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 3dv1_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.650 176.600 0.083 0.000 1.382 1 E CA 0.000 56.442 56.400 0.069 0.000 0.976 1 E CB 0.000 29.749 29.700 0.081 0.000 0.812 2 M N 1.196 120.840 119.600 0.073 0.000 2.492 2 M HA 0.150 4.599 4.480 -0.052 0.000 0.255 2 M C 0.620 176.948 176.300 0.047 0.000 1.139 2 M CA 0.333 55.681 55.300 0.081 0.000 1.096 2 M CB 0.902 33.559 32.600 0.095 0.000 1.360 2 M HN -0.184 nan 8.290 nan 0.000 0.480 3 V N 2.507 122.437 119.914 0.028 0.000 2.788 3 V HA -0.125 3.963 4.120 -0.052 0.000 0.307 3 V C 1.023 177.106 176.094 -0.019 0.000 1.069 3 V CA 0.786 63.090 62.300 0.008 0.000 1.173 3 V CB 0.349 32.169 31.823 -0.005 0.000 0.925 3 V HN 0.572 nan 8.190 nan 0.000 0.492 4 D N 2.674 123.063 120.400 -0.017 0.000 2.981 4 D HA -0.168 4.441 4.640 -0.052 0.000 0.223 4 D C 0.889 177.148 176.300 -0.068 0.000 1.151 4 D CA 0.987 54.964 54.000 -0.037 0.000 0.827 4 D CB -0.438 40.332 40.800 -0.050 0.000 1.101 4 D HN 0.946 nan 8.370 nan 0.000 0.426 5 N N 0.177 118.855 118.700 -0.037 0.000 2.322 5 N HA 0.045 4.753 4.740 -0.052 0.000 0.194 5 N C 0.538 176.048 175.510 -0.001 0.000 1.126 5 N CA 0.144 53.177 53.050 -0.027 0.000 0.845 5 N CB 0.015 38.541 38.487 0.065 0.000 0.976 5 N HN 0.355 nan 8.380 nan 0.000 0.475 6 L N 0.270 121.480 121.223 -0.022 0.000 2.334 6 L HA 0.579 4.888 4.340 -0.052 0.000 0.276 6 L C 0.236 177.032 176.870 -0.123 0.000 1.014 6 L CA -0.835 53.976 54.840 -0.049 0.000 0.815 6 L CB 1.649 43.724 42.059 0.027 0.000 1.268 6 L HN -0.058 nan 8.230 nan 0.000 0.428 7 R N 1.043 121.306 120.500 -0.396 0.000 2.855 7 R HA 0.882 5.191 4.340 -0.052 0.000 0.266 7 R C -0.574 175.238 176.300 -0.813 0.000 1.034 7 R CA -0.810 54.992 56.100 -0.498 0.000 0.944 7 R CB 2.334 32.369 30.300 -0.443 0.000 1.219 7 R HN 0.847 nan 8.270 nan 0.000 0.474 8 G N 0.576 109.107 108.800 -0.449 0.000 2.320 8 G HA2 0.291 4.220 3.960 -0.052 0.000 0.296 8 G HA3 0.291 4.220 3.960 -0.052 0.000 0.296 8 G C -1.806 173.016 174.900 -0.130 0.000 1.306 8 G CA -0.633 44.306 45.100 -0.267 0.000 0.836 8 G HN 0.133 nan 8.290 nan 0.000 0.517 9 K N 0.563 120.921 120.400 -0.069 0.000 2.345 9 K HA 0.634 4.923 4.320 -0.052 0.000 0.255 9 K C 0.155 176.702 176.600 -0.090 0.000 0.934 9 K CA -0.720 55.537 56.287 -0.050 0.000 0.801 9 K CB 1.736 34.243 32.500 0.012 0.000 1.137 9 K HN 0.667 nan 8.250 nan 0.000 0.424 10 S N 0.898 116.553 115.700 -0.075 0.000 2.784 10 S HA 0.086 4.525 4.470 -0.052 0.000 0.322 10 S C 1.228 175.819 174.600 -0.016 0.000 1.234 10 S CA 1.783 59.956 58.200 -0.046 0.000 1.064 10 S CB -0.530 62.669 63.200 -0.001 0.000 0.787 10 S HN 0.854 nan 8.310 nan 0.000 0.506 11 G N 4.139 112.937 108.800 -0.003 0.000 2.184 11 G HA2 -0.258 3.671 3.960 -0.052 0.000 0.264 11 G HA3 -0.258 3.671 3.960 -0.052 0.000 0.264 11 G C 0.358 175.280 174.900 0.036 0.000 0.975 11 G CA 0.719 45.835 45.100 0.026 0.000 0.642 11 G HN 0.765 nan 8.290 nan 0.000 0.536 12 Q N -0.334 119.486 119.800 0.033 0.000 2.139 12 Q HA 0.470 4.779 4.340 -0.052 0.000 0.219 12 Q C 1.015 177.134 176.000 0.198 0.000 0.805 12 Q CA 0.115 55.994 55.803 0.127 0.000 1.024 12 Q CB 1.376 30.185 28.738 0.118 0.000 1.163 12 Q HN 1.664 nan 8.270 nan 0.000 0.485 13 G N 0.924 109.742 108.800 0.030 0.000 2.716 13 G HA2 -0.266 3.663 3.960 -0.052 0.000 0.686 13 G HA3 -0.266 3.663 3.960 -0.052 0.000 0.686 13 G C -1.137 173.700 174.900 -0.104 0.000 1.337 13 G CA -0.888 44.197 45.100 -0.025 0.000 0.829 13 G HN 0.174 nan 8.290 nan 0.000 0.599 14 Y N 0.242 120.493 120.300 -0.082 0.000 2.334 14 Y HA 0.658 5.177 4.550 -0.051 0.000 0.328 14 Y C 0.786 176.623 175.900 -0.105 0.000 1.130 14 Y CA 0.043 58.074 58.100 -0.116 0.000 1.163 14 Y CB 1.538 39.932 38.460 -0.110 0.000 1.207 14 Y HN 0.807 nan 8.280 nan 0.000 0.471 15 Y N -0.118 120.214 120.300 0.052 0.000 2.553 15 Y HA 0.796 5.320 4.550 -0.043 0.000 0.347 15 Y C -1.683 174.242 175.900 0.042 0.000 1.019 15 Y CA -1.745 56.353 58.100 -0.004 0.000 1.032 15 Y CB 0.816 39.289 38.460 0.021 0.000 1.284 15 Y HN 0.451 nan 8.280 nan 0.000 0.466 16 V N 1.937 121.986 119.914 0.226 0.000 2.815 16 V HA 0.438 4.527 4.120 -0.052 0.000 0.314 16 V C -0.696 175.524 176.094 0.211 0.000 1.064 16 V CA -0.844 61.553 62.300 0.163 0.000 0.952 16 V CB 1.814 33.669 31.823 0.054 0.000 1.020 16 V HN 0.993 nan 8.190 nan 0.000 0.439 17 E N 4.892 125.212 120.200 0.200 0.000 2.313 17 E HA 0.529 4.848 4.350 -0.052 0.000 0.276 17 E C -0.873 175.762 176.600 0.059 0.000 1.031 17 E CA -0.290 56.201 56.400 0.152 0.000 0.857 17 E CB 0.974 30.776 29.700 0.169 0.000 1.040 17 E HN 0.690 nan 8.360 nan 0.000 0.408 18 M N 1.861 121.481 119.600 0.034 0.000 2.618 18 M HA 0.321 4.770 4.480 -0.052 0.000 0.281 18 M C -0.893 175.411 176.300 0.008 0.000 1.267 18 M CA -0.946 54.350 55.300 -0.008 0.000 0.845 18 M CB 2.567 35.139 32.600 -0.045 0.000 1.732 18 M HN 0.588 nan 8.290 nan 0.000 0.461 19 T N -0.290 114.266 114.554 0.003 0.000 2.861 19 T HA 0.811 5.130 4.350 -0.052 0.000 0.287 19 T C -0.819 173.895 174.700 0.024 0.000 1.003 19 T CA -0.775 61.334 62.100 0.015 0.000 0.977 19 T CB 1.486 70.362 68.868 0.013 0.000 0.996 19 T HN 0.703 nan 8.240 nan 0.000 0.448 20 V N -0.582 119.339 119.914 0.012 0.000 2.735 20 V HA 1.006 5.094 4.120 -0.052 0.000 0.310 20 V C 0.468 176.609 176.094 0.077 0.000 1.061 20 V CA 0.122 62.419 62.300 -0.006 0.000 0.913 20 V CB 0.635 32.312 31.823 -0.243 0.000 1.005 20 V HN 2.051 nan 8.190 nan 0.000 0.428 21 G N 3.018 111.897 108.800 0.131 0.000 2.756 21 G HA2 0.124 4.053 3.960 -0.052 0.000 0.678 21 G HA3 0.124 4.053 3.960 -0.052 0.000 0.678 21 G C -0.433 174.542 174.900 0.125 0.000 1.349 21 G CA -0.313 44.900 45.100 0.187 0.000 0.847 21 G HN 1.799 nan 8.290 nan 0.000 0.548 22 S N 2.539 118.311 115.700 0.119 0.000 2.756 22 S HA 0.698 5.137 4.470 -0.052 0.000 0.303 22 S C -2.074 172.567 174.600 0.069 0.000 1.135 22 S CA -0.627 57.622 58.200 0.082 0.000 1.066 22 S CB 2.612 65.858 63.200 0.075 0.000 1.008 22 S HN 0.821 nan 8.310 nan 0.000 0.482 23 P HA 0.286 nan 4.420 nan 0.000 0.272 23 P C -2.915 174.418 177.300 0.054 0.000 1.230 23 P CA -1.635 61.492 63.100 0.045 0.000 0.788 23 P CB -0.708 31.011 31.700 0.031 0.000 0.949 24 P HA 0.053 nan 4.420 nan 0.000 0.261 24 P C -0.449 176.877 177.300 0.044 0.000 1.183 24 P CA 0.816 63.943 63.100 0.046 0.000 0.761 24 P CB 0.103 31.820 31.700 0.029 0.000 0.785 25 Q N 1.741 121.575 119.800 0.057 0.000 2.348 25 Q HA 0.283 4.592 4.340 -0.052 0.000 0.265 25 Q C -0.341 175.679 176.000 0.034 0.000 0.998 25 Q CA -0.454 55.382 55.803 0.054 0.000 0.831 25 Q CB 1.171 29.975 28.738 0.110 0.000 1.251 25 Q HN 0.358 nan 8.270 nan 0.000 0.456 26 T N 3.743 118.309 114.554 0.021 0.000 2.884 26 T HA 0.490 4.809 4.350 -0.052 0.000 0.298 26 T C -0.211 174.500 174.700 0.018 0.000 0.998 26 T CA -0.040 62.071 62.100 0.018 0.000 1.124 26 T CB 0.275 69.153 68.868 0.016 0.000 0.931 26 T HN 0.352 nan 8.240 nan 0.000 0.531 27 L N 3.070 124.307 121.223 0.024 0.000 2.506 27 L HA 0.444 4.752 4.340 -0.052 0.000 0.257 27 L C -0.660 176.234 176.870 0.039 0.000 0.964 27 L CA -1.237 53.616 54.840 0.023 0.000 0.836 27 L CB 2.182 44.255 42.059 0.023 0.000 1.384 27 L HN 0.433 nan 8.230 nan 0.000 0.410 28 N N 2.866 121.572 118.700 0.010 0.000 2.434 28 N HA 0.496 5.204 4.740 -0.052 0.000 0.272 28 N C -0.970 174.588 175.510 0.079 0.000 1.040 28 N CA -0.351 52.707 53.050 0.012 0.000 0.956 28 N CB 1.725 40.017 38.487 -0.325 0.000 1.108 28 N HN 0.304 nan 8.380 nan 0.000 0.481 29 I N 2.495 123.145 120.570 0.133 0.000 2.378 29 I HA 0.281 4.420 4.170 -0.052 0.000 0.291 29 I C 0.391 176.525 176.117 0.028 0.000 0.992 29 I CA -0.865 60.496 61.300 0.102 0.000 1.154 29 I CB 1.356 39.418 38.000 0.103 0.000 1.315 29 I HN 0.304 nan 8.210 nan 0.000 0.448 30 L N 7.082 128.193 121.223 -0.188 0.000 2.455 30 L HA 0.198 4.507 4.340 -0.052 0.000 0.272 30 L C -0.230 176.506 176.870 -0.223 0.000 1.174 30 L CA 0.000 54.602 54.840 -0.397 0.000 0.869 30 L CB 0.839 42.251 42.059 -1.079 0.000 1.130 30 L HN 0.333 nan 8.230 nan 0.000 0.474 31 V N 4.734 124.556 119.914 -0.153 0.000 2.389 31 V HA 0.172 4.261 4.120 -0.052 0.000 0.264 31 V C -0.391 175.617 176.094 -0.143 0.000 1.049 31 V CA -0.143 62.069 62.300 -0.146 0.000 0.932 31 V CB 0.985 32.731 31.823 -0.128 0.000 1.011 31 V HN 0.735 nan 8.190 nan 0.000 0.475 32 D N 2.983 123.306 120.400 -0.128 0.000 2.420 32 D HA 0.240 4.849 4.640 -0.052 0.000 0.255 32 D C 1.194 177.477 176.300 -0.028 0.000 1.185 32 D CA -0.174 53.784 54.000 -0.070 0.000 0.904 32 D CB 1.412 42.188 40.800 -0.041 0.000 1.102 32 D HN 0.605 nan 8.370 nan 0.000 0.534 33 T N -0.365 114.167 114.554 -0.036 0.000 3.163 33 T HA 0.069 4.387 4.350 -0.052 0.000 0.260 33 T C 1.627 176.468 174.700 0.235 0.000 1.156 33 T CA 0.347 62.480 62.100 0.054 0.000 1.072 33 T CB 0.167 68.947 68.868 -0.147 0.000 0.937 33 T HN 0.294 nan 8.240 nan 0.000 0.528 34 G N 0.795 109.702 108.800 0.178 0.000 3.042 34 G HA2 0.409 4.337 3.960 -0.052 0.000 0.212 34 G HA3 0.409 4.337 3.960 -0.052 0.000 0.212 34 G C 0.388 175.433 174.900 0.240 0.000 1.166 34 G CA 0.149 45.400 45.100 0.252 0.000 0.767 34 G HN 0.776 nan 8.290 nan 0.000 0.546 35 S N -2.065 113.728 115.700 0.155 0.000 2.705 35 S HA 0.645 5.084 4.470 -0.052 0.000 0.280 35 S C -0.045 174.592 174.600 0.061 0.000 1.174 35 S CA -0.297 57.971 58.200 0.113 0.000 0.823 35 S CB 1.803 65.183 63.200 0.300 0.000 1.162 35 S HN -0.086 nan 8.310 nan 0.000 0.487 36 S N 0.101 115.831 115.700 0.051 0.000 2.900 36 S HA 0.382 4.820 4.470 -0.052 0.000 0.253 36 S C -0.555 174.128 174.600 0.137 0.000 1.029 36 S CA -0.437 57.800 58.200 0.062 0.000 1.096 36 S CB -0.362 62.844 63.200 0.010 0.000 1.067 36 S HN 0.673 nan 8.310 nan 0.000 0.610 37 N N 1.271 120.091 118.700 0.199 0.000 2.430 37 N HA 0.457 5.165 4.740 -0.052 0.000 0.292 37 N C -1.276 174.447 175.510 0.354 0.000 1.051 37 N CA -0.421 52.797 53.050 0.280 0.000 0.917 37 N CB 1.032 39.726 38.487 0.345 0.000 1.164 37 N HN 0.282 nan 8.380 nan 0.000 0.484 38 F N 2.066 122.099 119.950 0.138 0.000 2.391 38 F HA 0.678 5.176 4.527 -0.049 0.000 0.359 38 F C -0.439 175.368 175.800 0.012 0.000 1.122 38 F CA -0.640 57.392 58.000 0.053 0.000 1.120 38 F CB 0.351 39.374 39.000 0.038 0.000 1.142 38 F HN 0.460 nan 8.300 nan 0.000 0.483 39 A N 5.699 128.357 122.820 -0.269 0.000 2.515 39 A HA 0.770 5.059 4.320 -0.052 0.000 0.298 39 A C -1.474 175.813 177.584 -0.495 0.000 1.059 39 A CA -0.520 51.187 52.037 -0.549 0.000 0.698 39 A CB 1.795 20.263 19.000 -0.887 0.000 1.289 39 A HN 1.016 nan 8.150 nan 0.000 0.404 40 V N -0.773 118.874 119.914 -0.445 0.000 2.925 40 V HA 0.915 5.004 4.120 -0.052 0.000 0.311 40 V C 0.341 176.425 176.094 -0.015 0.000 1.104 40 V CA -0.233 61.961 62.300 -0.176 0.000 0.954 40 V CB 1.255 32.927 31.823 -0.252 0.000 1.022 40 V HN 1.804 nan 8.190 nan 0.000 0.427 41 G N 1.674 110.585 108.800 0.185 0.000 2.305 41 G HA2 0.517 4.446 3.960 -0.052 0.000 0.243 41 G HA3 0.517 4.446 3.960 -0.052 0.000 0.243 41 G C 0.504 175.453 174.900 0.081 0.000 1.288 41 G CA 0.163 45.359 45.100 0.160 0.000 0.901 41 G HN 2.014 nan 8.290 nan 0.000 0.516 42 A N 1.285 124.083 122.820 -0.037 0.000 2.616 42 A HA 0.796 5.085 4.320 -0.052 0.000 0.294 42 A C 0.590 177.915 177.584 -0.431 0.000 1.091 42 A CA 0.702 52.687 52.037 -0.086 0.000 0.971 42 A CB 0.015 18.989 19.000 -0.043 0.000 1.222 42 A HN 2.056 nan 8.150 nan 0.000 0.521 43 A N -0.385 121.955 122.820 -0.800 0.000 2.597 43 A HA 0.697 4.986 4.320 -0.052 0.000 0.292 43 A C -3.311 173.709 177.584 -0.940 0.000 1.057 43 A CA -1.110 50.319 52.037 -1.015 0.000 0.674 43 A CB 0.119 18.878 19.000 -0.402 0.000 1.278 43 A HN 0.017 nan 8.150 nan 0.000 0.416 44 P HA 0.242 nan 4.420 nan 0.000 0.267 44 P C -0.701 176.566 177.300 -0.056 0.000 1.195 44 P CA 0.819 63.832 63.100 -0.146 0.000 0.773 44 P CB 0.139 31.818 31.700 -0.035 0.000 0.837 45 H N 1.618 120.618 119.070 -0.116 0.000 3.139 45 H HA 0.120 4.638 4.556 -0.063 0.000 0.325 45 H C -2.325 172.919 175.328 -0.139 0.000 1.146 45 H CA -1.254 54.700 56.048 -0.158 0.000 1.351 45 H CB 1.294 30.918 29.762 -0.230 0.000 2.005 45 H HN 0.152 nan 8.280 nan 0.000 0.517 46 P HA -0.082 nan 4.420 nan 0.000 0.217 46 P C 1.052 178.519 177.300 0.278 0.000 1.148 46 P CA 1.507 64.525 63.100 -0.137 0.000 0.834 46 P CB -0.024 31.421 31.700 -0.426 0.000 0.783 47 F N -2.259 117.860 119.950 0.282 0.000 2.727 47 F HA 0.170 4.661 4.527 -0.060 0.000 0.302 47 F C 0.892 176.549 175.800 -0.237 0.000 1.097 47 F CA -0.650 57.359 58.000 0.014 0.000 1.330 47 F CB 0.214 39.206 39.000 -0.014 0.000 1.084 47 F HN -0.214 nan 8.300 nan 0.000 0.578 48 L N 0.401 121.609 121.223 -0.025 0.000 2.264 48 L HA 0.223 4.531 4.340 -0.052 0.000 0.289 48 L C 0.897 177.778 176.870 0.019 0.000 1.044 48 L CA -0.282 54.439 54.840 -0.198 0.000 0.807 48 L CB 1.081 42.982 42.059 -0.263 0.000 1.192 48 L HN 0.198 nan 8.230 nan 0.000 0.425 49 H N 3.124 122.134 119.070 -0.100 0.000 2.512 49 H HA 0.076 