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 1m4h_1_A 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 SLQLcGAGFP LNQSEVLASV 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 DcGYN 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 0.000 176.664 176.600 0.107 0.000 1.382 1 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2 M N 0.931 120.585 119.600 0.090 0.000 2.461 2 M HA 0.225 4.706 4.480 0.002 0.000 0.255 2 M C 0.381 176.718 176.300 0.061 0.000 1.137 2 M CA 0.124 55.481 55.300 0.096 0.000 1.086 2 M CB 1.231 33.896 32.600 0.108 0.000 1.356 2 M HN -0.165 nan 8.290 nan 0.000 0.487 3 V N 2.794 122.731 119.914 0.037 0.000 2.673 3 V HA -0.095 4.026 4.120 0.002 0.000 0.303 3 V C 0.146 176.227 176.094 -0.021 0.000 1.046 3 V CA 0.663 62.966 62.300 0.005 0.000 1.126 3 V CB 0.240 32.059 31.823 -0.007 0.000 0.934 3 V HN 0.544 nan 8.190 nan 0.000 0.487 4 D N 2.906 123.287 120.400 -0.032 0.000 2.870 4 D HA -0.163 4.478 4.640 0.002 0.000 0.228 4 D C 0.785 177.043 176.300 -0.071 0.000 1.147 4 D CA 1.220 55.189 54.000 -0.052 0.000 0.757 4 D CB -1.041 39.721 40.800 -0.063 0.000 1.091 4 D HN 0.926 nan 8.370 nan 0.000 0.429 5 N N -0.065 118.612 118.700 -0.039 0.000 2.322 5 N HA 0.022 4.763 4.740 0.002 0.000 0.194 5 N C 0.362 175.858 175.510 -0.024 0.000 1.126 5 N CA 0.081 53.113 53.050 -0.030 0.000 0.845 5 N CB 0.267 38.794 38.487 0.066 0.000 0.976 5 N HN 0.340 nan 8.380 nan 0.000 0.475 6 L N 0.080 121.274 121.223 -0.048 0.000 2.330 6 L HA 0.569 4.911 4.340 0.002 0.000 0.271 6 L C 0.256 177.033 176.870 -0.155 0.000 1.013 6 L CA -0.890 53.901 54.840 -0.083 0.000 0.816 6 L CB 1.772 43.824 42.059 -0.012 0.000 1.287 6 L HN -0.066 nan 8.230 nan 0.000 0.435 7 R N 0.193 120.450 120.500 -0.405 0.000 2.808 7 R HA 0.812 5.153 4.340 0.002 0.000 0.272 7 R C -0.492 175.438 176.300 -0.616 0.000 0.995 7 R CA -0.486 55.311 56.100 -0.506 0.000 0.917 7 R CB 2.361 32.278 30.300 -0.638 0.000 1.217 7 R HN 0.871 nan 8.270 nan 0.000 0.471 8 G N 1.068 109.655 108.800 -0.354 0.000 2.318 8 G HA2 -0.033 3.928 3.960 0.002 0.000 0.367 8 G HA3 -0.033 3.928 3.960 0.002 0.000 0.367 8 G C -1.730 172.799 174.900 -0.619 0.000 1.260 8 G CA -0.575 44.306 45.100 -0.364 0.000 1.055 8 G HN 0.663 nan 8.290 nan 0.000 0.484 9 K N -2.108 117.814 120.400 -0.797 0.000 2.578 9 K HA 0.707 5.028 4.320 0.002 0.000 0.287 9 K C 1.343 177.643 176.600 -0.499 0.000 1.010 9 K CA 0.056 55.963 56.287 -0.633 0.000 0.889 9 K CB 1.271 33.633 32.500 -0.230 0.000 1.514 9 K HN 1.303 nan 8.250 nan 0.000 0.424 10 S N 0.100 115.748 115.700 -0.086 0.000 2.380 10 S HA -0.196 4.275 4.470 0.002 0.000 0.229 10 S C 1.906 176.519 174.600 0.021 0.000 1.043 10 S CA 1.577 59.830 58.200 0.090 0.000 1.038 10 S CB -1.089 62.193 63.200 0.136 0.000 0.872 10 S HN 0.836 nan 8.310 nan 0.000 0.456 11 G N 0.366 109.160 108.800 -0.009 0.000 2.484 11 G HA2 0.017 3.978 3.960 0.002 0.000 0.218 11 G HA3 0.017 3.978 3.960 0.002 0.000 0.218 11 G C 1.391 176.293 174.900 0.003 0.000 1.130 11 G CA 0.481 45.581 45.100 0.000 0.000 0.784 11 G HN 0.656 nan 8.290 nan 0.000 0.543 12 Q N -0.853 118.942 119.800 -0.008 0.000 2.164 12 Q HA 0.376 4.717 4.340 0.002 0.000 0.226 12 Q C 0.736 176.861 176.000 0.209 0.000 0.813 12 Q CA 0.149 55.999 55.803 0.078 0.000 0.978 12 Q CB 1.699 30.460 28.738 0.038 0.000 1.149 12 Q HN 0.432 nan 8.270 nan 0.000 0.489 13 G N 0.865 109.675 108.800 0.016 0.000 2.690 13 G HA2 -0.240 3.721 3.960 0.002 0.000 0.686 13 G HA3 -0.240 3.721 3.960 0.002 0.000 0.686 13 G C -1.306 173.507 174.900 -0.146 0.000 1.277 13 G CA -0.936 44.150 45.100 -0.024 0.000 0.799 13 G HN 0.146 nan 8.290 nan 0.000 0.613 14 Y N 0.474 120.770 120.300 -0.007 0.000 2.330 14 Y HA 0.650 5.202 4.550 0.002 0.000 0.336 14 Y C 0.788 176.669 175.900 -0.031 0.000 1.036 14 Y CA -0.112 57.961 58.100 -0.046 0.000 1.125 14 Y CB 1.588 40.004 38.460 -0.073 0.000 1.194 14 Y HN 0.783 nan 8.280 nan 0.000 0.469 15 Y N 0.516 120.855 120.300 0.065 0.000 2.602 15 Y HA 0.848 5.399 4.550 0.002 0.000 0.342 15 Y C -1.616 174.314 175.900 0.050 0.000 1.029 15 Y CA -1.717 56.391 58.100 0.014 0.000 1.080 15 Y CB 1.016 39.517 38.460 0.069 0.000 1.284 15 Y HN 0.405 nan 8.280 nan 0.000 0.485 16 V N 1.185 121.232 119.914 0.221 0.000 2.914 16 V HA 0.413 4.534 4.120 0.002 0.000 0.314 16 V C -0.931 175.281 176.094 0.197 0.000 1.084 16 V CA -0.903 61.480 62.300 0.140 0.000 0.963 16 V CB 1.900 33.745 31.823 0.036 0.000 1.025 16 V HN 0.989 nan 8.190 nan 0.000 0.432 17 E N 4.849 125.157 120.200 0.181 0.000 2.289 17 E HA 0.528 4.879 4.350 0.002 0.000 0.278 17 E C -0.868 175.772 176.600 0.066 0.000 1.032 17 E CA -0.263 56.230 56.400 0.155 0.000 0.854 17 E CB 0.940 30.748 29.700 0.181 0.000 1.046 17 E HN 0.678 nan 8.360 nan 0.000 0.409 18 M N 1.919 121.547 119.600 0.048 0.000 2.618 18 M HA 0.346 4.828 4.480 0.002 0.000 0.281 18 M C -0.818 175.493 176.300 0.018 0.000 1.267 18 M CA -0.937 54.366 55.300 0.006 0.000 0.845 18 M CB 2.548 35.137 32.600 -0.019 0.000 1.732 18 M HN 0.552 nan 8.290 nan 0.000 0.461 19 T N -0.396 114.164 114.554 0.011 0.000 2.893 19 T HA 0.837 5.188 4.350 0.002 0.000 0.291 19 T C -0.719 173.994 174.700 0.021 0.000 1.028 19 T CA -0.828 61.281 62.100 0.014 0.000 0.995 19 T CB 1.739 70.613 68.868 0.009 0.000 1.051 19 T HN 0.739 nan 8.240 nan 0.000 0.470 20 V N -1.510 118.401 119.914 -0.006 0.000 2.925 20 V HA 0.989 5.110 4.120 0.002 0.000 0.311 20 V C 0.271 176.388 176.094 0.039 0.000 1.104 20 V CA 0.153 62.433 62.300 -0.033 0.000 0.954 20 V CB 0.809 32.466 31.823 -0.278 0.000 1.022 20 V HN 2.127 nan 8.190 nan 0.000 0.427 21 G N 2.809 111.674 108.800 0.108 0.000 2.756 21 G HA2 0.163 4.125 3.960 0.002 0.000 0.678 21 G HA3 0.163 4.125 3.960 0.002 0.000 0.678 21 G C -0.410 174.558 174.900 0.113 0.000 1.349 21 G CA -0.276 44.929 45.100 0.176 0.000 0.847 21 G HN 1.885 nan 8.290 nan 0.000 0.548 22 S N 2.535 118.301 115.700 0.110 0.000 2.707 22 S HA 0.705 5.176 4.470 0.002 0.000 0.303 22 S C -2.126 172.511 174.600 0.062 0.000 1.132 22 S CA -0.614 57.629 58.200 0.072 0.000 1.046 22 S CB 2.710 65.950 63.200 0.066 0.000 1.004 22 S HN 0.793 nan 8.310 nan 0.000 0.483 23 P HA 0.291 nan 4.420 nan 0.000 0.272 23 P C -2.921 174.405 177.300 0.043 0.000 1.240 23 P CA -1.695 61.426 63.100 0.036 0.000 0.791 23 P CB -0.827 30.886 31.700 0.022 0.000 0.978 24 P HA 0.087 nan 4.420 nan 0.000 0.263 24 P C -0.526 176.792 177.300 0.029 0.000 1.195 24 P CA 0.685 63.805 63.100 0.033 0.000 0.762 24 P CB 0.079 31.790 31.700 0.019 0.000 0.799 25 Q N 1.654 121.477 119.800 0.037 0.000 2.347 25 Q HA 0.285 4.627 4.340 0.002 0.000 0.262 25 Q C -0.304 175.706 176.000 0.016 0.000 0.980 25 Q CA -0.453 55.367 55.803 0.030 0.000 0.867 25 Q CB 1.064 29.842 28.738 0.068 0.000 1.242 25 Q HN 0.345 nan 8.270 nan 0.000 0.453 26 T N 4.022 118.583 114.554 0.011 0.000 2.814 26 T HA 0.405 4.757 4.350 0.002 0.000 0.297 26 T C -0.253 174.461 174.700 0.023 0.000 0.956 26 T CA 0.041 62.152 62.100 0.018 0.000 1.123 26 T CB 0.114 68.995 68.868 0.021 0.000 0.902 26 T HN 0.323 nan 8.240 nan 0.000 0.528 27 L N 3.694 124.939 121.223 0.036 0.000 2.409 27 L HA 0.457 4.798 4.340 0.002 0.000 0.262 27 L C -0.043 176.874 176.870 0.078 0.000 0.992 27 L CA -0.959 53.910 54.840 0.048 0.000 0.817 27 L CB 2.221 44.301 42.059 0.034 0.000 1.350 27 L HN 0.534 nan 8.230 nan 0.000 0.411 28 N N 2.716 121.461 118.700 0.075 0.000 2.419 28 N HA 0.526 5.267 4.740 0.002 0.000 0.264 28 N C -1.189 174.404 175.510 0.138 0.000 1.031 28 N CA -0.556 52.549 53.050 0.093 0.000 0.951 28 N CB 1.246 39.649 38.487 -0.139 0.000 1.101 28 N HN 0.256 nan 8.380 nan 0.000 0.488 29 I N 3.171 123.845 120.570 0.172 0.000 2.418 29 I HA 0.205 4.377 4.170 0.002 0.000 0.287 29 I C -0.096 176.037 176.117 0.027 0.000 1.008 29 I CA -0.841 60.529 61.300 0.116 0.000 1.104 29 I CB 1.239 39.303 38.000 0.106 0.000 1.264 29 I HN 0.431 nan 8.210 nan 0.000 0.438 30 L N 7.649 128.741 121.223 -0.217 0.000 2.499 30 L HA 0.142 4.483 4.340 0.002 0.000 0.273 30 L C -0.194 176.512 176.870 -0.274 0.000 1.195 30 L CA 0.395 54.945 54.840 -0.482 0.000 0.882 30 L CB 0.704 41.983 42.059 -1.300 0.000 1.133 30 L HN 0.351 nan 8.230 nan 0.000 0.483 31 V N 5.269 125.077 119.914 -0.176 0.000 2.389 31 V HA 0.201 4.322 4.120 0.002 0.000 0.264 31 V C -0.339 175.662 176.094 -0.156 0.000 1.049 31 V CA -0.167 62.037 62.300 -0.160 0.000 0.932 31 V CB 0.920 32.669 31.823 -0.123 0.000 1.011 31 V HN 0.836 nan 8.190 nan 0.000 0.475 32 D N 2.895 123.206 120.400 -0.148 0.000 2.440 32 D HA 0.266 4.907 4.640 0.002 0.000 0.252 32 D C 1.090 177.372 176.300 -0.029 0.000 1.180 32 D CA -0.212 53.739 54.000 -0.081 0.000 0.894 32 D CB 1.499 42.258 40.800 -0.069 0.000 1.111 32 D HN 0.577 nan 8.370 nan 0.000 0.544 33 T N -0.134 114.409 114.554 -0.018 0.000 3.160 33 T HA 0.121 4.472 4.350 0.002 0.000 0.257 33 T C 1.607 176.453 174.700 0.243 0.000 1.147 33 T CA 0.175 62.317 62.100 0.069 0.000 1.064 33 T CB 0.266 69.081 68.868 -0.088 0.000 0.949 33 T HN 0.315 nan 8.240 nan 0.000 0.526 34 G N 0.971 109.886 108.800 0.192 0.000 3.141 34 G HA2 0.419 4.380 3.960 0.002 0.000 0.218 34 G HA3 0.419 4.380 3.960 0.002 0.000 0.218 34 G C 0.321 175.372 174.900 0.251 0.000 1.170 34 G CA 0.107 45.364 45.100 0.262 0.000 0.769 34 G HN 0.764 nan 8.290 nan 0.000 0.546 35 S N -2.059 113.745 115.700 0.173 0.000 2.671 35 S HA 0.628 5.100 4.470 0.002 0.000 0.277 35 S C -0.090 174.557 174.600 0.077 0.000 1.165 35 S CA -0.322 57.958 58.200 0.132 0.000 0.822 35 S CB 1.771 65.166 63.200 0.325 0.000 1.150 35 S HN -0.071 nan 8.310 nan 0.000 0.479 36 S N 0.273 116.009 115.700 0.060 0.000 2.846 36 S HA 0.390 4.861 4.470 0.002 0.000 0.249 36 S C -0.646 174.041 174.600 0.146 0.000 1.028 36 S CA -0.473 57.771 58.200 0.074 0.000 1.043 36 S CB -0.454 62.761 63.200 0.025 0.000 0.990 36 S HN 0.677 nan 8.310 nan 0.000 0.564 37 N N 1.324 120.147 118.700 0.205 0.000 2.372 37 N HA 0.456 5.197 4.740 0.002 0.000 0.291 37 N C -1.344 174.389 175.510 0.371 0.000 1.024 37 N CA -0.443 52.779 53.050 0.285 0.000 0.873 37 N CB 1.182 39.860 38.487 0.319 0.000 1.206 37 N HN 0.293 nan 8.380 nan 0.000 0.486 38 F N 2.381 122.429 119.950 0.165 0.000 2.391 38 F HA 0.689 5.218 4.527 0.002 0.000 0.359 38 F C -0.301 175.541 175.800 0.069 0.000 1.122 38 F CA -0.557 57.497 58.000 0.091 0.000 1.120 38 F CB 0.337 39.392 39.000 0.093 0.000 1.142 38 F HN 0.475 nan 8.300 nan 0.000 0.483 39 A N 5.317 127.983 122.820 -0.256 0.000 2.556 39 A HA 0.815 5.136 4.320 0.002 0.000 0.294 39 A C -1.460 175.843 177.584 -0.469 0.000 1.091 39 A CA -0.479 51.268 52.037 -0.482 0.000 0.704 39 A CB 1.847 20.398 19.000 -0.749 0.000 1.300 39 A HN 1.075 nan 8.150 nan 0.000 0.406 40 V N -1.413 118.264 119.914 -0.395 0.000 3.012 40 V HA 0.880 5.002 4.120 0.002 0.000 0.307 40 V C 0.305 176.395 176.094 -0.007 0.000 1.166 40 V CA -0.272 61.937 62.300 -0.151 0.000 0.974 40 V CB 1.154 32.857 31.823 -0.200 0.000 1.040 40 V HN 1.893 nan 8.190 nan 0.000 0.428 41 G N 1.567 110.462 108.800 0.159 0.000 2.305 41 G HA2 0.502 4.463 3.960 0.002 0.000 0.243 41 G HA3 0.502 4.463 3.960 0.002 0.000 0.243 41 G C 0.587 175.552 174.900 0.109 0.000 1.288 41 G CA 0.195 45.356 45.100 0.102 0.000 0.901 41 G HN 1.979 nan 8.290 nan 0.000 0.516 42 A N 1.512 124.359 122.820 0.045 0.000 2.589 42 A HA 0.788 5.110 4.320 0.002 0.000 0.283 42 A C 0.760 178.311 177.584 -0.054 0.000 1.187 42 A CA 0.718 52.810 52.037 0.092 0.000 0.957 42 A CB 0.038 19.050 19.000 0.020 0.000 1.175 42 A HN 1.936 nan 8.150 nan 0.000 0.532 43 A N 0.291 122.863 122.820 -0.413 0.000 2.608 43 A HA 0.724 5.045 4.320 0.002 0.000 0.292 43 A C -3.243 173.658 177.584 -1.138 0.000 1.066 43 A CA -1.310 50.224 52.037 -0.837 0.000 0.676 43 A CB 0.683 19.474 19.000 -0.349 0.000 1.277 43 A HN 0.032 nan 8.150 nan 0.000 0.413 44 P HA 0.145 nan 4.420 nan 0.000 0.265 44 P C -0.945 176.164 177.300 -0.319 0.000 1.187 44 P CA 0.778 63.517 63.100 -0.601 0.000 0.766 44 P CB 0.298 31.813 31.700 -0.308 0.000 0.820 45 H N 2.956 121.814 119.070 -0.353 0.000 3.038 45 H HA 0.224 4.781 4.556 0.002 0.000 0.362 45 H C -2.165 172.980 175.328 -0.304 0.000 1.167 45 H CA -1.644 54.202 56.048 -0.337 0.000 1.197 45 H CB 2.096 31.596 29.762 -0.438 0.000 1.840 45 H HN 0.052 nan 8.280 nan 0.000 0.540 46 P HA -0.088 nan 4.420 nan 0.000 0.217 46 P C 0.785 178.068 177.300 -0.029 0.000 1.148 46 P CA 1.455 64.335 63.100 -0.366 0.000 0.828 46 P CB -0.021 31.286 31.700 -0.655 0.000 0.783 47 F N -1.849 118.177 119.950 0.125 0.000 2.660 47 F HA 0.220 4.747 4.527 0.001 0.000 0.302 47 F C 0.711 176.296 175.800 -0.358 0.000 1.103 47 F CA -0.609 57.330 58.000 -0.101 0.000 1.340 47 F CB 0.143 39.112 39.000 -0.051 0.000 1.048 47 F HN -0.205 nan 8.300 nan 0.000 0.551 48 L N 0.548 121.668 121.223 -0.170 0.000 2.356 48 L HA 0.333 4.674 4.340 0.002 0.000 0.277 48 L C 0.839 177.593 176.870 -0.194 0.000 0.996 48 L CA -0.714 53.943 54.840 -0.306 0.000 0.822 48 L CB 1.371 43.231 42.059 -0.331 0.000 1.256 48 L HN 0.113 nan 8.230 nan 0.000 0.413 49 H N 2.896 121.952 119.070 -0.024 0.000 2.482 49 H HA 0.112 4.669 4.556 0.002 0.000 0.286 49 H C 0.310 175.651 175.328 0.020 0.000 1.017 49 H CA 0.528 56.575 56.048 -0.001 0.000 1.322 49 H CB 0.440 30.187 29.762 -0.025 0.000 1.426 49 H HN 0.556 nan 8.280 nan 0.000 0.546 50 R N -0.647 119.930 120.500 0.129 0.000 2.795 50 R HA 0.464 4.805 4.340 0.002 0.000 0.268 50 R C -1.660 