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 1xn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE 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 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.444 56.400 0.074 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.623 121.266 119.600 0.072 0.000 2.382 2 M HA 0.249 4.730 4.480 0.002 0.000 0.247 2 M C 0.219 176.543 176.300 0.041 0.000 1.104 2 M CA 0.054 55.399 55.300 0.075 0.000 1.030 2 M CB 1.352 34.003 32.600 0.085 0.000 1.424 2 M HN -0.112 nan 8.290 nan 0.000 0.486 3 V N 2.652 122.578 119.914 0.020 0.000 2.655 3 V HA -0.051 4.070 4.120 0.002 0.000 0.300 3 V C 0.205 176.279 176.094 -0.033 0.000 1.044 3 V CA 0.428 62.723 62.300 -0.008 0.000 1.095 3 V CB 0.398 32.211 31.823 -0.018 0.000 0.952 3 V HN 0.528 nan 8.190 nan 0.000 0.485 4 D N 3.035 123.410 120.400 -0.043 0.000 2.800 4 D HA -0.162 4.479 4.640 0.002 0.000 0.232 4 D C 0.792 177.035 176.300 -0.094 0.000 1.137 4 D CA 1.186 55.147 54.000 -0.065 0.000 0.718 4 D CB -1.025 39.734 40.800 -0.069 0.000 1.084 4 D HN 0.925 nan 8.370 nan 0.000 0.432 5 N N -0.100 118.559 118.700 -0.069 0.000 2.280 5 N HA 0.020 4.760 4.740 0.002 0.000 0.192 5 N C 0.419 175.886 175.510 -0.072 0.000 1.109 5 N CA 0.082 53.085 53.050 -0.077 0.000 0.855 5 N CB 0.269 38.765 38.487 0.016 0.000 0.974 5 N HN 0.342 nan 8.380 nan 0.000 0.482 6 L N 0.080 121.253 121.223 -0.084 0.000 2.334 6 L HA 0.574 4.915 4.340 0.002 0.000 0.272 6 L C 0.303 177.068 176.870 -0.176 0.000 1.020 6 L CA -0.891 53.880 54.840 -0.115 0.000 0.812 6 L CB 1.645 43.677 42.059 -0.045 0.000 1.264 6 L HN -0.066 nan 8.230 nan 0.000 0.439 7 R N 0.187 120.446 120.500 -0.402 0.000 2.799 7 R HA 0.814 5.155 4.340 0.002 0.000 0.270 7 R C -0.575 175.366 176.300 -0.598 0.000 1.010 7 R CA -0.550 55.261 56.100 -0.482 0.000 0.916 7 R CB 2.361 32.297 30.300 -0.606 0.000 1.228 7 R HN 0.866 nan 8.270 nan 0.000 0.469 8 G N 0.968 109.555 108.800 -0.355 0.000 2.331 8 G HA2 0.002 3.962 3.960 0.002 0.000 0.479 8 G HA3 0.002 3.962 3.960 0.002 0.000 0.479 8 G C -1.771 172.734 174.900 -0.658 0.000 1.262 8 G CA -0.534 44.339 45.100 -0.378 0.000 1.029 8 G HN 0.692 nan 8.290 nan 0.000 0.487 9 K N -2.350 117.530 120.400 -0.866 0.000 2.579 9 K HA 0.711 5.032 4.320 0.002 0.000 0.284 9 K C 1.212 177.481 176.600 -0.551 0.000 0.990 9 K CA 0.063 55.938 56.287 -0.686 0.000 0.880 9 K CB 1.281 33.628 32.500 -0.255 0.000 1.488 9 K HN 1.290 nan 8.250 nan 0.000 0.425 10 S N -0.136 115.484 115.700 -0.133 0.000 2.399 10 S HA -0.125 4.346 4.470 0.002 0.000 0.231 10 S C 1.855 176.464 174.600 0.016 0.000 1.022 10 S CA 1.307 59.548 58.200 0.068 0.000 0.983 10 S CB -0.837 62.449 63.200 0.143 0.000 0.803 10 S HN 0.804 nan 8.310 nan 0.000 0.480 11 G N 0.695 109.484 108.800 -0.019 0.000 2.443 11 G HA2 -0.023 3.938 3.960 0.002 0.000 0.219 11 G HA3 -0.023 3.938 3.960 0.002 0.000 0.219 11 G C 1.446 176.346 174.900 -0.001 0.000 1.131 11 G CA 0.577 45.673 45.100 -0.006 0.000 0.775 11 G HN 0.662 nan 8.290 nan 0.000 0.547 12 Q N -1.015 118.780 119.800 -0.008 0.000 2.214 12 Q HA 0.396 4.737 4.340 0.002 0.000 0.229 12 Q C 0.748 176.877 176.000 0.214 0.000 0.835 12 Q CA 0.196 56.044 55.803 0.076 0.000 0.953 12 Q CB 1.741 30.497 28.738 0.030 0.000 1.131 12 Q HN 0.453 nan 8.270 nan 0.000 0.501 13 G N 0.661 109.484 108.800 0.039 0.000 2.629 13 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 13 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 13 G C -1.465 173.377 174.900 -0.096 0.000 1.232 13 G CA -1.007 44.107 45.100 0.023 0.000 0.803 13 G HN 0.105 nan 8.290 nan 0.000 0.638 14 Y N 0.219 120.528 120.300 0.015 0.000 2.360 14 Y HA 0.686 5.237 4.550 0.002 0.000 0.337 14 Y C 0.714 176.592 175.900 -0.037 0.000 1.039 14 Y CA -0.194 57.881 58.100 -0.042 0.000 1.109 14 Y CB 1.759 40.170 38.460 -0.081 0.000 1.201 14 Y HN 0.799 nan 8.280 nan 0.000 0.458 15 Y N 0.161 120.500 120.300 0.065 0.000 2.576 15 Y HA 0.839 5.390 4.550 0.002 0.000 0.346 15 Y C -1.674 174.238 175.900 0.020 0.000 1.018 15 Y CA -1.711 56.385 58.100 -0.007 0.000 1.050 15 Y CB 1.016 39.490 38.460 0.024 0.000 1.280 15 Y HN 0.415 nan 8.280 nan 0.000 0.474 16 V N 1.481 121.487 119.914 0.154 0.000 2.823 16 V HA 0.398 4.519 4.120 0.002 0.000 0.312 16 V C -0.784 175.402 176.094 0.153 0.000 1.072 16 V CA -0.846 61.506 62.300 0.086 0.000 0.937 16 V CB 1.810 33.634 31.823 0.001 0.000 1.013 16 V HN 0.989 nan 8.190 nan 0.000 0.430 17 E N 5.085 125.375 120.200 0.150 0.000 2.313 17 E HA 0.502 4.853 4.350 0.002 0.000 0.276 17 E C -0.884 175.752 176.600 0.059 0.000 1.031 17 E CA -0.253 56.229 56.400 0.137 0.000 0.857 17 E CB 0.967 30.769 29.700 0.170 0.000 1.040 17 E HN 0.688 nan 8.360 nan 0.000 0.408 18 M N 1.727 121.348 119.600 0.036 0.000 2.664 18 M HA 0.327 4.808 4.480 0.002 0.000 0.279 18 M C -0.773 175.534 176.300 0.012 0.000 1.275 18 M CA -0.904 54.392 55.300 -0.008 0.000 0.829 18 M CB 2.556 35.125 32.600 -0.051 0.000 