4.591 4.556 -0.068 0.000 0.279 49 H C 0.201 175.472 175.328 -0.095 0.000 0.999 49 H CA 0.084 56.084 56.048 -0.080 0.000 1.283 49 H CB 0.417 30.124 29.762 -0.091 0.000 1.421 49 H HN 0.534 nan 8.280 nan 0.000 0.554 50 R N -0.537 119.968 120.500 0.008 0.000 2.728 50 R HA 0.333 4.642 4.340 -0.052 0.000 0.274 50 R C -2.008 174.267 176.300 -0.041 0.000 1.030 50 R CA -1.041 54.995 56.100 -0.106 0.000 0.876 50 R CB 1.404 31.648 30.300 -0.092 0.000 1.259 50 R HN 0.049 nan 8.270 nan 0.000 0.468 51 Y N -2.238 118.039 120.300 -0.037 0.000 2.689 51 Y HA 0.492 5.028 4.550 -0.023 0.000 0.333 51 Y C -1.692 174.235 175.900 0.046 0.000 1.208 51 Y CA -1.791 56.294 58.100 -0.025 0.000 1.055 51 Y CB 0.455 38.878 38.460 -0.062 0.000 1.304 51 Y HN 0.615 nan 8.280 nan 0.000 0.455 52 Y N 2.799 123.218 120.300 0.199 0.000 2.496 52 Y HA 0.355 4.871 4.550 -0.056 0.000 0.334 52 Y C -0.503 175.479 175.900 0.137 0.000 1.080 52 Y CA -0.570 57.576 58.100 0.077 0.000 1.355 52 Y CB 0.804 39.254 38.460 -0.017 0.000 1.193 52 Y HN 0.681 nan 8.280 nan 0.000 0.523 53 Q N 7.279 127.005 119.800 -0.124 0.000 2.506 53 Q HA 0.278 4.587 4.340 -0.052 0.000 0.242 53 Q C 0.920 176.596 176.000 -0.540 0.000 1.060 53 Q CA -0.468 55.193 55.803 -0.237 0.000 0.826 53 Q CB 1.062 29.748 28.738 -0.087 0.000 1.169 53 Q HN 0.816 nan 8.270 nan 0.000 0.521 54 R N 1.146 121.107 120.500 -0.898 0.000 2.117 54 R HA -0.229 4.080 4.340 -0.052 0.000 0.243 54 R C 2.158 178.161 176.300 -0.494 0.000 1.143 54 R CA 1.733 57.213 56.100 -1.033 0.000 0.968 54 R CB 0.031 29.491 30.300 -1.399 0.000 0.863 54 R HN 0.621 nan 8.270 nan 0.000 0.444 55 Q N 1.040 120.657 119.800 -0.304 0.000 2.181 55 Q HA -0.176 4.132 4.340 -0.052 0.000 0.205 55 Q C 1.712 177.669 176.000 -0.071 0.000 0.980 55 Q CA 1.537 57.264 55.803 -0.127 0.000 0.862 55 Q CB -0.371 28.315 28.738 -0.086 0.000 0.905 55 Q HN 0.442 nan 8.270 nan 0.000 0.429 56 L N 1.171 122.340 121.223 -0.090 0.000 2.599 56 L HA 0.166 4.475 4.340 -0.052 0.000 0.230 56 L C 0.954 177.827 176.870 0.005 0.000 1.141 56 L CA -0.074 54.745 54.840 -0.035 0.000 0.877 56 L CB 0.169 42.206 42.059 -0.037 0.000 1.009 56 L HN 0.020 nan 8.230 nan 0.000 0.447 57 S N -0.737 114.971 115.700 0.013 0.000 2.456 57 S HA 0.216 4.654 4.470 -0.052 0.000 0.316 57 S C 1.118 175.796 174.600 0.131 0.000 1.089 57 S CA -0.520 57.738 58.200 0.097 0.000 1.101 57 S CB 1.370 64.674 63.200 0.174 0.000 0.995 57 S HN 0.281 nan 8.310 nan 0.000 0.468 58 S N 2.839 118.603 115.700 0.107 0.000 2.496 58 S HA -0.061 4.378 4.470 -0.052 0.000 0.224 58 S C 1.434 176.098 174.600 0.107 0.000 0.996 58 S CA 0.895 59.152 58.200 0.095 0.000 0.927 58 S CB -0.631 62.607 63.200 0.064 0.000 0.774 58 S HN 0.841 nan 8.310 nan 0.000 0.524 59 T N -2.007 112.626 114.554 0.132 0.000 3.107 59 T HA 0.202 4.521 4.350 -0.052 0.000 0.249 59 T C 0.262 175.059 174.700 0.162 0.000 1.096 59 T CA -0.515 61.658 62.100 0.122 0.000 1.012 59 T CB -0.696 68.240 68.868 0.113 0.000 0.977 59 T HN 0.436 nan 8.240 nan 0.000 0.527 60 Y N 3.145 123.497 120.300 0.086 0.000 2.511 60 Y HA 0.428 4.953 4.550 -0.042 0.000 0.332 60 Y C 0.059 176.001 175.900 0.070 0.000 1.177 60 Y CA -1.212 56.949 58.100 0.102 0.000 1.422 60 Y CB 0.435 38.948 38.460 0.088 0.000 1.271 60 Y HN 0.030 nan 8.280 nan 0.000 0.550 61 R N 4.920 124.990 120.500 -0.717 0.000 2.502 61 R HA 0.169 4.478 4.340 -0.052 0.000 0.300 61 R C -1.460 174.331 176.300 -0.849 0.000 0.984 61 R CA -0.994 54.723 56.100 -0.638 0.000 0.882 61 R CB 1.196 31.353 30.300 -0.238 0.000 1.180 61 R HN 0.665 nan 8.270 nan 0.000 0.444 62 D N 3.328 123.287 120.400 -0.736 0.000 2.351 62 D HA 0.060 4.669 4.640 -0.052 0.000 0.251 62 D C 0.650 176.874 176.300 -0.127 0.000 1.137 62 D CA -0.009 53.800 54.000 -0.319 0.000 0.879 62 D CB 1.277 42.030 40.800 -0.078 0.000 1.181 62 D HN 0.504 nan 8.370 nan 0.000 0.448 63 L N 3.480 124.685 121.223 -0.031 0.000 2.567 63 L HA 0.172 4.481 4.340 -0.052 0.000 0.225 63 L C 0.901 177.782 176.870 0.018 0.000 1.119 63 L CA -0.095 54.744 54.840 -0.001 0.000 0.871 63 L CB -0.014 42.063 42.059 0.030 0.000 1.036 63 L HN 0.450 nan 8.230 nan 0.000 0.459 64 R N 1.315 121.834 120.500 0.032 0.000 3.205 64 R HA -0.175 4.134 4.340 -0.052 0.000 0.249 64 R C -0.727 175.597 176.300 0.041 0.000 0.937 64 R CA 0.671 56.793 56.100 0.037 0.000 0.641 64 R CB -1.627 28.686 30.300 0.022 0.000 1.114 64 R HN 0.342 nan 8.270 nan 0.000 0.451 65 K N -0.820 119.613 120.400 0.056 0.000 2.543 65 K HA 0.388 4.676 4.320 -0.052 0.000 0.255 65 K C 0.134 176.779 176.600 0.075 0.000 0.934 65 K CA -0.226 56.095 56.287 0.057 0.000 0.810 65 K CB 2.191 34.724 32.500 0.054 0.000 1.315 65 K HN 0.192 nan 8.250 nan 0.000 0.433 66 G N 0.600 109.442 108.800 0.070 0.000 2.528 66 G HA2 0.592 4.521 3.960 -0.052 0.000 0.289 66 G HA3 0.592 4.521 3.960 -0.052 0.000 0.289 66 G C -1.103 173.861 174.900 0.107 0.000 1.192 66 G CA -0.413 44.741 45.100 0.090 0.000 0.921 66 G HN 0.338 nan 8.290 nan 0.000 0.512 67 V N -0.235 119.767 119.914 0.147 0.000 3.048 67 V HA 0.731 4.820 4.120 -0.052 0.000 0.303 67 V C -2.170 174.012 176.094 0.147 0.000 1.214 67 V CA -0.929 61.459 62.300 0.147 0.000 0.984 67 V CB 2.027 33.972 31.823 0.202 0.000 1.054 67 V HN 0.930 nan 8.190 nan 0.000 0.430 68 Y N 4.510 124.706 120.300 -0.173 0.000 2.433 68 Y HA 0.804 5.322 4.550 -0.053 0.000 0.337 68 Y C -1.513 174.014 175.900 -0.622 0.000 1.026 68 Y CA -0.670 57.216 58.100 -0.358 0.000 1.037 68 Y CB 2.257 40.586 38.460 -0.219 0.000 1.245 68 Y HN 0.512 nan 8.280 nan 0.000 0.443 69 V N 8.575 127.435 119.914 -1.757 0.000 2.524 69 V HA 0.514 4.603 4.120 -0.052 0.000 0.297 69 V C -2.625 172.409 176.094 -1.767 0.000 1.035 69 V CA -1.481 59.796 62.300 -1.704 0.000 0.867 69 V CB 2.064 32.798 31.823 -1.814 0.000 1.004 69 V HN 0.665 nan 8.190 nan 0.000 0.426 70 P HA 0.580 nan 4.420 nan 0.000 0.301 70 P C -1.775 175.137 177.300 -0.646 0.000 1.337 70 P CA -0.535 62.085 63.100 -0.801 0.000 0.889 70 P CB 1.789 33.240 31.700 -0.415 0.000 1.050 71 Y N -0.546 119.654 120.300 -0.166 0.000 2.650 71 Y HA 0.296 4.814 4.550 -0.053 0.000 0.331 71 Y C 2.330 178.224 175.900 -0.009 0.000 1.082 71 Y CA -0.383 57.689 58.100 -0.048 0.000 1.171 71 Y CB 0.260 38.738 38.460 0.031 0.000 1.326 71 Y HN 0.194 nan 8.280 nan 0.000 0.513 72 T N -0.188 114.482 114.554 0.194 0.000 2.699 72 T HA -0.190 4.128 4.350 -0.052 0.000 0.268 72 T C 0.067 174.830 174.700 0.105 0.000 1.036 72 T CA 1.594 63.754 62.100 0.100 0.000 1.147 72 T CB -0.227 68.681 68.868 0.066 0.000 0.862 72 T HN 0.432 nan 8.240 nan 0.000 0.446 73 Q N -0.436 119.452 119.800 0.147 0.000 2.275 73 Q HA 0.514 4.823 4.340 -0.052 0.000 0.266 73 Q C -0.409 175.717 176.000 0.210 0.000 1.002 73 Q CA -0.500 55.387 55.803 0.140 0.000 0.761 73 Q CB 2.364 31.163 28.738 0.101 0.000 1.255 73 Q HN 0.476 nan 8.270 nan 0.000 0.446 74 G N 2.382 111.318 108.800 0.226 0.000 2.617 74 G HA2 -0.039 3.889 3.960 -0.052 0.000 0.686 74 G HA3 -0.039 3.889 3.960 -0.052 0.000 0.686 74 G C -1.347 173.743 174.900 0.316 0.000 1.214 74 G CA -0.587 44.705 45.100 0.320 0.000 0.796 74 G HN 0.618 nan 8.290 nan 0.000 0.654 75 K N -0.463 120.064 120.400 0.211 0.000 2.625 75 K HA 0.776 5.064 4.320 -0.052 0.000 0.284 75 K C -0.694 175.834 176.600 -0.122 0.000 0.984 75 K CA -1.065 55.150 56.287 -0.121 0.000 0.865 75 K CB 1.703 34.117 32.500 -0.143 0.000 1.468 75 K HN 1.680 nan 8.250 nan 0.000 0.407 76 W N 0.547 121.648 121.300 -0.331 0.000 3.025 76 W HA 0.544 5.178 4.660 -0.044 0.000 0.343 76 W C -1.684 174.756 176.519 -0.132 0.000 1.246 76 W CA -0.707 56.491 57.345 -0.246 0.000 1.178 76 W CB 1.015 30.197 29.460 -0.463 0.000 1.463 76 W HN 0.912 nan 8.180 nan 0.000 0.578 77 E N 1.138 121.606 120.200 0.447 0.000 2.367 77 E HA 0.823 5.141 4.350 -0.052 0.000 0.273 77 E C -0.645 176.213 176.600 0.430 0.000 0.903 77 E CA -0.815 55.825 56.400 0.401 0.000 0.764 77 E CB 2.619 32.484 29.700 0.275 0.000 1.252 77 E HN 0.814 nan 8.360 nan 0.000 0.446 78 G N 0.715 109.733 108.800 0.364 0.000 2.561 78 G HA2 0.377 4.306 3.960 -0.052 0.000 0.310 78 G HA3 0.377 4.306 3.960 -0.052 0.000 0.310 78 G C -1.650 173.354 174.900 0.174 0.000 1.292 78 G CA -0.678 44.555 45.100 0.221 0.000 0.811 78 G HN 0.541 nan 8.290 nan 0.000 0.482 79 E N -0.262 120.014 120.200 0.126 0.000 2.183 79 E HA 0.649 4.968 4.350 -0.052 0.000 0.271 79 E C -0.523 176.163 176.600 0.143 0.000 0.919 79 E CA -0.624 55.850 56.400 0.124 0.000 0.781 79 E CB 1.372 31.135 29.700 0.105 0.000 1.140 79 E HN 0.439 nan 8.360 nan 0.000 0.402 80 L N 3.025 124.333 121.223 0.142 0.000 2.439 80 L HA 0.826 5.135 4.340 -0.052 0.000 0.261 80 L C 0.785 177.751 176.870 0.159 0.000 1.153 80 L CA 0.073 54.999 54.840 0.144 0.000 0.808 80 L CB 1.250 43.381 42.059 0.120 0.000 1.126 80 L HN 0.775 nan 8.230 nan 0.000 0.460 81 G N -0.162 108.739 108.800 0.168 0.000 2.349 81 G HA2 0.499 4.428 3.960 -0.052 0.000 0.294 81 G HA3 0.499 4.428 3.960 -0.052 0.000 0.294 81 G C -1.312 173.681 174.900 0.154 0.000 1.380 81 G CA -0.066 45.122 45.100 0.147 0.000 0.811 81 G HN 0.629 nan 8.290 nan 0.000 0.519 82 T N -1.962 112.651 114.554 0.098 0.000 2.906 82 T HA 0.816 5.135 4.350 -0.052 0.000 0.295 82 T C -1.368 173.442 174.700 0.182 0.000 1.075 82 T CA -0.579 61.601 62.100 0.133 0.000 1.005 82 T CB 2.990 71.903 68.868 0.074 0.000 1.136 82 T HN 0.755 nan 8.240 nan 0.000 0.498 83 D N -0.364 120.154 120.400 0.196 0.000 2.725 83 D HA 0.302 4.911 4.640 -0.052 0.000 0.292 83 D C -1.108 175.292 176.300 0.167 0.000 1.288 83 D CA -0.642 53.485 54.000 0.212 0.000 0.784 83 D CB 1.587 42.572 40.800 0.309 0.000 1.308 83 D HN 0.691 nan 8.370 nan 0.000 0.429 84 L N 1.058 122.368 121.223 0.146 0.000 2.331 84 L HA 0.536 4.845 4.340 -0.052 0.000 0.278 84 L C -0.126 176.819 176.870 0.125 0.000 1.106 84 L CA -0.574 54.337 54.840 0.118 0.000 0.824 84 L CB 1.139 43.253 42.059 0.093 0.000 1.142 84 L HN 0.084 nan 8.230 nan 0.000 0.443 85 V N 1.880 121.877 119.914 0.138 0.000 2.876 85 V HA 0.655 4.744 4.120 -0.052 0.000 0.312 85 V C -0.244 175.918 176.094 0.113 0.000 1.085 85 V CA -0.476 61.906 62.300 0.137 0.000 0.945 85 V CB 2.233 34.179 31.823 0.205 0.000 1.017 85 V HN 0.933 nan 8.190 nan 0.000 0.428 86 S N 3.381 119.118 115.700 0.061 0.000 2.579 86 S HA 0.784 5.223 4.470 -0.052 0.000 0.272 86 S C -1.227 173.377 174.600 0.007 0.000 1.141 86 S CA -0.770 57.458 58.200 0.047 0.000 0.843 86 S CB 1.999 65.217 63.200 0.029 0.000 1.122 86 S HN 0.522 nan 8.310 nan 0.000 0.468 87 I N 2.287 122.864 120.570 0.012 0.000 2.464 87 I HA 0.322 4.461 4.170 -0.052 0.000 0.277 87 I C -2.005 174.094 176.117 -0.030 0.000 1.040 87 I CA -2.414 58.880 61.300 -0.009 0.000 1.153 87 I CB 1.833 39.844 38.000 0.018 0.000 1.274 87 I HN 0.471 nan 8.210 nan 0.000 0.469 88 P HA -0.221 nan 4.420 nan 0.000 0.216 88 P C 0.551 177.703 177.300 -0.248 0.000 1.167 88 P CA 1.650 64.614 63.100 -0.226 0.000 0.933 88 P CB 0.037 31.514 31.700 -0.372 0.000 0.793 89 H N -0.881 118.210 119.070 0.035 0.000 2.672 89 H HA 0.512 5.037 4.556 -0.053 0.000 0.262 89 H C 1.045 176.396 175.328 0.038 0.000 1.577 89 H CA 0.261 56.330 56.048 0.036 0.000 1.183 89 H CB -0.594 29.189 29.762 0.036 0.000 1.546 89 H HN 0.159 nan 8.280 nan 0.000 0.502 90 G N 0.799 109.659 108.800 0.100 0.000 2.947 90 G HA2 0.280 4.208 3.960 -0.052 0.000 0.293 90 G HA3 0.280 4.208 3.960 -0.052 0.000 0.293 90 G C -2.669 172.273 174.900 0.069 0.000 1.243 90 G CA -1.156 43.998 45.100 0.090 0.000 0.802 90 G HN -0.031 nan 8.290 nan 0.000 0.560 91 P HA 0.065 nan 4.420 nan 0.000 0.268 91 P C -0.591 176.730 177.300 0.035 0.000 1.205 91 P CA -0.037 63.092 63.100 0.049 0.000 0.771 91 P CB 0.821 32.545 31.700 0.040 0.000 0.858 92 N N 1.755 120.473 118.700 0.030 0.000 2.819 92 N HA 0.255 4.964 4.740 -0.052 0.000 0.284 92 N C -0.809 174.714 175.510 0.021 0.000 1.196 92 N CA -0.351 52.712 53.050 0.022 0.000 1.114 92 N CB -0.010 38.489 38.487 0.020 0.000 1.437 92 N HN 0.144 nan 8.380 nan 0.000 0.518 93 V N 1.199 121.125 119.914 0.020 0.000 3.216 93 V HA 0.462 4.551 4.120 -0.052 0.000 0.302 93 V C -0.964 175.141 176.094 0.019 0.000 1.286 93 V CA -0.423 61.887 62.300 0.017 0.000 1.048 93 V CB 2.673 34.500 31.823 0.007 0.000 1.081 93 V HN 0.278 nan 8.190 nan 0.000 0.442 94 T N 2.769 117.332 114.554 0.016 0.000 2.881 94 T HA 0.705 5.024 4.350 -0.052 0.000 0.290 94 T C -0.949 173.758 174.700 0.012 0.000 1.000 94 T CA -0.240 61.876 62.100 0.027 0.000 0.978 94 T CB 1.444 70.331 68.868 0.032 0.000 0.997 94 T HN 1.178 nan 8.240 nan 0.000 0.443 95 V N 1.488 121.418 119.914 0.026 0.000 2.962 95 V HA 0.769 4.858 4.120 -0.052 0.000 0.313 95 V C -0.534 175.587 176.094 0.044 0.000 1.099 95 V CA -1.511 60.783 62.300 -0.010 0.000 0.971 95 V CB 2.004 33.757 31.823 -0.117 0.000 1.028 95 V HN 0.846 nan 8.190 nan 0.000 0.430 96 R N 2.394 122.909 120.500 0.025 0.000 2.202 96 R HA 0.811 5.119 4.340 -0.052 0.000 0.334 96 R C -0.301 176.041 176.300 0.071 0.000 1.036 96 R CA 0.414 56.551 56.100 0.062 0.000 0.878 96 R CB 0.875 31.200 30.300 0.041 