174.714 176.300 0.123 0.000 1.041 50 R CA -0.994 55.134 56.100 0.047 0.000 0.927 50 R CB 1.944 32.234 30.300 -0.017 0.000 1.235 50 R HN 0.049 nan 8.270 nan 0.000 0.463 51 Y N -2.910 117.380 120.300 -0.018 0.000 2.702 51 Y HA 0.415 4.966 4.550 0.002 0.000 0.336 51 Y C -1.715 174.223 175.900 0.064 0.000 1.203 51 Y CA -1.678 56.416 58.100 -0.010 0.000 1.072 51 Y CB 0.441 38.864 38.460 -0.063 0.000 1.327 51 Y HN 0.600 nan 8.280 nan 0.000 0.456 52 Y N 2.921 123.262 120.300 0.068 0.000 2.544 52 Y HA 0.317 4.868 4.550 0.002 0.000 0.330 52 Y C -0.454 175.445 175.900 -0.001 0.000 1.136 52 Y CA -0.479 57.611 58.100 -0.017 0.000 1.417 52 Y CB 0.867 39.308 38.460 -0.032 0.000 1.229 52 Y HN 0.682 nan 8.280 nan 0.000 0.532 53 Q N 7.269 126.966 119.800 -0.172 0.000 2.571 53 Q HA 0.288 4.629 4.340 0.002 0.000 0.243 53 Q C 0.889 176.564 176.000 -0.543 0.000 1.055 53 Q CA -0.463 55.149 55.803 -0.319 0.000 0.815 53 Q CB 1.050 29.673 28.738 -0.192 0.000 1.151 53 Q HN 0.804 nan 8.270 nan 0.000 0.519 54 R N 0.745 120.684 120.500 -0.934 0.000 2.117 54 R HA -0.206 4.135 4.340 0.002 0.000 0.243 54 R C 1.553 177.534 176.300 -0.531 0.000 1.143 54 R CA 1.562 57.041 56.100 -1.035 0.000 0.968 54 R CB 0.098 29.499 30.300 -1.498 0.000 0.863 54 R HN 0.574 nan 8.270 nan 0.000 0.444 55 Q N 0.228 119.817 119.800 -0.351 0.000 2.364 55 Q HA -0.102 4.240 4.340 0.002 0.000 0.209 55 Q C 1.525 177.467 176.000 -0.097 0.000 0.977 55 Q CA 0.843 56.547 55.803 -0.164 0.000 0.885 55 Q CB 0.092 28.760 28.738 -0.117 0.000 0.941 55 Q HN 0.429 nan 8.270 nan 0.000 0.464 56 L N -0.414 120.741 121.223 -0.113 0.000 2.607 56 L HA 0.150 4.492 4.340 0.002 0.000 0.228 56 L C 0.687 177.557 176.870 -0.001 0.000 1.123 56 L CA -0.239 54.571 54.840 -0.049 0.000 0.890 56 L CB 0.647 42.673 42.059 -0.055 0.000 1.103 56 L HN -0.115 nan 8.230 nan 0.000 0.468 57 S N -0.583 115.126 115.700 0.016 0.000 2.433 57 S HA 0.178 4.649 4.470 0.002 0.000 0.310 57 S C 1.209 175.886 174.600 0.129 0.000 1.097 57 S CA -0.399 57.864 58.200 0.104 0.000 1.103 57 S CB 1.339 64.662 63.200 0.206 0.000 0.992 57 S HN 0.300 nan 8.310 nan 0.000 0.469 58 S N 3.065 118.826 115.700 0.101 0.000 2.453 58 S HA -0.090 4.381 4.470 0.002 0.000 0.231 58 S C 1.453 176.115 174.600 0.103 0.000 1.005 58 S CA 1.177 59.431 58.200 0.090 0.000 0.949 58 S CB -0.767 62.468 63.200 0.059 0.000 0.774 58 S HN 0.868 nan 8.310 nan 0.000 0.510 59 T N -2.192 112.437 114.554 0.125 0.000 3.086 59 T HA 0.226 4.577 4.350 0.002 0.000 0.250 59 T C 0.264 175.052 174.700 0.145 0.000 1.074 59 T CA -0.632 61.534 62.100 0.110 0.000 0.988 59 T CB -0.735 68.188 68.868 0.092 0.000 0.988 59 T HN 0.447 nan 8.240 nan 0.000 0.530 60 Y N 3.028 123.378 120.300 0.084 0.000 2.597 60 Y HA 0.411 4.963 4.550 0.002 0.000 0.336 60 Y C 0.106 176.048 175.900 0.070 0.000 1.216 60 Y CA -0.959 57.203 58.100 0.103 0.000 1.463 60 Y CB 0.454 38.967 38.460 0.088 0.000 1.303 60 Y HN 0.049 nan 8.280 nan 0.000 0.576 61 R N 4.494 124.508 120.500 -0.810 0.000 2.532 61 R HA 0.176 4.517 4.340 0.002 0.000 0.297 61 R C -1.682 174.077 176.300 -0.901 0.000 0.984 61 R CA -1.018 54.674 56.100 -0.680 0.000 0.884 61 R CB 1.278 31.421 30.300 -0.261 0.000 1.182 61 R HN 0.644 nan 8.270 nan 0.000 0.442 62 D N 3.528 123.523 120.400 -0.676 0.000 2.313 62 D HA 0.110 4.751 4.640 0.002 0.000 0.239 62 D C 0.629 176.870 176.300 -0.097 0.000 1.142 62 D CA -0.245 53.591 54.000 -0.274 0.000 0.847 62 D CB 1.199 41.978 40.800 -0.034 0.000 1.082 62 D HN 0.480 nan 8.370 nan 0.000 0.480 63 L N 3.535 124.745 121.223 -0.022 0.000 2.599 63 L HA 0.179 4.521 4.340 0.002 0.000 0.230 63 L C 0.890 177.778 176.870 0.029 0.000 1.141 63 L CA -0.117 54.727 54.840 0.007 0.000 0.877 63 L CB -0.255 41.824 42.059 0.033 0.000 1.009 63 L HN 0.426 nan 8.230 nan 0.000 0.447 64 R N 0.887 121.413 120.500 0.043 0.000 3.251 64 R HA -0.209 4.132 4.340 0.002 0.000 0.249 64 R C -0.064 176.266 176.300 0.050 0.000 0.949 64 R CA 0.667 56.796 56.100 0.048 0.000 0.645 64 R CB -1.541 28.778 30.300 0.032 0.000 1.065 64 R HN 0.280 nan 8.270 nan 0.000 0.452 65 K N -0.125 120.314 120.400 0.065 0.000 2.565 65 K HA 0.416 4.738 4.320 0.002 0.000 0.251 65 K C -0.034 176.617 176.600 0.085 0.000 0.956 65 K CA -0.138 56.188 56.287 0.065 0.000 0.809 65 K CB 1.702 34.237 32.500 0.059 0.000 1.267 65 K HN 0.169 nan 8.250 nan 0.000 0.438 66 G N 1.322 110.170 108.800 0.080 0.000 2.562 66 G HA2 0.545 4.506 3.960 0.002 0.000 0.275 66 G HA3 0.545 4.506 3.960 0.002 0.000 0.275 66 G C -1.169 173.798 174.900 0.112 0.000 1.196 66 G CA -0.462 44.699 45.100 0.102 0.000 0.908 66 G HN 0.435 nan 8.290 nan 0.000 0.524 67 V N -0.055 119.948 119.914 0.149 0.000 2.969 67 V HA 0.672 4.793 4.120 0.002 0.000 0.304 67 V C -2.109 174.058 176.094 0.121 0.000 1.192 67 V CA -0.979 61.398 62.300 0.127 0.000 0.962 67 V CB 1.962 33.881 31.823 0.159 0.000 1.045 67 V HN 0.865 nan 8.190 nan 0.000 0.428 68 Y N 5.163 125.373 120.300 -0.151 0.000 2.391 68 Y HA 0.807 5.358 4.550 0.002 0.000 0.341 68 Y C -1.207 174.387 175.900 -0.511 0.000 0.965 68 Y CA -0.840 57.090 58.100 -0.283 0.000 1.067 68 Y CB 2.176 40.531 38.460 -0.175 0.000 1.199 68 Y HN 0.473 nan 8.280 nan 0.000 0.450 69 V N 9.203 128.217 119.914 -1.501 0.000 2.409 69 V HA 0.472 4.593 4.120 0.002 0.000 0.290 69 V C -2.540 172.588 176.094 -1.610 0.000 1.017 69 V CA -1.484 59.864 62.300 -1.586 0.000 0.841 69 V CB 1.708 32.427 31.823 -1.841 0.000 1.003 69 V HN 0.681 nan 8.190 nan 0.000 0.426 70 P HA 0.584 nan 4.420 nan 0.000 0.299 70 P C -1.723 175.204 177.300 -0.623 0.000 1.323 70 P CA -0.569 62.068 63.100 -0.772 0.000 0.896 70 P CB 1.906 33.321 31.700 -0.476 0.000 1.081 71 Y N -0.878 119.329 120.300 -0.156 0.000 2.659 71 Y HA 0.291 4.842 4.550 0.002 0.000 0.333 71 Y C 2.304 178.199 175.900 -0.008 0.000 1.064 71 Y CA -0.421 57.653 58.100 -0.043 0.000 1.141 71 Y CB 0.423 38.906 38.460 0.038 0.000 1.316 71 Y HN 0.183 nan 8.280 nan 0.000 0.509 72 T N -0.237 114.432 114.554 0.191 0.000 2.699 72 T HA -0.248 4.103 4.350 0.002 0.000 0.268 72 T C 0.278 175.039 174.700 0.102 0.000 1.036 72 T CA 1.687 63.844 62.100 0.096 0.000 1.147 72 T CB -0.180 68.723 68.868 0.058 0.000 0.862 72 T HN 0.490 nan 8.240 nan 0.000 0.446 73 Q N -0.630 119.253 119.800 0.138 0.000 2.263 73 Q HA 0.484 4.825 4.340 0.002 0.000 0.266 73 Q C -0.667 175.439 176.000 0.177 0.000 1.002 73 Q CA -0.137 55.740 55.803 0.124 0.000 0.790 73 Q CB 1.583 30.369 28.738 0.080 0.000 1.272 73 Q HN 0.433 nan 8.270 nan 0.000 0.435 74 G N 2.702 111.621 108.800 0.198 0.000 2.629 74 G HA2 0.002 3.963 3.960 0.002 0.000 0.686 74 G HA3 0.002 3.963 3.960 0.002 0.000 0.686 74 G C -1.574 173.517 174.900 0.319 0.000 1.232 74 G CA -0.312 44.952 45.100 0.274 0.000 0.803 74 G HN 0.797 nan 8.290 nan 0.000 0.638 75 K N -0.653 119.912 120.400 0.274 0.000 2.607 75 K HA 0.778 5.099 4.320 0.002 0.000 0.287 75 K C -0.673 175.950 176.600 0.038 0.000 0.996 75 K CA -0.994 55.320 56.287 0.045 0.000 0.876 75 K CB 1.728 34.209 32.500 -0.033 0.000 1.496 75 K HN 1.700 nan 8.250 nan 0.000 0.415 76 W N 0.156 121.351 121.300 -0.176 0.000 3.025 76 W HA 0.648 5.309 4.660 0.001 0.000 0.343 76 W C -1.735 174.766 176.519 -0.030 0.000 1.246 76 W CA -0.635 56.621 57.345 -0.149 0.000 1.178 76 W CB 1.265 30.474 29.460 -0.419 0.000 1.463 76 W HN 0.799 nan 8.180 nan 0.000 0.578 77 E N 0.323 120.848 120.200 0.540 0.000 2.293 77 E HA 0.647 4.999 4.350 0.002 0.000 0.270 77 E C -0.393 176.497 176.600 0.482 0.000 0.879 77 E CA -0.441 56.229 56.400 0.450 0.000 0.756 77 E CB 2.578 32.448 29.700 0.283 0.000 1.208 77 E HN 0.795 nan 8.360 nan 0.000 0.428 78 G N 2.027 111.088 108.800 0.435 0.000 2.682 78 G HA2 0.410 4.371 3.960 0.002 0.000 0.303 78 G HA3 0.410 4.371 3.960 0.002 0.000 0.303 78 G C -1.366 173.659 174.900 0.207 0.000 1.341 78 G CA -0.688 44.573 45.100 0.268 0.000 0.784 78 G HN 0.457 nan 8.290 nan 0.000 0.497 79 E N 0.076 120.365 120.200 0.149 0.000 2.199 79 E HA 0.434 4.785 4.350 0.002 0.000 0.265 79 E C -0.455 176.240 176.600 0.160 0.000 0.882 79 E CA -0.526 55.959 56.400 0.141 0.000 0.759 79 E CB 2.538 32.306 29.700 0.113 0.000 1.148 79 E HN 0.272 nan 8.360 nan 0.000 0.412 80 L N 2.309 123.625 121.223 0.156 0.000 2.426 80 L HA 0.563 4.904 4.340 0.002 0.000 0.271 80 L C 0.747 177.714 176.870 0.162 0.000 1.169 80 L CA 0.106 55.038 54.840 0.154 0.000 0.836 80 L CB 0.597 42.731 42.059 0.125 0.000 1.112 80 L HN 0.713 nan 8.230 nan 0.000 0.465 81 G N 0.674 109.578 108.800 0.174 0.000 2.548 81 G HA2 0.577 4.538 3.960 0.002 0.000 0.301 81 G HA3 0.577 4.538 3.960 0.002 0.000 0.301 81 G C -1.236 173.744 174.900 0.134 0.000 1.349 81 G CA -0.029 45.155 45.100 0.140 0.000 0.792 81 G HN 0.612 nan 8.290 nan 0.000 0.481 82 T N -2.109 112.485 114.554 0.066 0.000 2.883 82 T HA 0.784 5.135 4.350 0.002 0.000 0.296 82 T C -1.595 173.192 174.700 0.145 0.000 1.117 82 T CA -0.572 61.593 62.100 0.108 0.000 1.006 82 T CB 2.939 71.838 68.868 0.051 0.000 1.191 82 T HN 0.754 nan 8.240 nan 0.000 0.508 83 D N -0.235 120.269 120.400 0.173 0.000 2.755 83 D HA 0.283 4.924 4.640 0.002 0.000 0.277 83 D C -1.009 175.381 176.300 0.150 0.000 1.261 83 D CA -0.623 53.493 54.000 0.193 0.000 0.759 83 D CB 1.602 42.587 40.800 0.308 0.000 1.279 83 D HN 0.719 nan 8.370 nan 0.000 0.420 84 L N 0.984 122.282 121.223 0.126 0.000 2.380 84 L HA 0.485 4.826 4.340 0.002 0.000 0.273 84 L C -0.040 176.898 176.870 0.115 0.000 1.138 84 L CA -0.493 54.405 54.840 0.097 0.000 0.832 84 L CB 0.980 43.081 42.059 0.070 0.000 1.124 84 L HN 0.104 nan 8.230 nan 0.000 0.454 85 V N 1.969 121.959 119.914 0.127 0.000 2.735 85 V HA 0.589 4.710 4.120 0.002 0.000 0.310 85 V C -0.248 175.911 176.094 0.109 0.000 1.061 85 V CA -0.458 61.933 62.300 0.152 0.000 0.913 85 V CB 2.113 34.109 31.823 0.290 0.000 1.005 85 V HN 0.848 nan 8.190 nan 0.000 0.428 86 S N 2.980 118.720 115.700 0.067 0.000 2.618 86 S HA 0.757 5.228 4.470 0.002 0.000 0.277 86 S C -0.979 173.623 174.600 0.004 0.000 1.138 86 S CA -0.565 57.656 58.200 0.036 0.000 0.844 86 S CB 1.976 65.183 63.200 0.011 0.000 1.127 86 S HN 0.566 nan 8.310 nan 0.000 0.474 87 I N 2.470 123.036 120.570 -0.008 0.000 2.493 87 I HA 0.268 4.439 4.170 0.002 0.000 0.279 87 I C -2.132 173.944 176.117 -0.067 0.000 1.045 87 I CA -2.100 59.181 61.300 -0.032 0.000 1.106 87 I CB 1.982 39.975 38.000 -0.011 0.000 1.216 87 I HN 0.375 nan 8.210 nan 0.000 0.459 88 P HA -0.198 nan 4.420 nan 0.000 0.217 88 P C 0.433 177.483 177.300 -0.416 0.000 1.162 88 P CA 1.627 64.540 63.100 -0.310 0.000 0.901 88 P CB 0.053 31.502 31.700 -0.418 0.000 0.793 89 H N -0.950 118.135 119.070 0.026 0.000 2.498 89 H HA 0.555 5.113 4.556 0.002 0.000 0.239 89 H C 0.935 176.281 175.328 0.031 0.000 1.586 89 H CA 0.049 56.114 56.048 0.027 0.000 1.164 89 H CB -0.336 29.441 29.762 0.025 0.000 1.597 89 H HN 0.127 nan 8.280 nan 0.000 0.516 90 G N 0.893 109.731 108.800 0.064 0.000 2.911 90 G HA2 0.317 4.278 3.960 0.002 0.000 0.299 90 G HA3 0.317 4.278 3.960 0.002 0.000 0.299 90 G C -2.801 172.131 174.900 0.054 0.000 1.283 90 G CA -1.342 43.799 45.100 0.069 0.000 0.805 90 G HN -0.046 nan 8.290 nan 0.000 0.548 91 P HA 0.095 nan 4.420 nan 0.000 0.270 91 P C -0.805 176.507 177.300 0.020 0.000 1.223 91 P CA -0.221 62.903 63.100 0.041 0.000 0.785 91 P CB 0.714 32.435 31.700 0.035 0.000 0.923 92 N N 0.813 119.522 118.700 0.015 0.000 3.083 92 N HA 0.257 4.998 4.740 0.002 0.000 0.260 92 N C -0.175 175.330 175.510 -0.009 0.000 1.163 92 N CA -0.082 52.969 53.050 0.003 0.000 1.060 92 N CB 0.350 38.841 38.487 0.007 0.000 1.345 92 N HN 0.273 nan 8.380 nan 0.000 0.515 93 V N -1.721 118.184 119.914 -0.016 0.000 3.159 93 V HA 0.692 4.813 4.120 0.002 0.000 0.308 93 V C -0.274 175.804 176.094 -0.027 0.000 1.190 93 V CA -0.613 61.667 62.300 -0.035 0.000 1.037 93 V CB 2.240 34.026 31.823 -0.061 0.000 1.060 93 V HN 0.107 nan 8.190 nan 0.000 0.437 94 T N 2.082 116.615 114.554 -0.035 0.000 2.886 94 T HA 0.792 5.144 4.350 0.002 0.000 0.292 94 T C -0.573 174.103 174.700 -0.041 0.000 1.012 94 T CA -0.172 61.918 62.100 -0.017 0.000 0.982 94 T CB 1.468 70.333 68.868 -0.006 0.000 1.018 94 T HN 1.746 nan 8.240 nan 0.000 0.451 95 V N 1.272 121.164 119.914 -0.037 0.000 3.130 95 V HA 0.768 4.889 4.120 0.002 0.000 0.310 95 V C -0.729 175.348 176.094 -0.028 0.000 1.158 95 V CA -1.516 60.736 62.300 -0.080 0.000 1.029 95 V CB 2.135 33.840 31.823 -0.197 0.000 1.057 95 V HN 0.839 nan 8.190 nan 0.000 0.436 96 R N 1.844 122.323 120.500 -0.034 0.000 2.207 96 R HA 0.818 5.159 4.340 0.002 0.000 0.334 96 R C -0.329 175.978 176.300 0.012 0.000 1.013 96 R CA 0.305 56.414 56.100 0.016 0.000 0.858 96 R CB 0.988 31.294 30.300 0.010 0.000 1.094 96 R HN 1.294 nan 8.270 nan 0.000 0.457 97 A N 3.965 126.841 122.820 0.095 0.000 2.430 97 A HA 0.454 4.775 4.320 0.002 0.000 0.300 97 A C -0.977 176.738 177.584 0.219 0.000 1.124 97 A CA -1.060 51.057 52.037 0.135 0.000 0.766 97 A CB 1.265 20.404 19.000 0.232 0.000 1.328 97 A HN 0.768 nan 8.150 nan 0.000 0.424 98 N N 0.321 119.155 118.700 0.223 0.000 2.518 98 N HA 0.419 5.160 4.740 0.002 0.000 0.266 98 N C -0.887 174.801 175.510 0.298 0.000 1.196 98 N CA 0.615 53.796 53.050 0.219 0.000 0.947 98 N CB 0.597 39.193 38.487 0.182 0.000 1.098 98 N HN 0.508 nan 8.380 nan 0.000 0.450 99 I N 0.724 121.411 120.570 0.194 0.000 2.571 99 I HA 0.316 4.487 4.170 0.002 0.000 0.289 99 I C -0.484 175.670 176.117 0.062 0.000 1.115 99 I CA -1.009 