1.727 18 M HN 0.578 nan 8.290 nan 0.000 0.459 19 T N -0.370 114.188 114.554 0.007 0.000 2.893 19 T HA 0.839 5.190 4.350 0.002 0.000 0.293 19 T C -0.809 173.905 174.700 0.024 0.000 1.027 19 T CA -0.770 61.339 62.100 0.014 0.000 0.988 19 T CB 1.566 70.440 68.868 0.011 0.000 1.043 19 T HN 0.708 nan 8.240 nan 0.000 0.461 20 V N -0.908 119.007 119.914 0.002 0.000 2.876 20 V HA 1.006 5.127 4.120 0.002 0.000 0.312 20 V C 0.575 176.699 176.094 0.050 0.000 1.085 20 V CA 0.044 62.331 62.300 -0.022 0.000 0.945 20 V CB 0.700 32.355 31.823 -0.279 0.000 1.017 20 V HN 2.072 nan 8.190 nan 0.000 0.428 21 G N 2.643 111.513 108.800 0.115 0.000 2.782 21 G HA2 0.122 4.082 3.960 0.002 0.000 0.228 21 G HA3 0.122 4.082 3.960 0.002 0.000 0.228 21 G C -0.355 174.618 174.900 0.122 0.000 1.372 21 G CA -0.251 44.963 45.100 0.189 0.000 0.862 21 G HN 1.951 nan 8.290 nan 0.000 0.547 22 S N 2.139 117.910 115.700 0.117 0.000 2.733 22 S HA 0.700 5.171 4.470 0.002 0.000 0.294 22 S C -2.256 172.382 174.600 0.063 0.000 1.149 22 S CA -0.528 57.718 58.200 0.077 0.000 1.034 22 S CB 2.881 66.123 63.200 0.069 0.000 1.015 22 S HN 0.825 nan 8.310 nan 0.000 0.486 23 P HA 0.282 nan 4.420 nan 0.000 0.272 23 P C -2.916 174.411 177.300 0.045 0.000 1.240 23 P CA -1.612 61.510 63.100 0.037 0.000 0.791 23 P CB -0.911 30.803 31.700 0.023 0.000 0.978 24 P HA 0.061 nan 4.420 nan 0.000 0.260 24 P C -0.490 176.828 177.300 0.030 0.000 1.185 24 P CA 0.807 63.927 63.100 0.034 0.000 0.763 24 P CB -0.002 31.710 31.700 0.019 0.000 0.776 25 Q N 1.860 121.684 119.800 0.040 0.000 2.372 25 Q HA 0.270 4.611 4.340 0.002 0.000 0.259 25 Q C -0.275 175.733 176.000 0.014 0.000 0.993 25 Q CA -0.430 55.392 55.803 0.031 0.000 0.854 25 Q CB 1.014 29.796 28.738 0.074 0.000 1.231 25 Q HN 0.356 nan 8.270 nan 0.000 0.462 26 T N 3.834 118.392 114.554 0.007 0.000 2.851 26 T HA 0.434 4.785 4.350 0.002 0.000 0.298 26 T C -0.155 174.548 174.700 0.005 0.000 0.977 26 T CA -0.016 62.089 62.100 0.009 0.000 1.126 26 T CB 0.262 69.138 68.868 0.014 0.000 0.916 26 T HN 0.345 nan 8.240 nan 0.000 0.529 27 L N 3.247 124.479 121.223 0.015 0.000 2.434 27 L HA 0.449 4.790 4.340 0.002 0.000 0.260 27 L C -0.202 176.693 176.870 0.041 0.000 0.983 27 L CA -1.021 53.826 54.840 0.013 0.000 0.820 27 L CB 2.329 44.391 42.059 0.004 0.000 1.361 27 L HN 0.564 nan 8.230 nan 0.000 0.410 28 N N 2.478 121.192 118.700 0.022 0.000 2.434 28 N HA 0.530 5.271 4.740 0.002 0.000 0.272 28 N C -1.174 174.392 175.510 0.094 0.000 1.040 28 N CA -0.560 52.524 53.050 0.057 0.000 0.956 28 N CB 1.322 39.697 38.487 -0.186 0.000 1.108 28 N HN 0.243 nan 8.380 nan 0.000 0.481 29 I N 2.965 123.618 120.570 0.138 0.000 2.406 29 I HA 0.213 4.384 4.170 0.002 0.000 0.290 29 I C -0.113 175.993 176.117 -0.019 0.000 0.999 29 I CA -0.873 60.470 61.300 0.072 0.000 1.124 29 I CB 1.306 39.353 38.000 0.078 0.000 1.289 29 I HN 0.432 nan 8.210 nan 0.000 0.441 30 L N 7.641 128.690 121.223 -0.291 0.000 2.513 30 L HA 0.122 4.463 4.340 0.002 0.000 0.272 30 L C -0.194 176.512 176.870 -0.274 0.000 1.187 30 L CA 0.431 54.963 54.840 -0.513 0.000 0.895 30 L CB 0.634 41.951 42.059 -1.236 0.000 1.147 30 L HN 0.346 nan 8.230 nan 0.000 0.483 31 V N 5.338 125.147 119.914 -0.175 0.000 2.389 31 V HA 0.220 4.341 4.120 0.002 0.000 0.264 31 V C -0.306 175.698 176.094 -0.151 0.000 1.049 31 V CA -0.234 61.967 62.300 -0.165 0.000 0.932 31 V CB 0.823 32.567 31.823 -0.131 0.000 1.011 31 V HN 0.792 nan 8.190 nan 0.000 0.475 32 D N 3.330 123.642 120.400 -0.148 0.000 2.440 32 D HA 0.232 4.873 4.640 0.002 0.000 0.252 32 D C 1.108 177.380 176.300 -0.047 0.000 1.180 32 D CA -0.221 53.733 54.000 -0.077 0.000 0.894 32 D CB 1.797 42.573 40.800 -0.039 0.000 1.111 32 D HN 0.569 nan 8.370 nan 0.000 0.544 33 T N -0.162 114.367 114.554 -0.042 0.000 3.160 33 T HA 0.131 4.482 4.350 0.002 0.000 0.257 33 T C 1.531 176.361 174.700 0.215 0.000 1.147 33 T CA 0.318 62.435 62.100 0.029 0.000 1.064 33 T CB 0.183 68.934 68.868 -0.195 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.900 109.803 108.800 0.172 0.000 3.189 34 G HA2 0.434 4.394 3.960 0.002 0.000 0.225 34 G HA3 0.434 4.394 3.960 0.002 0.000 0.225 34 G C 0.309 175.348 174.900 0.231 0.000 1.159 34 G CA 0.120 45.369 45.100 0.248 0.000 0.763 34 G HN 0.779 nan 8.290 nan 0.000 0.549 35 S N -2.074 113.708 115.700 0.137 0.000 2.656 35 S HA 0.633 5.104 4.470 0.002 0.000 0.273 35 S C -0.081 174.550 174.600 0.052 0.000 1.168 35 S CA -0.256 58.004 58.200 0.099 0.000 0.817 35 S CB 1.744 65.063 63.200 0.197 0.000 1.146 35 S HN -0.055 nan 8.310 nan 0.000 0.475 36 S N 0.149 115.885 115.700 0.060 0.000 2.900 36 S HA 0.384 4.855 4.470 0.002 0.000 0.253 36 S C -0.522 174.157 174.600 0.131 0.000 1.029 36 S CA -0.444 57.794 58.200 0.063 0.000 1.096 36 S CB -0.353 62.861 63.200 0.023 0.000 1.067 36 S HN 0.674 nan 8.310 nan 0.000 0.610 37 N N 1.231 120.042 118.700 0.186 0.000 2.405 37 N HA 0.486 5.227 4.740 0.002 0.000 0.299 37 N C -1.310 174.357 175.510 0.260 0.000 1.075 37 N CA -0.458 52.738 53.050 0.244 0.000 0.884 37 N CB 1.062 39.760 38.487 0.351 0.000 1.194 37 N HN 0.288 nan 8.380 nan 0.000 0.491 38 F N 1.828 121.815 119.950 0.062 0.000 2.385 38 F HA 0.684 5.212 4.527 0.002 0.000 0.360 38 F C -0.578 175.177 175.800 -0.075 0.000 1.122 38 F CA -0.682 57.307 58.000 -0.019 0.000 1.090 38 F CB 0.390 39.399 39.000 0.015 0.000 1.150 38 F HN 0.456 nan 8.300 nan 0.000 0.472 39 A N 6.156 128.753 122.820 -0.371 0.000 2.422 39 A HA 0.713 5.034 4.320 0.002 0.000 0.302 39 A C -1.493 175.795 177.584 -0.493 0.000 1.041 39 A CA -0.570 51.103 52.037 -0.607 0.000 0.708 39 A CB 1.583 19.934 19.000 -1.082 0.000 1.257 39 A HN 0.922 nan 8.150 nan 0.000 0.414 40 V N -0.114 119.555 119.914 -0.409 0.000 2.823 40 V HA 0.926 5.047 4.120 0.002 0.000 0.312 40 V C 0.472 176.593 176.094 0.045 0.000 1.072 40 V CA -0.281 61.926 62.300 -0.154 0.000 0.937 40 V CB 1.255 32.913 31.823 -0.276 0.000 1.013 40 V HN 1.641 nan 8.190 nan 0.000 0.430 41 G N 1.758 110.676 108.800 0.197 0.000 2.305 41 G HA2 0.492 4.453 3.960 0.002 0.000 0.243 41 G HA3 0.492 4.453 3.960 0.002 0.000 0.243 41 G C 0.539 175.526 174.900 0.145 0.000 1.288 41 G CA 0.174 45.371 45.100 0.161 0.000 0.901 41 G HN 1.909 nan 8.290 nan 0.000 0.516 42 A N 1.372 124.246 122.820 0.091 0.000 2.609 42 A HA 0.782 5.103 4.320 0.002 0.000 0.286 42 A C 0.710 178.225 177.584 -0.115 0.000 1.138 42 A CA 0.738 52.840 52.037 0.108 0.000 0.960 42 A CB 0.135 19.176 19.000 0.068 0.000 1.208 42 A HN 1.901 nan 8.150 nan 0.000 0.541 43 A N 0.549 123.091 122.820 -0.463 0.000 2.604 43 A HA 0.743 5.064 4.320 0.002 0.000 0.295 43 A C -3.221 173.763 177.584 -1.000 0.000 1.067 43 A CA -1.418 50.145 52.037 -0.791 0.000 0.683 43 A CB 0.888 19.704 19.000 -0.305 0.000 1.281 43 A HN 0.040 nan 8.150 nan 0.000 0.407 44 P HA 0.121 nan 4.420 nan 0.000 0.266 44 P C -0.892 176.298 177.300 -0.185 0.000 1.193 44 P CA 0.726 63.548 63.100 -0.463 0.000 0.770 44 P CB 0.344 31.920 31.700 -0.208 0.000 0.836 45 H N 2.431 121.375 119.070 -0.210 0.000 3.038 45 H HA 0.214 4.771 4.556 0.002 0.000 0.362 45 H C -2.103 173.110 175.328 -0.192 0.000 1.167 45 H CA -1.566 54.366 56.048 -0.193 0.000 1.197 45 H CB 2.045 31.691 29.762 -0.194 0.000 1.840 45 H HN 0.060 nan 8.280 nan 0.000 0.540 46 P HA -0.115 nan 4.420 nan 0.000 0.217 46 P C 0.941 178.246 177.300 0.009 0.000 1.151 46 P CA 1.569 64.434 63.100 -0.391 0.000 0.849 46 P CB -0.030 31.210 31.700 -0.765 0.000 0.787 47 F N -2.175 117.935 119.950 0.266 0.000 2.765 47 F HA 0.171 4.699 4.527 0.002 0.000 0.302 47 F C 0.920 176.750 175.800 0.049 0.000 1.111 47 F CA -0.620 57.476 58.000 0.160 0.000 1.359 47 F CB 0.075 39.176 39.000 0.168 0.000 1.097 47 F HN -0.204 nan 8.300 nan 0.000 0.577 48 L N 0.258 121.584 121.223 0.172 0.000 2.295 48 L HA 0.281 4.622 4.340 0.002 0.000 0.285 48 L C 0.623 177.608 176.870 0.192 0.000 1.035 48 L CA -0.649 54.219 54.840 0.046 0.000 0.806 48 L CB 1.114 43.077 42.059 -0.160 0.000 1.214 48 L HN 0.035 nan 8.230 nan 0.000 0.426 49 H N 1.925 120.969 119.070 -0.044 0.000 2.525 49 H HA 0.132 4.689 4.556 0.002 0.000 0.275 49 H C 0.057 175.374 175.328 -0.019 0.000 0.984 49 H CA 0.287 56.322 56.048 -0.021 0.000 1.264 49 H CB 0.229 29.967 29.762 -0.041 0.000 1.432 49 H HN 0.475 nan 8.280 nan 0.000 0.549 50 R N -0.864 119.697 120.500 0.101 0.000 2.734 50 R HA 0.465 4.806 4.340 0.002 0.000 0.271 50 R C -1.670 174.657 176.300 0.045 0.000 1.021 50 R CA -1.117 54.976 56.100 -0.012 0.000 0.893 50 R CB 1.851 32.115 30.300 -0.060 0.000 1.244 50 R HN 0.104 nan 8.270 nan 0.000 0.464 51 Y N -2.102 118.181 120.300 -0.028 0.000 2.689 51 Y HA 0.464 5.015 4.550 0.002 0.000 0.333 51 Y C -1.612 174.323 175.900 0.058 0.000 1.208 51 Y CA -1.732 56.356 58.100 -0.019 0.000 1.055 51 Y CB 0.609 39.038 38.460 -0.051 0.000 1.304 51 Y HN 0.590 nan 8.280 nan 0.000 0.455 52 Y N 2.881 123.240 120.300 0.099 0.000 2.496 52 Y HA 0.303 4.854 4.550 0.002 0.000 0.334 52 Y C -0.460 175.470 175.900 0.050 0.000 1.080 52 Y CA -0.649 57.456 58.100 0.008 0.000 1.355 52 Y CB 0.793 39.238 38.460 -0.026 0.000 1.193 52 Y HN 0.674 nan 8.280 nan 0.000 0.523 53 Q N 7.450 127.175 119.800 -0.125 0.000 2.506 53 Q HA 0.263 4.604 4.340 0.002 0.000 0.242 53 Q C 0.939 176.634 176.000 -0.507 0.000 1.060 53 Q CA -0.440 55.209 55.803 -0.255 0.000 0.826 53 Q CB 0.972 29.615 28.738 -0.159 0.000 1.169 53 Q HN 0.821 nan 8.270 nan 0.000 0.521 54 R N 0.841 120.818 120.500 -0.872 0.000 2.091 54 R HA -0.211 4.130 4.340 0.002 0.000 0.238 54 R C 1.592 177.578 176.300 -0.524 0.000 1.136 54 R CA 1.635 57.117 56.100 -1.030 0.000 0.959 54 R CB 0.107 29.529 30.300 -1.463 0.000 0.856 54 R HN 0.586 nan 8.270 nan 0.000 0.437 55 Q N 0.269 119.867 119.800 -0.337 0.000 2.291 55 Q HA -0.104 4.237 4.340 0.002 0.000 0.206 55 Q C 1.552 177.498 176.000 -0.091 0.000 0.976 55 Q CA 0.871 56.581 55.803 -0.155 0.000 0.875 55 Q CB 0.052 28.727 28.738 -0.105 0.000 0.927 55 Q HN 0.418 nan 8.270 nan 0.000 0.450 56 L N -0.228 120.930 121.223 -0.109 0.000 2.592 56 L HA 0.153 4.494 4.340 0.002 0.000 0.227 56 L C 0.681 177.547 176.870 -0.007 0.000 1.127 56 L CA -0.233 54.578 54.840 -0.049 0.000 0.884 56 L CB 0.481 42.509 42.059 -0.052 0.000 1.065 56 L HN -0.104 nan 8.230 nan 0.000 0.457 57 S N -0.477 115.223 115.700 -0.000 0.000 2.438 57 S HA 0.186 4.657 4.470 0.002 0.000 0.316 57 S C 1.225 175.897 174.600 0.121 0.000 1.084 57 S CA -0.432 57.822 58.200 0.089 0.000 1.107 57 S CB 1.288 64.592 63.200 0.173 0.000 0.981 57 S HN 0.323 nan 8.310 nan 0.000 0.466 58 S N 3.150 118.908 115.700 0.097 0.000 2.423 58 S HA -0.107 4.364 4.470 0.002 0.000 0.231 58 S C 1.507 176.169 174.600 0.104 0.000 1.014 58 S CA 1.325 59.577 58.200 0.087 0.000 0.965 58 S CB -0.839 62.397 63.200 0.059 0.000 0.785 58 S HN 0.849 nan 8.310 nan 0.000 0.495 59 T N -2.212 112.417 114.554 0.126 0.000 3.107 59 T HA 0.201 4.552 4.350 0.002 0.000 0.249 59 T C 0.328 175.122 174.700 0.157 0.000 1.096 59 T CA -0.557 61.612 62.100 0.116 0.000 1.012 59 T CB -0.758 68.171 68.868 0.101 0.000 0.977 59 T HN 0.437 nan 8.240 nan 0.000 0.527 60 Y N 3.218 123.566 120.300 0.081 0.000 2.610 60 Y HA 0.339 4.890 4.550 0.002 0.000 0.332 60 Y C 0.148 176.087 175.900 0.064 0.000 1.201 60 Y CA -0.985 57.172 58.100 0.095 0.000 1.465 60 Y CB 0.339 38.835 38.460 0.059 0.000 1.283 60 Y HN 0.064 nan 8.280 nan 0.000 0.563 61 R N 4.653 124.750 120.500 -0.671 0.000 2.513 61 R HA 0.178 4.519 4.340 0.002 0.000 0.301 61 R C -1.564 174.219 176.300 -0.862 0.000 0.968 61 R CA -1.008 54.716 56.100 -0.626 0.000 0.872 61 R CB 1.199 31.360 30.300 -0.232 0.000 1.177 61 R HN 0.626 nan 8.270 nan 0.000 0.444 62 D N 3.737 123.706 120.400 -0.718 0.000 2.339 62 D HA 0.097 4.738 4.640 0.002 0.000 0.241 62 D C 0.537 176.761 176.300 -0.127 0.000 1.183 62 D CA -0.195 53.600 54.000 -0.343 0.000 0.859 62 D CB 1.133 41.855 40.800 -0.129 0.000 1.067 62 D HN 0.482 nan 8.370 nan 0.000 0.484 63 L N 3.610 124.804 121.223 -0.049 0.000 2.591 63 L HA 0.190 4.531 4.340 0.002 0.000 0.228 63 L C 0.948 177.824 176.870 0.010 0.000 1.133 63 L CA -0.132 54.700 54.840 -0.014 0.000 0.880 63 L CB -0.200 41.866 42.059 0.011 0.000 1.033 63 L HN 0.405 nan 8.230 nan 0.000 0.450 64 R N 1.089 121.602 120.500 0.022 0.000 3.225 64 R HA -0.215 4.126 4.340 0.002 0.000 0.245 64 R C -0.044 176.277 176.300 0.036 0.000 0.928 64 R CA 0.684 56.803 56.100 0.032 0.000 0.632 64 R CB -1.549 28.764 30.300 0.022 0.000 1.038 64 R HN 0.294 nan 8.270 nan 0.000 0.461 65 K N -0.133 120.291 120.400 0.040 0.000 2.550 65 K HA 0.435 4.756 4.320 0.002 0.000 0.252 65 K C -0.107 176.507 176.600 0.024 0.000 0.943 65 K CA -0.149 56.161 56.287 0.040 0.000 0.806 65 K CB 1.791 34.314 32.500 0.038 0.000 1.289 65 K HN 0.162 nan 8.250 nan 0.000 0.435 66 G N 1.276 110.087 108.800 0.018 0.000 2.528 66 G HA2 0.585 4.546 3.960 0.002 0.000 0.289 66 G HA3 0.585 4.546 3.960 0.002 0.000 0.289 66 G C -1.256 173.515 174.900 -0.216 0.000 1.192 66 G CA -0.529 44.508 45.100 -0.105 0.000 0.921 66 G HN 0.439 nan 8.290 nan 0.000 0.512 67 V N -0.118 119.442 119.914 -0.591 0.000 2.969 67 V HA 0.703 4.824 4.120 0.002 0.000 0.304 67 V C -1.976 173.520 176.094 -0.997 0.000 1.192 67 V CA -0.927 61.067 62.300 -0.510 0.000 0.962 67 V CB 1.779 33.505 31.823 -0.160 0.000 1.045 67 V HN 0.705 nan 8.190 nan 0.000 0.428 68 Y N 4.087 124.203 120.300 -0.307 0.000 2.421 68 Y HA 0.727 5.278 4.550 0.002 0.000 0.339 68 Y C -0.265 175.248 175.900 -0.645 0.000 0.996 68 Y CA -1.096 56.739 58.100 -0.442 0.000 1.046 68 Y CB 2.378 40.685 38.460 -0.255 0.000 1.226 68 Y HN 0.339 nan 8.280 nan 0.000 0.445 69 V N 4.899 124.276 119.914 -0.895 0.000 2.327 69 V HA 0.380 4.501 4.120 0.002 0.000 0.272 69 V C -2.566 173.052 176.094 -0.793 0.000 1.019 69 V CA -2.012 59.708 62.300 -0.967 0.000 0.814 69 V CB 1.249 32.155 31.823 -1.528 0.000 1.040 69 V HN 0.523 nan 8.190 nan 0.000 0.440 70 P HA 0.340 nan 4.420 nan 0.000 0.275 70 P C -1.127 175.977 177.300 -0.327 0.000 1.227 70 P CA 0.136 63.066 63.100 -0.282 0.000 0.781 70 P CB 0.611 32.219 31.700 -0.154 0.000 0.906 71 Y N -0.293 119.998 120.300 -0.015 0.000 2.693 71 Y HA 0.269 4.820 4.550 0.001 0.000 0.331 71 Y C 2.057 177.979 175.900 0.037 0.000 1.092 71 Y CA -0.616 57.505 58.100 0.036 0.000 1.131 71 Y CB 0.346 38.862 38.460 0.094 0.000 1.318 71 Y HN 0.237 nan 8.280 nan 0.000 0.510 72 T N -0.462 114.253 114.554 0.270 0.000 2.569 72 T HA -0.226 4.125 4.350 0.002 0.000 0.263 72 T C 0.733 175.506 174.700 0.121 0.000 1.074 72 T CA 1.465 63.650 62.100 0.141 0.000 1.176 72 T CB -0.210 68.718 68.868 0.100 0.000 0.863 72 T HN 0.488 nan 8.240 nan 0.000 0.410 73 Q N 1.168 121.040 119.800 0.121 0.000 2.842 73 Q HA 0.461 4.802 4.340 0.002 0.000 0.323 73 Q C -0.064 176.019 176.000 0.139 0.000 1.111 73 Q CA -0.340 55.525 55.803 0.104 0.000 1.047 73 Q CB -0.327 28.456 28.738 0.075 0.000 1.280 73 Q HN 