0.000 1.067 96 R HN 1.307 nan 8.270 nan 0.000 0.457 97 A N 3.966 126.876 122.820 0.151 0.000 2.479 97 A HA 0.450 4.738 4.320 -0.052 0.000 0.296 97 A C -1.098 176.630 177.584 0.239 0.000 1.121 97 A CA -1.088 51.066 52.037 0.196 0.000 0.743 97 A CB 1.347 20.551 19.000 0.340 0.000 1.323 97 A HN 0.776 nan 8.150 nan 0.000 0.415 98 N N 0.323 119.164 118.700 0.236 0.000 2.518 98 N HA 0.423 5.132 4.740 -0.052 0.000 0.266 98 N C -0.922 174.756 175.510 0.280 0.000 1.196 98 N CA 0.602 53.782 53.050 0.217 0.000 0.947 98 N CB 0.683 39.278 38.487 0.181 0.000 1.098 98 N HN 0.510 nan 8.380 nan 0.000 0.450 99 I N 0.779 121.451 120.570 0.171 0.000 2.569 99 I HA 0.331 4.470 4.170 -0.052 0.000 0.290 99 I C -0.425 175.696 176.117 0.007 0.000 1.088 99 I CA -1.009 60.288 61.300 -0.005 0.000 1.047 99 I CB 2.011 39.947 38.000 -0.108 0.000 1.237 99 I HN 0.362 nan 8.210 nan 0.000 0.421 100 A N 4.760 127.521 122.820 -0.098 0.000 2.260 100 A HA 0.785 5.074 4.320 -0.052 0.000 0.308 100 A C 0.132 177.615 177.584 -0.169 0.000 1.254 100 A CA -0.468 51.537 52.037 -0.053 0.000 0.874 100 A CB 0.752 19.749 19.000 -0.006 0.000 1.153 100 A HN 0.806 nan 8.150 nan 0.000 0.527 101 A N 4.027 126.834 122.820 -0.021 0.000 2.415 101 A HA 0.519 4.808 4.320 -0.052 0.000 0.309 101 A C 0.133 177.676 177.584 -0.069 0.000 1.356 101 A CA -0.325 51.707 52.037 -0.008 0.000 0.998 101 A CB -0.544 18.485 19.000 0.049 0.000 1.145 101 A HN 0.771 nan 8.150 nan 0.000 0.545 102 I N 3.553 124.022 120.570 -0.169 0.000 2.578 102 I HA -0.016 4.123 4.170 -0.052 0.000 0.286 102 I C 1.574 177.693 176.117 0.003 0.000 1.126 102 I CA 0.421 61.641 61.300 -0.132 0.000 1.380 102 I CB 0.707 38.570 38.000 -0.229 0.000 1.408 102 I HN 0.831 nan 8.210 nan 0.000 0.532 103 T N 1.284 115.871 114.554 0.054 0.000 3.015 103 T HA 0.202 4.521 4.350 -0.052 0.000 0.250 103 T C 0.465 175.215 174.700 0.083 0.000 1.057 103 T CA -0.059 62.063 62.100 0.037 0.000 1.066 103 T CB 0.466 69.356 68.868 0.035 0.000 0.959 103 T HN 0.630 nan 8.240 nan 0.000 0.488 104 E N 0.436 120.726 120.200 0.150 0.000 2.375 104 E HA 0.509 4.828 4.350 -0.052 0.000 0.280 104 E C -1.634 175.110 176.600 0.239 0.000 0.972 104 E CA -0.588 55.919 56.400 0.178 0.000 0.782 104 E CB 2.065 31.843 29.700 0.130 0.000 1.229 104 E HN 0.352 nan 8.360 nan 0.000 0.439 105 S N 2.116 117.976 115.700 0.267 0.000 2.625 105 S HA 0.623 5.062 4.470 -0.052 0.000 0.271 105 S C -1.629 173.126 174.600 0.258 0.000 1.161 105 S CA -0.977 57.383 58.200 0.267 0.000 0.820 105 S CB 1.974 65.331 63.200 0.261 0.000 1.137 105 S HN 0.427 nan 8.310 nan 0.000 0.470 106 D N 0.144 120.688 120.400 0.239 0.000 2.736 106 D HA 0.394 5.003 4.640 -0.052 0.000 0.243 106 D C -0.875 175.571 176.300 0.243 0.000 1.304 106 D CA -0.384 53.745 54.000 0.216 0.000 0.934 106 D CB 0.941 41.839 40.800 0.162 0.000 1.382 106 D HN 0.731 nan 8.370 nan 0.000 0.571 107 K N 2.019 122.569 120.400 0.251 0.000 3.016 107 K HA -0.261 4.028 4.320 -0.052 0.000 0.262 107 K C 0.233 177.004 176.600 0.285 0.000 1.043 107 K CA 0.630 57.066 56.287 0.248 0.000 0.761 107 K CB -1.275 31.340 32.500 0.192 0.000 1.230 107 K HN 0.424 nan 8.250 nan 0.000 0.485 108 F N 0.205 120.216 119.950 0.103 0.000 2.387 108 F HA 0.263 4.756 4.527 -0.057 0.000 0.278 108 F C 0.721 176.524 175.800 0.004 0.000 1.010 108 F CA 0.038 58.049 58.000 0.017 0.000 1.236 108 F CB 0.234 39.171 39.000 -0.105 0.000 1.137 108 F HN -0.061 nan 8.300 nan 0.000 0.604 109 F N 1.866 121.795 119.950 -0.035 0.000 2.459 109 F HA 0.282 4.794 4.527 -0.024 0.000 0.346 109 F C 0.117 175.821 175.800 -0.159 0.000 1.128 109 F CA -0.070 57.688 58.000 -0.404 0.000 1.268 109 F CB 0.306 39.052 39.000 -0.423 0.000 1.161 109 F HN -0.247 nan 8.300 nan 0.000 0.583 110 I N 1.958 122.345 120.570 -0.305 0.000 2.474 110 I HA 0.158 4.297 4.170 -0.052 0.000 0.294 110 I C -0.395 175.376 176.117 -0.576 0.000 1.005 110 I CA -1.041 60.078 61.300 -0.302 0.000 1.113 110 I CB 1.771 39.620 38.000 -0.252 0.000 1.289 110 I HN 0.489 nan 8.210 nan 0.000 0.436 111 N N 4.282 122.380 118.700 -1.003 0.000 2.434 111 N HA 0.172 4.880 4.740 -0.052 0.000 0.268 111 N C 0.805 176.011 175.510 -0.508 0.000 1.256 111 N CA 1.342 53.738 53.050 -1.091 0.000 0.914 111 N CB 0.435 38.135 38.487 -1.312 0.000 1.088 111 N HN 0.865 nan 8.380 nan 0.000 0.478 112 G N 2.225 110.795 108.800 -0.383 0.000 2.176 112 G HA2 -0.297 3.631 3.960 -0.052 0.000 0.252 112 G HA3 -0.297 3.631 3.960 -0.052 0.000 0.252 112 G C 0.856 175.618 174.900 -0.231 0.000 1.024 112 G CA 0.672 45.638 45.100 -0.223 0.000 0.755 112 G HN 0.851 nan 8.290 nan 0.000 0.507 113 S N -0.995 114.476 115.700 -0.382 0.000 2.478 113 S HA 0.085 4.523 4.470 -0.052 0.000 0.222 113 S C 1.289 175.747 174.600 -0.237 0.000 1.008 113 S CA 1.238 59.254 58.200 -0.307 0.000 0.928 113 S CB -0.200 62.626 63.200 -0.623 0.000 0.781 113 S HN 1.465 nan 8.310 nan 0.000 0.518 114 N N 0.181 118.627 118.700 -0.424 0.000 2.948 114 N HA -0.119 4.590 4.740 -0.052 0.000 0.239 114 N C -0.515 174.674 175.510 -0.534 0.000 0.954 114 N CA 0.862 53.680 53.050 -0.388 0.000 0.941 114 N CB -1.224 37.176 38.487 -0.145 0.000 1.101 114 N HN 0.846 nan 8.380 nan 0.000 0.579 115 W N 0.242 121.245 121.300 -0.496 0.000 2.689 115 W HA 0.638 5.272 4.660 -0.044 0.000 0.340 115 W C -0.198 176.191 176.519 -0.217 0.000 1.060 115 W CA -0.553 56.528 57.345 -0.440 0.000 1.218 115 W CB 0.592 29.856 29.460 -0.328 0.000 1.410 115 W HN -0.089 nan 8.180 nan 0.000 0.528 116 E N 1.556 121.861 120.200 0.176 0.000 2.583 116 E HA 0.358 4.677 4.350 -0.052 0.000 0.213 116 E C 0.567 177.407 176.600 0.400 0.000 0.989 116 E CA -0.012 56.471 56.400 0.139 0.000 0.991 116 E CB 1.341 31.028 29.700 -0.022 0.000 1.040 116 E HN 0.654 nan 8.360 nan 0.000 0.481 117 G N -0.001 109.095 108.800 0.494 0.000 2.619 117 G HA2 0.660 4.589 3.960 -0.052 0.000 0.305 117 G HA3 0.660 4.589 3.960 -0.052 0.000 0.305 117 G C -1.725 173.302 174.900 0.211 0.000 1.330 117 G CA -0.675 44.622 45.100 0.328 0.000 0.789 117 G HN 0.070 nan 8.290 nan 0.000 0.487 118 I N -0.552 120.106 120.570 0.147 0.000 2.722 118 I HA 0.635 4.774 4.170 -0.052 0.000 0.295 118 I C -1.815 174.431 176.117 0.216 0.000 1.161 118 I CA -1.141 60.213 61.300 0.089 0.000 1.032 118 I CB 2.230 40.343 38.000 0.187 0.000 1.244 118 I HN 0.493 nan 8.210 nan 0.000 0.421 119 L N 7.662 128.945 121.223 0.099 0.000 2.324 119 L HA 0.665 4.974 4.340 -0.052 0.000 0.274 119 L C -0.068 176.817 176.870 0.026 0.000 1.012 119 L CA -0.039 54.837 54.840 0.060 0.000 0.859 119 L CB 1.035 42.977 42.059 -0.195 0.000 1.224 119 L HN 0.626 nan 8.230 nan 0.000 0.429 120 G N 5.016 113.892 108.800 0.127 0.000 2.360 120 G HA2 0.369 4.298 3.960 -0.052 0.000 0.279 120 G HA3 0.369 4.298 3.960 -0.052 0.000 0.279 120 G C 0.442 175.365 174.900 0.037 0.000 1.189 120 G CA -0.387 44.775 45.100 0.102 0.000 0.941 120 G HN 0.741 nan 8.290 nan 0.000 0.445 121 L N 2.009 123.212 121.223 -0.033 0.000 2.607 121 L HA 0.248 4.557 4.340 -0.052 0.000 0.228 121 L C 1.932 178.800 176.870 -0.003 0.000 1.123 121 L CA -0.115 54.662 54.840 -0.104 0.000 0.890 121 L CB -0.096 41.722 42.059 -0.401 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.795 122.005 122.820 -0.034 0.000 2.260 122 A HA 0.372 4.661 4.320 -0.052 0.000 0.278 122 A C -0.598 176.767 177.584 -0.365 0.000 1.269 122 A CA -0.119 51.720 52.037 -0.330 0.000 0.824 122 A CB -0.003 18.867 19.000 -0.216 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.751 118.436 120.300 -0.189 0.000 2.326 123 Y HA 0.426 4.945 4.550 -0.051 0.000 0.324 123 Y C 1.662 177.547 175.900 -0.025 0.000 1.291 123 Y CA 0.162 58.223 58.100 -0.065 0.000 1.348 123 Y CB 0.785 39.214 38.460 -0.052 0.000 1.294 123 Y HN 0.664 nan 8.280 nan 0.000 0.525 124 A N 0.520 123.457 122.820 0.195 0.000 1.986 124 A HA -0.254 4.035 4.320 -0.052 0.000 0.220 124 A C 2.003 179.639 177.584 0.087 0.000 1.171 124 A CA 2.028 54.134 52.037 0.115 0.000 0.640 124 A CB -0.761 18.302 19.000 0.106 0.000 0.811 124 A HN 0.961 nan 8.150 nan 0.000 0.451 125 E N -0.039 120.226 120.200 0.109 0.000 2.171 125 E HA -0.193 4.125 4.350 -0.052 0.000 0.197 125 E C 1.493 178.139 176.600 0.076 0.000 0.997 125 E CA 1.520 57.974 56.400 0.090 0.000 0.810 125 E CB -0.232 29.540 29.700 0.119 0.000 0.738 125 E HN 0.863 nan 8.360 nan 0.000 0.467 126 I N -2.642 117.944 120.570 0.026 0.000 3.891 126 I HA 0.385 4.524 4.170 -0.052 0.000 0.331 126 I C 0.398 176.467 176.117 -0.080 0.000 1.406 126 I CA -0.589 60.664 61.300 -0.077 0.000 1.139 126 I CB 0.440 38.222 38.000 -0.363 0.000 1.056 126 I HN -0.133 nan 8.210 nan 0.000 0.399 127 A N 1.822 124.631 122.820 -0.018 0.000 2.371 127 A HA 0.656 4.945 4.320 -0.052 0.000 0.257 127 A C 0.037 177.612 177.584 -0.015 0.000 1.089 127 A CA -0.414 51.622 52.037 -0.002 0.000 0.794 127 A CB 0.502 19.529 19.000 0.044 0.000 1.029 127 A HN 0.331 nan 8.150 nan 0.000 0.488 128 R N 1.497 121.979 120.500 -0.031 0.000 2.604 128 R HA 0.405 4.714 4.340 -0.052 0.000 0.287 128 R C -2.257 174.051 176.300 0.015 0.000 0.970 128 R CA -2.404 53.671 56.100 -0.042 0.000 0.946 128 R CB 0.558 30.774 30.300 -0.139 0.000 1.127 128 R HN 0.398 nan 8.270 nan 0.000 0.473 129 P HA -0.065 nan 4.420 nan 0.000 0.221 129 P C -0.741 176.566 177.300 0.012 0.000 1.150 129 P CA 1.046 64.155 63.100 0.015 0.000 0.800 129 P CB 0.374 32.092 31.700 0.030 0.000 0.787 130 D N -3.831 116.581 120.400 0.020 0.000 2.665 130 D HA 0.086 4.695 4.640 -0.052 0.000 0.287 130 D C -0.253 176.064 176.300 0.028 0.000 1.266 130 D CA -0.739 53.273 54.000 0.020 0.000 0.830 130 D CB -0.152 40.659 40.800 0.019 0.000 1.356 130 D HN -0.262 nan 8.370 nan 0.000 0.437 131 D N -0.451 119.966 120.400 0.028 0.000 2.403 131 D HA -0.152 4.457 4.640 -0.052 0.000 0.227 131 D C 1.285 177.609 176.300 0.040 0.000 0.995 131 D CA 0.969 54.992 54.000 0.037 0.000 0.928 131 D CB -0.428 40.393 40.800 0.034 0.000 0.887 131 D HN 0.308 nan 8.370 nan 0.000 0.529 132 S N -0.694 115.027 115.700 0.035 0.000 2.527 132 S HA -0.004 4.435 4.470 -0.052 0.000 0.222 132 S C 0.829 175.455 174.600 0.044 0.000 0.985 132 S CA -0.595 57.626 58.200 0.035 0.000 0.921 132 S CB -0.427 62.790 63.200 0.027 0.000 0.772 132 S HN 0.207 nan 8.310 nan 0.000 0.529 133 L N 3.268 124.524 121.223 0.054 0.000 2.334 133 L HA 0.396 4.705 4.340 -0.052 0.000 0.286 133 L C 0.137 177.055 176.870 0.080 0.000 1.108 133 L CA -0.262 54.620 54.840 0.070 0.000 0.875 133 L CB 0.207 42.316 42.059 0.082 0.000 1.246 133 L HN 0.272 nan 8.230 nan 0.000 0.439 134 E N 6.289 126.533 120.200 0.073 0.000 2.480 134 E HA 0.072 4.391 4.350 -0.052 0.000 0.258 134 E C -2.171 174.488 176.600 0.099 0.000 0.984 134 E CA -1.285 55.158 56.400 0.072 0.000 0.930 134 E CB 0.584 30.311 29.700 0.046 0.000 0.936 134 E HN 0.435 nan 8.360 nan 0.000 0.466 135 P HA 0.002 nan 4.420 nan 0.000 0.274 135 P C -0.066 177.315 177.300 0.135 0.000 1.237 135 P CA -0.308 62.878 63.100 0.143 0.000 0.793 135 P CB 0.397 32.169 31.700 0.120 0.000 0.977 136 F N 1.487 121.458 119.950 0.036 0.000 2.091 136 F HA -0.253 4.245 4.527 -0.049 0.000 0.299 136 F C 1.947 177.715 175.800 -0.053 0.000 1.103 136 F CA 1.643 59.610 58.000 -0.056 0.000 1.228 136 F CB -0.760 38.100 39.000 -0.233 0.000 0.984 136 F HN 0.207 nan 8.300 nan 0.000 0.477 137 F N 1.316 121.157 119.950 -0.183 0.000 2.171 137 F HA -0.162 4.333 4.527 -0.053 0.000 0.300 137 F C 2.010 177.678 175.800 -0.220 0.000 1.090 137 F CA 2.151 59.995 58.000 -0.259 0.000 1.293 137 F CB -0.699 38.244 39.000 -0.095 0.000 1.013 137 F HN 0.029 nan 8.300 nan 0.000 0.486 138 D N -1.097 119.303 120.400 -0.000 0.000 2.144 138 D HA -0.167 4.442 4.640 -0.052 0.000 0.199 138 D C 2.355 178.560 176.300 -0.159 0.000 0.984 138 D CA 1.609 55.600 54.000 -0.016 0.000 0.834 138 D CB -0.158 40.675 40.800 0.055 0.000 0.955 138 D HN 0.153 nan 8.370 nan 0.000 0.465 139 S N 0.162 115.720 115.700 -0.237 0.000 2.368 139 S HA -0.100 4.339 4.470 -0.052 0.000 0.224 139 S C 1.762 176.127 174.600 -0.393 0.000 1.029 139 S CA 0.271 58.312 58.200 -0.265 0.000 0.988 139 S CB -0.255 62.798 63.200 -0.246 0.000 0.838 139 S HN 0.167 nan 8.310 nan 0.000 0.462 140 L N 2.063 122.887 121.223 -0.665 0.000 1.989 140 L HA -0.074 4.234 4.340 -0.052 0.000 0.211 140 L C 2.189 178.761 176.870 -0.495 0.000 1.071 140 L CA 1.730 56.153 54.840 -0.696 0.000 0.749 140 L CB -0.759 40.678 42.059 -1.035 0.000 0.890 140 L HN 0.141 nan 8.230 nan 0.000 0.431 141 V N -0.192 119.418 119.914 -0.507 0.000 2.427 141 V HA -0.272 3.817 4.120 -0.052 0.000 0.248 141 V C 2.612 178.586 176.094 -0.200 0.000 1.051 141 V CA 2.035 64.149 62.300 -0.311 0.000 1.048 141 V CB -0.741 30.962 31.823 -0.200 0.000 0.666 141 V HN 0.549 nan 8.190 nan 0.000 0.456 142 K N -0.112 120.178 120.400 -0.183 0.000 2.062 142 K HA -0.170 4.119 4.320 -0.052 0.000 0.205 142 K C 2.118 178.626 176.600 -0.153 0.000 1.051 142 K CA 1.453 57.660 56.287 -0.134 0.000 0.941 142 K CB -0.033 32.407 32.500 -0.100 0.000 0.719 142 K HN 0.496 nan 8.250 nan 0.000 0.440 143 Q N 0.145 119.841 119.800 -0.175 0.000 2.331 143 Q HA -0.011 4.298 4.340 -0.052 0.000 0.203 143 Q C 0.691 176.587 176.000 -0.174 0.000 0.944 143 Q CA 1.055 56.764 55.803 -0.155 0.000 0.892 143 Q CB 0.699 29.355 28.738 -0.137 0.000 0.983 143 Q HN 0.428 nan 8.270 nan 0.000 0.482 144 T N -3.758 110.675 114.554 -0.201 0.000 2.762 144 T HA 0.264 4.582 4.350 -0.052 0.000 0.272 144 T C 0.055 174.608 174.700 -0.245 0.000 0.982 144 T CA -0.734 61.261 62.100 -0.174 0.000 1.013 144 T CB 0.789 69.599 68.868 -0.097 0.000 1.309 144 T HN 0.020 nan 8.240 nan 0.000 0.572 145 H N -1.111 117.925 119.070 -0.056 0.000 2.529 145 H HA 0.472 4.996 4.556 -0.052 0.000 0.277 145 H C 0.214 175.522 175.328 -0.033 0.000 1.004 145 H CA -0.236 55.790 56.048 -0.036 0.000 1.167 145 H CB -0.119 29.632 29.762 -0.018 0.000 1.445 145 H HN 0.249 nan 8.280 nan 0.000 0.554 146 V N 3.378 123.304 119.914 0.020 0.000 2.493 146 V HA 0.018 4.107 4.120 -0.052 0.000 0.292 146 V C -1.769 174.333 176.094 0.013 0.000 1.016 146 V CA -1.352 60.949 62.300 0.001 0.000 1.097 146 V CB 0.545 32.313 31.823 -0.092 0.000 0.947 146 V HN 0.201 nan 8.190 nan 0.000 0.479 147 P HA 0.016 nan 4.420 nan 0.000 0.267 147 P C -0.006 177.399 177.300 0.175 0.000 1.200 147 P CA -0.129 63.034 63.100 0.105 0.000 0.772 147 P CB 0.290 32.056 31.700 0.109 0.000 0.855 148 N N 2.715 121.528 118.700 0.188 0.000 3.103 148 N HA 0.232 4.941 4.740 -0.052 0.000 0.305 148 N C -1.037 174.678 175.510 0.342 0.000 1.232 148 N CA 0.065 53.307 53.050 0.320 0.000 1.190 148 N CB -1.302 37.324 38.487 0.231 0.000 1.461 148 N HN 0.216 nan 8.380 nan 0.000 0.538 149 L N -0.770 120.704 121.223 0.418 0.000 2.866 149 L HA 0.727 5.036 4.340 -0.052 0.000 0.262 149 L C -1.722 175.315 176.870 0.279 0.000 0.986 149 L CA -1.360 53.597 54.840 0.195 0.000 0.925 149 L CB 0.542 42.642 42.059 0.068 0.000 1.484 149 L HN 0.013 nan 8.230 nan 0.000 0.414 150 F N -0.559 119.358 119.950 -0.054 0.000 2.668 150 F HA 0.970 5.467 4.527 -0.050 0.000 0.309 150 F C -0.753 175.015 175.800 -0.055 0.000 1.117 150 F CA -0.212 57.755 58.000 -0.054 0.000 0.951 150 F CB 1.551 40.434 39.000 -0.195 0.000 1.323 150 F HN 0.858 nan 8.300 nan 0.000 0.451 151 S N 1.644 117.395 115.700 0.086 0.000 2.570 151 S HA 0.882 5.320 4.470 -0.052 0.000 0.286 151 S C -1.542 173.107 174.600 0.083 0.000 1.099 151 S CA -0.863 57.266 58.200 -0.118 0.000 0.913 151 S CB 2.012 64.965 63.200 -0.411 0.000 1.085 151 S HN 0.856 nan 8.310 nan 0.000 0.480 152 L N 1.559 122.791 121.223 0.014 0.000 2.385 152 L HA 0.576 4.885 4.340 -0.052 0.000 0.273 152 L C -0.522 176.427 176.870 0.131 0.000 0.990 152 L CA -0.414 54.486 54.840 0.099 0.000 0.821 152 L CB 2.129 44.244 42.059 0.094 0.000 1.279 152 L HN 0.790 nan 8.230 nan 0.000 0.412 153 Q N 4.710 124.612 119.800 0.169 0.000 2.401 153 Q HA 0.484 4.793 4.340 -0.052 0.000 0.260 153 Q C -1.702 174.283 176.000 -0.024 0.000 1.034 153 Q CA -0.529 55.374 55.803 0.166 0.000 0.737 153 Q CB 1.251 30.094 28.738 0.175 0.000 1.227 153 Q HN 0.623 nan 8.270 nan 0.000 0.488 154 L N 3.896 125.046 121.223 -0.122 0.000 2.257 154 L HA 0.478 4.787 4.340 -0.052 0.000 0.290 154 L C -0.575 176.246 176.870 -0.081 0.000 1.044 154 L CA -0.836 53.785 54.840 -0.364 0.000 0.810 154 L CB 1.019 42.680 42.059 -0.663 0.000 1.193 154 L HN 0.656 nan 8.230 nan 0.000 0.425 155 c N 3.021 121.659 118.600 0.064 0.000 2.307 155 c HA 0.610 5.148 4.570 -0.052 0.000 0.340 155 c C 1.340 175.563 174.090 0.222 0.000 1.275 155 c CA -0.642 55.764 56.329 0.129 0.000 1.811 155 c CB 0.487 43.056 42.510 0.099 0.000 2.372 155 c HN 0.990 nan 8.230 nan 0.000 0.531 156 G N 1.894 110.790 108.800 0.160 0.000 2.624 156 G HA2 0.536 4.464 3.960 -0.052 0.000 0.217 156 G HA3 0.536 4.464 3.960 -0.052 0.000 0.217 156 G C 0.544 175.502 174.900 0.097 0.000 1.506 156 G CA 0.276 45.468 45.100 0.153 0.000 1.072 156 G HN 1.127 nan 8.290 nan 0.000 0.568 170 V N 0.607 120.483 119.914 -0.064 0.000 2.932 170 V HA 0.889 4.978 4.120 -0.052 0.000 0.307 170 V C 0.202 176.264 176.094 -0.053 0.000 1.147 170 V CA 0.477 62.732 62.300 -0.075 0.000 0.951 170 V CB 1.806 33.487 31.823 -0.237 0.000 1.031 170 V HN 0.756 nan 8.190 nan 0.000 0.426 171 G N 1.816 110.672 108.800 0.093 0.000 2.921 171 G HA2 0.944 4.872 3.960 -0.052 0.000 0.291 171 G HA3 0.944 4.872 3.960 -0.052 0.000 0.291 171 G C -0.341 174.693 174.900 0.223 0.000 1.370 171 G CA -0.139 45.028 45.100 0.111 0.000 0.847 171 G HN 1.575 nan 8.290 nan 0.000 0.532 172 G N -1.761 107.101 108.800 0.102 0.000 2.327 172 G HA2 0.550 4.479 3.960 -0.052 0.000 0.291 172 G HA3 0.550 4.479 3.960 -0.052 0.000 0.291 172 G C -1.371 173.541 174.900 0.020 0.000 1.290 172 G CA 0.216 45.343 45.100 0.045 0.000 0.857 172 G HN 1.300 nan 8.290 nan 0.000 0.520 173 S N -0.433 115.279 115.700 0.020 0.000 2.541 173 S HA 0.685 5.124 4.470 -0.052 0.000 0.280 173 S C -0.514 174.129 174.600 0.072 0.000 1.112 173 S CA -0.502 57.724 58.200 0.044 0.000 0.925 173 S CB 1.706 64.938 63.200 0.053 0.000 1.067 173 S HN 0.896 nan 8.310 nan 0.000 0.479 174 M N 4.489 124.132 119.600 0.072 0.000 2.018 174 M HA 0.473 4.922 4.480 -0.052 0.000 0.311 174 M C -1.683 174.693 176.300 0.128 0.000 0.928 174 M CA -0.663 54.691 55.300 0.090 0.000 0.911 174 M CB 0.143 32.757 32.600 0.025 0.000 1.447 174 M HN 0.431 nan 8.290 nan 0.000 0.407 175 I N 6.437 127.114 120.570 0.179 0.000 2.308 175 I HA 0.230 4.369 4.170 -0.052 0.000 0.293 175 I C -0.037 176.209 176.117 0.215 0.000 1.078 175 I CA -0.207 61.201 61.300 0.180 0.000 1.292 175 I CB -0.002 38.120 38.000 0.204 0.000 1.423 175 I HN 0.734 nan 8.210 nan 0.000 0.493 176 I N 5.585 126.277 120.570 0.204 0.000 2.312 176 I HA 0.320 4.459 4.170 -0.052 0.000 0.291 176 I C 1.193 177.457 176.117 0.246 0.000 1.031 176 I CA 0.078 61.542 61.300 0.274 0.000 1.293 176 I CB 1.013 39.151 38.000 0.229 0.000 1.403 176 I HN 0.867 nan 8.210 nan 0.000 0.484 177 G N 4.053 113.044 108.800 0.318 0.000 2.157 177 G HA2 -0.089 3.839 3.960 -0.052 0.000 0.239 177 G HA3 -0.089 3.839 3.960 -0.052 0.000 0.239 177 G C 0.205 175.203 174.900 0.162 0.000 0.982 177 G CA -0.202 45.037 45.100 0.232 0.000 0.650 177 G HN 1.161 nan 8.290 nan 0.000 0.527 178 G N -1.314 107.577 108.800 0.151 0.000 2.428 178 G HA2 0.597 4.526 3.960 -0.052 0.000 0.304 178 G HA3 0.597 4.526 3.960 -0.052 0.000 0.304 178 G C -1.500 173.454 174.900 0.089 0.000 1.303 178 G CA -0.426 44.734 45.100 0.101 0.000 0.825 178 G HN 0.762 nan 8.290 nan 0.000 0.484 179 I N 0.907 121.512 120.570 0.058 0.000 2.465 179 I HA 0.339 4.478 4.170 -0.052 0.000 0.291 179 I C -1.284 174.831 176.117 -0.004 0.000 1.014 179 I CA -0.672 60.678 61.300 0.083 0.000 1.093 179 I CB 2.223 40.229 38.000 0.011 0.000 1.267 179 I HN 0.333 nan 8.210 nan 0.000 0.431 180 D N 5.298 125.754 120.400 0.094 0.000 2.392 180 D HA 0.178 4.787 4.640 -0.052 0.000 0.228 180 D C 0.987 177.221 176.300 -0.110 0.000 1.074 180 D CA -0.244 53.730 54.000 -0.044 0.000 0.838 180 D CB 0.806 41.601 40.800 -0.008 0.000 1.067 180 D HN 0.466 nan 8.370 nan 0.000 0.511 181 H N 1.855 120.954 119.070 0.048 0.000 2.518 181 H HA -0.050 4.475 4.556 -0.051 0.000 0.289 181 H C 1.427 176.562 175.328 -0.323 0.000 1.051 181 H CA 0.616 56.569 56.048 -0.158 0.000 1.280 181 H CB 0.324 30.003 29.762 -0.139 0.000 1.380 181 H HN 0.294 nan 8.280 nan 0.000 0.566 182 S N 0.373 116.010 115.700 -0.106 0.000 2.481 182 S HA 0.010 4.449 4.470 -0.052 0.000 0.231 182 S C 2.135 176.631 174.600 -0.173 0.000 0.996 182 S CA 0.253 58.378 58.200 -0.125 0.000 0.942 182 S CB 0.045 63.202 63.200 -0.072 0.000 0.768 182 S HN 0.336 nan 8.310 nan 0.000 0.520 183 L N 0.451 121.524 121.223 -0.251 0.000 2.554 183 L HA 0.193 4.502 4.340 -0.052 0.000 0.226 183 L C 0.236 176.991 176.870 -0.191 0.000 1.137 183 L CA 0.108 54.762 54.840 -0.310 0.000 0.863 183 L CB -0.290 41.386 42.059 -0.637 0.000 0.985 183 L HN 0.452 nan 8.230 nan 0.000 0.451 184 Y N -2.334 117.821 120.300 -0.241 0.000 2.625 184 Y HA 0.665 5.184 4.550 -0.052 0.000 0.338 184 Y C -0.382 175.514 175.900 -0.007 0.000 1.123 184 Y CA -1.613 56.436 58.100 -0.084 0.000 1.046 184 Y CB 0.901 39.366 38.460 0.008 0.000 1.299 184 Y HN -0.097 nan 8.280 nan 0.000 0.464 185 T N -0.700 113.932 114.554 0.131 0.000 2.908 185 T HA 0.807 5.126 4.350 -0.052 0.000 0.290 185 T C 0.353 175.168 174.700 0.193 0.000 1.034 185 T CA -0.223 61.905 62.100 0.046 0.000 1.010 185 T CB 1.079 69.968 68.868 0.036 0.000 1.068 185 T HN 2.316 nan 8.240 nan 0.000 0.481 186 G N 1.551 110.427 108.800 0.127 0.000 2.642 186 G HA2 -0.017 3.912 3.960 -0.052 0.000 0.231 186 G HA3 -0.017 3.912 3.960 -0.052 0.000 0.231 186 G C -0.279 174.773 174.900 0.253 0.000 1.338 186 G CA -0.339 44.864 45.100 0.172 0.000 0.883 186 G HN 1.228 nan 8.290 nan 0.000 0.570 187 S N -0.734 115.093 115.700 0.211 0.000 2.654 187 S HA 0.691 5.129 4.470 -0.052 0.000 0.283 187 S C 0.383 174.986 174.600 0.005 0.000 1.180 187 S CA -0.585 57.676 58.200 0.101 0.000 1.021 187 S CB 1.532 64.692 63.200 -0.067 0.000 1.018 187 S HN 0.655 nan 8.310 nan 0.000 0.532 188 L N 1.727 122.841 121.223 -0.183 0.000 2.305 188 L HA 0.382 4.691 4.340 -0.052 0.000 0.281 188 L C -1.144 175.348 176.870 -0.631 0.000 1.085 188 L CA -0.216 54.380 54.840 -0.406 0.000 0.813 188 L CB 0.577 42.345 42.059 -0.486 0.000 1.157 188 L HN 0.645 nan 8.230 nan 0.000 0.436 189 W N 2.688 123.600 121.300 -0.647 0.000 2.587 189 W HA 0.466 5.094 4.660 -0.052 0.000 0.324 189 W C -0.740 175.204 176.519 -0.959 0.000 1.040 189 W CA -0.228 56.602 57.345 -0.859 0.000 1.222 189 W CB 1.150 29.783 29.460 -1.379 0.000 1.381 189 W HN 0.200 nan 8.180 nan 0.000 0.483 190 Y N 1.364 121.495 120.300 -0.281 0.000 2.446 190 Y HA 0.593 5.112 4.550 -0.052 0.000 0.338 190 Y C 0.502 176.614 175.900 0.354 0.000 1.055 190 Y CA -0.875 57.230 58.100 0.009 0.000 1.101 190 Y CB 2.263 40.696 38.460 -0.045 0.000 1.221 190 Y HN 0.149 nan 8.280 nan 0.000 0.460 191 T N 4.035 118.921 114.554 0.554 0.000 2.876 191 T HA 0.517 4.835 4.350 -0.052 0.000 0.289 191 T C -2.916 171.958 174.700 0.288 0.000 1.014 191 T CA -2.566 59.809 62.100 0.458 0.000 0.986 191 T CB 1.202 70.300 68.868 0.383 0.000 1.021 191 T HN 0.232 nan 8.240 nan 0.000 0.458 192 P HA 0.301 nan 4.420 nan 0.000 0.271 192 P C -0.538 176.864 177.300 0.170 0.000 1.218 192 P CA -0.239 62.959 63.100 0.165 0.000 0.780 192 P CB 0.334 32.112 31.700 0.130 0.000 0.901 193 I N 3.587 124.258 120.570 0.169 0.000 2.363 193 I HA 0.135 4.274 4.170 -0.052 0.000 0.292 193 I C 1.997 178.212 176.117 0.164 0.000 1.075 193 I CA -0.063 61.361 61.300 0.207 0.000 1.333 193 I CB 0.514 38.663 38.000 0.249 0.000 1.415 193 I HN 0.452 nan 8.210 nan 0.000 0.502 194 R N 5.511 126.120 120.500 0.182 0.000 2.083 194 R HA -0.023 4.286 4.340 -0.052 0.000 0.237 194 R C 0.844 177.218 176.300 0.124 0.000 1.137 194 R CA 1.447 57.639 56.100 0.153 0.000 0.951 194 R CB 0.292 30.703 30.300 0.186 0.000 0.851 194 R HN 0.561 nan 8.270 nan 0.000 0.434 195 R N 0.104 120.715 120.500 0.185 0.000 2.643 195 R HA 0.109 4.418 4.340 -0.052 0.000 0.269 195 R C -1.559 174.840 176.300 0.164 0.000 1.037 195 R CA -0.443 55.717 56.100 0.100 0.000 0.894 195 R CB 1.743 32.038 30.300 -0.008 0.000 1.238 195 R HN 0.084 nan 8.270 nan 0.000 0.459 196 E N 4.271 124.403 120.200 -0.113 0.000 1.802 196 E HA 0.079 4.398 4.350 -0.052 0.000 0.265 196 E C -0.048 176.477 176.600 -0.125 0.000 1.168 196 E CA 0.061 56.144 56.400 -0.528 0.000 1.033 196 E CB 0.249 29.322 29.700 -1.045 0.000 1.095 196 E HN 0.453 nan 8.360 nan 0.000 0.436 197 W N 1.773 123.008 121.300 -0.107 0.000 4.565 197 W HA 0.187 4.816 4.660 -0.051 0.000 0.169 197 W C -0.388 176.129 176.519 -0.002 0.000 3.393 197 W CA -0.231 57.099 57.345 -0.025 0.000 1.387 197 W CB -0.358 29.081 29.460 -0.034 0.000 1.999 197 W HN 0.056 nan 8.180 nan 0.000 0.487 198 Y N 0.552 120.565 120.300 -0.477 0.000 2.344 198 Y HA 0.347 4.866 4.550 -0.052 0.000 0.330 198 Y C -0.185 175.613 175.900 -0.170 0.000 1.330 198 Y CA -0.438 57.409 58.100 -0.422 0.000 1.479 198 Y CB 0.241 38.286 38.460 -0.692 0.000 1.428 198 Y HN -0.161 nan 8.280 nan 0.000 0.544 199 Y N 1.096 121.571 120.300 0.293 0.000 2.632 199 Y HA 0.115 4.633 4.550 -0.053 0.000 0.336 199 Y C 0.302 176.334 175.900 0.220 0.000 1.237 199 Y CA -0.320 57.974 58.100 0.324 0.000 1.595 199 Y CB -0.165 38.509 38.460 0.357 0.000 1.508 199 Y HN 0.403 nan 8.280 nan 0.000 0.480 200 E N 2.900 123.282 120.200 0.302 0.000 2.259 200 E HA 0.461 4.779 4.350 -0.052 0.000 0.281 200 E C -0.806 175.941 176.600 0.244 0.000 1.027 200 E CA -0.604 55.945 56.400 0.248 0.000 0.838 200 E CB 0.883 30.801 29.700 0.364 0.000 1.066 200 E HN 0.410 nan 8.360 nan 0.000 0.401 201 V N 1.703 121.729 119.914 0.186 0.000 3.155 201 V HA 0.638 4.727 4.120 -0.052 0.000 0.313 201 V C -0.519 175.646 176.094 0.118 0.000 1.162 201 V CA -0.995 61.397 62.300 0.154 0.000 1.048 201 V CB 1.658 33.563 31.823 0.137 0.000 1.092 201 V HN 0.649 nan 8.190 nan 0.000 0.447 202 I N 1.839 122.460 120.570 0.085 0.000 2.418 202 I HA 0.477 4.616 4.170 -0.052 0.000 0.287 202 I C -0.673 175.452 176.117 0.013 0.000 1.008 202 I CA -0.432 60.911 61.300 0.073 0.000 1.104 202 I CB 1.794 39.844 38.000 0.084 0.000 1.264 202 I HN 0.503 nan 8.210 nan 0.000 0.438 203 I N 6.825 127.409 120.570 0.023 0.000 2.325 203 I HA 0.100 4.239 4.170 -0.052 0.000 0.291 203 I C 1.140 177.279 176.117 0.037 0.000 1.019 203 I CA -0.252 61.025 61.300 -0.039 0.000 1.302 203 I CB 1.591 39.556 38.000 -0.059 0.000 1.401 203 I HN 0.489 nan 8.210 nan 0.000 0.485 204 V N 2.928 122.833 119.914 -0.015 0.000 3.660 204 V HA 0.403 4.491 4.120 -0.052 0.000 0.276 204 V C 0.510 176.611 176.094 0.011 0.000 1.317 204 V CA 0.075 62.394 62.300 0.033 0.000 1.097 204 V CB -0.275 31.546 31.823 -0.004 0.000 0.863 204 V HN 0.891 nan 8.190 nan 0.000 0.438 205 R N -0.680 119.754 120.500 -0.110 0.000 2.739 205 R HA 0.643 4.952 4.340 -0.052 0.000 0.266 205 R C -2.467 173.614 176.300 -0.365 0.000 1.044 205 R CA -0.368 55.598 56.100 -0.224 0.000 0.885 205 R CB 2.342 32.383 30.300 -0.431 0.000 1.260 205 R HN 0.013 nan 8.270 nan 0.000 0.477 206 V N 2.631 122.274 119.914 -0.451 0.000 2.638 206 V HA 0.497 4.586 4.120 -0.052 0.000 0.306 206 V C -0.930 175.076 176.094 -0.148 0.000 1.052 206 V CA -0.708 61.369 62.300 -0.373 0.000 0.885 206 V CB 1.960 33.403 31.823 -0.633 0.000 0.999 206 V HN 0.766 nan 8.190 nan 0.000 0.424 207 E N 4.878 125.040 120.200 -0.064 0.000 2.272 207 E HA 0.626 4.945 4.350 -0.052 0.000 0.269 207 E C -1.564 175.018 176.600 -0.031 0.000 0.877 207 E CA -0.859 55.525 56.400 -0.027 0.000 0.755 207 E CB 2.955 32.675 29.700 0.032 0.000 1.192 207 E HN 0.354 nan 8.360 nan 0.000 0.422 208 I N 2.702 123.258 120.570 -0.025 0.000 2.436 208 I HA 0.178 4.317 4.170 -0.052 0.000 0.289 208 I C 0.402 176.524 176.117 0.008 0.000 1.010 208 I CA -0.708 60.583 61.300 -0.015 0.000 1.098 208 I CB 0.994 38.971 38.000 -0.039 0.000 1.266 208 I HN 0.699 nan 8.210 nan 0.000 0.434 209 N N 4.615 123.337 118.700 0.036 0.000 2.714 209 N HA -0.229 4.480 4.740 -0.052 0.000 0.250 209 N C 1.001 176.529 175.510 0.031 0.000 1.117 209 N CA 1.626 54.704 53.050 0.046 0.000 0.719 209 N CB -0.589 37.924 38.487 0.044 0.000 1.081 209 N HN 1.165 nan 8.380 nan 0.000 0.557 210 G N -2.553 106.262 108.800 0.024 0.000 2.217 210 G HA2 -0.314 3.614 3.960 -0.052 0.000 0.246 210 G HA3 -0.314 3.614 3.960 -0.052 0.000 0.246 210 G C -0.350 174.553 174.900 0.006 0.000 0.990 210 G CA 0.473 45.585 45.100 0.020 0.000 0.627 210 G HN 0.512 nan 8.290 nan 0.000 0.522 211 Q N 1.180 120.980 119.800 -0.001 0.000 2.267 211 Q HA 0.438 4.747 4.340 -0.052 0.000 0.255 211 Q C -0.469 175.518 176.000 -0.023 0.000 0.923 211 Q CA -0.405 55.391 55.803 -0.012 0.000 0.925 211 Q CB 1.698 30.429 28.738 -0.012 0.000 1.195 211 Q HN 0.466 nan 8.270 nan 0.000 0.417 212 D N 1.723 122.103 120.400 -0.034 0.000 2.350 212 D HA 0.033 4.642 4.640 -0.052 0.000 0.249 212 D C 0.545 176.837 176.300 -0.014 0.000 1.119 212 D CA -0.318 53.657 54.000 -0.042 0.000 0.886 212 D CB 0.880 41.639 40.800 -0.068 0.000 1.195 212 D HN 0.262 nan 8.370 nan 0.000 0.437 213 L N 3.171 124.404 121.223 0.016 0.000 2.362 213 L HA 0.002 4.311 4.340 -0.052 0.000 0.219 213 L C 1.313 178.209 176.870 0.044 0.000 1.134 213 L CA 0.877 55.744 54.840 0.045 0.000 0.807 213 L CB -0.937 41.190 42.059 0.114 0.000 0.927 213 L HN 0.665 nan 8.230 nan 0.000 0.447 214 K N -1.364 119.061 120.400 0.042 0.000 3.069 214 K HA -0.231 4.057 4.320 -0.052 0.000 0.267 214 K C 0.065 176.651 176.600 -0.023 0.000 1.082 214 K CA 0.632 56.922 56.287 0.005 0.000 0.782 214 K CB -1.953 30.537 32.500 -0.017 0.000 1.230 214 K HN 0.332 nan 8.250 nan 0.000 0.488 215 M N 0.555 120.137 119.600 -0.029 0.000 2.471 215 M HA 0.163 4.612 4.480 -0.052 0.000 0.309 215 M C 0.498 176.633 176.300 -0.276 0.000 1.186 215 M CA -0.751 54.440 55.300 -0.182 0.000 1.008 215 M CB 0.716 33.133 32.600 -0.305 0.000 1.551 215 M HN -0.004 nan 8.290 nan 0.000 0.477 216 D N 1.142 121.379 120.400 -0.271 0.000 2.450 216 D HA -0.008 4.600 4.640 -0.052 0.000 0.247 216 D C 1.035 177.097 176.300 -0.396 0.000 1.162 216 D CA -0.179 53.681 54.000 -0.234 0.000 0.879 216 D CB 1.007 41.697 40.800 -0.183 0.000 1.163 216 D HN 0.837 nan 8.370 nan 0.000 0.472 217 c N 3.727 122.172 118.600 -0.259 0.000 2.422 217 c HA -0.012 4.527 4.570 -0.052 0.000 0.286 217 c C 1.945 175.944 174.090 -0.151 0.000 1.412 217 c CA -0.029 56.169 56.329 -0.219 0.000 1.786 217 c CB -0.730 41.839 42.510 0.098 0.000 1.835 217 c HN 0.599 nan 8.230 nan 0.000 0.533 218 K N 0.922 121.249 120.400 -0.122 0.000 2.211 218 K HA -0.064 4.225 4.320 -0.052 0.000 0.203 218 K C 2.064 178.620 176.600 -0.074 0.000 1.050 218 K CA 1.189 57.466 56.287 -0.016 0.000 0.945 218 K CB -0.162 32.357 32.500 0.032 0.000 0.732 218 K HN 0.535 nan 8.250 nan 0.000 0.451 219 E N 0.449 120.499 120.200 -0.250 0.000 2.153 219 E HA -0.168 4.151 4.350 -0.052 0.000 0.194 219 E C 1.800 178.362 176.600 -0.064 0.000 0.988 219 E CA 1.268 57.530 56.400 -0.230 0.000 0.811 219 E CB -0.233 29.261 29.700 -0.343 0.000 0.746 219 E HN 0.540 nan 8.360 nan 0.000 0.466 220 Y N 0.825 121.136 120.300 0.019 0.000 2.333 220 Y HA -0.070 4.448 4.550 -0.052 0.000 0.290 220 Y C 1.420 177.340 175.900 0.034 0.000 1.144 220 Y CA 0.467 58.578 58.100 0.017 0.000 1.228 220 Y CB 0.164 38.621 38.460 -0.004 0.000 0.985 220 Y HN 0.022 nan 8.280 nan 0.000 0.542 221 N N -0.938 117.879 118.700 0.196 0.000 2.351 221 N HA -0.041 4.668 4.740 -0.052 0.000 0.254 221 N C -0.774 174.825 175.510 0.148 0.000 1.241 221 N CA -0.187 52.960 53.050 0.161 0.000 0.883 221 N CB 0.040 38.636 38.487 0.181 0.000 1.202 221 N HN 0.159 nan 8.380 nan 0.000 0.512 222 Y N 2.869 123.114 120.300 -0.092 0.000 2.828 222 Y HA -0.042 4.477 4.550 -0.051 0.000 0.359 222 Y C 0.963 176.692 175.900 -0.284 0.000 1.258 222 Y CA 0.568 58.481 58.100 -0.312 0.000 1.652 222 Y CB -0.564 37.731 38.460 -0.275 0.000 1.232 222 Y HN 0.337 nan 8.280 nan 0.000 0.513 223 D N 1.699 121.896 120.400 -0.339 0.000 2.961 223 D HA -0.188 4.421 4.640 -0.052 0.000 0.242 223 D C -0.901 175.511 176.300 0.187 0.000 0.826 223 D CA 1.789 55.713 54.000 -0.128 0.000 1.934 223 D CB -1.112 39.486 40.800 -0.338 0.000 1.290 223 D HN 0.692 nan 8.370 nan 0.000 0.633 224 K N -1.263 119.181 120.400 0.073 0.000 2.711 224 K HA 0.690 4.979 4.320 -0.052 0.000 0.294 224 K C -1.741 174.874 176.600 0.025 0.000 1.037 224 K CA -0.846 55.511 56.287 0.118 0.000 0.858 224 K CB 1.404 33.972 32.500 0.114 0.000 1.521 224 K HN 0.058 nan 8.250 nan 0.000 0.386 225 S N 0.818 116.544 115.700 0.043 0.000 2.594 225 S HA 0.656 5.095 4.470 -0.052 0.000 0.296 225 S C -0.693 173.912 174.600 0.008 0.000 1.124 225 S CA -0.838 57.372 58.200 0.017 0.000 1.011 225 S CB 0.604 63.837 63.200 0.055 0.000 1.016 225 S HN 0.568 nan 8.310 nan 0.000 0.485 226 I N -0.489 120.063 120.570 -0.029 0.000 2.934 226 I HA 0.809 4.948 4.170 -0.052 0.000 0.306 226 I C -1.288 174.885 176.117 0.093 0.000 1.110 226 I CA -1.254 60.056 61.300 0.017 0.000 1.019 226 I CB 1.889 39.807 38.000 -0.136 0.000 1.227 226 I HN 0.255 nan 8.210 nan 0.000 0.434 227 V N 2.653 122.687 119.914 0.200 0.000 2.350 227 V HA 0.403 4.491 4.120 -0.052 0.000 0.276 227 V C -0.979 175.264 176.094 0.248 0.000 1.028 227 V CA 0.064 62.497 62.300 0.222 0.000 0.860 227 V CB 0.954 32.917 31.823 0.233 0.000 0.990 227 V HN 0.758 nan 8.190 nan 0.000 0.453 228 D N 2.874 123.377 120.400 0.170 0.000 2.473 228 D HA 0.240 4.849 4.640 -0.052 0.000 0.253 228 D C 1.090 177.450 176.300 0.100 0.000 1.233 228 D CA -0.104 53.980 54.000 0.141 0.000 0.908 228 D CB 1.953 42.816 40.800 0.105 0.000 1.170 228 D HN 0.460 nan 8.370 nan 0.000 0.558 229 S N 1.476 117.220 115.700 0.073 0.000 2.469 229 S HA -0.019 4.420 4.470 -0.052 0.000 0.238 229 S C 1.750 176.370 174.600 0.034 0.000 0.998 229 S CA 0.640 58.858 58.200 0.031 0.000 0.957 229 S CB 0.016 63.191 63.200 -0.042 0.000 0.764 229 S HN 0.424 nan 8.310 nan 0.000 0.514 230 G N 0.245 109.057 108.800 0.019 0.000 3.141 230 G HA2 0.326 4.255 3.960 -0.052 0.000 0.218 230 G HA3 0.326 4.255 3.960 -0.052 0.000 0.218 230 G C 0.017 174.920 174.900 0.004 0.000 1.170 230 G CA -0.120 44.969 45.100 -0.019 0.000 0.769 230 G HN 0.463 nan 8.290 nan 0.000 0.546 231 T N -0.158 114.420 114.554 0.040 0.000 2.829 231 T HA 0.378 4.697 4.350 -0.052 0.000 0.280 231 T C 1.215 175.951 174.700 0.059 0.000 0.999 231 T CA -0.370 61.754 62.100 0.040 0.000 0.983 231 T CB 2.047 70.936 68.868 0.035 0.000 0.968 231 T HN -0.042 nan 8.240 nan 0.000 0.446 232 T N 2.905 117.491 114.554 0.053 0.000 2.770 232 T HA 0.013 4.332 4.350 -0.052 0.000 0.258 232 T C 1.096 175.828 174.700 0.053 0.000 1.039 232 T CA 0.823 62.963 62.100 0.066 0.000 1.143 232 T CB -0.050 68.851 68.868 0.055 0.000 0.866 232 T HN 0.424 nan 8.240 nan 0.000 0.428 233 N N 1.005 119.718 118.700 0.022 0.000 2.413 233 N HA 0.293 5.001 4.740 -0.052 0.000 0.266 233 N C -0.724 174.784 175.510 -0.003 0.000 1.238 233 N CA -0.530 52.517 53.050 -0.005 0.000 0.972 233 N CB 0.372 38.831 38.487 -0.047 0.000 1.210 233 N HN 0.152 nan 8.380 nan 0.000 0.547 234 L N 1.426 122.633 121.223 -0.025 0.000 2.270 234 L HA 0.316 4.625 4.340 -0.052 0.000 0.286 234 L C -0.368 176.478 176.870 -0.039 0.000 1.059 234 L CA -0.445 54.385 54.840 -0.016 0.000 0.839 234 L CB 0.017 42.065 42.059 -0.019 0.000 1.221 234 L HN 0.283 nan 8.230 nan 0.000 0.431 235 R N 5.819 126.299 120.500 -0.034 0.000 2.254 235 R HA 0.591 4.900 4.340 -0.052 0.000 0.318 235 R C -1.074 175.210 176.300 -0.025 0.000 1.031 235 R CA -0.538 55.529 56.100 -0.055 0.000 0.905 235 R CB 1.473 31.733 30.300 -0.067 0.000 1.050 235 R HN 0.585 nan 8.270 nan 0.000 0.456 236 L N 4.237 125.460 121.223 -0.000 0.000 2.354 236 L HA 0.518 4.827 4.340 -0.052 0.000 0.269 236 L C -2.285 174.625 176.870 0.066 0.000 1.005 236 L CA -2.731 52.148 54.840 0.066 0.000 0.819 236 L CB 2.148 44.303 42.059 0.159 0.000 1.311 236 L HN 0.279 nan 8.230 nan 0.000 0.423 237 P HA -0.000 nan 4.420 nan 0.000 0.268 237 P C 0.220 177.603 177.300 0.138 0.000 1.208 237 P CA -0.183 62.968 63.100 0.085 0.000 0.777 237 P CB 0.702 32.480 31.700 0.128 0.000 0.875 238 K N 2.853 123.325 120.400 0.121 0.000 2.001 238 K HA -0.286 4.002 4.320 -0.052 0.000 0.223 238 K C 1.514 178.219 176.600 0.174 0.000 1.055 238 K CA 2.229 58.607 56.287 0.152 0.000 0.965 238 K CB -0.288 32.281 32.500 0.114 0.000 0.730 238 K HN 0.270 nan 8.250 nan 0.000 0.449 239 K N 0.041 120.509 120.400 0.114 0.000 2.074 239 K HA -0.148 4.141 4.320 -0.052 0.000 0.209 239 K C 2.113 178.757 176.600 0.072 0.000 1.048 239 K CA 1.793 58.118 56.287 0.063 0.000 0.926 239 K CB -0.199 32.300 32.500 -0.001 0.000 0.713 239 K HN 0.060 nan 8.250 nan 0.000 0.444 240 V N 1.207 121.187 119.914 0.110 0.000 2.358 240 V HA -0.229 3.859 4.120 -0.052 0.000 0.246 240 V C 2.022 178.193 176.094 0.127 0.000 1.047 240 V CA 1.645 64.028 62.300 0.138 0.000 1.035 240 V CB -0.576 31.372 31.823 0.208 0.000 0.658 240 V HN 0.218 nan 8.190 nan 0.000 0.452 241 F N 1.514 121.482 119.950 0.031 0.000 2.095 241 F HA -0.207 4.289 4.527 -0.051 0.000 0.298 241 F C 2.319 178.126 175.800 0.013 0.000 1.104 241 F CA 2.195 60.207 58.000 0.020 0.000 1.232 241 F CB -0.342 38.674 39.000 0.027 0.000 0.987 241 F HN 0.230 nan 8.300 nan 0.000 0.475 242 E N 0.388 120.519 120.200 -0.115 0.000 2.031 242 E HA -0.205 4.114 4.350 -0.052 0.000 0.193 242 E C 2.439 178.902 176.600 -0.229 0.000 0.994 242 E CA 1.186 57.453 56.400 -0.223 0.000 0.800 242 E CB -0.604 29.081 29.700 -0.025 0.000 0.752 242 E HN 0.488 nan 8.360 nan 0.000 0.447 243 A N 1.551 124.301 122.820 -0.116 0.000 1.917 243 A HA -0.227 4.062 4.320 -0.052 0.000 0.219 243 A C 2.400 179.897 177.584 -0.145 0.000 1.182 243 A CA 2.036 54.015 52.037 -0.098 0.000 0.633 243 A CB -0.819 18.163 19.000 -0.031 0.000 0.819 243 A HN 0.315 nan 8.150 nan 0.000 0.448 244 A N -0.701 122.021 122.820 -0.163 0.000 1.877 244 A HA 0.004 4.293 4.320 -0.052 0.000 0.216 244 A C 2.242 179.649 177.584 -0.296 0.000 1.186 244 A CA 1.808 53.734 52.037 -0.185 0.000 0.620 244 A CB -0.982 17.935 19.000 -0.138 0.000 0.822 244 A HN 0.435 nan 8.150 nan 0.000 0.443 245 V N 0.390 120.025 119.914 -0.464 0.000 2.343 245 V HA -0.289 3.800 4.120 -0.052 0.000 0.247 245 V C 2.542 178.297 176.094 -0.566 0.000 1.051 245 V CA 2.416 64.340 62.300 -0.626 0.000 1.036 245 V CB -0.706 30.651 31.823 -0.777 0.000 0.654 245 V HN 0.704 nan 8.190 nan 0.000 0.451 246 K N -0.008 120.163 120.400 -0.383 0.000 2.103 246 K HA -0.184 4.105 4.320 -0.052 0.000 0.207 246 K C 2.297 178.762 176.600 -0.226 0.000 1.048 246 K CA 1.902 58.025 56.287 -0.272 0.000 0.930 246 K CB -0.154 32.241 32.500 -0.176 0.000 0.716 246 K HN 0.466 nan 8.250 nan 0.000 0.444 247 S N 0.863 116.443 115.700 -0.201 0.000 2.357 247 S HA -0.009 4.430 4.470 -0.052 0.000 0.221 247 S C 1.846 176.359 174.600 -0.145 0.000 1.031 247 S CA 1.027 59.144 58.200 -0.139 0.000 0.982 247 S CB -0.136 63.002 63.200 -0.104 0.000 0.853 247 S HN 0.279 nan 8.310 nan 0.000 0.458 248 I N 1.306 121.746 120.570 -0.216 0.000 2.454 248 