60.323 61.300 0.055 0.000 1.045 99 I CB 1.987 39.975 38.000 -0.021 0.000 1.238 99 I HN 0.352 nan 8.210 nan 0.000 0.424 100 A N 4.742 127.547 122.820 -0.026 0.000 2.260 100 A HA 0.796 5.118 4.320 0.002 0.000 0.308 100 A C 0.125 177.653 177.584 -0.094 0.000 1.254 100 A CA -0.439 51.609 52.037 0.018 0.000 0.874 100 A CB 0.766 19.825 19.000 0.099 0.000 1.153 100 A HN 0.813 nan 8.150 nan 0.000 0.527 101 A N 3.952 126.790 122.820 0.030 0.000 2.316 101 A HA 0.551 4.873 4.320 0.002 0.000 0.311 101 A C 0.072 177.632 177.584 -0.040 0.000 1.339 101 A CA -0.376 51.684 52.037 0.037 0.000 0.960 101 A CB -0.433 18.614 19.000 0.078 0.000 1.152 101 A HN 0.772 nan 8.150 nan 0.000 0.547 102 I N 3.231 123.709 120.570 -0.153 0.000 2.587 102 I HA 0.024 4.196 4.170 0.002 0.000 0.284 102 I C 1.593 177.716 176.117 0.009 0.000 1.134 102 I CA 0.513 61.728 61.300 -0.143 0.000 1.410 102 I CB 0.937 38.769 38.000 -0.280 0.000 1.392 102 I HN 0.829 nan 8.210 nan 0.000 0.545 103 T N 1.061 115.657 114.554 0.070 0.000 2.990 103 T HA 0.306 4.658 4.350 0.002 0.000 0.250 103 T C 0.410 175.165 174.700 0.092 0.000 1.041 103 T CA -0.117 62.017 62.100 0.056 0.000 1.010 103 T CB 0.263 69.162 68.868 0.051 0.000 1.003 103 T HN 0.591 nan 8.240 nan 0.000 0.499 104 E N 0.783 121.079 120.200 0.160 0.000 2.335 104 E HA 0.570 4.921 4.350 0.002 0.000 0.280 104 E C -1.485 175.273 176.600 0.262 0.000 0.918 104 E CA -0.714 55.796 56.400 0.183 0.000 0.765 104 E CB 2.405 32.192 29.700 0.145 0.000 1.218 104 E HN 0.375 nan 8.360 nan 0.000 0.425 105 S N 1.266 117.138 115.700 0.286 0.000 2.570 105 S HA 0.678 5.149 4.470 0.002 0.000 0.270 105 S C -1.630 173.147 174.600 0.295 0.000 1.149 105 S CA -1.015 57.375 58.200 0.316 0.000 0.837 105 S CB 2.147 65.559 63.200 0.354 0.000 1.124 105 S HN 0.458 nan 8.310 nan 0.000 0.465 106 D N 0.231 120.797 120.400 0.278 0.000 2.686 106 D HA 0.434 5.075 4.640 0.002 0.000 0.249 106 D C -0.648 175.807 176.300 0.258 0.000 1.260 106 D CA -0.457 53.688 54.000 0.242 0.000 0.910 106 D CB 0.878 41.790 40.800 0.187 0.000 1.323 106 D HN 0.717 nan 8.370 nan 0.000 0.561 107 K N 2.070 122.623 120.400 0.254 0.000 3.088 107 K HA -0.264 4.057 4.320 0.002 0.000 0.273 107 K C 0.193 176.937 176.600 0.240 0.000 1.111 107 K CA 0.681 57.104 56.287 0.227 0.000 0.803 107 K CB -1.282 31.323 32.500 0.175 0.000 1.226 107 K HN 0.461 nan 8.250 nan 0.000 0.485 108 F N 0.333 120.321 119.950 0.064 0.000 2.208 108 F HA 0.231 4.759 4.527 0.002 0.000 0.282 108 F C 0.775 176.491 175.800 -0.139 0.000 1.071 108 F CA 0.223 58.187 58.000 -0.060 0.000 1.228 108 F CB 0.198 39.094 39.000 -0.173 0.000 1.088 108 F HN -0.066 nan 8.300 nan 0.000 0.512 109 F N 1.761 121.691 119.950 -0.033 0.000 2.506 109 F HA 0.264 4.792 4.527 0.001 0.000 0.351 109 F C 0.038 175.688 175.800 -0.251 0.000 1.136 109 F CA -0.074 57.685 58.000 -0.401 0.000 1.298 109 F CB 0.193 38.932 39.000 -0.436 0.000 1.145 109 F HN -0.243 nan 8.300 nan 0.000 0.593 110 I N 1.978 122.306 120.570 -0.403 0.000 2.433 110 I HA 0.169 4.340 4.170 0.002 0.000 0.292 110 I C -0.056 175.672 176.117 -0.647 0.000 1.001 110 I CA -0.723 60.327 61.300 -0.417 0.000 1.119 110 I CB 1.534 39.289 38.000 -0.407 0.000 1.289 110 I HN 0.572 nan 8.210 nan 0.000 0.438 111 N N 4.458 122.484 118.700 -1.123 0.000 2.440 111 N HA 0.060 4.801 4.740 0.002 0.000 0.265 111 N C 0.943 176.110 175.510 -0.571 0.000 1.239 111 N CA 0.797 53.079 53.050 -1.280 0.000 0.909 111 N CB 0.419 38.028 38.487 -1.463 0.000 1.066 111 N HN 1.015 nan 8.380 nan 0.000 0.474 112 G N 2.206 110.768 108.800 -0.396 0.000 2.221 112 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 112 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 112 G C 0.717 175.496 174.900 -0.201 0.000 1.041 112 G CA 0.601 45.572 45.100 -0.215 0.000 0.807 112 G HN 0.748 nan 8.290 nan 0.000 0.502 113 S N -1.033 114.469 115.700 -0.330 0.000 2.486 113 S HA 0.151 4.623 4.470 0.002 0.000 0.220 113 S C 1.270 175.731 174.600 -0.233 0.000 1.011 113 S CA 1.077 59.107 58.200 -0.284 0.000 0.921 113 S CB 0.031 62.867 63.200 -0.606 0.000 0.785 113 S HN 1.506 nan 8.310 nan 0.000 0.517 114 N N 0.662 119.172 118.700 -0.316 0.000 2.909 114 N HA -0.116 4.625 4.740 0.002 0.000 0.242 114 N C -0.391 174.831 175.510 -0.479 0.000 0.975 114 N CA 1.386 54.272 53.050 -0.273 0.000 0.921 114 N CB -1.810 36.592 38.487 -0.142 0.000 1.112 114 N HN 0.869 nan 8.380 nan 0.000 0.581 115 W N -0.335 120.691 121.300 -0.457 0.000 2.578 115 W HA 0.682 5.343 4.660 0.003 0.000 0.346 115 W C 0.090 176.534 176.519 -0.125 0.000 1.075 115 W CA -0.599 56.517 57.345 -0.382 0.000 1.233 115 W CB 0.514 29.805 29.460 -0.280 0.000 1.358 115 W HN 0.002 nan 8.180 nan 0.000 0.574 116 E N 1.265 121.646 120.200 0.302 0.000 2.676 116 E HA 0.352 4.703 4.350 0.002 0.000 0.222 116 E C 0.498 177.377 176.600 0.464 0.000 0.968 116 E CA -0.087 56.473 56.400 0.267 0.000 1.090 116 E CB 1.439 31.176 29.700 0.062 0.000 1.066 116 E HN 0.628 nan 8.360 nan 0.000 0.496 117 G N 0.308 109.406 108.800 0.497 0.000 2.645 117 G HA2 0.650 4.611 3.960 0.002 0.000 0.292 117 G HA3 0.650 4.611 3.960 0.002 0.000 0.292 117 G C -1.809 173.207 174.900 0.193 0.000 1.415 117 G CA -0.700 44.584 45.100 0.306 0.000 0.785 117 G HN 0.070 nan 8.290 nan 0.000 0.483 118 I N -0.484 120.163 120.570 0.128 0.000 2.619 118 I HA 0.661 4.833 4.170 0.002 0.000 0.292 118 I C -1.661 174.573 176.117 0.195 0.000 1.100 118 I CA -1.208 60.125 61.300 0.055 0.000 1.043 118 I CB 2.171 40.268 38.000 0.161 0.000 1.239 118 I HN 0.457 nan 8.210 nan 0.000 0.420 119 L N 7.701 128.967 121.223 0.072 0.000 2.297 119 L HA 0.622 4.963 4.340 0.002 0.000 0.277 119 L C 0.079 176.955 176.870 0.010 0.000 1.040 119 L CA -0.034 54.826 54.840 0.034 0.000 0.867 119 L CB 0.894 42.819 42.059 -0.223 0.000 1.244 119 L HN 0.654 nan 8.230 nan 0.000 0.433 120 G N 5.180 114.057 108.800 0.128 0.000 2.396 120 G HA2 0.318 4.279 3.960 0.002 0.000 0.292 120 G HA3 0.318 4.279 3.960 0.002 0.000 0.292 120 G C 0.522 175.453 174.900 0.052 0.000 1.106 120 G CA -0.365 44.802 45.100 0.112 0.000 1.055 120 G HN 0.734 nan 8.290 nan 0.000 0.424 121 L N 1.920 123.129 121.223 -0.025 0.000 2.592 121 L HA 0.238 4.579 4.340 0.002 0.000 0.227 121 L C 1.864 178.762 176.870 0.047 0.000 1.127 121 L CA -0.126 54.665 54.840 -0.081 0.000 0.884 121 L CB -0.144 41.660 42.059 -0.425 0.000 1.065 121 L HN 0.579 nan 8.230 nan 0.000 0.457 122 A N -1.079 121.746 122.820 0.008 0.000 2.301 122 A HA 0.461 4.782 4.320 0.002 0.000 0.287 122 A C -0.701 176.686 177.584 -0.328 0.000 1.274 122 A CA -0.301 51.562 52.037 -0.289 0.000 0.865 122 A CB 0.064 18.947 19.000 -0.194 0.000 1.324 122 A HN 0.094 nan 8.150 nan 0.000 0.508 123 Y N -1.257 118.944 120.300 -0.164 0.000 2.300 123 Y HA 0.396 4.948 4.550 0.002 0.000 0.328 123 Y C 1.689 177.579 175.900 -0.018 0.000 1.270 123 Y CA 0.208 58.276 58.100 -0.054 0.000 1.352 123 Y CB 0.660 39.090 38.460 -0.049 0.000 1.286 123 Y HN 0.686 nan 8.280 nan 0.000 0.536 124 A N 1.168 124.108 122.820 0.200 0.000 1.958 124 A HA -0.321 4.000 4.320 0.002 0.000 0.221 124 A C 2.050 179.686 177.584 0.086 0.000 1.178 124 A CA 2.146 54.254 52.037 0.117 0.000 0.642 124 A CB -0.905 18.159 19.000 0.107 0.000 0.816 124 A HN 0.978 nan 8.150 nan 0.000 0.453 125 E N 0.333 120.596 120.200 0.104 0.000 2.147 125 E HA -0.220 4.131 4.350 0.002 0.000 0.199 125 E C 1.588 178.226 176.600 0.065 0.000 1.005 125 E CA 1.880 58.329 56.400 0.081 0.000 0.810 125 E CB -0.379 29.384 29.700 0.104 0.000 0.736 125 E HN 0.832 nan 8.360 nan 0.000 0.460 126 I N -2.365 118.217 120.570 0.019 0.000 3.883 126 I HA 0.392 4.563 4.170 0.002 0.000 0.326 126 I C 0.668 176.740 176.117 -0.074 0.000 1.283 126 I CA -0.411 60.843 61.300 -0.076 0.000 1.161 126 I CB 0.107 37.906 38.000 -0.335 0.000 1.012 126 I HN -0.007 nan 8.210 nan 0.000 0.421 127 A N 2.115 124.923 122.820 -0.019 0.000 2.445 127 A HA 0.507 4.828 4.320 0.002 0.000 0.242 127 A C 0.116 177.686 177.584 -0.024 0.000 1.075 127 A CA -0.192 51.842 52.037 -0.005 0.000 0.777 127 A CB 0.340 19.366 19.000 0.043 0.000 1.013 127 A HN 0.329 nan 8.150 nan 0.000 0.493 128 R N 1.553 122.027 120.500 -0.043 0.000 2.532 128 R HA 0.385 4.726 4.340 0.002 0.000 0.295 128 R C -2.267 174.034 176.300 0.002 0.000 0.968 128 R CA -2.344 53.721 56.100 -0.060 0.000 0.916 128 R CB 0.694 30.892 30.300 -0.170 0.000 1.124 128 R HN 0.414 nan 8.270 nan 0.000 0.463 129 P HA -0.078 nan 4.420 nan 0.000 0.221 129 P C -0.718 176.586 177.300 0.007 0.000 1.150 129 P CA 1.101 64.206 63.100 0.009 0.000 0.800 129 P CB 0.370 32.086 31.700 0.028 0.000 0.787 130 D N -3.965 116.445 120.400 0.016 0.000 2.713 130 D HA 0.079 4.720 4.640 0.002 0.000 0.306 130 D C -0.439 175.877 176.300 0.027 0.000 1.299 130 D CA -0.710 53.300 54.000 0.017 0.000 0.823 130 D CB -0.384 40.427 40.800 0.018 0.000 1.353 130 D HN -0.258 nan 8.370 nan 0.000 0.447 131 D N -0.754 119.663 120.400 0.028 0.000 2.403 131 D HA -0.130 4.511 4.640 0.002 0.000 0.227 131 D C 1.256 177.581 176.300 0.040 0.000 0.995 131 D CA 1.006 55.029 54.000 0.037 0.000 0.928 131 D CB -0.418 40.402 40.800 0.034 0.000 0.887 131 D HN 0.300 nan 8.370 nan 0.000 0.529 132 S N -0.828 114.894 115.700 0.036 0.000 2.527 132 S HA 0.009 4.480 4.470 0.002 0.000 0.222 132 S C 0.789 175.416 174.600 0.045 0.000 0.985 132 S CA -0.589 57.632 58.200 0.036 0.000 0.921 132 S CB -0.379 62.839 63.200 0.029 0.000 0.772 132 S HN 0.220 nan 8.310 nan 0.000 0.529 133 L N 3.321 124.577 121.223 0.055 0.000 2.356 133 L HA 0.373 4.714 4.340 0.002 0.000 0.282 133 L C 0.201 177.120 176.870 0.082 0.000 1.132 133 L CA -0.234 54.649 54.840 0.071 0.000 0.923 133 L CB 0.085 42.194 42.059 0.083 0.000 1.278 133 L HN 0.268 nan 8.230 nan 0.000 0.436 134 E N 6.077 126.320 120.200 0.072 0.000 2.585 134 E HA 0.013 4.364 4.350 0.002 0.000 0.252 134 E C -2.105 174.553 176.600 0.097 0.000 0.981 134 E CA -1.237 55.206 56.400 0.071 0.000 0.943 134 E CB 0.534 30.259 29.700 0.042 0.000 0.923 134 E HN 0.419 nan 8.360 nan 0.000 0.486 135 P HA -0.046 nan 4.420 nan 0.000 0.272 135 P C -0.039 177.343 177.300 0.137 0.000 1.230 135 P CA -0.143 63.047 63.100 0.151 0.000 0.788 135 P CB 0.380 32.162 31.700 0.137 0.000 0.949 136 F N 1.602 121.577 119.950 0.042 0.000 2.091 136 F HA -0.230 4.298 4.527 0.002 0.000 0.299 136 F C 1.945 177.703 175.800 -0.070 0.000 1.103 136 F CA 1.537 59.500 58.000 -0.062 0.000 1.228 136 F CB -0.618 38.231 39.000 -0.252 0.000 0.984 136 F HN 0.200 nan 8.300 nan 0.000 0.477 137 F N 1.231 121.159 119.950 -0.037 0.000 2.216 137 F HA -0.195 4.333 4.527 0.002 0.000 0.300 137 F C 2.299 178.019 175.800 -0.134 0.000 1.085 137 F CA 1.882 59.819 58.000 -0.105 0.000 1.326 137 F CB -0.536 38.471 39.000 0.012 0.000 1.027 137 F HN 0.034 nan 8.300 nan 0.000 0.497 138 D N -0.883 119.529 120.400 0.020 0.000 2.117 138 D HA -0.133 4.508 4.640 0.002 0.000 0.198 138 D C 2.368 178.579 176.300 -0.148 0.000 0.982 138 D CA 1.476 55.476 54.000 -0.001 0.000 0.828 138 D CB -0.136 40.703 40.800 0.065 0.000 0.967 138 D HN 0.237 nan 8.370 nan 0.000 0.464 139 S N 1.119 116.676 115.700 -0.239 0.000 2.356 139 S HA -0.148 4.323 4.470 0.002 0.000 0.223 139 S C 1.963 176.328 174.600 -0.393 0.000 1.032 139 S CA 0.426 58.455 58.200 -0.285 0.000 1.005 139 S CB -0.311 62.702 63.200 -0.312 0.000 0.867 139 S HN 0.158 nan 8.310 nan 0.000 0.449 140 L N 2.007 122.843 121.223 -0.644 0.000 2.012 140 L HA -0.076 4.266 4.340 0.002 0.000 0.210 140 L C 2.189 178.796 176.870 -0.438 0.000 1.073 140 L CA 1.722 56.175 54.840 -0.645 0.000 0.748 140 L CB -0.745 40.760 42.059 -0.923 0.000 0.891 140 L HN 0.145 nan 8.230 nan 0.000 0.431 141 V N -0.463 119.198 119.914 -0.422 0.000 2.358 141 V HA -0.247 3.874 4.120 0.002 0.000 0.246 141 V C 2.592 178.612 176.094 -0.124 0.000 1.047 141 V CA 1.935 64.100 62.300 -0.225 0.000 1.035 141 V CB -0.601 31.150 31.823 -0.119 0.000 0.658 141 V HN 0.451 nan 8.190 nan 0.000 0.452 142 K N -0.312 120.015 120.400 -0.122 0.000 2.097 142 K HA -0.163 4.158 4.320 0.002 0.000 0.205 142 K C 2.067 178.612 176.600 -0.092 0.000 1.050 142 K CA 1.351 57.593 56.287 -0.075 0.000 0.938 142 K CB -0.108 32.354 32.500 -0.063 0.000 0.718 142 K HN 0.523 nan 8.250 nan 0.000 0.442 143 Q N -0.025 119.690 119.800 -0.142 0.000 2.392 143 Q HA -0.001 4.340 4.340 0.002 0.000 0.203 143 Q C 0.532 176.424 176.000 -0.181 0.000 0.917 143 Q CA 0.552 56.268 55.803 -0.146 0.000 0.939 143 Q CB 0.810 29.455 28.738 -0.155 0.000 1.063 143 Q HN 0.326 nan 8.270 nan 0.000 0.516 144 T N -4.482 109.958 114.554 -0.191 0.000 2.626 144 T HA 0.261 4.612 4.350 0.002 0.000 0.279 144 T C -0.097 174.498 174.700 -0.175 0.000 0.983 144 T CA -0.757 61.197 62.100 -0.244 0.000 1.059 144 T CB 0.731 69.488 68.868 -0.185 0.000 1.396 144 T HN 0.117 nan 8.240 nan 0.000 0.519 145 H N -1.008 118.038 119.070 -0.041 0.000 2.505 145 H HA 0.497 5.054 4.556 0.002 0.000 0.286 145 H C -0.066 175.255 175.328 -0.012 0.000 1.072 145 H CA -0.574 55.462 56.048 -0.021 0.000 1.141 145 H CB 0.457 30.214 29.762 -0.009 0.000 1.550 145 H HN 0.200 nan 8.280 nan 0.000 0.547 146 V N 3.306 123.253 119.914 0.056 0.000 2.529 146 V HA 0.029 4.151 4.120 0.002 0.000 0.292 146 V C -1.794 174.342 176.094 0.071 0.000 1.028 146 V CA -1.491 60.835 62.300 0.043 0.000 1.074 146 V CB 0.576 32.377 31.823 -0.035 0.000 0.958 146 V HN 0.190 nan 8.190 nan 0.000 0.481 147 P HA 0.011 nan 4.420 nan 0.000 0.267 147 P C -0.007 