.640 -0.012 0.000 0.225 561 D C 1.186 177.464 176.300 -0.036 0.000 1.096 561 D CA 0.415 54.403 54.000 -0.019 0.000 0.844 561 D CB -0.449 40.336 40.800 -0.025 0.000 0.925 561 D HN 0.198 nan 8.370 nan 0.000 0.513 562 G N 1.056 109.837 108.800 -0.032 0.000 2.179 562 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.260 562 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.260 562 G C 0.103 174.942 174.900 -0.102 0.000 0.977 562 G CA 0.138 45.206 45.100 -0.053 0.000 0.641 562 G HN 0.448 nan 8.290 nan 0.000 0.533 563 E N 0.367 120.492 120.200 -0.124 0.000 2.316 563 E HA 0.604 4.947 4.350 -0.012 0.000 0.275 563 E C 0.578 176.960 176.600 -0.363 0.000 1.029 563 E CA -0.257 55.993 56.400 -0.250 0.000 0.871 563 E CB 0.342 29.904 29.700 -0.229 0.000 1.022 563 E HN 0.384 nan 8.360 nan 0.000 0.418 564 L N 4.830 125.764 121.223 -0.481 0.000 2.317 564 L HA 0.460 4.793 4.340 -0.012 0.000 0.281 564 L C -0.932 175.583 176.870 -0.591 0.000 1.024 564 L CA -0.976 53.644 54.840 -0.366 0.000 0.810 564 L CB 0.901 42.852 42.059 -0.180 0.000 1.240 564 L HN 0.580 nan 8.230 nan 0.000 0.427 565 Y N 0.711 121.012 120.300 0.001 0.000 2.338 565 Y HA 0.689 5.233 4.550 -0.011 0.000 0.333 565 Y C 0.501 176.409 175.900 0.014 0.000 0.968 565 Y CA -0.771 57.347 58.100 0.030 0.000 1.123 565 Y CB 2.265 40.778 38.460 0.088 0.000 1.165 565 Y HN 0.578 nan 8.280 nan 0.000 0.452 566 G N 0.951 109.830 108.800 0.132 0.000 2.533 566 G HA2 0.821 4.774 3.960 -0.012 0.000 0.304 566 G HA3 0.821 4.774 3.960 -0.012 0.000 0.304 566 G C -1.703 173.246 174.900 0.081 0.000 1.263 566 G CA -1.105 44.044 45.100 0.082 0.000 0.964 566 G HN 0.806 nan 8.290 nan 0.000 0.479 567 A N 0.515 123.368 122.820 0.055 0.000 2.465 567 A HA 0.749 5.062 4.320 -0.012 0.000 0.292 567 A C -0.347 177.255 177.584 0.030 0.000 1.041 567 A CA -0.441 51.621 52.037 0.043 0.000 0.718 567 A CB 1.516 20.529 19.000 0.021 0.000 1.266 567 A HN 0.825 nan 8.150 nan 0.000 0.403 568 S N 1.068 116.788 115.700 0.034 0.000 2.585 568 S HA 0.370 4.833 4.470 -0.012 0.000 0.277 568 S C -0.213 174.393 174.600 0.010 0.000 1.241 568 S CA -0.342 57.875 58.200 0.029 0.000 1.041 568 S CB 0.923 64.143 63.200 0.034 0.000 0.987 568 S HN 0.754 nan 8.310 nan 0.000 0.512 569 D N 2.841 123.244 120.400 0.004 0.000 2.458 569 D HA 0.074 4.707 4.640 -0.012 0.000 0.243 569 D C -1.267 175.031 176.300 -0.003 0.000 1.146 569 D CA -1.480 52.513 54.000 -0.013 0.000 0.877 569 D CB 1.154 41.952 40.800 -0.004 0.000 1.176 569 D HN 0.184 nan 8.370 nan 0.000 0.461 570 P HA -0.077 nan 4.420 nan 0.000 0.223 570 P C 0.988 178.297 177.300 0.014 0.000 1.151 570 P CA 0.640 63.743 63.100 0.006 0.000 0.787 570 P CB 0.330 32.028 31.700 -0.003 0.000 0.788 571 R N -0.289 120.214 120.500 0.006 