I HA -0.182 3.957 4.170 -0.052 0.000 0.254 248 I C 2.405 178.394 176.117 -0.213 0.000 1.156 248 I CA 1.031 62.222 61.300 -0.181 0.000 1.433 248 I CB -0.203 37.639 38.000 -0.263 0.000 1.082 248 I HN 0.215 nan 8.210 nan 0.000 0.432 249 K N 1.522 121.692 120.400 -0.384 0.000 1.991 249 K HA -0.081 4.208 4.320 -0.052 0.000 0.207 249 K C 2.227 178.792 176.600 -0.059 0.000 1.045 249 K CA 1.480 57.597 56.287 -0.282 0.000 0.937 249 K CB -0.251 32.025 32.500 -0.374 0.000 0.720 249 K HN 0.206 nan 8.250 nan 0.000 0.438 250 A N 0.605 123.379 122.820 -0.077 0.000 2.024 250 A HA -0.133 4.156 4.320 -0.052 0.000 0.220 250 A C 2.231 179.812 177.584 -0.004 0.000 1.164 250 A CA 2.005 54.025 52.037 -0.027 0.000 0.643 250 A CB -0.859 18.117 19.000 -0.040 0.000 0.806 250 A HN 0.471 nan 8.150 nan 0.000 0.451 251 A N -0.204 122.613 122.820 -0.004 0.000 2.014 251 A HA 0.097 4.385 4.320 -0.052 0.000 0.218 251 A C 1.940 179.532 177.584 0.013 0.000 1.163 251 A CA 1.633 53.682 52.037 0.019 0.000 0.652 251 A CB -0.426 18.604 19.000 0.050 0.000 0.808 251 A HN 1.034 nan 8.150 nan 0.000 0.449 252 S N -0.425 115.292 115.700 0.029 0.000 2.624 252 S HA 0.158 4.597 4.470 -0.052 0.000 0.246 252 S C 1.170 175.837 174.600 0.111 0.000 1.072 252 S CA 0.469 58.664 58.200 -0.008 0.000 1.045 252 S CB -0.304 62.845 63.200 -0.085 0.000 0.851 252 S HN 0.641 nan 8.310 nan 0.000 0.480 253 S N 2.014 117.762 115.700 0.079 0.000 2.419 253 S HA -0.222 4.217 4.470 -0.052 0.000 0.235 253 S C 2.127 176.773 174.600 0.077 0.000 1.019 253 S CA 1.646 59.902 58.200 0.094 0.000 0.982 253 S CB -1.715 61.515 63.200 0.050 0.000 0.789 253 S HN 0.824 nan 8.310 nan 0.000 0.490 254 T N -0.150 114.426 114.554 0.037 0.000 2.714 254 T HA -0.152 4.167 4.350 -0.052 0.000 0.268 254 T C 0.537 175.247 174.700 0.016 0.000 1.036 254 T CA 1.377 63.482 62.100 0.007 0.000 1.148 254 T CB -0.600 68.248 68.868 -0.034 0.000 0.856 254 T HN 0.679 nan 8.240 nan 0.000 0.462 255 E N 0.326 120.570 120.200 0.074 0.000 2.256 255 E HA 0.576 4.895 4.350 -0.052 0.000 0.267 255 E C -1.325 175.331 176.600 0.094 0.000 0.892 255 E CA -1.144 55.265 56.400 0.016 0.000 0.775 255 E CB 1.622 31.287 29.700 -0.057 0.000 1.207 255 E HN 0.077 nan 8.360 nan 0.000 0.420 256 K N 1.523 121.875 120.400 -0.079 0.000 2.213 256 K HA 0.442 4.731 4.320 -0.052 0.000 0.270 256 K C -1.196 175.294 176.600 -0.183 0.000 1.002 256 K CA -0.254 56.053 56.287 0.034 0.000 0.868 256 K CB 0.545 33.052 32.500 0.011 0.000 1.093 256 K HN 0.241 nan 8.250 nan 0.000 0.454 257 F N 3.344 123.296 119.950 0.003 0.000 2.480 257 F HA 0.404 4.899 4.527 -0.052 0.000 0.329 257 F C -1.705 173.988 175.800 -0.178 0.000 1.091 257 F CA -2.591 55.275 58.000 -0.224 0.000 0.972 257 F CB 1.061 39.734 39.000 -0.545 0.000 1.150 257 F HN 0.433 nan 8.300 nan 0.000 0.467 258 P HA -0.073 nan 4.420 nan 0.000 0.264 258 P C 0.401 177.712 177.300 0.018 0.000 1.183 258 P CA 0.167 63.262 63.100 -0.008 0.000 0.763 258 P CB 0.999 32.680 31.700 -0.033 0.000 0.807 259 D N 2.708 123.169 120.400 0.102 0.000 2.271 259 D HA -0.124 4.485 4.640 -0.052 0.000 0.207 259 D C 1.866 178.259 176.300 0.155 0.000 0.983 259 D CA 1.547 55.658 54.000 0.186 0.000 0.878 259 D CB -0.294 40.612 40.800 0.176 0.000 0.920 259 D HN 0.619 nan 8.370 nan 0.000 0.479 260 G N -0.817 108.043 108.800 0.100 0.000 2.650 260 G HA2 -0.200 3.728 3.960 -0.052 0.000 0.214 260 G HA3 -0.200 3.728 3.960 -0.052 0.000 0.214 260 G C 1.265 176.230 174.900 0.109 0.000 1.136 260 G CA -0.086 45.077 45.100 0.104 0.000 0.789 260 G HN 0.251 nan 8.290 nan 0.000 0.536 261 F N 0.348 120.207 119.950 -0.151 0.000 2.149 261 F HA 0.129 4.624 4.527 -0.052 0.000 0.294 261 F C 1.928 177.645 175.800 -0.139 0.000 1.095 261 F CA 0.453 58.297 58.000 -0.259 0.000 1.276 261 F CB -0.268 38.384 39.000 -0.579 0.000 1.023 261 F HN 0.236 nan 8.300 nan 0.000 0.480 262 W N 0.634 121.947 121.300 0.020 0.000 2.848 262 W HA 0.042 4.671 4.660 -0.052 0.000 0.241 262 W C 0.928 177.588 176.519 0.234 0.000 1.289 262 W CA -0.080 57.221 57.345 -0.073 0.000 1.396 262 W CB -0.300 29.128 29.460 -0.054 0.000 1.138 262 W HN 0.020 nan 8.180 nan 0.000 0.677 263 L N 0.236 121.652 121.223 0.323 0.000 2.959 263 L HA 0.362 4.671 4.340 -0.052 0.000 0.259 263 L C 1.843 178.811 176.870 0.164 0.000 1.185 263 L CA 0.346 55.349 54.840 0.271 0.000 0.998 263 L CB -0.222 41.956 42.059 0.198 0.000 1.337 263 L HN 0.184 nan 8.230 nan 0.000 0.555 264 G N 0.554 109.435 108.800 0.136 0.000 2.196 264 G HA2 -0.341 3.588 3.960 -0.052 0.000 0.268 264 G HA3 -0.341 3.588 3.960 -0.052 0.000 0.268 264 G C 0.820 175.752 174.900 0.053 0.000 0.975 264 G CA 1.077 46.217 45.100 0.065 0.000 0.648 264 G HN 0.491 nan 8.290 nan 0.000 0.538 265 E N -0.362 119.878 120.200 0.067 0.000 2.024 265 E HA 0.063 4.382 4.350 -0.052 0.000 0.190 265 E C 1.379 178.023 176.600 0.073 0.000 0.974 265 E CA 0.508 56.947 56.400 0.065 0.000 0.810 265 E CB 0.033 29.775 29.700 0.069 0.000 0.775 265 E HN 0.561 nan 8.360 nan 0.000 0.453 266 Q N 1.611 121.468 119.800 0.094 0.000 2.267 266 Q HA 0.287 4.596 4.340 -0.052 0.000 0.255 266 Q C -0.967 175.170 176.000 0.228 0.000 0.923 266 Q CA -0.376 55.497 55.803 0.116 0.000 0.925 266 Q CB 0.722 29.518 28.738 0.097 0.000 1.195 266 Q HN 0.167 nan 8.270 nan 0.000 0.417 267 L N 2.406 123.736 121.223 0.178 0.000 2.307 267 L HA 0.717 5.026 4.340 -0.052 0.000 0.284 267 L C -0.046 176.867 176.870 0.072 0.000 1.023 267 L CA -1.149 53.842 54.840 0.252 0.000 0.810 267 L CB 1.047 43.198 42.059 0.152 0.000 1.231 267 L HN 0.393 nan 8.230 nan 0.000 0.423 268 V N 0.524 120.415 119.914 -0.039 0.000 3.295 268 V HA 0.705 4.794 4.120 -0.052 0.000 0.308 268 V C 0.110 175.936 176.094 -0.446 0.000 1.068 268 V CA -0.277 61.766 62.300 -0.428 0.000 1.062 268 V CB 1.315 32.633 31.823 -0.841 0.000 1.162 268 V HN 1.058 nan 8.190 nan 0.000 0.456 269 c N -0.347 117.841 118.600 -0.687 0.000 3.291 269 c HA 0.831 5.370 4.570 -0.052 0.000 0.316 269 c C -1.075 172.600 174.090 -0.691 0.000 1.391 269 c CA -0.573 55.459 56.329 -0.494 0.000 1.394 269 c CB 1.709 44.064 42.510 -0.259 0.000 1.744 269 c HN 1.033 nan 8.230 nan 0.000 0.461 270 W N -0.069 121.227 121.300 -0.006 0.000 3.066 270 W HA 0.339 4.968 4.660 -0.052 0.000 0.330 270 W C -1.104 175.400 176.519 -0.026 0.000 1.253 270 W CA -0.492 56.839 57.345 -0.024 0.000 1.187 270 W CB 0.739 30.188 29.460 -0.020 0.000 1.434 270 W HN 0.556 nan 8.180 nan 0.000 0.572 271 Q N 1.147 121.082 119.800 0.225 0.000 2.349 271 Q HA 0.259 4.567 4.340 -0.052 0.000 0.287 271 Q C 0.418 176.480 176.000 0.103 0.000 1.044 271 Q CA 0.192 56.062 55.803 0.111 0.000 0.918 271 Q CB 0.358 29.140 28.738 0.073 0.000 1.242 271 Q HN 0.407 nan 8.270 nan 0.000 0.405 272 A N 1.712 124.574 122.820 0.070 0.000 2.591 272 A HA 0.264 4.553 4.320 -0.052 0.000 0.244 272 A C 1.248 178.874 177.584 0.070 0.000 1.031 272 A CA 0.874 52.950 52.037 0.066 0.000 0.767 272 A CB -0.701 18.326 19.000 0.044 0.000 0.942 272 A HN 1.082 nan 8.150 nan 0.000 0.514 273 G N 2.271 111.127 108.800 0.093 0.000 2.305 273 G HA2 -0.147 3.782 3.960 -0.052 0.000 0.287 273 G HA3 -0.147 3.782 3.960 -0.052 0.000 0.287 273 G C 0.572 175.500 174.900 0.046 0.000 1.036 273 G CA 1.361 46.515 45.100 0.091 0.000 0.887 273 G HN 2.424 nan 8.290 nan 0.000 0.505 274 T N -3.331 111.231 114.554 0.013 0.000 3.442 274 T HA 0.450 4.769 4.350 -0.052 0.000 0.295 274 T C 0.510 175.061 174.700 -0.249 0.000 1.007 274 T CA 0.577 62.634 62.100 -0.072 0.000 0.962 274 T CB 0.483 69.333 68.868 -0.030 0.000 1.187 274 T HN 0.312 nan 8.240 nan 0.000 0.490 275 T N 4.817 119.157 114.554 -0.357 0.000 2.888 275 T HA 0.252 4.571 4.350 -0.052 0.000 0.301 275 T C -2.149 171.969 174.700 -0.970 0.000 1.001 275 T CA -0.611 60.977 62.100 -0.853 0.000 1.147 275 T CB 0.939 69.012 68.868 -1.325 0.000 0.931 275 T HN 0.080 nan 8.240 nan 0.000 0.541 276 P HA 0.114 nan 4.420 nan 0.000 0.261 276 P C 0.299 177.363 177.300 -0.392 0.000 1.650 276 P CA -0.141 62.535 63.100 -0.707 0.000 0.846 276 P CB -0.419 30.786 31.700 -0.824 0.000 1.758 277 W N 0.138 121.313 121.300 -0.208 0.000 2.276 277 W HA -0.278 4.350 4.660 -0.053 0.000 0.307 277 W C 1.965 178.450 176.519 -0.057 0.000 1.240 277 W CA 0.496 57.803 57.345 -0.064 0.000 1.249 277 W CB -1.117 28.270 29.460 -0.121 0.000 1.140 277 W HN 0.173 nan 8.180 nan 0.000 0.519 278 N N 0.891 119.616 118.700 0.041 0.000 2.149 278 N HA -0.170 4.538 4.740 -0.052 0.000 0.188 278 N C 1.577 177.060 175.510 -0.045 0.000 1.019 278 N CA 1.997 55.021 53.050 -0.044 0.000 0.857 278 N CB -0.916 37.472 38.487 -0.165 0.000 0.997 278 N HN 0.406 nan 8.380 nan 0.000 0.426 279 I N -2.897 117.574 120.570 -0.165 0.000 3.001 279 I HA 0.048 4.187 4.170 -0.052 0.000 0.268 279 I C -0.283 175.701 176.117 -0.223 0.000 1.267 279 I CA 0.435 61.593 61.300 -0.238 0.000 1.472 279 I CB -0.367 37.405 38.000 -0.380 0.000 1.089 279 I HN -0.259 nan 8.210 nan 0.000 0.468 280 F N 4.229 124.252 119.950 0.121 0.000 2.410 280 F HA 0.538 5.034 4.527 -0.051 0.000 0.349 280 F C -1.955 173.977 175.800 0.218 0.000 1.117 280 F CA -3.193 54.938 58.000 0.219 0.000 1.104 280 F CB 0.489 39.671 39.000 0.303 0.000 1.122 280 F HN -0.118 nan 8.300 nan 0.000 0.483 281 P HA 0.201 nan 4.420 nan 0.000 0.274 281 P C -0.738 176.757 177.300 0.325 0.000 1.246 281 P CA -0.239 63.025 63.100 0.274 0.000 0.795 281 P CB 1.511 33.316 31.700 0.175 0.000 1.006 282 V N -0.607 119.433 119.914 0.209 0.000 2.743 282 V HA 0.512 4.601 4.120 -0.052 0.000 0.301 282 V C 0.199 176.378 176.094 0.141 0.000 1.057 282 V CA -0.700 61.716 62.300 0.194 0.000 1.006 282 V CB 0.557 32.449 31.823 0.115 0.000 1.024 282 V HN 0.296 nan 8.190 nan 0.000 0.473 283 I N 2.702 123.353 120.570 0.135 0.000 2.433 283 I HA 0.503 4.642 4.170 -0.052 0.000 0.292 283 I C 0.008 176.115 176.117 -0.016 0.000 1.001 283 I CA -0.134 61.189 61.300 0.038 0.000 1.119 283 I CB 1.981 39.992 38.000 0.018 0.000 1.289 283 I HN 0.686 nan 8.210 nan 0.000 0.438 284 S N 6.835 122.488 115.700 -0.078 0.000 2.519 284 S HA 0.615 5.054 4.470 -0.052 0.000 0.309 284 S C -0.508 173.956 174.600 -0.227 0.000 1.100 284 S CA -0.590 57.500 58.200 -0.184 0.000 1.059 284 S CB 1.245 64.305 63.200 -0.233 0.000 1.008 284 S HN 0.344 nan 8.310 nan 0.000 0.478 285 L N 3.833 124.861 121.223 -0.326 0.000 2.287 285 L HA 0.504 4.813 4.340 -0.052 0.000 0.287 285 L C -1.215 175.373 176.870 -0.471 0.000 1.022 285 L CA -0.788 53.851 54.840 -0.335 0.000 0.814 285 L CB 0.638 42.497 42.059 -0.334 0.000 1.217 285 L HN 0.595 nan 8.230 nan 0.000 0.420 286 Y N 3.870 123.899 120.300 -0.452 0.000 2.313 286 Y HA 0.479 4.998 4.550 -0.052 0.000 0.332 286 Y C 0.171 175.766 175.900 -0.509 0.000 1.071 286 Y CA -0.253 57.550 58.100 -0.494 0.000 1.169 286 Y CB 1.102 39.321 38.460 -0.402 0.000 1.192 286 Y HN 0.363 nan 8.280 nan 0.000 0.487 287 L N 4.223 125.061 121.223 -0.642 0.000 2.334 287 L HA 0.481 4.790 4.340 -0.052 0.000 0.273 287 L C 0.065 176.696 176.870 -0.397 0.000 1.013 287 L CA -1.138 53.345 54.840 -0.596 0.000 0.816 287 L CB 1.739 43.243 42.059 -0.926 0.000 1.278 287 L HN 0.616 nan 8.230 nan 0.000 0.431 288 M N 1.407 120.925 119.600 -0.137 0.000 2.251 288 M HA 0.169 4.618 4.480 -0.052 0.000 0.343 288 M C 0.495 176.874 176.300 0.132 0.000 1.245 288 M CA 0.473 55.783 55.300 0.016 0.000 1.061 288 M CB 0.690 33.325 32.600 0.059 0.000 1.723 288 M HN 0.744 nan 8.290 nan 0.000 0.449 289 G N 3.284 112.220 108.800 0.226 0.000 2.606 289 G HA2 0.258 4.187 3.960 -0.052 0.000 0.262 289 G HA3 0.258 4.187 3.960 -0.052 0.000 0.262 289 G C -0.037 175.032 174.900 0.283 0.000 1.394 289 G CA -0.339 44.999 45.100 0.396 0.000 1.044 289 G HN 0.876 nan 8.290 nan 0.000 0.553 290 E N -1.619 118.740 120.200 0.265 0.000 2.340 290 E HA 0.114 4.432 4.350 -0.052 0.000 0.194 290 E C 0.857 177.526 176.600 0.114 0.000 0.996 290 E CA 0.105 56.601 56.400 0.161 0.000 0.869 290 E CB 0.664 30.433 29.700 0.115 0.000 0.835 290 E HN 0.300 nan 8.360 nan 0.000 0.493 291 V N -1.481 118.511 119.914 0.130 0.000 3.019 291 V HA 0.388 4.477 4.120 -0.052 0.000 0.317 291 V C 0.225 176.376 176.094 0.096 0.000 1.094 291 V CA -1.097 61.260 62.300 0.095 0.000 1.000 291 V CB 1.584 33.458 31.823 0.084 0.000 1.060 291 V HN -0.169 nan 8.190 nan 0.000 0.443 292 T N 3.113 117.709 114.554 0.071 0.000 2.891 292 T HA 0.069 4.388 4.350 -0.052 0.000 0.296 292 T C 0.858 175.601 174.700 0.072 0.000 1.025 292 T CA 1.676 63.814 62.100 0.064 0.000 1.149 292 T CB -0.953 67.943 68.868 0.047 0.000 1.007 292 T HN 1.071 nan 8.240 nan 0.000 0.528 293 N N 0.522 119.264 118.700 0.070 0.000 2.681 293 N HA -0.192 4.517 4.740 -0.052 0.000 0.250 293 N C -0.067 175.501 175.510 0.098 0.000 1.133 293 N CA 0.382 53.474 53.050 0.071 0.000 0.732 293 N CB -0.316 38.204 38.487 0.056 0.000 1.107 293 N HN 0.614 nan 8.380 nan 0.000 0.559 294 Q N 1.320 121.195 119.800 0.126 0.000 2.333 294 Q HA 0.517 4.826 4.340 -0.052 0.000 0.267 294 Q C -0.725 175.406 176.000 0.218 0.000 1.012 294 Q CA -0.244 55.665 55.803 0.176 0.000 0.824 294 Q CB 1.928 