177.419 177.300 0.210 0.000 1.200 147 P CA -0.122 63.059 63.100 0.135 0.000 0.772 147 P CB 0.282 32.059 31.700 0.129 0.000 0.855 148 N N 2.902 121.733 118.700 0.219 0.000 3.103 148 N HA 0.176 4.917 4.740 0.002 0.000 0.305 148 N C -0.949 174.773 175.510 0.354 0.000 1.232 148 N CA 0.305 53.567 53.050 0.354 0.000 1.190 148 N CB -1.185 37.459 38.487 0.262 0.000 1.461 148 N HN 0.331 nan 8.380 nan 0.000 0.538 149 L N 1.591 123.064 121.223 0.417 0.000 2.643 149 L HA 0.565 4.906 4.340 0.002 0.000 0.256 149 L C -1.836 175.203 176.870 0.282 0.000 0.931 149 L CA -0.921 54.043 54.840 0.206 0.000 0.895 149 L CB 1.023 43.151 42.059 0.114 0.000 1.430 149 L HN 0.135 nan 8.230 nan 0.000 0.419 150 F N 1.443 121.368 119.950 -0.043 0.000 2.626 150 F HA 0.921 5.449 4.527 0.002 0.000 0.311 150 F C -1.018 174.766 175.800 -0.028 0.000 1.088 150 F CA -0.468 57.512 58.000 -0.034 0.000 0.949 150 F CB 1.822 40.711 39.000 -0.187 0.000 1.322 150 F HN 0.483 nan 8.300 nan 0.000 0.461 151 S N 1.937 117.735 115.700 0.162 0.000 2.549 151 S HA 0.860 5.332 4.470 0.002 0.000 0.280 151 S C -1.572 173.159 174.600 0.219 0.000 1.109 151 S CA -0.825 57.364 58.200 -0.019 0.000 0.905 151 S CB 1.870 64.935 63.200 -0.224 0.000 1.081 151 S HN 0.868 nan 8.310 nan 0.000 0.477 152 L N 1.822 123.140 121.223 0.159 0.000 2.381 152 L HA 0.567 4.908 4.340 0.002 0.000 0.274 152 L C -0.477 176.538 176.870 0.242 0.000 0.988 152 L CA -0.402 54.567 54.840 0.214 0.000 0.824 152 L CB 2.133 44.304 42.059 0.187 0.000 1.263 152 L HN 0.774 nan 8.230 nan 0.000 0.410 153 Q N 4.755 124.671 119.800 0.193 0.000 2.456 153 Q HA 0.475 4.816 4.340 0.002 0.000 0.252 153 Q C -1.592 174.351 176.000 -0.096 0.000 1.042 153 Q CA -0.536 55.333 55.803 0.109 0.000 0.766 153 Q CB 1.217 29.970 28.738 0.025 0.000 1.196 153 Q HN 0.618 nan 8.270 nan 0.000 0.504 154 L N 3.130 124.230 121.223 -0.206 0.000 2.276 154 L HA 0.453 4.794 4.340 0.002 0.000 0.286 154 L C -0.560 176.103 176.870 -0.345 0.000 1.061 154 L CA -0.789 53.707 54.840 -0.574 0.000 0.807 154 L CB 1.235 42.816 42.059 -0.797 0.000 1.177 154 L HN 0.638 nan 8.230 nan 0.000 0.429 155 c N 3.263 121.706 118.600 -0.263 0.000 2.239 155 c HA 0.515 5.086 4.570 0.002 0.000 0.323 155 c C 1.033 175.157 174.090 0.057 0.000 1.205 155 c CA -0.928 55.364 56.329 -0.062 0.000 1.584 155 c CB 0.129 42.615 42.510 -0.040 0.000 2.201 155 c HN 0.925 nan 8.230 nan 0.000 0.475 156 G N 1.794 110.615 108.800 0.034 0.000 2.415 156 G HA2 0.465 4.426 3.960 0.002 0.000 0.269 156 G HA3 0.465 4.426 3.960 0.002 0.000 0.269 156 G C 0.769 175.605 174.900 -0.107 0.000 1.209 156 G CA 0.236 45.354 45.100 0.031 0.000 0.835 156 G HN 0.944 nan 8.290 nan 0.000 0.534 157 A N 0.894 123.568 122.820 -0.245 0.000 1.970 157 A HA 0.414 4.735 4.320 0.002 0.000 0.216 157 A C 2.160 179.395 177.584 -0.581 0.000 1.170 157 A CA 1.697 53.393 52.037 -0.568 0.000 0.645 157 A CB -0.497 17.900 19.000 -1.005 0.000 0.816 157 A HN 2.297 nan 8.150 nan 0.000 0.447 158 G N -2.410 106.210 108.800 -0.300 0.000 2.175 158 G HA2 -0.191 3.770 3.960 0.002 0.000 0.244 158 G HA3 -0.191 3.770 3.960 0.002 0.000 0.244 158 G C 0.110 175.127 174.900 0.194 0.000 0.982 158 G CA 0.405 45.495 45.100 -0.016 0.000 0.641 158 G HN 1.463 nan 8.290 nan 0.000 0.527 159 F N -1.440 118.554 119.950 0.074 0.000 2.668 159 F HA 0.817 5.345 4.527 0.002 0.000 0.309 159 F C -2.636 173.169 175.800 0.008 0.000 1.117 159 F CA -2.606 55.416 58.000 0.037 0.000 0.951 159 F CB 0.592 39.609 39.000 0.029 0.000 1.323 159 F HN 0.004 nan 8.300 nan 0.000 0.451 160 P HA 0.400 nan 4.420 nan 0.000 0.272 160 P C -1.279 176.087 177.300 0.110 0.000 1.223 160 P CA -0.157 62.981 63.100 0.063 0.000 0.784 160 P CB 1.716 33.438 31.700 0.035 0.000 0.923 161 L N 1.994 123.236 121.223 0.033 0.000 2.410 161 L HA 0.398 4.739 4.340 0.002 0.000 0.270 161 L C 1.063 177.948 176.870 0.024 0.000 0.983 161 L CA -0.887 53.981 54.840 0.046 0.000 0.822 161 L CB 1.739 43.798 42.059 0.000 0.000 1.285 161 L HN 0.457 nan 8.230 nan 0.000 0.409 162 N N 1.602 120.321 118.700 0.033 0.000 2.327 162 N HA 0.021 4.762 4.740 0.002 0.000 0.257 162 N C 0.421 175.938 175.510 0.012 0.000 1.281 162 N CA -0.694 52.365 53.050 0.015 0.000 0.942 162 N CB 1.089 39.585 38.487 0.016 0.000 1.199 162 N HN 0.724 nan 8.380 nan 0.000 0.532 163 Q N 0.063 119.867 119.800 0.006 0.000 2.170 163 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 163 Q C 1.620 177.633 176.000 0.021 0.000 0.976 163 Q CA 1.551 57.361 55.803 0.012 0.000 0.858 163 Q CB 0.037 28.779 28.738 0.007 0.000 0.907 163 Q HN 0.709 nan 8.270 nan 0.000 0.433 164 S N 0.547 116.256 115.700 0.016 0.000 2.368 164 S HA -0.161 4.310 4.470 0.002 0.000 0.224 164 S C 1.551 176.166 174.600 0.025 0.000 1.029 164 S CA 1.423 59.633 58.200 0.017 0.000 0.988 164 S CB -0.156 63.051 63.200 0.012 0.000 0.838 164 S HN 0.445 nan 8.310 nan 0.000 0.462 165 E N 0.711 120.929 120.200 0.030 0.000 2.047 165 E HA -0.079 4.272 4.350 0.002 0.000 0.191 165 E C 2.133 178.751 176.600 0.031 0.000 0.987 165 E CA 1.080 57.504 56.400 0.039 0.000 0.799 165 E CB -0.226 29.510 29.700 0.060 0.000 0.752 165 E HN 0.245 nan 8.360 nan 0.000 0.449 166 V N 1.471 121.400 119.914 0.025 0.000 2.332 166 V HA -0.269 3.852 4.120 0.002 0.000 0.248 166 V C 2.254 178.373 176.094 0.042 0.000 1.055 166 V CA 1.533 63.844 62.300 0.019 0.000 1.038 166 V CB -0.533 31.308 31.823 0.029 0.000 0.651 166 V HN 0.269 nan 8.190 nan 0.000 0.450 167 L N 0.135 121.395 121.223 0.062 0.000 2.141 167 L HA -0.052 4.289 4.340 0.002 0.000 0.209 167 L C 2.516 179.414 176.870 0.047 0.000 1.094 167 L CA 1.409 56.297 54.840 0.079 0.000 0.763 167 L CB -0.634 41.464 42.059 0.065 0.000 0.908 167 L HN 0.351 nan 8.230 nan 0.000 0.437 168 A N -1.237 121.601 122.820 0.030 0.000 2.132 168 A HA 0.122 4.444 4.320 0.002 0.000 0.213 168 A C 1.181 178.772 177.584 0.011 0.000 1.154 168 A CA 0.130 52.179 52.037 0.020 0.000 0.753 168 A CB -0.025 18.987 19.000 0.019 0.000 0.826 168 A HN 0.303 nan 8.150 nan 0.000 0.469 169 S N -0.592 115.113 115.700 0.008 0.000 2.617 169 S HA 0.489 4.960 4.470 0.002 0.000 0.283 169 S C -0.180 174.407 174.600 -0.022 0.000 1.189 169 S CA -0.564 57.635 58.200 -0.001 0.000 1.036 169 S CB 1.835 65.038 63.200 0.004 0.000 1.014 169 S HN 0.075 nan 8.310 nan 0.000 0.522 170 V N 2.104 122.004 119.914 -0.023 0.000 2.488 170 V HA 0.367 4.488 4.120 0.002 0.000 0.277 170 V C 1.282 177.366 176.094 -0.016 0.000 1.046 170 V CA 0.229 62.509 62.300 -0.034 0.000 0.986 170 V CB 1.024 32.826 31.823 -0.035 0.000 0.989 170 V HN 1.160 nan 8.190 nan 0.000 0.475 171 G N 2.710 111.507 108.800 -0.005 0.000 3.020 171 G HA2 0.579 4.540 3.960 0.002 0.000 0.217 171 G HA3 0.579 4.540 3.960 0.002 0.000 0.217 171 G C 0.492 175.447 174.900 0.091 0.000 1.144 171 G CA 0.596 45.761 45.100 0.110 0.000 0.760 171 G HN 1.268 nan 8.290 nan 0.000 0.548 172 G N -0.950 107.848 108.800 -0.004 0.000 2.339 172 G HA2 0.393 4.354 3.960 0.002 0.000 0.275 172 G HA3 0.393 4.354 3.960 0.002 0.000 0.275 172 G C -1.385 173.491 174.900 -0.040 0.000 1.323 172 G CA -0.053 45.014 45.100 -0.055 0.000 0.927 172 G HN 0.668 nan 8.290 nan 0.000 0.486 173 S N -0.377 115.305 115.700 -0.030 0.000 2.548 173 S HA 0.703 5.174 4.470 0.002 0.000 0.276 173 S C -0.581 174.058 174.600 0.066 0.000 1.129 173 S CA -0.442 57.766 58.200 0.014 0.000 0.931 173 S CB 1.723 64.929 63.200 0.011 0.000 1.068 173 S HN 0.898 nan 8.310 nan 0.000 0.480 174 M N 4.492 124.138 119.600 0.077 0.000 2.046 174 M HA 0.491 4.972 4.480 0.002 0.000 0.309 174 M C -1.817 174.571 176.300 0.146 0.000 0.935 174 M CA -0.677 54.689 55.300 0.110 0.000 0.915 174 M CB 0.289 32.910 32.600 0.035 0.000 1.474 174 M HN 0.459 nan 8.290 nan 0.000 0.415 175 I N 6.516 127.215 120.570 0.215 0.000 2.291 175 I HA 0.262 4.433 4.170 0.002 0.000 0.290 175 I C -0.052 176.218 176.117 0.255 0.000 1.050 175 I CA -0.501 60.929 61.300 0.217 0.000 1.245 175 I CB 0.377 38.527 38.000 0.251 0.000 1.405 175 I HN 0.616 nan 8.210 nan 0.000 0.478 176 I N 5.494 126.205 120.570 0.235 0.000 2.379 176 I HA 0.245 4.416 4.170 0.002 0.000 0.290 176 I C 1.326 177.610 176.117 0.279 0.000 1.063 176 I CA 0.281 61.765 61.300 0.306 0.000 1.351 176 I CB 0.408 38.551 38.000 0.237 0.000 1.410 176 I HN 0.892 nan 8.210 nan 0.000 0.505 177 G N 4.449 113.465 108.800 0.359 0.000 2.143 177 G HA2 -0.105 3.856 3.960 0.002 0.000 0.249 177 G HA3 -0.105 3.856 3.960 0.002 0.000 0.249 177 G C 0.377 175.397 174.900 0.201 0.000 0.981 177 G CA 0.004 45.264 45.100 0.266 0.000 0.665 177 G HN 1.187 nan 8.290 nan 0.000 0.528 178 G N -1.356 107.565 108.800 0.202 0.000 2.489 178 G HA2 0.630 4.592 3.960 0.002 0.000 0.305 178 G HA3 0.630 4.592 3.960 0.002 0.000 0.305 178 G C -1.537 173.473 174.900 0.184 0.000 1.311 178 G CA -0.499 44.705 45.100 0.174 0.000 0.813 178 G HN 0.761 nan 8.290 nan 0.000 0.480 179 I N 1.075 121.773 120.570 0.212 0.000 2.466 179 I HA 0.308 4.479 4.170 0.002 0.000 0.289 179 I C -1.405 174.924 176.117 0.352 0.000 1.026 179 I CA -0.642 60.825 61.300 0.278 0.000 1.078 179 I CB 2.268 40.379 38.000 0.186 0.000 1.249 179 I HN 0.376 nan 8.210 nan 0.000 0.429 180 D N 5.401 126.026 120.400 0.374 0.000 2.392 180 D HA 0.195 4.836 4.640 0.002 0.000 0.228 180 D C 0.740 177.143 176.300 0.173 0.000 1.074 180 D CA -0.315 53.831 54.000 0.242 0.000 0.838 180 D CB 0.930 41.796 40.800 0.109 0.000 1.067 180 D HN 0.483 nan 8.370 nan 0.000 0.511 181 H N 1.136 120.253 119.070 0.078 0.000 2.518 181 H HA -0.105 4.452 4.556 0.002 0.000 0.289 181 H C 2.052 177.176 175.328 -0.340 0.000 1.051 181 H CA 1.423 57.377 56.048 -0.156 0.000 1.280 181 H CB 0.200 29.873 29.762 -0.148 0.000 1.380 181 H HN 0.356 nan 8.280 nan 0.000 0.566 182 S N -0.134 115.506 115.700 -0.099 0.000 2.555 182 S HA -0.017 4.454 4.470 0.002 0.000 0.230 182 S C 1.642 176.124 174.600 -0.198 0.000 0.978 182 S CA 0.353 58.469 58.200 -0.140 0.000 0.934 182 S CB -0.254 62.898 63.200 -0.080 0.000 0.766 182 S HN 0.394 nan 8.310 nan 0.000 0.533 183 L N 0.261 121.313 121.223 -0.286 0.000 2.558 183 L HA 0.308 4.649 4.340 0.002 0.000 0.225 183 L C 0.449 177.188 176.870 -0.218 0.000 1.128 183 L CA -0.144 54.469 54.840 -0.378 0.000 0.868 183 L CB -0.336 41.225 42.059 -0.830 0.000 1.006 183 L HN 0.591 nan 8.230 nan 0.000 0.454 184 Y N -2.343 117.821 120.300 -0.227 0.000 2.644 184 Y HA 0.685 5.236 4.550 0.002 0.000 0.338 184 Y C -0.397 175.497 175.900 -0.011 0.000 1.119 184 Y CA -1.534 56.528 58.100 -0.064 0.000 1.060 184 Y CB 0.937 39.426 38.460 0.048 0.000 1.294 184 Y HN -0.114 nan 8.280 nan 0.000 0.472 185 T N -0.865 113.796 114.554 0.177 0.000 2.908 185 T HA 0.796 5.147 4.350 0.002 0.000 0.290 185 T C 0.299 175.133 174.700 0.224 0.000 1.034 185 T CA -0.274 61.875 62.100 0.081 0.000 1.010 185 T CB 1.091 69.994 68.868 0.059 0.000 1.068 185 T HN 2.272 nan 8.240 nan 0.000 0.481 186 G N 1.538 110.434 108.800 0.160 0.000 2.642 186 G HA2 -0.022 3.939 3.960 0.002 0.000 0.231 186 G HA3 -0.022 3.939 3.960 0.002 0.000 0.231 186 G C -0.227 174.830 174.900 0.262 0.000 1.338 186 G CA -0.330 44.882 45.100 0.187 0.000 0.883 186 G HN 1.160 nan 8.290 nan 0.000 0.570 187 S N -0.933 114.884 115.700 0.195 0.000 2.672 187 S HA 0.692 5.163 4.470 0.002 0.000 0.276 187 S C 0.343 174.913 174.600 -0.051 0.000 1.207 187 S CA -0.510 57.735 58.200 0.075 0.000 1.002 187 S CB 1.411 64.569 63.200 -0.071 0.000 0.998 187 S HN 0.650 nan 8.310 nan 0.000 0.542 188 L N 1.611 122.657 121.223 -0.294 0.000 2.275 188 L HA 0.429 4.770 4.340 0.002 0.000 0.288 188 L C -1.310 175.145 176.870 -0.691 0.000 1.046 188 L CA -0.319 54.202 54.840 -0.533 0.000 0.805 188 L CB 0.749 42.394 42.059 -0.690 0.000 1.193 188 L HN 0.650 nan 8.230 nan 0.000 0.426 189 W N 2.781 123.628 121.300 -0.754 0.000 2.573 189 W HA 0.458 5.119 4.660 0.002 0.000 0.326 189 W C -0.782 175.129 176.519 -1.014 0.000 1.049 189 W CA -0.219 56.553 57.345 -0.956 0.000 1.220 189 W CB 1.183 29.714 29.460 -1.548 0.000 1.373 189 W HN 0.218 nan 8.180 nan 0.000 0.507 190 Y N 1.538 121.678 120.300 -0.267 0.000 2.377 190 Y HA 0.519 5.070 4.550 0.002 0.000 0.339 190 Y C 0.569 176.675 175.900 0.343 0.000 1.011 190 Y CA -0.724 57.383 58.100 0.011 0.000 1.093 190 Y CB 2.187 40.620 38.460 -0.046 0.000 1.201 190 Y HN 0.158 nan 8.280 nan 0.000 0.455 191 T N 4.628 119.522 114.554 0.567 0.000 2.885 191 T HA 0.524 4.875 4.350 0.002 0.000 0.285 191 T C -2.850 172.028 174.700 0.297 0.000 1.019 191 T CA -2.659 59.722 62.100 0.468 0.000 1.010 191 T CB 1.162 70.241 68.868 0.351 0.000 1.022 191 T HN 0.247 nan 8.240 nan 0.000 0.466 192 P HA 0.337 nan 4.420 nan 0.000 0.275 192 P C -0.610 176.795 177.300 0.174 0.000 1.228 192 P CA -0.284 62.917 63.100 0.168 0.000 0.786 192 P CB 0.351 32.129 31.700 0.131 0.000 0.927 193 I N 3.470 124.145 120.570 0.174 0.000 2.322 193 I HA 0.163 4.335 4.170 0.002 0.000 0.292 193 I C 1.978 178.194 176.117 0.165 0.000 1.060 193 I CA -0.139 61.289 61.300 0.212 0.000 1.309 193 I CB 0.538 38.693 38.000 0.258 0.000 1.415 193 I HN 0.441 nan 8.210 nan 0.000 0.492 194 R N 5.151 125.760 120.500 0.182 0.000 2.080 194 R HA -0.026 4.315 4.340 0.002 0.000 0.236 194 R C 0.858 177.220 176.300 0.105 0.000 1.137 194 R CA 1.493 57.681 56.100 0.146 0.000 0.943 194 R CB 0.282 30.690 30.300 0.181 0.000 0.846 194 R HN 0.534 nan 8.270 nan 0.000 0.431 195 R N 0.229 120.826 120.500 0.162 0.000 2.626 195 R HA 0.125 4.466 4.340 0.002 0.000 0.274 195 R