0.608 nan 8.270 nan 0.000 0.475 74 G N 1.453 110.359 108.800 0.176 0.000 2.291 74 G HA2 0.089 4.050 3.960 0.002 0.000 0.249 74 G HA3 0.089 4.050 3.960 0.002 0.000 0.249 74 G C -1.618 173.444 174.900 0.269 0.000 1.340 74 G CA -0.172 45.056 45.100 0.213 0.000 1.017 74 G HN 0.515 nan 8.290 nan 0.000 0.470 75 K N -2.107 118.494 120.400 0.336 0.000 5.402 75 K HA 0.389 4.710 4.320 0.002 0.000 0.717 75 K C -1.679 175.018 176.600 0.161 0.000 0.942 75 K CA -0.464 55.957 56.287 0.224 0.000 1.016 75 K CB -0.253 32.232 32.500 -0.026 0.000 1.950 75 K HN 2.083 nan 8.250 nan 0.000 0.954 76 W N 0.242 121.446 121.300 -0.159 0.000 3.296 76 W HA 0.653 5.313 4.660 0.001 0.000 0.314 76 W C -1.726 174.679 176.519 -0.189 0.000 1.238 76 W CA -0.511 56.673 57.345 -0.270 0.000 1.193 76 W CB 1.252 30.299 29.460 -0.687 0.000 1.383 76 W HN 0.712 nan 8.180 nan 0.000 0.545 77 E N 1.114 121.420 120.200 0.177 0.000 2.288 77 E HA 0.756 5.107 4.350 0.002 0.000 0.268 77 E C -0.223 176.465 176.600 0.146 0.000 0.885 77 E CA -0.823 55.580 56.400 0.005 0.000 0.767 77 E CB 2.883 32.609 29.700 0.043 0.000 1.220 77 E HN 0.711 nan 8.360 nan 0.000 0.427 78 G N 1.026 109.821 108.800 -0.009 0.000 2.606 78 G HA2 0.404 4.365 3.960 0.002 0.000 0.300 78 G HA3 0.404 4.365 3.960 0.002 0.000 0.300 78 G C -1.473 173.408 174.900 -0.031 0.000 1.360 78 G CA -0.694 44.447 45.100 0.068 0.000 0.783 78 G HN 0.395 nan 8.290 nan 0.000 0.484 79 E N -0.102 120.118 120.200 0.033 0.000 2.187 79 E HA 0.479 4.830 4.350 0.002 0.000 0.268 79 E C -0.500 176.154 176.600 0.091 0.000 0.896 79 E CA -0.543 55.881 56.400 0.041 0.000 0.766 79 E CB 2.583 32.318 29.700 0.058 0.000 1.142 79 E HN 0.286 nan 8.360 nan 0.000 0.408 80 L N 2.050 123.323 121.223 0.082 0.000 2.395 80 L HA 0.674 5.015 4.340 0.002 0.000 0.269 80 L C 0.713 177.662 176.870 0.131 0.000 1.133 80 L CA -0.094 54.809 54.840 0.105 0.000 0.812 80 L CB 0.918 43.022 42.059 0.076 0.000 1.125 80 L HN 0.713 nan 8.230 nan 0.000 0.452 81 G N 0.308 109.200 108.800 0.153 0.000 2.554 81 G HA2 0.577 4.538 3.960 0.002 0.000 0.306 81 G HA3 0.577 4.538 3.960 0.002 0.000 0.306 81 G C -1.298 173.683 174.900 0.134 0.000 1.320 81 G CA -0.022 45.155 45.100 0.129 0.000 0.800 81 G HN 0.611 nan 8.290 nan 0.000 0.481 82 T N -2.082 112.526 114.554 0.090 0.000 2.896 82 T HA 0.775 5.126 4.350 0.002 0.000 0.297 82 T C -1.598 173.203 174.700 0.170 0.000 1.108 82 T CA -0.590 61.584 62.100 0.123 0.000 1.004 82 T CB 2.989 71.894 68.868 0.062 0.000 1.159 82 T HN 0.685 nan 8.240 nan 0.000 0.499 83 D N -0.130 120.381 120.400 0.186 0.000 2.692 83 D HA 0.354 4.995 4.640 0.002 0.000 0.290 83 D C -0.962 175.429 176.300 0.152 0.000 1.281 83 D CA -0.616 53.504 54.000 0.200 0.000 0.804 83 D CB 1.852 42.831 40.800 0.297 0.000 1.331 83 D HN 0.687 nan 8.370 nan 0.000 0.432 84 L N 0.897 122.198 121.223 0.131 0.000 2.371 84 L HA 0.553 4.894 4.340 0.002 0.000 0.272 84 L C -0.158 176.781 176.870 0.115 0.000 1.124 84 L CA -0.604 54.297 54.840 0.101 0.000 0.816 84 L CB 1.212 43.316 42.059 0.075 0.000 1.129 84 L HN 0.080 nan 8.230 nan 0.000 0.448 85 V N 1.733 121.721 119.914 0.123 0.000 2.841 85 V HA 0.558 4.679 4.120 0.002 0.000 0.310 85 V C -0.397 175.760 176.094 0.105 0.000 1.090 85 V CA -0.449 61.934 62.300 0.138 0.000 0.930 85 V CB 2.230 34.201 31.823 0.248 0.000 1.014 85 V HN 0.864 nan 8.190 nan 0.000 0.425 86 S N 3.448 119.182 115.700 0.057 0.000 2.627 86 S HA 0.753 5.224 4.470 0.002 0.000 0.283 86 S C -0.877 173.720 174.600 -0.005 0.000 1.127 86 S CA -0.602 57.617 58.200 0.032 0.000 0.863 86 S CB 2.065 65.272 63.200 0.011 0.000 1.121 86 S HN 0.560 nan 8.310 nan 0.000 0.479 87 I N 2.455 123.020 120.570 -0.009 0.000 2.495 87 I HA 0.273 4.444 4.170 0.002 0.000 0.277 87 I C -2.101 173.988 176.117 -0.048 0.000 1.045 87 I CA -2.192 59.091 61.300 -0.028 0.000 1.135 87 I CB 1.856 39.848 38.000 -0.014 0.000 1.241 87 I HN 0.384 nan 8.210 nan 0.000 0.469 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.559 177.623 177.300 -0.394 0.000 1.154 88 P CA 1.620 64.567 63.100 -0.255 0.000 0.872 88 P CB 0.043 31.559 31.700 -0.305 0.000 0.790 89 H N -1.193 117.885 119.070 0.013 0.000 2.533 89 H HA 0.528 5.085 4.556 0.002 0.000 0.281 89 H C 0.939 176.278 175.328 0.018 0.000 1.238 89 H CA 0.039 56.096 56.048 0.015 0.000 1.024 89 H CB -0.071 29.698 29.762 0.011 0.000 1.604 89 H HN 0.120 nan 8.280 nan 0.000 0.531 90 G N 0.877 109.713 108.800 0.060 0.000 3.021 90 G HA2 0.317 4.278 3.960 0.002 0.000 0.290 90 G HA3 0.317 4.278 3.960 0.002 0.000 0.290 90 G C -2.679 172.249 174.900 0.047 0.000 1.291 90 G CA -1.326 43.812 45.100 0.063 0.000 0.834 90 G HN -0.069 nan 8.290 nan 0.000 0.564 91 P HA 0.065 nan 4.420 nan 0.000 0.268 91 P C -0.667 176.644 177.300 0.019 0.000 1.208 91 P CA -0.176 62.947 63.100 0.037 0.000 0.777 91 P CB 0.761 32.481 31.700 0.034 0.000 0.875 92 N N 1.604 120.313 118.700 0.015 0.000 3.050 92 N HA 0.225 4.966 4.740 0.002 0.000 0.289 92 N C -0.536 