30.782 28.738 0.193 0.000 1.290 294 Q HN 0.263 nan 8.270 nan 0.000 0.449 295 S N 2.804 118.656 115.700 0.253 0.000 2.811 295 S HA 0.908 5.346 4.470 -0.052 0.000 0.311 295 S C -0.650 174.161 174.600 0.353 0.000 1.152 295 S CA -0.606 57.738 58.200 0.240 0.000 0.864 295 S CB 1.380 64.662 63.200 0.137 0.000 1.226 295 S HN 0.605 nan 8.310 nan 0.000 0.541 296 F N -1.518 118.474 119.950 0.070 0.000 2.711 296 F HA 0.862 5.358 4.527 -0.052 0.000 0.313 296 F C -0.962 174.634 175.800 -0.341 0.000 1.141 296 F CA -1.244 56.675 58.000 -0.135 0.000 0.941 296 F CB 1.251 40.016 39.000 -0.392 0.000 1.349 296 F HN 0.984 nan 8.300 nan 0.000 0.464 297 R N 1.994 122.259 120.500 -0.391 0.000 2.795 297 R HA 0.846 5.155 4.340 -0.052 0.000 0.275 297 R C -1.670 174.346 176.300 -0.473 0.000 0.981 297 R CA -0.968 54.653 56.100 -0.798 0.000 0.917 297 R CB 2.605 31.998 30.300 -1.511 0.000 1.202 297 R HN 1.008 nan 8.270 nan 0.000 0.469 298 I N -0.526 119.719 120.570 -0.542 0.000 2.433 298 I HA 0.529 4.668 4.170 -0.052 0.000 0.292 298 I C -1.100 174.886 176.117 -0.218 0.000 1.001 298 I CA -0.736 60.300 61.300 -0.440 0.000 1.119 298 I CB 2.476 39.940 38.000 -0.893 0.000 1.289 298 I HN 0.522 nan 8.210 nan 0.000 0.438 299 T N 7.381 121.948 114.554 0.022 0.000 2.807 299 T HA 0.640 4.959 4.350 -0.052 0.000 0.279 299 T C -0.099 174.710 174.700 0.182 0.000 0.993 299 T CA -0.470 61.659 62.100 0.049 0.000 0.970 299 T CB 1.645 70.511 68.868 -0.004 0.000 0.950 299 T HN 0.644 nan 8.240 nan 0.000 0.441 300 I N 0.780 121.439 120.570 0.149 0.000 2.648 300 I HA 0.691 4.830 4.170 -0.052 0.000 0.304 300 I C -0.746 175.437 176.117 0.110 0.000 1.009 300 I CA -1.339 60.035 61.300 0.124 0.000 1.114 300 I CB 1.231 39.333 38.000 0.170 0.000 1.293 300 I HN 0.404 nan 8.210 nan 0.000 0.449 301 L N 3.926 125.156 121.223 0.012 0.000 2.400 301 L HA 0.493 4.802 4.340 -0.052 0.000 0.264 301 L C -1.393 175.297 176.870 -0.299 0.000 1.061 301 L CA -1.739 53.066 54.840 -0.058 0.000 0.799 301 L CB 0.914 42.902 42.059 -0.118 0.000 1.240 301 L HN 0.450 nan 8.230 nan 0.000 0.461 302 P HA -0.161 nan 4.420 nan 0.000 0.222 302 P C 0.903 177.779 177.300 -0.707 0.000 1.147 302 P CA 1.150 63.635 63.100 -1.026 0.000 0.790 302 P CB 0.312 31.900 31.700 -0.186 0.000 0.780 303 Q N -0.360 119.036 119.800 -0.674 0.000 2.291 303 Q HA -0.155 4.154 4.340 -0.052 0.000 0.206 303 Q C 2.304 178.125 176.000 -0.300 0.000 0.976 303 Q CA 1.497 56.876 55.803 -0.707 0.000 0.875 303 Q CB -0.494 27.762 28.738 -0.803 0.000 0.927 303 Q HN 0.314 nan 8.270 nan 0.000 0.450 304 Q N -1.453 118.184 119.800 -0.271 0.000 2.134 304 Q HA -0.053 4.256 4.340 -0.052 0.000 0.195 304 Q C 1.050 177.045 176.000 -0.007 0.000 0.958 304 Q CA 0.968 56.715 55.803 -0.093 0.000 0.840 304 Q CB 0.081 28.800 28.738 -0.032 0.000 0.918 304 Q HN 0.673 nan 8.270 nan 0.000 0.467 305 Y N -1.487 118.827 120.300 0.022 0.000 2.471 305 Y HA 0.422 4.941 4.550 -0.052 0.000 0.286 305 Y C -0.337 175.586 175.900 0.038 0.000 1.188 305 Y CA -0.283 57.815 58.100 -0.004 0.000 1.286 305 Y CB -0.154 38.286 38.460 -0.033 0.000 1.072 305 Y HN -0.161 nan 8.280 nan 0.000 0.517 306 L N 2.703 123.971 121.223 0.074 0.000 2.353 306 L HA 0.442 4.751 4.340 -0.052 0.000 0.270 306 L C -0.185 176.863 176.870 0.297 0.000 1.003 306 L CA -0.703 54.264 54.840 0.211 0.000 0.862 306 L CB 1.355 43.468 42.059 0.090 0.000 1.221 306 L HN 0.078 nan 8.230 nan 0.000 0.430 307 R N 4.318 124.992 120.500 0.291 0.000 2.298 307 R HA 0.357 4.666 4.340 -0.052 0.000 0.310 307 R C -2.419 174.087 176.300 0.344 0.000 1.068 307 R CA -1.391 54.873 56.100 0.275 0.000 0.957 307 R CB 1.004 31.403 30.300 0.165 0.000 1.003 307 R HN 0.177 nan 8.270 nan 0.000 0.454 308 P HA 0.006 nan 4.420 nan 0.000 0.268 308 P C -1.192 176.125 177.300 0.028 0.000 1.204 308 P CA -0.091 63.080 63.100 0.119 0.000 0.768 308 P CB 0.983 32.765 31.700 0.136 0.000 0.842 309 V N 3.606 123.483 119.914 -0.062 0.000 2.680 309 V HA 0.264 4.353 4.120 -0.052 0.000 0.309 309 V C 0.136 176.192 176.094 -0.063 0.000 1.052 309 V CA -0.656 61.624 62.300 -0.033 0.000 0.908 309 V CB 2.190 34.008 31.823 -0.008 0.000 1.001 309 V HN 0.379 nan 8.190 nan 0.000 0.431 310 E N 2.853 123.031 120.200 -0.038 0.000 1.993 310 E HA 0.161 4.480 4.350 -0.052 0.000 0.271 310 E C -0.588 175.991 176.600 -0.035 0.000 1.008 310 E CA -0.160 56.217 56.400 -0.039 0.000 0.814 310 E CB 0.887 30.572 29.700 -0.025 0.000 1.098 310 E HN 0.629 nan 8.360 nan 0.000 0.407 311 D N 3.388 123.761 120.400 -0.045 0.000 2.435 311 D HA 0.022 4.631 4.640 -0.052 0.000 0.230 311 D C -0.191 176.090 176.300 -0.031 0.000 1.215 311 D CA -0.452 53.525 54.000 -0.038 0.000 0.947 311 D CB 0.525 41.296 40.800 -0.048 0.000 1.048 311 D HN 0.010 nan 8.370 nan 0.000 0.512 312 V N 3.573 123.472 119.914 -0.025 0.000 2.456 312 V HA 0.288 4.377 4.120 -0.052 0.000 0.247 312 V C 0.842 176.924 176.094 -0.020 0.000 1.056 312 V CA 0.389 62.677 62.300 -0.021 0.000 1.203 312 V CB -1.011 30.801 31.823 -0.018 0.000 1.185 312 V HN 0.652 nan 8.190 nan 0.000 0.477 313 A N 3.437 126.244 122.820 -0.021 0.000 2.493 313 A HA 0.652 4.941 4.320 -0.052 0.000 0.300 313 A C 0.801 178.373 177.584 -0.019 0.000 1.152 313 A CA 0.135 52.160 52.037 -0.020 0.000 0.643 313 A CB 0.703 19.689 19.000 -0.024 0.000 1.316 313 A HN 0.634 nan 8.150 nan 0.000 0.469 314 T N -0.783 113.760 114.554 -0.018 0.000 3.160 314 T HA 0.114 4.433 4.350 -0.052 0.000 0.257 314 T C 0.759 175.449 174.700 -0.018 0.000 1.147 314 T CA 1.043 63.133 62.100 -0.016 0.000 1.064 314 T CB -0.967 67.892 68.868 -0.014 0.000 0.949 314 T HN 1.539 nan 8.240 nan 0.000 0.526 315 S N 1.070 116.756 115.700 -0.024 0.000 3.036 315 S HA 0.228 4.667 4.470 -0.052 0.000 0.301 315 S C 0.934 175.518 174.600 -0.027 0.000 1.205 315 S CA -0.817 57.366 58.200 -0.028 0.000 0.999 315 S CB 0.912 64.089 63.200 -0.039 0.000 1.337 315 S HN 0.506 nan 8.310 nan 0.000 0.515 316 Q N 1.438 121.228 119.800 -0.017 0.000 2.508 316 Q HA -0.093 4.216 4.340 -0.052 0.000 0.214 316 Q C -0.616 175.378 176.000 -0.011 0.000 0.979 316 Q CA 0.548 56.344 55.803 -0.012 0.000 0.911 316 Q CB -0.126 28.611 28.738 -0.002 0.000 0.969 316 Q HN 0.748 nan 8.270 nan 0.000 0.504 317 D N 1.782 122.174 120.400 -0.015 0.000 2.506 317 D HA -0.034 4.575 4.640 -0.052 0.000 0.234 317 D C -0.919 175.363 176.300 -0.031 0.000 1.143 317 D CA 0.588 54.585 54.000 -0.006 0.000 0.871 317 D CB 0.538 41.323 40.800 -0.025 0.000 1.190 317 D HN 0.093 nan 8.370 nan 0.000 0.459 318 D N 1.348 121.749 120.400 0.001 0.000 2.325 318 D HA 0.195 4.804 4.640 -0.052 0.000 0.251 318 D C -0.538 175.631 176.300 -0.220 0.000 1.196 318 D CA -0.208 53.731 54.000 -0.103 0.000 0.866 318 D CB 0.325 41.137 40.800 0.020 0.000 1.101 318 D HN 0.248 nan 8.370 nan 0.000 0.476 319 c N 2.824 121.201 118.600 -0.373 0.000 2.397 319 c HA 0.655 5.194 4.570 -0.052 0.000 0.343 319 c C -0.510 173.279 174.090 -0.501 0.000 1.188 319 c CA -0.762 55.382 56.329 -0.307 0.000 1.992 319 c CB -0.151 42.261 42.510 -0.164 0.000 2.358 319 c HN 0.549 nan 8.230 nan 0.000 0.518 320 Y N -0.353 120.009 120.300 0.102 0.000 2.588 320 Y HA 0.529 5.048 4.550 -0.052 0.000 0.343 320 Y C -0.030 176.030 175.900 0.267 0.000 1.065 320 Y CA -0.948 57.271 58.100 0.198 0.000 1.038 320 Y CB 1.298 39.924 38.460 0.278 0.000 1.297 320 Y HN 0.451 nan 8.280 nan 0.000 0.467 321 K N 1.266 121.898 120.400 0.387 0.000 2.259 321 K HA 0.356 4.645 4.320 -0.052 0.000 0.252 321 K C -1.468 175.250 176.600 0.196 0.000 0.936 321 K CA -0.959 55.480 56.287 0.252 0.000 0.810 321 K CB 1.869 34.455 32.500 0.143 0.000 1.143 321 K HN 0.517 nan 8.250 nan 0.000 0.427 322 F N 2.536 122.308 119.950 -0.296 0.000 2.502 322 F HA 0.092 4.588 4.527 -0.052 0.000 0.361 322 F C 0.612 176.394 175.800 -0.030 0.000 1.157 322 F CA -0.706 57.140 58.000 -0.257 0.000 1.096 322 F CB 0.024 38.656 39.000 -0.614 0.000 1.141 322 F HN 0.632 nan 8.300 nan 0.000 0.579 323 A N 7.680 130.416 122.820 -0.141 0.000 2.503 323 A HA 0.323 4.612 4.320 -0.052 0.000 0.263 323 A C 0.303 177.715 177.584 -0.286 0.000 1.360 323 A CA -0.086 51.867 52.037 -0.140 0.000 0.969 323 A CB -1.197 17.805 19.000 0.004 0.000 1.000 323 A HN 0.602 nan 8.150 nan 0.000 0.530 324 I N 1.336 121.511 120.570 -0.659 0.000 2.410 324 I HA 0.287 4.426 4.170 -0.052 0.000 0.286 324 I C -0.025 175.958 176.117 -0.223 0.000 1.009 324 I CA -0.279 60.715 61.300 -0.510 0.000 1.111 324 I CB 2.021 39.555 38.000 -0.777 0.000 1.262 324 I HN 0.322 nan 8.210 nan 0.000 0.443 325 S N 4.802 120.412 115.700 -0.150 0.000 2.671 325 S HA 0.628 5.067 4.470 -0.052 0.000 0.299 325 S C -0.790 173.451 174.600 -0.597 0.000 1.116 325 S CA -0.945 57.047 58.200 -0.348 0.000 0.912 325 S CB 1.895 64.952 63.200 -0.237 0.000 1.130 325 S HN 0.611 nan 8.310 nan 0.000 0.501 326 Q N 0.235 119.415 119.800 -1.033 0.000 2.227 326 Q HA 0.728 5.037 4.340 -0.052 0.000 0.245 326 Q C -0.391 175.428 176.000 -0.302 0.000 0.926 326 Q CA -0.706 54.681 55.803 -0.692 0.000 0.895 326 Q CB 1.322 29.599 28.738 -0.768 0.000 1.230 326 Q HN 0.649 nan 8.270 nan 0.000 0.450 327 S N 0.206 115.807 115.700 -0.164 0.000 2.632 327 S HA 0.485 4.923 4.470 -0.052 0.000 0.289 327 S C -0.282 174.265 174.600 -0.089 0.000 1.115 327 S CA -0.167 57.965 58.200 -0.113 0.000 0.889 327 S CB 1.764 64.906 63.200 -0.097 0.000 1.116 327 S HN 0.790 nan 8.310 nan 0.000 0.486 328 S N 0.100 115.745 115.700 -0.092 0.000 2.701 328 S HA 0.176 4.614 4.470 -0.052 0.000 0.242 328 S C 0.577 175.087 174.600 -0.149 0.000 1.025 328 S CA 0.382 58.521 58.200 -0.102 0.000 1.016 328 S CB -0.125 63.035 63.200 -0.065 0.000 0.977 328 S HN 0.980 nan 8.310 nan 0.000 0.546 329 T N -1.687 112.781 114.554 -0.144 0.000 3.339 329 T HA 0.627 4.946 4.350 -0.052 0.000 0.292 329 T C 0.823 175.413 174.700 -0.184 0.000 1.012 329 T CA 0.083 62.087 62.100 -0.159 0.000 0.937 329 T CB 0.052 68.848 68.868 -0.120 0.000 1.164 329 T HN 1.352 nan 8.240 nan 0.000 0.509 330 G N 1.055 109.746 108.800 -0.182 0.000 2.655 330 G HA2 -0.028 3.901 3.960 -0.052 0.000 0.680 330 G HA3 -0.028 3.901 3.960 -0.052 0.000 0.680 330 G C -0.459 174.389 174.900 -0.086 0.000 1.302 330 G CA -0.662 44.357 45.100 -0.135 0.000 0.872 330 G HN 0.484 nan 8.290 nan 0.000 0.540 331 T N 0.027 114.556 114.554 -0.042 0.000 2.901 331 T HA 0.481 4.799 4.350 -0.052 0.000 0.301 331 T C 0.371 175.042 174.700 -0.049 0.000 1.012 331 T CA 0.207 62.294 62.100 -0.022 0.000 1.135 331 T CB 1.282 70.158 68.868 0.013 0.000 0.936 331 T HN 1.135 nan 8.240 nan 0.000 0.539 332 V N 5.059 124.950 119.914 -0.038 0.000 2.443 332 V HA 0.313 4.402 4.120 -0.052 0.000 0.293 332 V C -0.017 176.081 176.094 0.007 0.000 1.021 332 V CA -0.688 61.594 62.300 -0.031 0.000 0.848 332 V CB 1.493 33.291 31.823 -0.041 0.000 0.998 332 V HN 0.897 nan 8.190 nan 0.000 0.424 333 M N 4.638 124.260 119.600 0.036 0.000 2.725 333 M HA 0.361 4.810 4.480 -0.052 0.000 0.322 333 M C 0.999 177.354 176.300 0.093 0.000 1.393 333 M CA 0.124 55.464 55.300 0.066 0.000 1.452 333 M CB 0.477 33.131 32.600 0.090 0.000 1.242 333 M HN 0.813 nan 8.290 nan 0.000 0.487 334 G N 0.910 109.755 108.800 0.075 0.000 2.531 334 G HA2 0.457 4.386 3.960 -0.052 0.000 0.253 334 G HA3 0.457 4.386 3.960 -0.052 0.000 0.253 334 G C 0.921 175.884 174.900 0.106 0.000 1.439 334 G CA 0.074 45.224 45.100 0.083 0.000 1.056 334 G HN 0.687 nan 8.290 nan 0.000 0.555 335 A N -1.458 121.427 122.820 0.109 0.000 1.978 335 A HA -0.009 4.279 4.320 -0.052 0.000 0.220 335 A C 2.501 180.158 177.584 0.122 0.000 1.170 335 A CA 1.914 54.028 52.037 0.128 0.000 0.636 335 A CB -0.681 18.433 19.000 0.191 0.000 0.810 335 A HN 0.472 nan 8.150 nan 0.000 0.448 336 V N 0.154 120.133 119.914 0.108 0.000 2.469 336 V HA -0.257 3.832 4.120 -0.052 0.000 0.251 336 V C 2.329 178.499 176.094 0.126 0.000 1.064 336 V CA 1.838 64.200 62.300 0.104 0.000 1.066 336 V CB -0.502 31.372 31.823 0.086 0.000 0.667 336 V HN 0.541 nan 8.190 nan 0.000 0.461 337 I N -1.097 119.567 120.570 0.156 0.000 2.385 337 I HA -0.068 4.071 4.170 -0.052 0.000 0.244 337 I C 2.338 178.668 176.117 0.356 0.000 1.089 337 I CA 1.430 62.882 61.300 0.253 0.000 1.410 337 I CB -0.794 37.333 38.000 0.212 0.000 1.117 337 I HN 0.282 nan 8.210 nan 0.000 0.429 338 M N 0.231 119.988 119.600 0.263 0.000 2.213 338 M HA -0.201 4.248 4.480 -0.052 0.000 0.263 338 M C 1.803 178.189 176.300 0.143 0.000 1.062 338 M CA 1.570 57.016 55.300 0.243 0.000 1.105 338 M CB -0.530 32.147 32.600 0.128 0.000 1.385 338 M HN 0.202 nan 8.290 nan 0.000 0.417 339 E N -0.017 120.228 120.200 0.075 0.000 2.338 339 E HA -0.088 4.231 4.350 -0.052 0.000 0.197 339 E C 1.875 178.432 176.600 -0.072 0.000 1.007 339 E CA 0.730 57.143 56.400 0.022 0.000 0.849 339 E CB -0.121 29.618 29.700 0.066 0.000 0.774 339 E HN 0.607 nan 8.360 nan 0.000 0.506 340 G N -0.257 108.370 108.800 -0.289 0.000 3.042 340 G HA2 0.136 4.065 3.960 -0.052 0.000 0.212 340 G HA3 0.136 4.065 3.960 -0.052 0.000 0.212 340 G C 0.042 174.265 174.900 -1.128 0.000 1.166 340 G CA -0.105 44.549 45.100 -0.743 0.000 