C -1.521 174.849 176.300 0.116 0.000 1.031 195 R CA -0.429 55.694 56.100 0.039 0.000 0.898 195 R CB 1.827 32.040 30.300 -0.146 0.000 1.222 195 R HN 0.122 nan 8.270 nan 0.000 0.455 196 E N 4.565 124.654 120.200 -0.185 0.000 1.861 196 E HA 0.078 4.429 4.350 0.002 0.000 0.263 196 E C -0.065 176.404 176.600 -0.218 0.000 1.137 196 E CA 0.012 56.012 56.400 -0.666 0.000 0.944 196 E CB 0.290 29.215 29.700 -1.292 0.000 1.092 196 E HN 0.469 nan 8.360 nan 0.000 0.420 197 W N 1.978 123.214 121.300 -0.106 0.000 4.500 197 W HA 0.183 4.845 4.660 0.002 0.000 0.166 197 W C -0.434 176.084 176.519 -0.002 0.000 3.462 197 W CA -0.291 57.037 57.345 -0.029 0.000 1.183 197 W CB -0.441 28.984 29.460 -0.059 0.000 2.096 197 W HN 0.075 nan 8.180 nan 0.000 0.378 198 Y N 0.684 120.762 120.300 -0.369 0.000 2.340 198 Y HA 0.332 4.883 4.550 0.002 0.000 0.327 198 Y C -0.151 175.703 175.900 -0.076 0.000 1.321 198 Y CA -0.343 57.550 58.100 -0.345 0.000 1.433 198 Y CB 0.147 38.227 38.460 -0.633 0.000 1.373 198 Y HN -0.147 nan 8.280 nan 0.000 0.538 199 Y N 1.131 121.628 120.300 0.329 0.000 2.636 199 Y HA 0.111 4.662 4.550 0.002 0.000 0.341 199 Y C 0.397 176.458 175.900 0.269 0.000 1.169 199 Y CA -0.224 58.096 58.100 0.367 0.000 1.498 199 Y CB -0.174 38.528 38.460 0.403 0.000 1.362 199 Y HN 0.414 nan 8.280 nan 0.000 0.494 200 E N 2.984 123.408 120.200 0.373 0.000 2.283 200 E HA 0.487 4.838 4.350 0.002 0.000 0.278 200 E C -0.767 175.995 176.600 0.268 0.000 1.027 200 E CA -0.529 56.054 56.400 0.306 0.000 0.843 200 E CB 0.981 30.949 29.700 0.446 0.000 1.062 200 E HN 0.452 nan 8.360 nan 0.000 0.401 201 V N 1.301 121.336 119.914 0.202 0.000 3.156 201 V HA 0.647 4.768 4.120 0.002 0.000 0.311 201 V C -0.564 175.603 176.094 0.121 0.000 1.208 201 V CA -0.973 61.423 62.300 0.159 0.000 1.063 201 V CB 1.695 33.598 31.823 0.133 0.000 1.098 201 V HN 0.611 nan 8.190 nan 0.000 0.452 202 I N 1.367 121.985 120.570 0.080 0.000 2.447 202 I HA 0.495 4.666 4.170 0.002 0.000 0.287 202 I C -0.884 175.241 176.117 0.014 0.000 1.023 202 I CA -0.441 60.901 61.300 0.070 0.000 1.083 202 I CB 1.933 39.982 38.000 0.081 0.000 1.245 202 I HN 0.515 nan 8.210 nan 0.000 0.434 203 I N 6.609 127.199 120.570 0.033 0.000 2.353 203 I HA 0.140 4.311 4.170 0.002 0.000 0.293 203 I C 1.085 177.251 176.117 0.082 0.000 0.992 203 I CA -0.281 61.011 61.300 -0.012 0.000 1.268 203 I CB 1.698 39.677 38.000 -0.036 0.000 1.387 203 I HN 0.473 nan 8.210 nan 0.000 0.478 204 V N 2.707 122.642 119.914 0.035 0.000 3.643 204 V HA 0.421 4.542 4.120 0.002 0.000 0.280 204 V C 0.485 176.628 176.094 0.083 0.000 1.351 204 V CA 0.056 62.401 62.300 0.076 0.000 1.073 204 V CB -0.171 31.661 31.823 0.016 0.000 0.863 204 V HN 0.881 nan 8.190 nan 0.000 0.436 205 R N -0.559 119.938 120.500 -0.004 0.000 2.687 205 R HA 0.662 5.004 4.340 0.002 0.000 0.265 205 R C -2.517 173.603 176.300 -0.300 0.000 1.048 205 R CA -0.362 55.656 56.100 -0.137 0.000 0.884 205 R CB 2.506 32.493 30.300 -0.521 0.000 1.258 205 R HN 0.034 nan 8.270 nan 0.000 0.469 206 V N 2.412 122.095 119.914 -0.385 0.000 2.686 206 V HA 0.483 4.604 4.120 0.002 0.000 0.306 206 V C -0.889 175.105 176.094 -0.167 0.000 1.065 206 V CA -0.728 61.358 62.300 -0.357 0.000 0.894 206 V CB 2.042 33.468 31.823 -0.661 0.000 1.004 206 V HN 0.777 nan 8.190 nan 0.000 0.424 207 E N 4.274 124.433 120.200 -0.069 0.000 2.288 207 E HA 0.614 4.965 4.350 0.002 0.000 0.268 207 E C -1.513 175.079 176.600 -0.014 0.000 0.885 207 E CA -0.855 55.529 56.400 -0.027 0.000 0.767 207 E CB 2.723 32.445 29.700 0.037 0.000 1.220 207 E HN 0.370 nan 8.360 nan 0.000 0.427 208 I N 3.161 123.728 120.570 -0.005 0.000 2.420 208 I HA 0.200 4.371 4.170 0.002 0.000 0.282 208 I C -0.131 176.011 176.117 0.041 0.000 1.019 208 I CA -0.690 60.621 61.300 0.019 0.000 1.130 208 I CB 0.640 38.642 38.000 0.002 0.000 1.262 208 I HN 0.599 nan 8.210 nan 0.000 0.454 209 N N 5.063 123.806 118.700 0.071 0.000 2.727 209 N HA -0.207 4.535 4.740 0.002 0.000 0.249 209 N C 1.217 176.755 175.510 0.047 0.000 1.048 209 N CA 1.379 54.473 53.050 0.074 0.000 0.714 209 N CB -0.716 37.818 38.487 0.079 0.000 0.959 209 N HN 1.113 nan 8.380 nan 0.000 0.544 210 G N -1.154 107.671 108.800 0.040 0.000 2.234 210 G HA2 -0.386 3.575 3.960 0.002 0.000 0.260 210 G HA3 -0.386 3.575 3.960 0.002 0.000 0.260 210 G C -0.048 174.854 174.900 0.002 0.000 0.987 210 G CA 0.689 45.805 45.100 0.027 0.000 0.625 210 G HN 0.726 nan 8.290 nan 0.000 0.532 211 Q N 1.067 120.867 119.800 -0.001 0.000 2.294 211 Q HA 0.428 4.770 4.340 0.002 0.000 0.257 211 Q C -0.489 175.491 176.000 -0.033 0.000 0.955 211 Q CA -0.613 55.180 55.803 -0.017 0.000 0.936 211 Q CB 0.590 29.321 28.738 -0.011 0.000 1.188 211 Q HN 0.214 nan 8.270 nan 0.000 0.420 212 D N 3.729 124.099 120.400 -0.051 0.000 2.450 212 D HA -0.088 4.553 4.640 0.002 0.000 0.247 212 D C 0.686 176.969 176.300 -0.028 0.000 1.162 212 D CA 0.025 53.987 54.000 -0.064 0.000 0.879 212 D CB 0.886 41.639 40.800 -0.079 0.000 1.163 212 D HN 0.620 nan 8.370 nan 0.000 0.472 213 L N 4.289 125.507 121.223 -0.008 0.000 2.275 213 L HA -0.019 4.322 4.340 0.002 0.000 0.215 213 L C 1.481 178.383 176.870 0.054 0.000 1.119 213 L CA 1.162 56.020 54.840 0.030 0.000 0.790 213 L CB -0.751 41.345 42.059 0.061 0.000 0.919 213 L HN 0.772 nan 8.230 nan 0.000 0.443 214 K N -0.531 119.900 120.400 0.052 0.000 3.071 214 K HA -0.233 4.089 4.320 0.002 0.000 0.265 214 K C -0.188 176.408 176.600 -0.007 0.000 1.060 214 K CA 0.520 56.815 56.287 0.013 0.000 0.767 214 K CB -0.998 31.491 32.500 -0.018 0.000 1.241 214 K HN 0.359 nan 8.250 nan 0.000 0.486 215 M N 0.310 119.915 119.600 0.009 0.000 2.573 215 M HA 0.170 4.651 4.480 0.002 0.000 0.309 215 M C 0.265 176.362 176.300 -0.339 0.000 1.202 215 M CA -0.743 54.452 55.300 -0.175 0.000 0.975 215 M CB 0.868 33.331 32.600 -0.228 0.000 1.600 215 M HN 0.050 nan 8.290 nan 0.000 0.479 216 D N 1.339 121.556 120.400 -0.305 0.000 2.472 216 D HA -0.020 4.621 4.640 0.002 0.000 0.248 216 D C 1.138 177.164 176.300 -0.456 0.000 1.174 216 D CA -0.080 53.757 54.000 -0.271 0.000 0.883 216 D CB 0.937 41.622 40.800 -0.191 0.000 1.149 216 D HN 0.873 nan 8.370 nan 0.000 0.488 217 c N 3.771 122.155 118.600 -0.359 0.000 2.400 217 c HA -0.077 4.494 4.570 0.002 0.000 0.291 217 c C 2.208 176.175 174.090 -0.206 0.000 1.372 217 c CA 0.160 56.280 56.329 -0.349 0.000 1.800 217 c CB -0.751 41.733 42.510 -0.044 0.000 1.869 217 c HN 0.643 nan 8.230 nan 0.000 0.533 218 K N 0.662 120.981 120.400 -0.135 0.000 2.148 218 K HA -0.075 4.246 4.320 0.002 0.000 0.204 218 K C 2.295 178.884 176.600 -0.018 0.000 1.050 218 K CA 1.288 57.576 56.287 0.001 0.000 0.942 218 K CB -0.095 32.431 32.500 0.044 0.000 0.724 218 K HN 0.528 nan 8.250 nan 0.000 0.446 219 E N -0.150 119.942 120.200 -0.181 0.000 2.153 219 E HA -0.204 4.147 4.350 0.002 0.000 0.194 219 E C 1.715 178.327 176.600 0.021 0.000 0.988 219 E CA 1.310 57.624 56.400 -0.143 0.000 0.811 219 E CB -0.198 29.346 29.700 -0.260 0.000 0.746 219 E HN 0.561 nan 8.360 nan 0.000 0.466 220 Y N 0.580 120.904 120.300 0.039 0.000 2.497 220 Y HA -0.041 4.510 4.550 0.002 0.000 0.292 220 Y C 1.412 177.339 175.900 0.044 0.000 1.137 220 Y CA 0.249 58.367 58.100 0.030 0.000 1.285 220 Y CB 0.204 38.665 38.460 0.003 0.000 0.991 220 Y HN 0.025 nan 8.280 nan 0.000 0.556 221 N N -1.037 117.785 118.700 0.203 0.000 2.291 221 N HA -0.045 4.697 4.740 0.002 0.000 0.244 221 N C -0.761 174.829 175.510 0.133 0.000 1.216 221 N CA -0.177 52.968 53.050 0.158 0.000 0.879 221 N CB 0.116 38.708 38.487 0.175 0.000 1.167 221 N HN 0.159 nan 8.380 nan 0.000 0.515 222 Y N 3.077 123.333 120.300 -0.072 0.000 2.828 222 Y HA -0.015 4.536 4.550 0.002 0.000 0.359 222 Y C 0.918 176.632 175.900 -0.310 0.000 1.258 222 Y CA 0.609 58.540 58.100 -0.282 0.000 1.652 222 Y CB -0.404 37.916 38.460 -0.234 0.000 1.232 222 Y HN 0.256 nan 8.280 nan 0.000 0.513 223 D N 1.886 121.895 120.400 -0.651 0.000 2.961 223 D HA -0.176 4.465 4.640 0.002 0.000 0.245 223 D C -0.996 175.305 176.300 0.001 0.000 0.744 223 D CA 1.837 55.554 54.000 -0.471 0.000 1.901 223 D CB -1.119 39.391 40.800 -0.483 0.000 1.291 223 D HN 0.686 nan 8.370 nan 0.000 0.648 224 K N -1.207 119.181 120.400 -0.019 0.000 2.735 224 K HA 0.719 5.040 4.320 0.002 0.000 0.295 224 K C -1.726 174.880 176.600 0.009 0.000 1.052 224 K CA -0.823 55.512 56.287 0.080 0.000 0.853 224 K CB 1.411 33.960 32.500 0.081 0.000 1.535 224 K HN 0.071 nan 8.250 nan 0.000 0.383 225 S N 0.897 116.624 115.700 0.044 0.000 2.672 225 S HA 0.601 5.072 4.470 0.002 0.000 0.291 225 S C -0.610 174.008 174.600 0.031 0.000 1.145 225 S CA -0.846 57.370 58.200 0.025 0.000 1.013 225 S CB 0.432 63.667 63.200 0.059 0.000 1.017 225 S HN 0.576 nan 8.310 nan 0.000 0.487 226 I N -0.517 120.048 120.570 -0.010 0.000 3.002 226 I HA 0.829 5.000 4.170 0.002 0.000 0.310 226 I C -1.211 174.970 176.117 0.107 0.000 1.087 226 I CA -1.290 60.036 61.300 0.044 0.000 1.017 226 I CB 1.827 39.774 38.000 -0.089 0.000 1.226 226 I HN 0.242 nan 8.210 nan 0.000 0.443 227 V N 2.561 122.600 119.914 0.208 0.000 2.370 227 V HA 0.406 4.527 4.120 0.002 0.000 0.283 227 V C -1.021 175.228 176.094 0.258 0.000 1.023 227 V CA 0.054 62.488 62.300 0.223 0.000 0.857 227 V CB 1.049 33.003 31.823 0.219 0.000 0.985 227 V HN 0.778 nan 8.190 nan 0.000 0.443 228 D N 2.710 123.220 120.400 0.183 0.000 2.402 228 D HA 0.244 4.885 4.640 0.002 0.000 0.252 228 D C 1.094 177.466 176.300 0.120 0.000 1.294 228 D CA -0.074 54.020 54.000 0.157 0.000 0.948 228 D CB 1.852 42.722 40.800 0.118 0.000 1.202 228 D HN 0.446 nan 8.370 nan 0.000 0.561 229 S N 1.433 117.197 115.700 0.107 0.000 2.442 229 S HA -0.049 4.422 4.470 0.002 0.000 0.236 229 S C 1.779 176.417 174.600 0.065 0.000 1.007 229 S CA 0.693 58.942 58.200 0.082 0.000 0.965 229 S CB -0.026 63.195 63.200 0.035 0.000 0.773 229 S HN 0.443 nan 8.310 nan 0.000 0.504 230 G N 0.297 109.114 108.800 0.029 0.000 3.233 230 G HA2 0.328 4.290 3.960 0.002 0.000 0.227 230 G HA3 0.328 4.290 3.960 0.002 0.000 0.227 230 G C -0.026 174.874 174.900 -0.000 0.000 1.175 230 G CA -0.189 44.897 45.100 -0.023 0.000 0.781 230 G HN 0.440 nan 8.290 nan 0.000 0.542 231 T N 0.058 114.635 114.554 0.039 0.000 2.797 231 T HA 0.363 4.714 4.350 0.002 0.000 0.279 231 T C 1.328 176.059 174.700 0.051 0.000 0.991 231 T CA -0.337 61.784 62.100 0.035 0.000 0.979 231 T CB 1.983 70.872 68.868 0.034 0.000 0.943 231 T HN -0.024 nan 8.240 nan 0.000 0.444 232 T N 3.362 117.940 114.554 0.041 0.000 2.668 232 T HA -0.018 4.334 4.350 0.002 0.000 0.262 232 T C 1.138 175.866 174.700 0.047 0.000 1.045 232 T CA 0.971 63.102 62.100 0.052 0.000 1.152 232 T CB -0.090 68.800 68.868 0.036 0.000 0.864 232 T HN 0.443 nan 8.240 nan 0.000 0.419 233 N N 1.115 119.826 118.700 0.018 0.000 2.408 233 N HA 0.261 5.002 4.740 0.002 0.000 0.260 233 N C -0.630 174.882 175.510 0.003 0.000 1.242 233 N CA -0.449 52.599 53.050 -0.004 0.000 0.959 233 N CB 0.273 38.732 38.487 -0.047 0.000 1.201 233 N HN 0.179 nan 8.380 nan 0.000 0.511 234 L N 1.465 122.679 121.223 -0.015 0.000 2.260 234 L HA 0.295 4.636 4.340 0.002 0.000 0.289 234 L C -0.298 176.560 176.870 -0.021 0.000 1.057 234 L CA -0.362 54.477 54.840 -0.002 0.000 0.811 234 L CB 0.101 42.156 42.059 -0.006 0.000 1.184 234 L HN 0.318 nan 8.230 nan 0.000 0.429 235 R N 6.249 126.741 120.500 -0.013 0.000 2.460 235 R HA 0.656 4.997 4.340 0.002 0.000 0.303 235 R C -1.219 175.085 176.300 0.007 0.000 0.968 235 R CA -0.785 55.300 56.100 -0.026 0.000 0.889 235 R CB 1.929 32.199 30.300 -0.050 0.000 1.123 235 R HN 0.588 nan 8.270 nan 0.000 0.455 236 L N 3.130 124.382 121.223 0.048 0.000 2.354 236 L HA 0.506 4.848 4.340 0.002 0.000 0.269 236 L C -2.377 174.553 176.870 0.100 0.000 1.005 236 L CA -2.809 52.092 54.840 0.101 0.000 0.819 236 L CB 2.177 44.351 42.059 0.191 0.000 1.311 236 L HN 0.253 nan 8.230 nan 0.000 0.423 237 P HA -0.022 nan 4.420 nan 0.000 0.264 237 P C 0.306 177.701 177.300 0.159 0.000 1.183 237 P CA 0.001 63.165 63.100 0.108 0.000 0.763 237 P CB 0.666 32.463 31.700 0.161 0.000 0.807 238 K N 3.690 124.166 120.400 0.127 0.000 2.071 238 K HA -0.302 4.019 4.320 0.002 0.000 0.217 238 K C 1.534 178.259 176.600 0.208 0.000 1.054 238 K CA 2.126 58.509 56.287 0.161 0.000 0.937 238 K CB -0.157 32.408 32.500 0.109 0.000 0.719 238 K HN 0.294 nan 8.250 nan 0.000 0.454 239 K N -0.122 120.367 120.400 0.149 0.000 2.063 239 K HA -0.129 4.192 4.320 0.002 0.000 0.208 239 K C 2.031 178.702 176.600 0.118 0.000 1.048 239 K CA 1.595 57.945 56.287 0.105 0.000 0.928 239 K CB -0.029 32.498 32.500 0.045 0.000 0.713 239 K HN 0.038 nan 8.250 nan 0.000 0.442 240 V N 0.891 120.900 119.914 0.159 0.000 2.358 240 V HA -0.228 3.894 4.120 0.002 0.000 0.246 240 V C 1.919 178.106 176.094 0.156 0.000 1.047 240 V CA 1.602 64.011 62.300 0.181 0.000 1.035 240 V CB -0.506 31.466 31.823 0.249 0.000 0.658 240 V HN 0.241 nan 8.190 nan 0.000 0.452 241 F N 1.430 121.419 119.950 0.065 0.000 2.095 241 F HA -0.211 4.317 4.527 0.002 0.000 0.298 241 F C 2.389 178.225 175.800 0.059 0.000 1.104 241 F CA 2.244 60.281 58.000 0.061 0.000 1.232 241 F CB -0.303 38.734 39.000 0.063 0.000 0.987 241 F HN 0.191 nan 8.300 nan 0.000 0.475 242 E N 0.097 120.326 120.200 0.049 0.000 2.085 242 E HA -0.226 4.125 4.350 0.002 0.000 0.194 242 E C 2.322 178.833 176.600 -0.149 0.000 0.994 242 E CA 1.152 57.509 56.400 -0.072 0.000 0.801 242 E CB -0.423 29.318 29.700 