174.976 175.510 0.002 0.000 1.209 92 N CA -0.233 52.819 53.050 0.005 0.000 1.154 92 N CB -0.999 37.492 38.487 0.007 0.000 1.444 92 N HN 0.231 nan 8.380 nan 0.000 0.529 93 V N -1.490 118.422 119.914 -0.002 0.000 3.181 93 V HA 0.734 4.855 4.120 0.002 0.000 0.308 93 V C -0.251 175.838 176.094 -0.007 0.000 1.214 93 V CA -0.818 61.475 62.300 -0.012 0.000 1.053 93 V CB 1.858 33.661 31.823 -0.033 0.000 1.069 93 V HN 0.120 nan 8.190 nan 0.000 0.441 94 T N 1.733 116.278 114.554 -0.015 0.000 2.881 94 T HA 0.757 5.108 4.350 0.002 0.000 0.290 94 T C -0.599 174.087 174.700 -0.023 0.000 1.000 94 T CA -0.269 61.830 62.100 -0.001 0.000 0.978 94 T CB 1.427 70.299 68.868 0.007 0.000 0.997 94 T HN 1.614 nan 8.240 nan 0.000 0.443 95 V N 1.309 121.213 119.914 -0.017 0.000 3.001 95 V HA 0.759 4.880 4.120 0.002 0.000 0.314 95 V C -0.453 175.634 176.094 -0.011 0.000 1.099 95 V CA -1.530 60.731 62.300 -0.065 0.000 0.989 95 V CB 2.022 33.729 31.823 -0.194 0.000 1.040 95 V HN 0.835 nan 8.190 nan 0.000 0.434 96 R N 1.977 122.462 120.500 -0.026 0.000 2.229 96 R HA 0.803 5.144 4.340 0.002 0.000 0.328 96 R C -0.307 176.001 176.300 0.014 0.000 1.009 96 R CA 0.337 56.448 56.100 0.020 0.000 0.864 96 R CB 0.930 31.236 30.300 0.010 0.000 1.085 96 R HN 1.270 nan 8.270 nan 0.000 0.453 97 A N 3.942 126.820 122.820 0.095 0.000 2.479 97 A HA 0.458 4.779 4.320 0.002 0.000 0.296 97 A C -1.073 176.632 177.584 0.201 0.000 1.121 97 A CA -1.078 51.039 52.037 0.133 0.000 0.743 97 A CB 1.319 20.468 19.000 0.248 0.000 1.323 97 A HN 0.767 nan 8.150 nan 0.000 0.415 98 N N 0.222 119.044 118.700 0.203 0.000 2.518 98 N HA 0.439 5.180 4.740 0.002 0.000 0.266 98 N C -0.936 174.740 175.510 0.276 0.000 1.196 98 N CA 0.573 53.742 53.050 0.198 0.000 0.947 98 N CB 0.691 39.276 38.487 0.163 0.000 1.098 98 N HN 0.510 nan 8.380 nan 0.000 0.450 99 I N 0.740 121.417 120.570 0.178 0.000 2.534 99 I HA 0.315 4.486 4.170 0.002 0.000 0.288 99 I C -0.458 175.680 176.117 0.035 0.000 1.077 99 I CA -0.985 60.335 61.300 0.033 0.000 1.051 99 I CB 1.984 39.961 38.000 -0.038 0.000 1.234 99 I HN 0.367 nan 8.210 nan 0.000 0.425 100 A N 4.955 127.738 122.820 -0.062 0.000 2.252 100 A HA 0.785 5.106 4.320 0.002 0.000 0.309 100 A C 0.167 177.706 177.584 -0.076 0.000 1.285 100 A CA -0.438 51.598 52.037 -0.002 0.000 0.900 100 A CB 0.601 19.631 19.000 0.050 0.000 1.157 100 A HN 0.797 nan 8.150 nan 0.000 0.536 101 A N 3.944 126.796 122.820 0.052 0.000 2.310 101 A HA 0.541 4.862 4.320 0.002 0.000 0.300 101 A C 0.074 177.678 177.584 0.033 0.000 1.269 101 A CA -0.309 51.776 52.037 0.079 0.000 0.909 101 A CB -0.381 18.682 19.000 0.104 0.000 1.144 101 A HN 0.772 nan 8.150 nan 0.000 0.540 102 I N 3.566 124.134 120.570 -0.004 0.000 2.436 102 I HA 0.050 4.221 4.170 0.002 0.000 0.289 102 I C 1.524 177.693 176.117 0.087 0.000 1.083 102 I CA 0.248 61.574 61.300 0.044 0.000 1.372 102 I CB 1.068 39.069 38.000 0.002 0.000 1.408 102 I HN 0.854 nan 8.210 nan 0.000 0.516 103 T N 1.246 115.852 114.554 0.087 0.000 3.015 103 T HA 0.254 4.605 4.350 0.002 0.000 0.250 103 T C 0.574 175.327 174.700 0.087 0.000 1.057 103 T CA 0.032 62.166 62.100 0.056 0.000 1.066 103 T CB 0.483 69.370 68.868 0.033 0.000 0.959 103 T HN 0.415 nan 8.240 nan 0.000 0.488 104 E N 1.209 121.486 120.200 0.130 0.000 2.352 104 E HA 0.564 4.915 4.350 0.002 0.000 0.280 104 E C -1.384 175.325 176.600 0.181 0.000 0.930 104 E CA -0.366 56.122 56.400 0.147 0.000 0.765 104 E CB 2.506 32.273 29.700 0.112 0.000 1.219 104 E HN 0.430 nan 8.360 nan 0.000 0.434 105 S N 0.946 116.771 115.700 0.209 0.000 2.570 105 S HA 0.635 5.106 4.470 0.002 0.000 0.270 105 S C -1.485 173.250 174.600 0.226 0.000 1.149 105 S CA -1.002 57.321 58.200 0.204 0.000 0.837 105 S CB 2.408 65.700 63.200 0.153 0.000 1.124 105 S HN 0.327 nan 8.310 nan 0.000 0.465 106 D N 0.594 121.128 120.400 0.222 0.000 2.620 106 D HA 0.463 5.104 4.640 0.002 0.000 0.252 106 D C -0.531 175.914 176.300 0.241 0.000 1.207 106 D CA -0.378 53.748 54.000 0.210 0.000 0.884 106 D CB 0.636 41.529 40.800 0.155 0.000 1.262 106 D HN 0.558 nan 8.370 nan 0.000 0.552 107 K N 2.702 123.247 120.400 0.242 0.000 3.069 107 K HA -0.238 4.083 4.320 0.002 0.000 0.267 107 K C 0.146 176.876 176.600 0.216 0.000 1.082 107 K CA 0.556 56.972 56.287 0.215 0.000 0.782 107 K CB -2.011 30.585 32.500 0.159 0.000 1.230 107 K HN 0.547 nan 8.250 nan 0.000 0.488 108 F N 0.039 120.008 119.950 0.032 0.000 2.298 108 F HA 0.235 4.763 4.527 0.001 0.000 0.282 108 F C 0.859 176.554 175.800 -0.176 0.000 1.045 108 F CA 0.076 58.020 58.000 -0.094 0.000 1.280 108 F CB 0.177 39.030 39.000 -0.244 0.000 1.114 108 F HN -0.023 nan 8.300 nan 0.000 0.546 109 F N 2.189 122.107 119.950 -0.054 0.000 2.484 109 F HA 0.271 4.799 4.527 0.002 0.000 0.360 109 F C 0.073 175.739 175.800 -0.225 0.000 1.101 109 F CA -0.295 57.457 58.000 -0.414 0.000 1.251 109 F CB 0.293 39.072 39.000 -0.368 0.000 1.132 109 F HN -0.253 nan 8.300 nan 0.000 0.570 