0.767 340 G HN -0.009 nan 8.290 nan 0.000 0.546 341 F N -2.281 117.696 119.950 0.046 0.000 2.664 341 F HA 0.489 4.985 4.527 -0.052 0.000 0.317 341 F C -1.042 174.813 175.800 0.091 0.000 1.108 341 F CA -1.818 56.218 58.000 0.060 0.000 0.957 341 F CB 1.385 40.465 39.000 0.134 0.000 1.365 341 F HN -0.116 nan 8.300 nan 0.000 0.475 342 Y N 2.059 122.430 120.300 0.118 0.000 2.367 342 Y HA 0.666 5.184 4.550 -0.053 0.000 0.342 342 Y C -1.071 174.712 175.900 -0.193 0.000 0.979 342 Y CA -1.541 56.539 58.100 -0.033 0.000 1.161 342 Y CB 0.824 39.257 38.460 -0.044 0.000 1.155 342 Y HN 0.312 nan 8.280 nan 0.000 0.503 343 V N 7.558 127.195 119.914 -0.460 0.000 2.347 343 V HA 0.346 4.435 4.120 -0.052 0.000 0.280 343 V C -0.537 174.980 176.094 -0.961 0.000 1.021 343 V CA -0.982 60.825 62.300 -0.822 0.000 0.847 343 V CB 1.199 32.607 31.823 -0.692 0.000 0.990 343 V HN 0.564 nan 8.190 nan 0.000 0.444 344 V N 5.731 124.999 119.914 -1.076 0.000 2.350 344 V HA 0.394 4.483 4.120 -0.052 0.000 0.276 344 V C -0.326 175.233 176.094 -0.892 0.000 1.028 344 V CA -0.271 61.525 62.300 -0.841 0.000 0.860 344 V CB 0.960 32.407 31.823 -0.626 0.000 0.990 344 V HN 0.715 nan 8.190 nan 0.000 0.453 345 F N 2.826 122.263 119.950 -0.856 0.000 2.425 345 F HA 0.273 4.770 4.527 -0.050 0.000 0.354 345 F C 0.873 176.311 175.800 -0.603 0.000 1.162 345 F CA -0.443 56.983 58.000 -0.956 0.000 1.250 345 F CB 0.390 38.241 39.000 -1.915 0.000 1.579 345 F HN 0.434 nan 8.300 nan 0.000 0.589 346 D N 2.612 122.888 120.400 -0.207 0.000 2.608 346 D HA 0.081 4.690 4.640 -0.052 0.000 0.224 346 D C 1.484 177.809 176.300 0.043 0.000 1.123 346 D CA 0.128 54.092 54.000 -0.060 0.000 1.030 346 D CB 0.183 40.964 40.800 -0.032 0.000 1.093 346 D HN 0.421 nan 8.370 nan 0.000 0.497 347 R N 1.312 121.875 120.500 0.106 0.000 2.105 347 R HA -0.147 4.162 4.340 -0.052 0.000 0.239 347 R C 2.129 178.544 176.300 0.192 0.000 1.135 347 R CA 1.531 57.785 56.100 0.256 0.000 0.967 347 R CB -0.097 30.399 30.300 0.327 0.000 0.861 347 R HN 0.339 nan 8.270 nan 0.000 0.442 348 A N 1.114 124.016 122.820 0.136 0.000 1.940 348 A HA -0.158 4.131 4.320 -0.052 0.000 0.219 348 A C 1.713 179.329 177.584 0.053 0.000 1.176 348 A CA 1.340 53.434 52.037 0.096 0.000 0.631 348 A CB -0.197 18.848 19.000 0.075 0.000 0.814 348 A HN 0.239 nan 8.150 nan 0.000 0.446 349 R N -1.591 118.923 120.500 0.023 0.000 2.507 349 R HA 0.220 4.529 4.340 -0.052 0.000 0.298 349 R C -0.070 176.236 176.300 0.010 0.000 0.999 349 R CA 0.073 56.163 56.100 -0.016 0.000 1.082 349 R CB 0.076 30.318 30.300 -0.096 0.000 1.246 349 R HN 0.455 nan 8.270 nan 0.000 0.553 350 K N 2.129 122.570 120.400 0.067 0.000 3.451 350 K HA -0.240 4.049 4.320 -0.052 0.000 0.273 350 K C -1.088 175.574 176.600 0.102 0.000 0.944 350 K CA 0.845 57.194 56.287 0.102 0.000 0.734 350 K CB -0.638 31.901 32.500 0.065 0.000 1.437 350 K HN 0.460 nan 8.250 nan 0.000 0.454 351 R N -0.143 120.417 120.500 0.100 0.000 2.710 351 R HA 0.522 4.830 4.340 -0.052 0.000 0.270 351 R C -1.015 175.341 176.300 0.093 0.000 1.021 351 R CA -1.260 54.914 56.100 0.123 0.000 0.889 351 R CB 0.996 31.352 30.300 0.092 0.000 1.243 351 R HN -0.015 nan 8.270 nan 0.000 0.464 352 I N 1.514 122.130 120.570 0.076 0.000 2.406 352 I HA 0.464 4.603 4.170 -0.052 0.000 0.290 352 I C 0.370 176.345 176.117 -0.235 0.000 0.999 352 I CA -0.402 60.750 61.300 -0.246 0.000 1.124 352 I CB 1.341 39.137 38.000 -0.340 0.000 1.289 352 I HN 0.905 nan 8.210 nan 0.000 0.441 353 G N 5.453 113.872 108.800 -0.635 0.000 2.389 353 G HA2 0.695 4.624 3.960 -0.052 0.000 0.328 353 G HA3 0.695 4.624 3.960 -0.052 0.000 0.328 353 G C -1.440 172.888 174.900 -0.953 0.000 1.133 353 G CA -0.229 44.225 45.100 -1.077 0.000 0.891 353 G HN 0.291 nan 8.290 nan 0.000 0.485 354 F N 0.370 119.943 119.950 -0.628 0.000 2.540 354 F HA 0.733 5.229 4.527 -0.052 0.000 0.317 354 F C 0.380 175.992 175.800 -0.314 0.000 1.104 354 F CA -0.563 57.185 58.000 -0.420 0.000 0.913 354 F CB 2.774 41.561 39.000 -0.354 0.000 1.170 354 F HN 0.717 nan 8.300 nan 0.000 0.450 355 A N 1.569 124.403 122.820 0.023 0.000 2.572 355 A HA 0.730 5.018 4.320 -0.052 0.000 0.295 355 A C -1.413 176.358 177.584 0.311 0.000 1.072 355 A CA -0.841 51.261 52.037 0.108 0.000 0.691 355 A CB 1.149 20.070 19.000 -0.132 0.000 1.291 355 A HN 0.463 nan 8.150 nan 0.000 0.404 356 V N 1.842 121.922 119.914 0.277 0.000 2.557 356 V HA 0.198 4.286 4.120 -0.052 0.000 0.301 356 V C 1.223 177.375 176.094 0.096 0.000 1.026 356 V CA 0.547 62.916 62.300 0.115 0.000 1.137 356 V CB 1.013 32.821 31.823 -0.024 0.000 0.917 356 V HN 0.931 nan 8.190 nan 0.000 0.484 357 S N 4.167 119.855 115.700 -0.020 0.000 2.565 357 S HA 0.390 4.829 4.470 -0.052 0.000 0.276 357 S C 1.232 175.917 174.600 0.143 0.000 1.326 357 S CA -0.139 58.112 58.200 0.085 0.000 1.045 357 S CB 1.270 64.508 63.200 0.064 0.000 0.918 357 S HN 0.990 nan 8.310 nan 0.000 0.505 358 A N 3.031 125.913 122.820 0.103 0.000 2.209 358 A HA 0.047 4.336 4.320 -0.052 0.000 0.212 358 A C 1.674 179.318 177.584 0.100 0.000 1.158 358 A CA 0.886 52.977 52.037 0.089 0.000 0.742 358 A CB -1.017 17.989 19.000 0.011 0.000 0.790 358 A HN 1.224 nan 8.150 nan 0.000 0.472 359 c N -0.596 118.071 118.600 0.111 0.000 2.863 359 c HA 0.409 4.948 4.570 -0.052 0.000 0.284 359 c C 0.582 174.730 174.090 0.096 0.000 1.426 359 c CA -0.448 55.928 56.329 0.079 0.000 1.782 359 c CB -1.860 40.681 42.510 0.052 0.000 2.554 359 c HN 0.631 nan 8.230 nan 0.000 0.566 360 H N 0.176 119.244 119.070 -0.002 0.000 2.582 360 H HA 0.560 5.085 4.556 -0.052 0.000 0.345 360 H C -0.625 174.761 175.328 0.096 0.000 1.104 360 H CA -0.449 55.583 56.048 -0.027 0.000 1.390 360 H CB 0.957 30.625 29.762 -0.158 0.000 1.461 360 H HN 0.140 nan 8.280 nan 0.000 0.551 361 V N 6.145 126.028 119.914 -0.051 0.000 2.572 361 V HA 0.145 4.234 4.120 -0.052 0.000 0.291 361 V C 0.440 176.453 176.094 -0.136 0.000 1.039 361 V CA 0.281 62.506 62.300 -0.125 0.000 1.055 361 V CB -0.121 31.631 31.823 -0.117 0.000 0.969 361 V HN 1.042 nan 8.190 nan 0.000 0.482 362 H N 2.054 120.907 119.070 -0.362 0.000 3.094 362 H HA 0.398 4.922 4.556 -0.052 0.000 0.346 362 H C -0.886 174.304 175.328 -0.230 0.000 1.238 362 H CA -1.043 54.820 56.048 -0.309 0.000 1.209 362 H CB 1.272 30.862 29.762 -0.286 0.000 1.911 362 H HN 0.644 nan 8.280 nan 0.000 0.540 363 D N 0.874 121.152 120.400 -0.203 0.000 2.342 363 D HA 0.044 4.652 4.640 -0.052 0.000 0.284 363 D C 1.062 177.372 176.300 0.016 0.000 1.198 363 D CA 0.119 54.050 54.000 -0.116 0.000 1.061 363 D CB 0.547 41.329 40.800 -0.030 0.000 1.130 363 D HN 0.777 nan 8.370 nan 0.000 0.541 364 E N -1.850 118.460 120.200 0.183 0.000 2.526 364 E HA 0.149 4.468 4.350 -0.052 0.000 0.208 364 E C 0.692 177.330 176.600 0.062 0.000 0.997 364 E CA -0.235 56.230 56.400 0.109 0.000 0.961 364 E CB -0.163 29.557 29.700 0.034 0.000 1.030 364 E HN 0.305 nan 8.360 nan 0.000 0.483 365 F N 1.448 121.412 119.950 0.023 0.000 2.453 365 F HA 0.382 4.878 4.527 -0.052 0.000 0.284 365 F C 1.163 176.987 175.800 0.039 0.000 1.065 365 F CA 0.132 58.152 58.000 0.032 0.000 1.411 365 F CB 0.375 39.396 39.000 0.035 0.000 1.131 365 F HN -0.213 nan 8.300 nan 0.000 0.582 366 R N -1.117 119.527 120.500 0.240 0.000 2.888 366 R HA 0.630 4.939 4.340 -0.052 0.000 0.266 366 R C -0.861 175.518 176.300 0.132 0.000 1.020 366 R CA -0.608 55.581 56.100 0.148 0.000 0.963 366 R CB 2.104 32.476 30.300 0.120 0.000 1.197 366 R HN -0.125 nan 8.270 nan 0.000 0.481 367 T N -0.398 114.219 114.554 0.104 0.000 2.883 367 T HA 0.608 4.927 4.350 -0.052 0.000 0.301 367 T C -1.158 173.583 174.700 0.068 0.000 1.158 367 T CA -0.478 61.687 62.100 0.109 0.000 1.007 367 T CB 1.542 70.444 68.868 0.057 0.000 1.186 367 T HN 0.664 nan 8.240 nan 0.000 0.499 368 A N 1.774 124.626 122.820 0.052 0.000 2.445 368 A HA 0.770 5.059 4.320 -0.052 0.000 0.242 368 A C 0.391 177.926 177.584 -0.082 0.000 1.075 368 A CA 0.172 52.144 52.037 -0.107 0.000 0.777 368 A CB -0.289 18.448 19.000 -0.438 0.000 1.013 368 A HN 1.440 nan 8.150 nan 0.000 0.493 369 A N 0.766 123.631 122.820 0.075 0.000 2.556 369 A HA 0.684 4.973 4.320 -0.052 0.000 0.294 369 A C -1.230 176.444 177.584 0.151 0.000 1.091 369 A CA -0.445 51.648 52.037 0.094 0.000 0.704 369 A CB 1.562 20.584 19.000 0.036 0.000 1.300 369 A HN 1.361 nan 8.150 nan 0.000 0.406 370 V N 1.729 121.687 119.914 0.073 0.000 2.419 370 V HA 0.461 4.550 4.120 -0.052 0.000 0.287 370 V C -0.594 175.400 176.094 -0.166 0.000 1.017 370 V CA -0.273 62.002 62.300 -0.042 0.000 0.844 370 V CB 1.051 32.909 31.823 0.058 0.000 1.011 370 V HN 0.939 nan 8.190 nan 0.000 0.429 371 E N 2.440 122.474 120.200 -0.278 0.000 2.288 371 E HA 0.877 5.196 4.350 -0.052 0.000 0.268 371 E C 0.033 176.294 176.600 -0.564 0.000 0.885 371 E CA -0.684 55.529 56.400 -0.312 0.000 0.767 371 E CB 2.909 32.604 29.700 -0.010 0.000 1.220 371 E HN 0.851 nan 8.360 nan 0.000 0.427 372 G N 1.568 109.855 108.800 -0.855 0.000 2.441 372 G HA2 0.390 4.319 3.960 -0.052 0.000 0.294 372 G HA3 0.390 4.319 3.960 -0.052 0.000 0.294 372 G C -2.938 171.646 174.900 -0.525 0.000 1.393 372 G CA -0.792 43.673 45.100 -1.058 0.000 0.796 372 G HN 0.382 nan 8.290 nan 0.000 0.494 373 P HA 0.752 nan 4.420 nan 0.000 0.281 373 P C -1.439 175.608 177.300 -0.421 0.000 1.264 373 P CA -0.422 62.588 63.100 -0.150 0.000 0.824 373 P CB 1.492 33.304 31.700 0.186 0.000 1.092 374 F N -1.190 118.788 119.950 0.046 0.000 2.611 374 F HA 0.401 4.897 4.527 -0.052 0.000 0.324 374 F C -0.033 175.809 175.800 0.070 0.000 1.061 374 F CA -0.965 57.075 58.000 0.066 0.000 0.954 374 F CB 2.049 41.127 39.000 0.131 0.000 1.301 374 F HN -0.065 nan 8.300 nan 0.000 0.482 375 V N 1.113 121.171 119.914 0.240 0.000 2.435 375 V HA 0.619 4.708 4.120 -0.052 0.000 0.290 375 V C -0.636 175.517 176.094 0.097 0.000 1.030 375 V CA -0.357 62.025 62.300 0.137 0.000 0.881 375 V CB 1.667 33.543 31.823 0.088 0.000 0.983 375 V HN 0.796 nan 8.190 nan 0.000 0.445 376 T N 5.907 120.504 114.554 0.071 0.000 3.011 376 T HA 0.531 4.850 4.350 -0.052 0.000 0.303 376 T C -0.536 174.181 174.700 0.028 0.000 0.997 376 T CA -0.444 61.670 62.100 0.024 0.000 1.007 376 T CB 1.125 69.997 68.868 0.008 0.000 1.017 376 T HN 0.329 nan 8.240 nan 0.000 0.443 377 L N 2.280 123.511 121.223 0.013 0.000 2.421 377 L HA 0.414 4.723 4.340 -0.052 0.000 0.263 377 L C 0.304 177.183 176.870 0.014 0.000 1.122 377 L CA -0.672 54.178 54.840 0.016 0.000 0.804 377 L CB 0.357 42.422 42.059 0.009 0.000 1.150 377 L HN 0.743 nan 8.230 nan 0.000 0.457 378 D N 1.713 122.124 120.400 0.018 0.000 2.686 378 D HA -0.230 4.379 4.640 -0.052 0.000 0.235 378 D C 1.115 177.429 176.300 0.023 0.000 1.160 378 D CA 0.715 54.726 54.000 0.018 0.000 0.645 378 D CB -0.487 40.318 40.800 0.010 0.000 1.039 378 D HN 0.616 nan 8.370 nan 0.000 0.423 379 M N -0.537 119.082 119.600 0.031 0.000 2.213 379 M HA -0.182 4.267 4.480 -0.052 0.000 0.263 379 M C 2.104 178.430 176.300 0.044 0.000 1.062 379 M CA 1.399 56.722 55.300 0.038 0.000 1.105 379 M CB -0.089 32.539 32.600 0.046 0.000 1.385 379 M HN -0.056 nan 8.290 nan 0.000 0.417 380 E N 0.915 121.139 120.200 0.041 0.000 2.153 380 E HA -0.178 4.141 4.350 -0.052 0.000 0.194 380 E C 1.259 177.883 176.600 0.040 0.000 0.988 380 E CA 1.171 57.596 56.400 0.041 0.000 0.811 380 E CB -0.113 29.606 29.700 0.032 0.000 0.746 380 E HN 0.386 nan 8.360 nan 0.000 0.466 381 D N -1.007 119.413 120.400 0.032 0.000 2.350 381 D HA -0.105 4.504 4.640 -0.052 0.000 0.216 381 D C 1.351 177.678 176.300 0.045 0.000 0.968 381 D CA 0.495 54.513 54.000 0.030 0.000 0.894 381 D CB -0.260 40.550 40.800 0.017 0.000 0.909 381 D HN 0.293 nan 8.370 nan 0.000 0.520 382 c N 0.861 119.495 118.600 0.057 0.000 2.448 382 c HA 0.150 4.688 4.570 -0.052 0.000 0.280 382 c C 1.680 175.838 174.090 0.113 0.000 1.398 382 c CA -0.200 56.176 56.329 0.077 0.000 1.774 382 c CB -1.028 41.534 42.510 0.087 0.000 1.888 382 c HN 0.228 nan 8.230 nan 0.000 0.519 383 G N -0.712 108.153 108.800 0.107 0.000 2.406 383 G HA2 0.353 4.282 3.960 -0.052 0.000 0.251 383 G HA3 0.353 4.282 3.960 -0.052 0.000 0.251 383 G C -0.824 174.178 174.900 0.170 0.000 1.271 383 G CA 0.066 45.249 45.100 0.138 0.000 0.859 383 G HN 0.422 nan 8.290 nan 0.000 0.540 384 Y N 3.036 123.393 120.300 0.095 0.000 2.299 384 Y HA 0.355 4.873 4.550 -0.052 0.000 0.326 384 Y C 0.530 176.484 175.900 0.089 0.000 1.164 384 Y CA -0.626 57.536 58.100 0.103 0.000 1.234 384 Y CB 0.985 39.545 38.460 0.166 0.000 1.219 384 Y HN 0.556 nan 8.280 nan 0.000 0.497 385 N N 4.345 122.600 118.700 -0.742 0.000 2.241 385 N HA 0.172 4.881 4.740 -0.052 0.000 0.124 385 N C 0.009 175.051 175.510 -0.781 0.000 1.667 385 N CA -0.204 52.507 53.050 -0.564 0.000 1.183 385 N CB -0.255 38.068 38.487 -0.275 0.000 1.254 385 N HN 0.742 nan 8.380 nan 0.000 0.290 386 I N 0.000 120.319 120.570 -0.418 0.000 2.984 386 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 386 I CA 0.000 61.154 61.300 -0.244 0.000 1.566 386 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494