0.067 0.000 0.743 242 E HN 0.531 nan 8.360 nan 0.000 0.453 243 A N 1.075 123.849 122.820 -0.076 0.000 1.929 243 A HA 0.007 4.328 4.320 0.002 0.000 0.216 243 A C 2.322 179.836 177.584 -0.116 0.000 1.176 243 A CA 1.361 53.354 52.037 -0.073 0.000 0.628 243 A CB -0.438 18.555 19.000 -0.011 0.000 0.816 243 A HN 0.288 nan 8.150 nan 0.000 0.444 244 A N -0.369 122.372 122.820 -0.132 0.000 1.898 244 A HA 0.001 4.322 4.320 0.002 0.000 0.216 244 A C 2.176 179.631 177.584 -0.215 0.000 1.181 244 A CA 1.776 53.729 52.037 -0.140 0.000 0.620 244 A CB -0.916 18.021 19.000 -0.105 0.000 0.819 244 A HN 0.398 nan 8.150 nan 0.000 0.442 245 V N 0.340 120.025 119.914 -0.382 0.000 2.407 245 V HA -0.252 3.869 4.120 0.002 0.000 0.248 245 V C 2.489 178.302 176.094 -0.468 0.000 1.055 245 V CA 2.292 64.312 62.300 -0.467 0.000 1.049 245 V CB -0.703 30.729 31.823 -0.652 0.000 0.662 245 V HN 0.683 nan 8.190 nan 0.000 0.455 246 K N 0.060 120.260 120.400 -0.333 0.000 2.026 246 K HA -0.202 4.119 4.320 0.002 0.000 0.208 246 K C 2.510 178.977 176.600 -0.223 0.000 1.048 246 K CA 1.788 57.916 56.287 -0.266 0.000 0.929 246 K CB -0.288 32.110 32.500 -0.171 0.000 0.713 246 K HN 0.391 nan 8.250 nan 0.000 0.439 247 S N 0.476 116.074 115.700 -0.169 0.000 2.368 247 S HA -0.064 4.407 4.470 0.002 0.000 0.224 247 S C 1.901 176.442 174.600 -0.098 0.000 1.029 247 S CA 1.077 59.212 58.200 -0.109 0.000 0.988 247 S CB -0.228 62.928 63.200 -0.072 0.000 0.838 247 S HN 0.344 nan 8.310 nan 0.000 0.462 248 I N 1.035 121.533 120.570 -0.120 0.000 2.286 248 I HA -0.171 4.000 4.170 0.002 0.000 0.248 248 I C 2.552 178.617 176.117 -0.088 0.000 1.115 248 I CA 1.165 62.455 61.300 -0.018 0.000 1.392 248 I CB -0.265 37.784 38.000 0.081 0.000 1.065 248 I HN 0.250 nan 8.210 nan 0.000 0.418 249 K N 0.931 121.097 120.400 -0.391 0.000 2.026 249 K HA -0.142 4.179 4.320 0.002 0.000 0.208 249 K C 2.315 178.839 176.600 -0.128 0.000 1.048 249 K CA 1.549 57.600 56.287 -0.394 0.000 0.929 249 K CB -0.277 31.856 32.500 -0.611 0.000 0.713 249 K HN 0.302 nan 8.250 nan 0.000 0.439 250 A N 1.393 124.137 122.820 -0.127 0.000 1.902 250 A HA -0.140 4.181 4.320 0.002 0.000 0.217 250 A C 2.340 179.905 177.584 -0.032 0.000 1.181 250 A CA 1.932 53.927 52.037 -0.070 0.000 0.623 250 A CB -0.701 18.257 19.000 -0.069 0.000 0.818 250 A HN 0.355 nan 8.150 nan 0.000 0.443 251 A N 0.032 122.845 122.820 -0.012 0.000 1.969 251 A HA -0.014 4.307 4.320 0.002 0.000 0.218 251 A C 2.183 179.771 177.584 0.008 0.000 1.169 251 A CA 1.990 54.038 52.037 0.017 0.000 0.635 251 A CB -0.641 18.395 19.000 0.060 0.000 0.810 251 A HN 1.029 nan 8.150 nan 0.000 0.445 252 S N -0.158 115.548 115.700 0.010 0.000 2.582 252 S HA 0.082 4.553 4.470 0.002 0.000 0.234 252 S C 1.322 175.919 174.600 -0.005 0.000 0.961 252 S CA 0.600 58.761 58.200 -0.064 0.000 0.953 252 S CB -0.430 62.657 63.200 -0.188 0.000 0.800 252 S HN 0.781 nan 8.310 nan 0.000 0.471 253 S N 1.821 117.519 115.700 -0.003 0.000 2.571 253 S HA -0.151 4.320 4.470 0.002 0.000 0.245 253 S C 1.731 176.301 174.600 -0.050 0.000 0.976 253 S CA 1.199 59.389 58.200 -0.017 0.000 0.954 253 S CB -1.457 61.727 63.200 -0.027 0.000 0.756 253 S HN 0.765 nan 8.310 nan 0.000 0.535 254 T N -1.620 112.899 114.554 -0.058 0.000 3.113 254 T HA 0.196 4.547 4.350 0.002 0.000 0.263 254 T C 0.306 174.946 174.700 -0.100 0.000 1.143 254 T CA 0.222 62.283 62.100 -0.066 0.000 1.090 254 T CB -0.295 68.541 68.868 -0.052 0.000 0.922 254 T HN 0.577 nan 8.240 nan 0.000 0.521 255 E N 0.396 120.500 120.200 -0.159 0.000 2.290 255 E HA 0.384 4.735 4.350 0.002 0.000 0.274 255 E C -1.003 175.237 176.600 -0.599 0.000 0.889 255 E CA -0.958 55.234 56.400 -0.348 0.000 0.760 255 E CB 1.524 31.035 29.700 -0.315 0.000 1.206 255 E HN 0.004 nan 8.360 nan 0.000 0.419 256 K N 2.388 122.440 120.400 -0.580 0.000 2.130 256 K HA 0.516 4.837 4.320 0.002 0.000 0.268 256 K C -0.779 175.389 176.600 -0.720 0.000 0.983 256 K CA -0.261 55.765 56.287 -0.435 0.000 0.893 256 K CB 0.768 33.160 32.500 -0.178 0.000 1.066 256 K HN 0.343 nan 8.250 nan 0.000 0.450 257 F N 2.141 122.174 119.950 0.138 0.000 2.576 257 F HA 0.362 4.890 4.527 0.001 0.000 0.313 257 F C -1.697 174.186 175.800 0.139 0.000 1.078 257 F CA -2.072 55.916 58.000 -0.020 0.000 0.921 257 F CB 1.483 40.270 39.000 -0.355 0.000 1.232 257 F HN 0.366 nan 8.300 nan 0.000 0.459 258 P HA 0.089 nan 4.420 nan 0.000 0.272 258 P C -0.157 177.344 177.300 0.335 0.000 1.230 258 P CA -0.138 63.099 63.100 0.228 0.000 0.788 258 P CB 1.108 32.890 31.700 0.137 0.000 0.949 259 D N 1.682 122.271 120.400 0.315 0.000 2.149 259 D HA -0.125 4.516 4.640 0.002 0.000 0.198 259 D C 2.145 178.618 176.300 0.288 0.000 0.990 259 D CA 1.831 56.044 54.000 0.355 0.000 0.839 259 D CB -0.837 40.108 40.800 0.242 0.000 0.948 259 D HN 0.630 nan 8.370 nan 0.000 0.460 260 G N 0.322 109.247 108.800 0.208 0.000 2.450 260 G HA2 -0.293 3.669 3.960 0.002 0.000 0.220 260 G HA3 -0.293 3.669 3.960 0.002 0.000 0.220 260 G C 1.421 176.417 174.900 0.161 0.000 1.130 260 G CA 0.415 45.613 45.100 0.164 0.000 0.760 260 G HN 0.255 nan 8.290 nan 0.000 0.557 261 F N 0.295 120.239 119.950 -0.009 0.000 2.084 261 F HA 0.040 4.568 4.527 0.001 0.000 0.296 261 F C 2.276 177.988 175.800 -0.147 0.000 1.111 261 F CA 1.071 58.970 58.000 -0.169 0.000 1.224 261 F CB -0.413 38.332 39.000 -0.425 0.000 0.991 261 F HN 0.216 nan 8.300 nan 0.000 0.471 262 W N 0.480 121.750 121.300 -0.050 0.000 2.465 262 W HA -0.016 4.645 4.660 0.002 0.000 0.268 262 W C 1.823 178.464 176.519 0.204 0.000 1.242 262 W CA 0.415 57.661 57.345 -0.165 0.000 1.248 262 W CB -0.437 28.998 29.460 -0.042 0.000 1.118 262 W HN -0.009 nan 8.180 nan 0.000 0.587 263 L N 0.407 121.833 121.223 0.339 0.000 2.591 263 L HA 0.234 4.575 4.340 0.002 0.000 0.228 263 L C 1.891 178.875 176.870 0.189 0.000 1.133 263 L CA 0.650 55.665 54.840 0.292 0.000 0.880 263 L CB -0.896 41.288 42.059 0.208 0.000 1.033 263 L HN 0.256 nan 8.230 nan 0.000 0.450 264 G N 0.305 109.198 108.800 0.155 0.000 2.155 264 G HA2 -0.316 3.646 3.960 0.002 0.000 0.257 264 G HA3 -0.316 3.646 3.960 0.002 0.000 0.257 264 G C 0.743 175.675 174.900 0.053 0.000 0.983 264 G CA 0.776 45.922 45.100 0.077 0.000 0.676 264 G HN 0.501 nan 8.290 nan 0.000 0.528 265 E N -0.370 119.871 120.200 0.068 0.000 2.102 265 E HA 0.073 4.425 4.350 0.002 0.000 0.190 265 E C 1.465 178.107 176.600 0.070 0.000 0.971 265 E CA 1.073 57.513 56.400 0.066 0.000 0.821 265 E CB 0.048 29.793 29.700 0.074 0.000 0.777 265 E HN 0.849 nan 8.360 nan 0.000 0.460 266 Q N 1.295 121.151 119.800 0.093 0.000 2.345 266 Q HA 0.448 4.789 4.340 0.002 0.000 0.268 266 Q C -0.226 175.866 176.000 0.152 0.000 1.054 266 Q CA -0.859 55.005 55.803 0.101 0.000 0.835 266 Q CB 1.542 30.335 28.738 0.092 0.000 1.339 266 Q HN 0.115 nan 8.270 nan 0.000 0.447 267 L N -0.029 121.258 121.223 0.106 0.000 2.466 267 L HA 0.743 5.084 4.340 0.002 0.000 0.257 267 L C -0.454 176.444 176.870 0.046 0.000 1.189 267 L CA -1.056 53.853 54.840 0.114 0.000 0.813 267 L CB 0.942 43.030 42.059 0.047 0.000 1.118 267 L HN 0.527 nan 8.230 nan 0.000 0.471 268 V N 0.711 120.604 119.914 -0.035 0.000 2.823 268 V HA 0.638 4.759 4.120 0.002 0.000 0.312 268 V C -0.768 175.113 176.094 -0.356 0.000 1.072 268 V CA -0.326 61.761 62.300 -0.355 0.000 0.937 268 V CB 1.834 33.173 31.823 -0.807 0.000 1.013 268 V HN 1.067 nan 8.190 nan 0.000 0.430 269 c N 5.255 123.556 118.600 -0.498 0.000 2.802 269 c HA 0.747 5.319 4.570 0.002 0.000 0.307 269 c C -1.061 172.778 174.090 -0.419 0.000 1.222 269 c CA -0.980 55.177 56.329 -0.288 0.000 1.580 269 c CB 1.733 44.160 42.510 -0.137 0.000 2.119 269 c HN 0.907 nan 8.230 nan 0.000 0.479 270 W N 0.906 122.226 121.300 0.034 0.000 2.962 270 W HA 0.430 5.092 4.660 0.003 0.000 0.341 270 W C -0.190 176.338 176.519 0.014 0.000 1.155 270 W CA -0.437 56.921 57.345 0.021 0.000 1.165 270 W CB 1.246 30.713 29.460 0.012 0.000 1.435 270 W HN 0.727 nan 8.180 nan 0.000 0.546 271 Q N 1.562 121.511 119.800 0.249 0.000 2.349 271 Q HA 0.282 4.623 4.340 0.002 0.000 0.287 271 Q C 0.420 176.501 176.000 0.135 0.000 1.044 271 Q CA 0.144 56.031 55.803 0.140 0.000 0.918 271 Q CB 0.883 29.686 28.738 0.108 0.000 1.242 271 Q HN 0.466 nan 8.270 nan 0.000 0.405 272 A N 3.170 126.044 122.820 0.090 0.000 2.592 272 A HA 0.203 4.524 4.320 0.002 0.000 0.250 272 A C 1.250 178.881 177.584 0.078 0.000 1.017 272 A CA 0.945 53.027 52.037 0.075 0.000 0.794 272 A CB -1.146 17.879 19.000 0.042 0.000 0.917 272 A HN 1.462 nan 8.150 nan 0.000 0.515 273 G N 1.938 110.796 108.800 0.097 0.000 2.168 273 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 273 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 273 G C 0.809 175.751 174.900 0.070 0.000 0.977 273 G CA 1.395 46.551 45.100 0.094 0.000 0.659 273 G HN 2.257 nan 8.290 nan 0.000 0.533 274 T N -1.925 112.657 114.554 0.047 0.000 3.134 274 T HA 0.417 4.768 4.350 0.002 0.000 0.260 274 T C 0.844 175.385 174.700 -0.265 0.000 1.027 274 T CA 0.806 62.888 62.100 -0.031 0.000 0.913 274 T CB 0.293 69.180 68.868 0.032 0.000 1.046 274 T HN 0.360 nan 8.240 nan 0.000 0.553 275 T N 6.059 120.379 114.554 -0.390 0.000 2.822 275 T HA 0.132 4.483 4.350 0.002 0.000 0.288 275 T C -2.088 171.932 174.700 -1.134 0.000 0.991 275 T CA -0.472 60.965 62.100 -1.104 0.000 1.176 275 T CB 0.577 68.659 68.868 -1.309 0.000 0.951 275 T HN 0.271 nan 8.240 nan 0.000 0.526 276 P HA 0.113 nan 4.420 nan 0.000 0.220 276 P C 0.284 177.420 177.300 -0.273 0.000 1.806 276 P CA -0.397 62.388 63.100 -0.525 0.000 0.976 276 P CB -0.293 31.180 31.700 -0.377 0.000 1.952 277 W N 2.320 123.551 121.300 -0.114 0.000 2.305 277 W HA -0.298 4.363 4.660 0.002 0.000 0.308 277 W C 2.132 178.721 176.519 0.116 0.000 1.226 277 W CA 1.664 59.002 57.345 -0.013 0.000 1.253 277 W CB -1.563 27.871 29.460 -0.044 0.000 1.146 277 W HN 0.307 nan 8.180 nan 0.000 0.507 278 N N 1.573 120.449 118.700 0.293 0.000 2.364 278 N HA -0.195 4.546 4.740 0.002 0.000 0.183 278 N C 1.437 177.029 175.510 0.137 0.000 1.022 278 N CA 1.945 55.114 53.050 0.198 0.000 0.883 278 N CB -1.055 37.498 38.487 0.110 0.000 0.965 278 N HN 0.434 nan 8.380 nan 0.000 0.438 279 I N -4.113 116.510 120.570 0.089 0.000 3.251 279 I HA 0.220 4.391 4.170 0.002 0.000 0.277 279 I C -0.405 175.687 176.117 -0.041 0.000 1.268 279 I CA -0.114 61.172 61.300 -0.024 0.000 1.449 279 I CB -0.243 37.675 38.000 -0.136 0.000 1.083 279 I HN -0.154 nan 8.210 nan 0.000 0.464 280 F N 3.788 123.839 119.950 0.169 0.000 2.385 280 F HA 0.526 5.054 4.527 0.002 0.000 0.336 280 F C -1.966 173.998 175.800 0.273 0.000 1.100 280 F CA -2.564 55.596 58.000 0.266 0.000 1.116 280 F CB 0.590 39.754 39.000 0.274 0.000 1.166 280 F HN -0.125 nan 8.300 nan 0.000 0.511 281 P HA 0.221 nan 4.420 nan 0.000 0.279 281 P C -0.818 176.734 177.300 0.419 0.000 1.252 281 P CA -0.306 63.007 63.100 0.354 0.000 0.811 281 P CB 1.708 33.559 31.700 0.251 0.000 1.035 282 V N -0.041 120.043 119.914 0.283 0.000 2.953 282 V HA 0.498 4.619 4.120 0.002 0.000 0.304 282 V C 0.107 176.330 176.094 0.214 0.000 1.073 282 V CA -0.552 61.911 62.300 0.272 0.000 1.064 282 V CB 0.323 32.250 31.823 0.172 0.000 1.047 282 V HN 0.313 nan 8.190 nan 0.000 0.478 283 I N 2.307 122.993 120.570 0.194 0.000 2.465 283 I HA 0.498 4.669 4.170 0.002 0.000 0.291 283 I C -0.166 175.978 176.117 0.045 0.000 1.014 283 I CA -0.212 61.137 61.300 0.082 0.000 1.093 283 I CB 2.125 40.138 38.000 0.020 0.000 1.267 283 I HN 0.703 nan 8.210 nan 0.000 0.431 284 S N 6.867 122.563 115.700 -0.006 0.000 2.478 284 S HA 0.623 5.094 4.470 0.002 0.000 0.312 284 S C -0.509 174.028 174.600 -0.104 0.000 1.094 284 S CA -0.628 57.527 58.200 -0.074 0.000 1.081 284 S CB 1.300 64.455 63.200 -0.075 0.000 1.007 284 S HN 0.345 nan 8.310 nan 0.000 0.475 285 L N 3.642 124.737 121.223 -0.212 0.000 2.313 285 L HA 0.505 4.846 4.340 0.002 0.000 0.283 285 L C -1.281 175.385 176.870 -0.340 0.000 1.013 285 L CA -0.784 53.913 54.840 -0.239 0.000 0.816 285 L CB 0.782 42.673 42.059 -0.280 0.000 1.236 285 L HN 0.610 nan 8.230 nan 0.000 0.419 286 Y N 3.806 123.869 120.300 -0.394 0.000 2.320 286 Y HA 0.538 5.089 4.550 0.002 0.000 0.334 286 Y C 0.081 175.700 175.900 -0.469 0.000 1.055 286 Y CA -0.316 57.524 58.100 -0.434 0.000 1.143 286 Y CB 1.350 39.600 38.460 -0.351 0.000 1.193 286 Y HN 0.364 nan 8.280 nan 0.000 0.477 287 L N 3.808 124.669 121.223 -0.604 0.000 2.341 287 L HA 0.496 4.838 4.340 0.002 0.000 0.267 287 L C -0.086 176.524 176.870 -0.433 0.000 1.009 287 L CA -1.085 53.403 54.840 -0.587 0.000 0.819 287 L CB 1.928 43.444 42.059 -0.906 0.000 1.323 287 L HN 0.590 nan 8.230 nan 0.000 0.425 288 M N 1.218 120.722 119.600 -0.161 0.000 2.248 288 M HA 0.210 4.692 4.480 0.002 0.000 0.345 288 M C 0.471 176.833 176.300 0.104 0.000 1.243 288 M CA 0.308 55.606 55.300 -0.003 0.000 1.090 288 M CB 0.756 33.384 32.600 0.047 0.000 1.683 288 M HN 0.737 nan 8.290 nan 0.000 0.450 289 G N 2.969 111.893 108.800 0.206 0.000 2.537 289 G HA2 0.229 4.191 3.960 0.002 0.000 0.297 289 G HA3 0.229 4.191 3.960 0.002 0.000 0.297 289 G C 0.041 175.101 174.900 0.267 0.000 1.310 289 G CA -0.401 44.921 45.100 0.370 0.000 1.027 289 G HN 0.892 nan 8.290 nan 0.000 0.505 290 E N -1.553 118.802 120.200 0.258 0.000 2.385 290 E HA 0.064 4.415 4.350 0.002 0.000 0.194 290 E C 0.321 176.992 176.600 0.118 0.000 1.013 290 E CA 0.072 56.569 56.400 0.161 0.000 0.866 290 E CB 0.573 30.347 