110 I N 2.904 123.229 120.570 -0.408 0.000 2.336 110 I HA 0.126 4.296 4.170 0.002 0.000 0.292 110 I C 0.153 175.932 176.117 -0.564 0.000 0.991 110 I CA -0.590 60.474 61.300 -0.394 0.000 1.227 110 I CB 1.165 38.940 38.000 -0.375 0.000 1.366 110 I HN 0.609 nan 8.210 nan 0.000 0.466 111 N N 4.692 122.826 118.700 -0.943 0.000 2.411 111 N HA 0.034 4.775 4.740 0.002 0.000 0.261 111 N C 1.117 176.334 175.510 -0.487 0.000 1.248 111 N CA 0.985 53.386 53.050 -1.081 0.000 0.885 111 N CB 0.417 38.078 38.487 -1.376 0.000 1.062 111 N HN 0.996 nan 8.380 nan 0.000 0.471 112 G N 1.668 110.283 108.800 -0.308 0.000 2.179 112 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 112 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 112 G C 0.958 175.724 174.900 -0.223 0.000 0.977 112 G CA 0.687 45.670 45.100 -0.195 0.000 0.641 112 G HN 0.777 nan 8.290 nan 0.000 0.533 113 S N 0.136 115.629 115.700 -0.345 0.000 2.423 113 S HA -0.032 4.438 4.470 0.002 0.000 0.231 113 S C 1.416 175.808 174.600 -0.347 0.000 1.014 113 S CA 1.430 59.411 58.200 -0.364 0.000 0.965 113 S CB -0.265 62.493 63.200 -0.735 0.000 0.785 113 S HN 1.753 nan 8.310 nan 0.000 0.495 114 N N 0.221 118.648 118.700 -0.455 0.000 2.878 114 N HA -0.122 4.619 4.740 0.002 0.000 0.247 114 N C -0.389 174.732 175.510 -0.649 0.000 1.021 114 N CA 1.411 54.151 53.050 -0.516 0.000 0.873 114 N CB -1.882 36.383 38.487 -0.369 0.000 1.128 114 N HN 0.884 nan 8.380 nan 0.000 0.571 115 W N -0.423 120.546 121.300 -0.552 0.000 2.606 115 W HA 0.659 5.320 4.660 0.002 0.000 0.332 115 W C 0.108 176.491 176.519 -0.227 0.000 1.052 115 W CA -0.690 56.365 57.345 -0.483 0.000 1.223 115 W CB 0.608 29.851 29.460 -0.361 0.000 1.383 115 W HN -0.011 nan 8.180 nan 0.000 0.524 116 E N 1.552 121.871 120.200 0.197 0.000 2.526 116 E HA 0.354 4.705 4.350 0.002 0.000 0.208 116 E C 0.645 177.449 176.600 0.341 0.000 0.997 116 E CA 0.028 56.494 56.400 0.110 0.000 0.961 116 E CB 1.305 30.984 29.700 -0.035 0.000 1.030 116 E HN 0.646 nan 8.360 nan 0.000 0.483 117 G N 0.256 109.341 108.800 0.475 0.000 2.548 117 G HA2 0.548 4.509 3.960 0.002 0.000 0.301 117 G HA3 0.548 4.509 3.960 0.002 0.000 0.301 117 G C -1.866 173.110 174.900 0.126 0.000 1.349 117 G CA -0.712 44.578 45.100 0.317 0.000 0.792 117 G HN 0.066 nan 8.290 nan 0.000 0.481 118 I N -0.450 120.143 120.570 0.039 0.000 2.647 118 I HA 0.695 4.866 4.170 0.002 0.000 0.295 118 I C -1.654 174.515 176.117 0.088 0.000 1.078 118 I CA -1.262 60.004 61.300 -0.057 0.000 1.048 118 I CB 2.145 40.156 38.000 0.019 0.000 1.239 118 I HN 0.486 nan 8.210 nan 0.000 0.421 119 L N 7.559 128.785 121.223 0.005 0.000 2.313 119 L HA 0.625 4.966 4.340 0.002 0.000 0.273 119 L C -0.050 176.793 176.870 -0.046 0.000 1.028 119 L CA -0.055 54.777 54.840 -0.013 0.000 0.871 119 L CB 0.945 42.864 42.059 -0.232 0.000 1.242 119 L HN 0.631 nan 8.230 nan 0.000 0.434 120 G N 5.025 113.855 108.800 0.050 0.000 2.360 120 G HA2 0.358 4.319 3.960 0.002 0.000 0.279 120 G HA3 0.358 4.319 3.960 0.002 0.000 0.279 120 G C 0.464 175.362 174.900 -0.002 0.000 1.189 120 G CA -0.373 44.754 45.100 0.045 0.000 0.941 120 G HN 0.736 nan 8.290 nan 0.000 0.445 121 L N 1.972 123.153 121.223 -0.069 0.000 2.607 121 L HA 0.249 4.590 4.340 0.002 0.000 0.228 121 L C 1.900 178.765 176.870 -0.008 0.000 1.123 121 L CA -0.115 54.644 54.840 -0.134 0.000 0.890 121 L CB -0.058 41.728 42.059 -0.455 0.000 1.103 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 A N -0.899 121.895 122.820 -0.043 0.000 2.275 122 A HA 0.398 4.718 4.320 0.002 0.000 0.282 122 A C -0.664 176.702 177.584 -0.362 0.000 1.275 122 A CA -0.208 51.628 52.037 -0.334 0.000 0.842 122 A CB 0.022 18.891 19.000 -0.218 0.000 1.280 122 A HN 0.094 nan 8.150 nan 0.000 0.508 123 Y N -1.434 118.759 120.300 -0.178 0.000 2.300 123 Y HA 0.393 4.944 4.550 0.002 0.000 0.328 123 Y C 1.672 177.562 175.900 -0.016 0.000 1.270 123 Y CA 0.280 58.346 58.100 -0.056 0.000 1.352 123 Y CB 0.745 39.179 38.460 -0.045 0.000 1.286 123 Y HN 0.671 nan 8.280 nan 0.000 0.536 124 A N 1.049 123.991 122.820 0.204 0.000 2.032 124 A HA -0.285 4.036 4.320 0.002 0.000 0.221 124 A C 2.007 179.650 177.584 0.098 0.000 1.165 124 A CA 1.960 54.071 52.037 0.124 0.000 0.645 124 A CB -0.844 18.224 19.000 0.113 0.000 0.807 124 A HN 0.948 nan 8.150 nan 0.000 0.453 125 E N 0.600 120.873 120.200 0.121 0.000 2.187 125 E HA -0.205 4.146 4.350 0.002 0.000 0.199 125 E C 1.459 178.111 176.600 0.087 0.000 1.004 125 E CA 1.835 58.297 56.400 0.104 0.000 0.813 125 E CB -0.413 29.372 29.700 0.142 0.000 0.736 125 E HN 0.823 nan 8.360 nan 0.000 0.468 126 I N -2.724 117.866 120.570 0.033 0.000 3.941 126 I HA 0.485 4.656 4.170 0.002 0.000 0.335 126 I C 0.544 176.638 176.117 -0.037 0.000 1.402 126 I CA -0.530 60.737 61.300 -0.055 0.000 1.112 126 I CB 0.321 38.121 38.000 -0.334 0.000 1.043 126 I HN 0.037 nan 8.210 nan 0.000 0.395 127 A N 1.948 124.776 122.820 0.014 0.000 2.366 127 A HA 0.604 4.925 