0.000 2.293 571 R HA 0.064 4.397 4.340 -0.012 0.000 0.219 571 R C 0.403 176.723 176.300 0.033 0.000 1.091 571 R CA 0.628 56.738 56.100 0.017 0.000 1.004 571 R CB -0.197 30.109 30.300 0.010 0.000 0.865 571 R HN 0.110 nan 8.270 nan 0.000 0.469 572 S N 0.644 116.364 115.700 0.034 0.000 2.640 572 S HA 0.211 4.674 4.470 -0.012 0.000 0.320 572 S C -0.297 174.330 174.600 0.046 0.000 1.097 572 S CA -0.861 57.367 58.200 0.046 0.000 1.092 572 S CB 1.765 64.989 63.200 0.040 0.000 0.988 572 S HN 0.151 nan 8.310 nan 0.000 0.470 573 V N 1.100 121.048 119.914 0.056 0.000 2.872 573 V HA 0.321 4.434 4.120 -0.012 0.000 0.307 573 V C 0.374 176.502 176.094 0.057 0.000 1.072 573 V CA 0.037 62.370 62.300 0.056 0.000 1.148 573 V CB 0.095 31.954 31.823 0.060 0.000 0.954 573 V HN 0.934 nan 8.190 nan 0.000 0.490 574 D N 0.244 120.674 120.400 0.050 0.000 3.077 574 D HA -0.154 4.479 4.640 -0.012 0.000 0.212 574 D C 0.100 176.415 176.300 0.025 0.000 1.125 574 D CA 1.616 55.643 54.000 0.046 0.000 0.970 574 D CB -1.190 39.648 40.800 0.065 0.000 1.110 574 D HN 1.148 nan 8.370 nan 0.000 0.419 575 D N 0.476 120.887 120.400 0.019 0.000 2.377 575 D HA 0.504 5.137 4.640 -0.012 0.000 0.245 575 D C 0.562 176.871 176.300 0.014 0.000 1.196 575 D CA -0.357 53.646 54.000 0.005 0.000 0.962 575 D CB 1.047 41.852 40.800 0.007 0.000 1.127 575 D HN 0.243 nan 8.370 nan 0.000 0.471 576 L N -0.524 120.705 121.223 0.010 0.000 2.526 576 L HA 0.302 4.635 4.340 -0.012 0.000 0.263 576 L C -1.269 175.615 176.870 0.023 0.000 0.943 576 L CA -0.554 54.296 54.840 0.017 0.000 0.859 576 L CB 2.349 44.412 42.059 0.007 0.000 1.313 576 L HN 0.486 nan 8.230 nan 0.000 0.406 577 T N 2.988 117.562 114.554 0.033 0.000 2.771 577 T HA 0.799 5.142 4.350 -0.012 0.000 0.281 577 T C -0.298 174.422 174.700 0.034 0.000 0.982 577 T CA -0.379 61.744 62.100 0.038 0.000 0.978 577 T CB 1.668 70.564 68.868 0.047 0.000 0.930 577 T HN 0.658 nan 8.240 nan 0.000 0.447 578 A N 2.183 125.022 122.820 0.032 0.000 2.572 578 A HA 1.011 5.324 4.320 -0.012 0.000 0.295 578 A C -0.125 177.490 177.584 0.051 0.000 1.072 578 A CA -0.502 51.555 52.037 0.034 0.000 0.691 578 A CB 1.872 20.887 19.000 0.026 0.000 1.291 578 A HN 1.088 nan 8.150 nan 0.000 0.404 579 G N -1.014 107.827 108.800 0.069 0.000 2.731 579 G HA2 0.785 4.738 3.960 -0.012 0.000 0.309 579 G HA3 0.785 4.738 3.960 -0.012 0.000 0.309 579 G C -1.212 173.810 174.900 0.203 0.000 1.273 579 G CA 0.317 45.495 45.100 0.129 0.000 0.798 579 G HN 2.132 nan 8.290 nan 0.000 0.509 580 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 580 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 580 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 580 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758