29.700 0.122 0.000 0.832 290 E HN 0.081 nan 8.360 nan 0.000 0.500 291 V N 2.013 122.010 119.914 0.137 0.000 2.539 291 V HA 0.090 4.211 4.120 0.002 0.000 0.292 291 V C 0.400 176.557 176.094 0.105 0.000 1.045 291 V CA -0.578 61.784 62.300 0.104 0.000 0.945 291 V CB 1.695 33.581 31.823 0.107 0.000 0.993 291 V HN 0.063 nan 8.190 nan 0.000 0.464 292 T N 4.875 119.476 114.554 0.078 0.000 2.934 292 T HA 0.037 4.388 4.350 0.002 0.000 0.306 292 T C 0.921 175.668 174.700 0.078 0.000 1.042 292 T CA 0.284 62.426 62.100 0.070 0.000 1.145 292 T CB -0.188 68.711 68.868 0.051 0.000 0.982 292 T HN 0.853 nan 8.240 nan 0.000 0.544 293 N N 0.224 118.970 118.700 0.076 0.000 2.753 293 N HA -0.180 4.561 4.740 0.002 0.000 0.251 293 N C -0.087 175.487 175.510 0.107 0.000 1.097 293 N CA 1.071 54.168 53.050 0.078 0.000 0.786 293 N CB -0.883 37.642 38.487 0.063 0.000 1.137 293 N HN 0.868 nan 8.380 nan 0.000 0.566 294 Q N 0.639 120.519 119.800 0.132 0.000 2.337 294 Q HA 0.598 4.939 4.340 0.002 0.000 0.266 294 Q C -0.432 175.699 176.000 0.218 0.000 1.023 294 Q CA -0.497 55.415 55.803 0.181 0.000 0.829 294 Q CB 1.434 30.291 28.738 0.198 0.000 1.306 294 Q HN 0.298 nan 8.270 nan 0.000 0.449 295 S N 2.526 118.378 115.700 0.254 0.000 2.704 295 S HA 0.888 5.360 4.470 0.002 0.000 0.296 295 S C -0.919 173.869 174.600 0.314 0.000 1.138 295 S CA -0.726 57.616 58.200 0.237 0.000 0.875 295 S CB 1.165 64.470 63.200 0.175 0.000 1.151 295 S HN 0.661 nan 8.310 nan 0.000 0.500 296 F N -1.430 118.548 119.950 0.047 0.000 2.685 296 F HA 0.876 5.404 4.527 0.002 0.000 0.315 296 F C -0.864 174.738 175.800 -0.329 0.000 1.126 296 F CA -1.246 56.615 58.000 -0.231 0.000 0.950 296 F CB 1.288 39.905 39.000 -0.638 0.000 1.360 296 F HN 0.978 nan 8.300 nan 0.000 0.469 297 R N 2.019 122.327 120.500 -0.320 0.000 2.795 297 R HA 0.870 5.211 4.340 0.002 0.000 0.275 297 R C -1.572 174.490 176.300 -0.398 0.000 0.981 297 R CA -0.988 54.691 56.100 -0.702 0.000 0.917 297 R CB 2.623 32.107 30.300 -1.360 0.000 1.202 297 R HN 1.012 nan 8.270 nan 0.000 0.469 298 I N -0.918 119.372 120.570 -0.468 0.000 2.465 298 I HA 0.546 4.717 4.170 0.002 0.000 0.291 298 I C -1.176 174.839 176.117 -0.169 0.000 1.014 298 I CA -0.710 60.361 61.300 -0.382 0.000 1.093 298 I CB 2.644 40.112 38.000 -0.887 0.000 1.267 298 I HN 0.531 nan 8.210 nan 0.000 0.431 299 T N 7.436 122.039 114.554 0.082 0.000 2.812 299 T HA 0.634 4.985 4.350 0.002 0.000 0.282 299 T C -0.134 174.708 174.700 0.237 0.000 0.990 299 T CA -0.425 61.743 62.100 0.113 0.000 0.960 299 T CB 1.400 70.292 68.868 0.040 0.000 0.948 299 T HN 0.640 nan 8.240 nan 0.000 0.438 300 I N 0.811 121.515 120.570 0.223 0.000 2.863 300 I HA 0.733 4.904 4.170 0.002 0.000 0.311 300 I C -0.731 175.502 176.117 0.193 0.000 1.026 300 I CA -1.378 60.031 61.300 0.182 0.000 1.077 300 I CB 1.192 39.337 38.000 0.243 0.000 1.262 300 I HN 0.390 nan 8.210 nan 0.000 0.461 301 L N 2.058 123.349 121.223 0.113 0.000 2.335 301 L HA 0.535 4.876 4.340 0.002 0.000 0.268 301 L C -1.607 175.185 176.870 -0.131 0.000 1.016 301 L CA -1.744 53.138 54.840 0.070 0.000 0.805 301 L CB 1.253 43.302 42.059 -0.017 0.000 1.311 301 L HN 0.424 nan 8.230 nan 0.000 0.456 302 P HA -0.105 nan 4.420 nan 0.000 0.226 302 P C 0.846 177.862 177.300 -0.474 0.000 1.153 302 P CA 0.938 63.417 63.100 -1.035 0.000 0.777 302 P CB 0.355 31.775 31.700 -0.467 0.000 0.794 303 Q N -0.508 119.046 119.800 -0.410 0.000 2.364 303 Q HA -0.129 4.213 4.340 0.002 0.000 0.207 303 Q C 2.105 177.976 176.000 -0.215 0.000 0.970 303 Q CA 1.354 56.839 55.803 -0.531 0.000 0.888 303 Q CB -0.300 28.006 28.738 -0.720 0.000 0.951 303 Q HN 0.276 nan 8.270 nan 0.000 0.469 304 Q N -1.804 117.902 119.800 -0.156 0.000 2.287 304 Q HA -0.013 4.329 4.340 0.002 0.000 0.201 304 Q C 1.162 177.195 176.000 0.054 0.000 0.946 304 Q CA 0.845 56.636 55.803 -0.019 0.000 0.868 304 Q CB 0.068 28.830 28.738 0.041 0.000 0.967 304 Q HN 0.652 nan 8.270 nan 0.000 0.516 305 Y N -1.272 119.060 120.300 0.053 0.000 2.529 305 Y HA 0.370 4.921 4.550 0.002 0.000 0.290 305 Y C -0.160 175.763 175.900 0.040 0.000 1.177 305 Y CA -0.172 57.943 58.100 0.025 0.000 1.305 305 Y CB -0.077 38.396 38.460 0.022 0.000 1.047 305 Y HN -0.162 nan 8.280 nan 0.000 0.522 306 L N 3.065 124.277 121.223 -0.019 0.000 2.276 306 L HA 0.418 4.759 4.340 0.002 0.000 0.286 306 L C -0.011 177.000 176.870 0.235 0.000 1.024 306 L CA -0.660 54.227 54.840 0.078 0.000 0.826 306 L CB 1.311 43.248 42.059 -0.203 0.000 1.211 306 L HN 0.110 nan 8.230 nan 0.000 0.422 307 R N 5.395 126.050 120.500 0.258 0.000 2.248 307 R HA 0.296 4.638 4.340 0.002 0.000 0.328 307 R C -2.372 174.103 176.300 0.291 0.000 1.067 307 R CA -1.450 54.792 56.100 0.237 0.000 0.924 307 R CB 0.823 31.204 30.300 0.135 0.000 1.013 307 R HN 0.229 nan 8.270 nan 0.000 0.454 308 P HA -0.068 nan 4.420 nan 0.000 0.264 308 P C -1.182 176.114 177.300 -0.007 0.000 1.193 308 P CA -0.032 63.101 63.100 0.055 0.000 0.763 308 P CB 0.836 32.576 31.700 0.066 0.000 0.810 309 V N -0.064 119.803 119.914 -0.079 0.000 2.888 309 V HA 0.580 4.701 4.120 0.002 0.000 0.309 309 V C -0.353 175.702 176.094 -0.065 0.000 1.114 309 V CA -1.348 60.929 62.300 -0.039 0.000 0.940 309 V CB 2.072 33.894 31.823 -0.003 0.000 1.021 309 V HN 0.207 nan 8.190 nan 0.000 0.426 310 E N 2.315 122.494 120.200 -0.036 0.000 2.398 310 E HA 0.185 4.536 4.350 0.002 0.000 0.263 310 E C -0.120 176.460 176.600 -0.034 0.000 1.046 310 E CA 0.153 56.534 56.400 -0.032 0.000 0.908 310 E CB 0.782 30.473 29.700 -0.014 0.000 0.963 310 E HN 0.893 nan 8.360 nan 0.000 0.431 311 D N 2.276 122.655 120.400 -0.035 0.000 2.400 311 D HA -0.061 4.580 4.640 0.002 0.000 0.238 311 D C 0.997 177.284 176.300 -0.021 0.000 1.157 311 D CA -0.022 53.959 54.000 -0.032 0.000 0.889 311 D CB 1.092 41.875 40.800 -0.029 0.000 1.199 311 D HN 0.259 nan 8.370 nan 0.000 0.436 312 V N 2.921 122.823 119.914 -0.019 0.000 2.380 312 V HA -0.230 3.891 4.120 0.002 0.000 0.251 312 V C 1.873 177.960 176.094 -0.011 0.000 1.063 312 V CA 2.380 64.672 62.300 -0.013 0.000 1.055 312 V CB -0.712 31.104 31.823 -0.012 0.000 0.657 312 V HN 0.689 nan 8.190 nan 0.000 0.455 313 A N -0.537 122.275 122.820 -0.013 0.000 2.507 313 A HA 0.310 4.631 4.320 0.002 0.000 0.270 313 A C 1.420 178.998 177.584 -0.010 0.000 1.318 313 A CA 0.796 52.827 52.037 -0.011 0.000 0.924 313 A CB -0.721 18.273 19.000 -0.011 0.000 1.061 313 A HN 0.972 nan 8.150 nan 0.000 0.516 314 T N -2.086 112.461 114.554 -0.011 0.000 4.107 314 T HA -0.296 4.055 4.350 0.002 0.000 0.332 314 T C 0.747 175.442 174.700 -0.009 0.000 0.795 314 T CA 1.109 63.203 62.100 -0.010 0.000 1.900 314 T CB -2.965 65.899 68.868 -0.007 0.000 1.940 314 T HN 1.836 nan 8.240 nan 0.000 0.832 315 S N 0.042 115.736 115.700 -0.010 0.000 2.641 315 S HA 0.177 4.648 4.470 0.002 0.000 0.251 315 S C 0.993 175.590 174.600 -0.006 0.000 1.332 315 S CA 0.097 58.292 58.200 -0.008 0.000 0.968 315 S CB 0.472 63.667 63.200 -0.008 0.000 0.987 315 S HN 0.608 nan 8.310 nan 0.000 0.587 316 Q N 0.193 119.992 119.800 -0.002 0.000 2.322 316 Q HA 0.149 4.491 4.340 0.002 0.000 0.203 316 Q C -0.642 175.366 176.000 0.013 0.000 0.923 316 Q CA -0.101 55.703 55.803 0.002 0.000 0.949 316 Q CB 0.032 28.771 28.738 0.002 0.000 1.039 316 Q HN 0.586 nan 8.270 nan 0.000 0.496 317 D N 0.784 121.191 120.400 0.013 0.000 2.344 317 D HA 0.065 4.706 4.640 0.002 0.000 0.244 317 D C -0.572 175.743 176.300 0.026 0.000 1.134 317 D CA 0.177 54.197 54.000 0.034 0.000 0.930 317 D CB 0.781 41.593 40.800 0.020 0.000 1.175 317 D HN -0.067 nan 8.370 nan 0.000 0.437 318 D N 0.538 120.985 120.400 0.078 0.000 2.373 318 D HA 0.258 4.899 4.640 0.002 0.000 0.227 318 D C -0.496 175.776 176.300 -0.046 0.000 1.091 318 D CA -0.169 53.846 54.000 0.024 0.000 0.840 318 D CB 0.554 41.466 40.800 0.187 0.000 1.060 318 D HN 0.163 nan 8.370 nan 0.000 0.502 319 c N 2.858 121.257 118.600 -0.336 0.000 2.529 319 c HA 0.719 5.290 4.570 0.002 0.000 0.329 319 c C -0.670 173.058 174.090 -0.603 0.000 1.194 319 c CA -0.795 55.363 56.329 -0.286 0.000 1.779 319 c CB 0.189 42.621 42.510 -0.129 0.000 2.322 319 c HN 0.535 nan 8.230 nan 0.000 0.500 320 Y N -0.447 119.919 120.300 0.109 0.000 2.625 320 Y HA 0.600 5.151 4.550 0.002 0.000 0.338 320 Y C -0.153 175.849 175.900 0.171 0.000 1.123 320 Y CA -1.126 57.060 58.100 0.144 0.000 1.046 320 Y CB 1.107 39.676 38.460 0.182 0.000 1.299 320 Y HN 0.446 nan 8.280 nan 0.000 0.464 321 K N 0.745 121.343 120.400 0.330 0.000 2.267 321 K HA 0.437 4.758 4.320 0.002 0.000 0.246 321 K C -1.614 175.105 176.600 0.199 0.000 0.954 321 K CA -0.989 55.437 56.287 0.231 0.000 0.824 321 K CB 2.077 34.651 32.500 0.123 0.000 1.167 321 K HN 0.552 nan 8.250 nan 0.000 0.431 322 F N 2.012 121.806 119.950 -0.260 0.000 2.466 322 F HA 0.188 4.716 4.527 0.002 0.000 0.363 322 F C 0.432 176.189 175.800 -0.072 0.000 1.109 322 F CA -0.663 57.134 58.000 -0.338 0.000 1.161 322 F CB 0.399 38.814 39.000 -0.974 0.000 1.117 322 F HN 0.603 nan 8.300 nan 0.000 0.539 323 A N 7.960 130.654 122.820 -0.210 0.000 2.503 323 A HA 0.372 4.693 4.320 0.002 0.000 0.263 323 A C 0.143 177.533 177.584 -0.323 0.000 1.360 323 A CA -0.132 51.793 52.037 -0.187 0.000 0.969 323 A CB -1.233 17.755 19.000 -0.019 0.000 1.000 323 A HN 0.630 nan 8.150 nan 0.000 0.530 324 I N 0.907 121.049 120.570 -0.713 0.000 2.466 324 I HA 0.403 4.574 4.170 0.002 0.000 0.289 324 I C -0.082 175.944 176.117 -0.152 0.000 1.026 324 I CA -0.364 60.655 61.300 -0.468 0.000 1.078 324 I CB 2.338 39.957 38.000 -0.635 0.000 1.249 324 I HN 0.306 nan 8.210 nan 0.000 0.429 325 S N 4.455 120.119 115.700 -0.059 0.000 2.651 325 S HA 0.526 4.997 4.470 0.002 0.000 0.279 325 S C -0.910 173.363 174.600 -0.546 0.000 1.148 325 S CA -0.997 57.029 58.200 -0.290 0.000 0.837 325 S CB 1.895 64.969 63.200 -0.211 0.000 1.138 325 S HN 0.645 nan 8.310 nan 0.000 0.478 326 Q N 0.495 119.660 119.800 -1.059 0.000 2.382 326 Q HA 0.720 5.061 4.340 0.002 0.000 0.229 326 Q C -0.382 175.450 176.000 -0.280 0.000 1.006 326 Q CA -0.621 54.772 55.803 -0.683 0.000 0.916 326 Q CB 0.900 29.209 28.738 -0.715 0.000 1.235 326 Q HN 0.645 nan 8.270 nan 0.000 0.512 327 S N -0.584 115.029 115.700 -0.145 0.000 2.556 327 S HA 0.374 4.845 4.470 0.002 0.000 0.271 327 S C -0.548 174.009 174.600 -0.072 0.000 1.135 327 S CA -0.221 57.920 58.200 -0.099 0.000 0.858 327 S CB 1.714 64.864 63.200 -0.083 0.000 1.114 327 S HN 0.735 nan 8.310 nan 0.000 0.468 328 S N 0.735 116.388 115.700 -0.079 0.000 2.629 328 S HA 0.181 4.652 4.470 0.002 0.000 0.236 328 S C 0.557 175.074 174.600 -0.139 0.000 1.010 328 S CA 0.351 58.503 58.200 -0.081 0.000 0.981 328 S CB -0.064 63.107 63.200 -0.048 0.000 0.919 328 S HN 0.935 nan 8.310 nan 0.000 0.514 329 T N -1.618 112.848 114.554 -0.146 0.000 3.487 329 T HA 0.634 4.986 4.350 0.002 0.000 0.287 329 T C 0.782 175.358 174.700 -0.207 0.000 1.004 329 T CA -0.001 61.991 62.100 -0.181 0.000 0.977 329 T CB 0.012 68.795 68.868 -0.142 0.000 1.180 329 T HN 1.240 nan 8.240 nan 0.000 0.490 330 G N 1.198 109.875 108.800 -0.205 0.000 2.728 330 G HA2 -0.065 3.896 3.960 0.002 0.000 0.294 330 G HA3 -0.065 3.896 3.960 0.002 0.000 0.294 330 G C -0.430 174.416 174.900 -0.090 0.000 1.342 330 G CA -0.630 44.376 45.100 -0.156 0.000 0.866 330 G HN 0.553 nan 8.290 nan 0.000 0.534 331 T N 0.052 114.578 114.554 -0.047 0.000 2.869 331 T HA 0.511 4.862 4.350 0.002 0.000 0.295 331 T C 0.284 174.959 174.700 -0.043 0.000 0.987 331 T CA 0.078 62.166 62.100 -0.021 0.000 1.109 331 T CB 1.429 70.305 68.868 0.013 0.000 0.932 331 T HN 1.123 nan 8.240 nan 0.000 0.518 332 V N 4.838 124.735 119.914 -0.029 0.000 2.409 332 V HA 0.321 4.442 4.120 0.002 0.000 0.290 332 V C -0.099 176.006 176.094 0.018 0.000 1.017 332 V CA -0.687 61.602 62.300 -0.018 0.000 0.841 332 V CB 1.448 33.253 31.823 -0.030 0.000 1.003 332 V HN 0.901 nan 8.190 nan 0.000 0.426 333 M N 4.597 124.226 119.600 0.048 0.000 2.497 333 M HA 0.385 4.866 4.480 0.002 0.000 0.336 333 M C 0.969 177.331 176.300 0.103 0.000 1.378 333 M CA 0.182 55.528 55.300 0.077 0.000 1.375 333 M CB 0.521 33.181 32.600 0.100 0.000 1.337 333 M HN 0.811 nan 8.290 nan 0.000 0.461 334 G N 0.913 109.764 108.800 0.086 0.000 2.510 334 G HA2 0.486 4.447 3.960 0.002 0.000 0.280 334 G HA3 0.486 4.447 3.960 0.002 0.000 0.280 334 G C 0.900 175.870 174.900 0.117 0.000 1.386 334 G CA 0.000 45.156 45.100 0.092 0.000 1.047 334 G HN 0.721 nan 8.290 nan 0.000 0.527 335 A N -1.061 121.830 122.820 0.120 0.000 1.892 335 A HA -0.108 4.214 4.320 0.002 0.000 0.218 335 A C 2.615 180.281 177.584 0.137 0.000 1.188 335 A CA 3.406 55.531 52.037 0.146 0.000 0.631 335 A CB -1.124 18.003 19.000 0.212 0.000 0.822 335 A HN 1.364 nan 8.150 nan 0.000 0.447 336 V N -2.269 117.719 119.914 0.123 0.000 2.594 336 V HA -0.171 3.950 4.120 0.002 0.000 0.253 336 V C 2.080 178.253 176.094 0.131 0.000 1.069 336 V CA 1.706 64.075 62.300 0.115 0.000 1.082 336 V CB -0.872 31.012 31.823 0.101 0.000 0.680 336 V HN 0.418 nan 8.190 nan 0.000 0.469 337 I N -0.061 120.605 120.570 0.160 0.000 2.333 337 I HA -0.036 4.135 4.170 0.002 0.000 0.246 337 I C 2.636 178.951 176.117 0.331 0.000 1.106 337 I CA 1.622 63.068 61.300 0.242 0.000 1.411 337 I CB -0.987 37.143 38.000 0.216 0.000 1.082 337 I HN 0.321 nan 8.210 nan 0.000 0.420 338 M N 0.073 119.821 119.600 0.247 0.000 2.358 338 M HA -0.171 4.310 4.480 0.002 0.000 0.264 338 M C 1.837 178.213 176.300 0.126 0.000 1.064 338 M CA 1.324 56.764 55.300 0.233 0.000 1.093 338 M CB -0.472 32.205 32.600 0.129 0.000 1.401 338 M HN 0.205 nan 8.290 nan 0.000 0.440 339 E N 0.112 120.345 120.200 0.054 0.000 2.338 339 E HA -0.102 4.250 4.350 0.002 0.000 0.197 339 E C 1.978 178.526 176.600 -0.088 0.000 1.007 339 E CA 0.785 57.173 56.400 -0.020 0.000 0.849 339 E CB -0.116 29.590 29.700 0.010 0.000 0.774 339 E HN 0.612 nan 8.360 nan 0.000 0.506 340 G N -0.220 108.442 108.800 -0.231 0.000 2.777 340 G HA2 0.051 4.012 3.960 0.002 0.000 0.211 340 G HA3 0.051 4.012 3.960 0.002 0.000 0.211 340 G C 0.138 174.353 174.900 -1.141 0.000 1.149 340 G CA 0.041 44.689 45.100 -0.753 0.000 0.785 340 G HN 0.005 nan 8.290 nan 0.000 0.536 341 F N -2.437 117.542 119.950 0.049 0.000 2.629 341 F HA 0.488 5.016 4.527 0.002 0.000 0.316 341 F C -0.985 174.863 175.800 0.080 0.000 1.081 341 F CA -1.921 56.118 58.000 0.066 0.000 0.954 341 F CB 1.255 40.338 39.000 0.137 0.000 1.337 341 F HN -0.115 nan 8.300 nan 0.000 0.474 342 Y N 2.134 122.493 120.300 0.097 0.000 2.350 342 Y HA 0.653 5.204 4.550 0.002 0.000 0.340 342 Y C -0.969 174.806 175.900 -0.207 0.000 1.006 342 Y CA -1.616 56.456 58.100 -0.045 0.000 1.166 342 Y CB 0.798 39.231 38.460 -0.044 0.000 1.168 342 Y HN 0.317 nan 8.280 nan 0.000 0.502 343 V N 7.394 127.056 119.914 -0.420 0.000 2.384 343 V HA 0.349 4.470 4.120 0.002 0.000 0.287 343 V C -0.570 174.980 176.094 -0.907 0.000 1.020 343 V CA -1.058 60.753 62.300 -0.815 0.000 0.850 343 V CB 1.280 32.648 31.823 -0.758 0.000 0.987 343 V HN 0.549 nan 8.190 nan 0.000 0.436 344 V N 5.689 125.000 119.914 -1.005 0.000 2.333 344 V HA 0.389 4.510 4.120 0.002 0.000 0.274 344 V C -0.334 175.311 176.094 -0.748 0.000 1.028 344 V CA -0.218 61.626 62.300 -0.759 0.000 0.851 344 V CB 0.849 32.331 31.823 -0.567 0.000 1.000 344 V HN 0.720 nan 8.190 nan 0.000 0.456 345 F N 3.009 122.467 119.950 -0.820 0.000 2.451 345 F HA 0.266 4.794 4.527 0.002 0.000 0.356 345 F C 0.848 176.321 175.800 -0.545 0.000 1.178 345 F CA -0.402 57.068 58.000 -0.883 0.000 1.210 345 F CB 0.414 38.346 39.000 -1.781 0.000 1.504 345 F HN 0.418 nan 8.300 nan 0.000 0.598 346 D N 3.065 123.379 120.400 -0.144 0.000 2.517 346 D HA 0.099 4.740 4.640 0.002 0.000 0.220 346 D C 1.399 177.739 176.300 0.067 0.000 1.158 346 D CA 0.076 54.054 54.000 -0.036 0.000 0.992 346 D CB 0.266 41.041 40.800 -0.043 0.000 1.058 346 D HN 0.441 nan 8.370 nan 0.000 0.516 347 R N 1.673 122.251 120.500 0.131 0.000 2.091 347 R HA -0.132 4.209 4.340 0.002 0.000 0.238 347 R C 2.153 178.573 176.300 0.201 0.000 1.136 347 R CA 1.518 57.779 56.100 0.269 0.000 0.959 347 R CB -0.121 30.374 30.300 0.326 0.000 0.856 347 R HN 0.367 nan 8.270 nan 0.000 0.437 348 A N 1.348 124.255 122.820 0.146 0.000 1.917 348 A HA -0.180 4.141 4.320 0.002 0.000 0.219 348 A C 1.787 179.406 177.584 0.058 0.000 1.182 348 A CA 1.447 53.545 52.037 0.102 0.000 0.633 348 A CB -0.288 18.760 19.000 0.079 0.000 0.819 348 A HN 0.246 nan 8.150 nan 0.000 0.448 349 R N -1.459 119.056 120.500 0.024 0.000 2.427 349 R HA 0.198 4.539 4.340 0.002 0.000 0.262 349 R C 0.013 176.320 176.300 0.012 0.000 0.943 349 R CA 0.253 56.343 56.100 -0.016 0.000 1.081 349 R CB 0.010 30.249 30.300 -0.102 0.000 1.166 349 R HN 0.512 nan 8.270 nan 0.000 0.534 350 K N 2.047 122.490 120.400 0.073 0.000 3.278 350 K HA -0.240 4.081 4.320 0.002 0.000 0.270 350 K C -0.998 175.668 176.600 0.110 0.000 0.955 350 K CA 0.829 57.182 56.287 0.110 0.000 0.723 350 K CB -0.654 31.887 32.500 0.068 0.000 1.382 350 K HN 0.463 nan 8.250 nan 0.000 0.461 351 R N -0.106 120.459 120.500 0.108 0.000 2.734 351 R HA 0.629 4.970 4.340 0.002 0.000 0.271 351 R C -0.932 175.440 176.300 0.120 0.000 1.021 351 R CA -1.181 54.996 56.100 0.128 0.000 0.893 351 R CB 1.153 31.498 30.300 0.074 0.000 1.244 351 R HN 0.077 nan 8.270 nan 0.000 0.464 352 I N 0.989 121.642 120.570 0.139 0.000 2.465 352 I HA 0.467 4.639 4.170 0.002 0.000 0.291 352 I C -0.042 176.037 176.117 -0.063 0.000 1.014 352 I CA -0.992 60.242 61.300 -0.111 0.000 1.093 352 I CB 2.317 40.175 38.000 -0.238 0.000 1.267 352 I HN 0.887 nan 8.210 nan 0.000 0.431 353 G N 5.188 113.723 108.800 -0.440 0.000 2.400 353 G HA2 0.727 4.688 3.960 0.002 0.000 0.333 353 G HA3 0.727 4.688 3.960 0.002 0.000 0.333 353 G C -1.377 173.024 174.900 -0.831 0.000 1.143 353 G CA -0.227 44.368 45.100 -0.842 0.000 0.914 353 G HN 0.322 nan 8.290 nan 0.000 0.480 354 F N 0.469 120.063 119.950 -0.592 0.000 2.540 354 F HA 0.747 5.275 4.527 0.002 0.000 0.317 354 F C 0.391 175.996 175.800 -0.324 0.000 1.104 354 F CA -0.616 57.144 58.000 -0.400 0.000 0.913 354 F CB 2.749 41.557 39.000 -0.320 0.000 1.170 354 F HN 0.715 nan 8.300 nan 0.000 0.450 355 A N 1.581 124.407 122.820 0.011 0.000 2.572 355 A HA 0.730 5.051 4.320 0.002 0.000 0.295 355 A C -1.388 176.376 177.584 0.299 0.000 1.072 355 A CA -0.843 51.233 52.037 0.066 0.000 0.691 355 A CB 1.140 19.990 19.000 -0.250 0.000 1.291 355 A HN 0.464 nan 8.150 nan 0.000 0.404 356 V N 1.804 121.882 119.914 0.274 0.000 2.557 356 V HA 0.196 4.317 4.120 0.002 0.000 0.301 356 V C 1.226 177.408 176.094 0.147 0.000 1.026 356 V CA 0.617 63.003 62.300 0.144 0.000 1.137 356 V CB 1.095 32.941 31.823 0.038 0.000 0.917 356 V HN 0.944 nan 8.190 nan 0.000 0.484 357 S N 4.187 119.912 115.700 0.042 0.000 2.548 357 S HA 0.398 4.869 4.470 0.002 0.000 0.277 357 S C 1.241 175.941 174.600 0.166 0.000 1.315 357 S CA -0.153 58.115 58.200 0.113 0.000 1.050 357 S CB 1.324 64.557 63.200 0.056 0.000 0.918 357 S HN 0.988 nan 8.310 nan 0.000 0.497 358 A N 3.075 125.946 122.820 0.086 0.000 2.168 358 A HA 0.012 4.333 4.320 0.002 0.000 0.215 358 A C 1.773 179.376 177.584 0.032 0.000 1.152 358 A CA 1.063 53.130 52.037 0.051 0.000 0.716 358 A CB -1.052 17.933 19.000 -0.026 0.000 0.794 358 A HN 1.244 nan 8.150 nan 0.000 0.465 359 c N -0.783 117.835 118.600 0.030 0.000 2.994 359 c HA 0.381 4.952 4.570 0.002 0.000 0.284 359 c C 0.763 174.846 174.090 -0.012 0.000 1.404 359 c CA -0.389 55.931 56.329 -0.016 0.000 1.775 359 c CB -1.929 40.559 42.510 -0.036 0.000 2.458 359 c HN 0.650 nan 8.230 nan 0.000 0.593 360 H N 0.514 119.551 119.070 -0.055 0.000 2.629 360 H HA 0.525 5.082 4.556 0.002 0.000 0.357 360 H C -0.749 174.555 175.328 -0.039 0.000 1.121 360 H CA -0.087 55.910 56.048 -0.085 0.000 1.406 360 H CB 0.940 30.605 29.762 -0.161 0.000 1.456 360 H HN 0.169 nan 8.280 nan 0.000 0.579 361 V N 5.921 125.735 119.914 -0.167 0.000 2.583 361 V HA 0.200 4.321 4.120 0.002 0.000 0.287 361 V C 0.644 176.562 176.094 -0.292 0.000 1.051 361 V CA -0.004 62.119 62.300 -0.295 0.000 1.010 361 V CB 0.494 32.180 31.823 -0.229 0.000 0.988 361 V HN 1.064 nan 8.190 nan 0.000 0.478 362 H N 2.349 121.173 119.070 -0.411 0.000 3.054 362 H HA 0.627 5.184 4.556 0.002 0.000 0.271 362 H C -1.539 173.578 175.328 -0.352 0.000 1.551 362 H CA -0.784 55.048 56.048 -0.360 0.000 1.196 362 H CB 1.647 31.254 29.762 -0.258 0.000 1.867 362 H HN 0.637 nan 8.280 nan 0.000 0.637 363 D N -1.248 119.091 120.400 -0.102 0.000 2.727 363 D HA 0.089 4.730 4.640 0.002 0.000 0.264 363 D C 0.953 177.214 176.300 -0.065 0.000 1.101 363 D CA -0.570 53.330 54.000 -0.167 0.000 1.122 363 D CB 0.963 41.683 40.800 -0.134 0.000 1.390 363 D HN 0.629 nan 8.370 nan 0.000 0.606 364 E N -0.318 119.700 120.200 -0.304 0.000 2.511 364 E HA -0.039 4.312 4.350 0.002 0.000 0.196 364 E C 0.625 176.956 176.600 -0.449 0.000 1.066 364 E CA 0.545 56.708 56.400 -0.396 0.000 0.871 364 E CB -0.392 28.978 29.700 -0.550 0.000 0.863 364 E HN 0.582 nan 8.360 nan 0.000 0.520 365 F N 0.749 120.733 119.950 0.057 0.000 2.622 365 F HA 0.336 4.864 4.527 0.002 0.000 0.288 365 F C 1.339 177.164 175.800 0.042 0.000 1.120 365 F CA -0.238 57.791 58.000 0.048 0.000 1.423 365 F CB 0.553 39.585 39.000 0.053 0.000 1.127 365 F HN -0.221 nan 8.300 nan 0.000 0.588 366 R N -0.786 119.820 120.500 0.176 0.000 2.774 366 R HA 0.563 4.905 4.340 0.002 0.000 0.272 366 R C -1.031 175.292 176.300 0.038 0.000 1.000 366 R CA -0.606 55.560 56.100 0.111 0.000 0.906 366 R CB 2.219 32.598 30.300 0.131 0.000 1.227 366 R HN -0.201 nan 8.270 nan 0.000 0.468 367 T N -0.273 114.283 114.554 0.003 0.000 2.883 367 T HA 0.652 5.003 4.350 0.002 0.000 0.296 367 T C -0.845 173.854 174.700 -0.001 0.000 1.117 367 T CA -0.379 61.711 62.100 -0.016 0.000 1.006 367 T CB 1.633 70.407 68.868 -0.156 0.000 1.191 367 T HN 0.675 nan 8.240 nan 0.000 0.508 368 A N 1.470 124.218 122.820 -0.119 0.000 2.386 368 A HA 0.800 5.121 4.320 0.002 0.000 0.246 368 A C 0.358 177.844 177.584 -0.164 0.000 1.089 368 A CA 0.194 52.052 52.037 -0.298 0.000 0.790 368 A CB -0.340 18.155 19.000 -0.843 0.000 1.042 368 A HN 1.506 nan 8.150 nan 0.000 0.497 369 A N -0.632 122.198 122.820 0.017 0.000 2.606 369 A HA 0.653 4.974 4.320 0.002 0.000 0.293 369 A C -1.389 176.277 177.584 0.137 0.000 1.082 369 A CA -0.383 51.690 52.037 0.060 0.000 0.685 369 A CB 1.384 20.398 19.000 0.023 0.000 1.284 369 A HN 1.457 nan 8.150 nan 0.000 0.408 370 V N 1.560 121.513 119.914 0.065 0.000 2.488 370 V HA 0.516 4.637 4.120 0.002 0.000 0.293 370 V C -0.684 175.308 176.094 -0.170 0.000 1.027 370 V CA -0.254 62.029 62.300 -0.029 0.000 0.862 370 V CB 1.286 33.150 31.823 0.069 0.000 1.008 370 V HN 0.951 nan 8.190 nan 0.000 0.428 371 E N 2.354 122.359 120.200 -0.326 0.000 2.367 371 E HA 0.871 5.223 4.350 0.002 0.000 0.273 371 E C -0.076 176.057 176.600 -0.778 0.000 0.903 371 E CA -0.716 55.436 56.400 -0.414 0.000 0.764 371 E CB 3.004 32.620 29.700 -0.141 0.000 1.252 371 E HN 0.853 nan 8.360 nan 0.000 0.446 372 G N 1.315 109.506 108.800 -1.015 0.000 2.488 372 G HA2 0.477 4.438 3.960 0.002 0.000 0.301 372 G HA3 0.477 4.438 3.960 0.002 0.000 0.301 372 G C -2.956 171.575 174.900 -0.615 0.000 1.339 372 G CA -0.756 43.589 45.100 -1.258 0.000 0.803 372 G HN 0.378 nan 8.290 nan 0.000 0.482 373 P HA 0.761 nan 4.420 nan 0.000 0.287 373 P C -1.610 175.406 177.300 -0.474 0.000 1.279 373 P CA -0.566 62.377 63.100 -0.261 0.000 0.867 373 P CB 1.765 33.565 31.700 0.167 0.000 1.127 374 F N -0.893 119.091 119.950 0.058 0.000 2.551 374 F HA 0.287 4.815 4.527 0.002 0.000 0.316 374 F C 0.209 176.054 175.800 0.075 0.000 1.089 374 F CA -1.165 56.880 58.000 0.074 0.000 0.915 374 F CB 2.089 41.164 39.000 0.125 0.000 1.186 374 F HN -0.078 nan 8.300 nan 0.000 0.456 375 V N 2.417 122.477 119.914 0.244 0.000 2.405 375 V HA 0.280 4.401 4.120 0.002 0.000 0.264 375 V C -0.251 175.917 176.094 0.122 0.000 1.048 375 V CA 0.005 62.396 62.300 0.151 0.000 0.966 375 V CB 0.356 32.242 31.823 0.105 0.000 1.015 375 V HN 0.798 nan 8.190 nan 0.000 0.477 376 T N 6.685 121.302 114.554 0.105 0.000 2.841 376 T HA 0.644 4.995 4.350 0.002 0.000 0.285 376 T C -0.367 174.361 174.700 0.046 0.000 0.991 376 T CA -0.501 61.634 62.100 0.058 0.000 0.966 376 T CB 1.389 70.291 68.868 0.056 0.000 0.962 376 T HN 0.299 nan 8.240 nan 0.000 0.438 377 L N 2.081 123.319 121.223 0.025 0.000 2.344 377 L HA 0.473 4.814 4.340 0.002 0.000 0.272 377 L C 0.091 176.971 176.870 0.016 0.000 1.035 377 L CA -0.897 53.956 54.840 0.023 0.000 0.807 377 L CB 0.601 42.669 42.059 0.015 0.000 1.237 377 L HN 0.644 nan 8.230 nan 0.000 0.442 378 D N 1.352 121.763 120.400 0.018 0.000 2.751 378 D HA -0.222 4.419 4.640 0.002 0.000 0.233 378 D C 1.147 177.458 176.300 0.019 0.000 1.149 378 D CA 0.822 54.831 54.000 0.015 0.000 0.682 378 D CB -0.580 40.222 40.800 0.005 0.000 1.068 378 D HN 0.600 nan 8.370 nan 0.000 0.429 379 M N -0.559 119.058 119.600 0.029 0.000 2.108 379 M HA -0.229 4.252 4.480 0.002 0.000 0.261 379 M C 2.121 178.444 176.300 0.039 0.000 1.066 379 M CA 1.841 57.162 55.300 0.035 0.000 1.107 379 M CB -0.176 32.451 32.600 0.045 0.000 1.356 379 M HN -0.024 nan 8.290 nan 0.000 0.406 380 E N 0.922 121.145 120.200 0.038 0.000 2.267 380 E HA -0.208 4.143 4.350 0.002 0.000 0.197 380 E C 1.328 177.948 176.600 0.034 0.000 0.998 380 E CA 1.308 57.732 56.400 0.039 0.000 0.830 380 E CB -0.359 29.360 29.700 0.031 0.000 0.751 380 E HN 0.361 nan 8.360 nan 0.000 0.491 381 D N -0.820 119.594 120.400 0.024 0.000 2.265 381 D HA -0.141 4.501 4.640 0.002 0.000 0.208 381 D C 1.431 177.749 176.300 0.030 0.000 0.977 381 D CA 1.007 55.017 54.000 0.017 0.000 0.871 381 D CB -0.200 40.603 40.800 0.005 0.000 0.925 381 D HN 0.330 nan 8.370 nan 0.000 0.485 382 c N 0.532 119.156 118.600 0.041 0.000 2.448 382 c HA 0.144 4.715 4.570 0.002 0.000 0.280 382 c C 1.644 175.796 174.090 0.103 0.000 1.398 382 c CA -0.192 56.172 56.329 0.058 0.000 1.774 382 c CB -1.037 41.512 42.510 0.064 0.000 1.888 382 c HN 0.204 nan 8.230 nan 0.000 0.519 383 G N -0.876 107.984 108.800 0.101 0.000 2.442 383 G HA2 0.348 4.310 3.960 0.002 0.000 0.249 383 G HA3 0.348 4.310 3.960 0.002 0.000 0.249 383 G C -0.908 174.096 174.900 0.173 0.000 1.263 383 G CA 0.058 45.240 45.100 0.137 0.000 0.846 383 G HN 0.439 nan 8.290 nan 0.000 0.555 384 Y N 2.640 122.998 120.300 0.097 0.000 2.308 384 Y HA 0.363 4.914 4.550 0.002 0.000 0.329 384 Y C 0.386 176.339 175.900 0.089 0.000 1.111 384 Y CA -0.886 57.280 58.100 0.109 0.000 1.179 384 Y CB 0.889 39.452 38.460 0.171 0.000 1.201 384 Y HN 0.485 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.326 118.700 -0.623 0.000 1.763 385 N HA 0.000 4.741 4.740 0.002 0.000 0.220 385 N CA 0.000 52.792 53.050 -0.430 0.000 0.885 385 N CB 0.000 38.325 38.487 -0.270 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667