4.320 0.002 0.000 0.249 127 A C 0.142 177.740 177.584 0.023 0.000 1.084 127 A CA -0.293 51.767 52.037 0.038 0.000 0.794 127 A CB 0.441 19.482 19.000 0.068 0.000 1.034 127 A HN 0.386 nan 8.150 nan 0.000 0.491 128 R N 0.977 121.490 120.500 0.023 0.000 2.664 128 R HA 0.371 4.712 4.340 0.002 0.000 0.286 128 R C -2.337 173.975 176.300 0.019 0.000 0.967 128 R CA -1.956 54.136 56.100 -0.014 0.000 0.933 128 R CB 1.020 31.256 30.300 -0.107 0.000 1.146 128 R HN 0.414 nan 8.270 nan 0.000 0.468 129 P HA -0.067 nan 4.420 nan 0.000 0.225 129 P C -0.368 176.942 177.300 0.017 0.000 1.156 129 P CA 1.130 64.238 63.100 0.013 0.000 0.787 129 P CB 0.372 32.093 31.700 0.036 0.000 0.802 130 D N -2.324 118.092 120.400 0.026 0.000 2.713 130 D HA -0.009 4.632 4.640 0.002 0.000 0.306 130 D C -0.595 175.727 176.300 0.037 0.000 1.299 130 D CA -0.447 53.569 54.000 0.028 0.000 0.823 130 D CB 0.256 41.071 40.800 0.026 0.000 1.353 130 D HN -0.163 nan 8.370 nan 0.000 0.447 131 D N -0.664 119.759 120.400 0.037 0.000 2.390 131 D HA -0.124 4.517 4.640 0.002 0.000 0.235 131 D C 1.297 177.624 176.300 0.045 0.000 1.040 131 D CA 0.564 54.591 54.000 0.046 0.000 0.923 131 D CB -0.302 40.524 40.800 0.044 0.000 0.886 131 D HN 0.284 nan 8.370 nan 0.000 0.532 132 S N -0.692 115.032 115.700 0.039 0.000 2.528 132 S HA 0.028 4.499 4.470 0.002 0.000 0.219 132 S C 0.786 175.412 174.600 0.043 0.000 0.985 132 S CA -0.641 57.581 58.200 0.036 0.000 0.914 132 S CB -0.368 62.849 63.200 0.029 0.000 0.776 132 S HN 0.192 nan 8.310 nan 0.000 0.526 133 L N 3.323 124.578 121.223 0.053 0.000 2.312 133 L HA 0.392 4.733 4.340 0.002 0.000 0.287 133 L C 0.135 177.050 176.870 0.075 0.000 1.091 133 L CA -0.244 54.636 54.840 0.066 0.000 0.846 133 L CB 0.344 42.450 42.059 0.077 0.000 1.219 133 L HN 0.280 nan 8.230 nan 0.000 0.439 134 E N 6.712 126.951 120.200 0.066 0.000 2.415 134 E HA 0.096 4.447 4.350 0.002 0.000 0.260 134 E C -2.146 174.504 176.600 0.085 0.000 1.016 134 E CA -1.416 55.021 56.400 0.063 0.000 0.924 134 E CB 0.543 30.263 29.700 0.033 0.000 0.961 134 E HN 0.433 nan 8.360 nan 0.000 0.459 135 P HA -0.049 nan 4.420 nan 0.000 0.270 135 P C -0.018 177.354 177.300 0.120 0.000 1.223 135 P CA -0.165 63.015 63.100 0.133 0.000 0.785 135 P CB 0.380 32.151 31.700 0.118 0.000 0.923 136 F N 1.541 121.503 119.950 0.019 0.000 2.091 136 F HA -0.242 4.286 4.527 0.001 0.000 0.299 136 F C 1.986 177.746 175.800 -0.067 0.000 1.103 136 F CA 1.562 59.519 58.000 -0.073 0.000 1.228 136 F CB -0.661 38.192 39.000 -0.245 0.000 0.984 136 F HN 0.193 nan 8.300 nan 0.000 0.477 137 F N 1.390 121.308 119.950 -0.054 0.000 2.171 137 F HA -0.172 4.356 4.527 0.002 0.000 0.300 137 F C 1.980 177.679 175.800 -0.168 0.000 1.090 137 F CA 2.140 60.063 58.000 -0.129 0.000 1.293 137 F CB -0.716 38.273 39.000 -0.019 0.000 1.013 137 F HN 0.017 nan 8.300 nan 0.000 0.486 138 D N -1.131 119.262 120.400 -0.012 0.000 2.144 138 D HA -0.154 4.487 4.640 0.002 0.000 0.199 138 D C 2.390 178.579 176.300 -0.185 0.000 0.984 138 D CA 1.547 55.524 54.000 -0.037 0.000 0.834 138 D CB -0.213 40.613 40.800 0.043 0.000 0.955 138 D HN 0.139 nan 8.370 nan 0.000 0.465 139 S N 0.119 115.655 115.700 -0.274 0.000 2.368 139 S HA -0.093 4.378 4.470 0.002 0.000 0.224 139 S C 1.762 176.097 174.600 -0.441 0.000 1.029 139 S CA 0.288 58.297 58.200 -0.317 0.000 0.988 139 S CB -0.237 62.766 63.200 -0.328 0.000 0.838 139 S HN 0.182 nan 8.310 nan 0.000 0.462 140 L N 1.956 122.760 121.223 -0.698 0.000 2.012 140 L HA -0.055 4.286 4.340 0.002 0.000 0.210 140 L C 2.159 178.735 176.870 -0.490 0.000 1.073 140 L CA 1.691 56.120 54.840 -0.685 0.000 0.748 140 L CB -0.708 40.804 42.059 -0.911 0.000 0.891 140 L HN 0.128 nan 8.230 nan 0.000 0.431 141 V N -0.365 119.251 119.914 -0.496 0.000 2.358 141 V HA -0.270 3.850 4.120 0.002 0.000 0.246 141 V C 2.604 178.575 176.094 -0.206 0.000 1.047 141 V CA 1.975 64.088 62.300 -0.311 0.000 1.035 141 V CB -0.676 31.020 31.823 -0.211 0.000 0.658 141 V HN 0.449 nan 8.190 nan 0.000 0.452 142 K N -0.342 119.944 120.400 -0.190 0.000 2.097 142 K HA -0.166 4.154 4.320 0.002 0.000 0.205 142 K C 2.076 178.577 176.600 -0.165 0.000 1.050 142 K CA 1.389 57.591 56.287 -0.141 0.000 0.938 142 K CB -0.097 32.335 32.500 -0.113 0.000 0.718 142 K HN 0.534 nan 8.250 nan 0.000 0.442 143 Q N -0.158 119.520 119.800 -0.204 0.000 2.356 143 Q HA 0.006 4.347 4.340 0.002 0.000 0.205 143 Q C 0.415 176.276 176.000 -0.231 0.000 0.901 143 Q CA 0.456 56.142 55.803 -0.195 0.000 0.938 143 Q CB 0.976 29.605 28.738 -0.180 0.000 1.081 143 Q HN 0.301 nan 8.270 nan 0.000 0.517 144 T N -4.522 109.869 114.554 -0.271 0.000 2.654 144 T HA 0.266 4.617 4.350 0.002 0.000 0.289 144 T C -0.139 174.341 174.700 -0.367 0.000 1.062 144 T CA -0.758 61.161 62.100 -0.303 0.000 1.041 144 T CB 0.781 69.535 68.868 -0.191 0.000 1.417 144 T HN 0.064 nan 8.240 nan 0.000 0.510 145 H N -0.946 118.091 119.070 -0.056 0.000 2.517 145 H HA 0.482 5.039 4.556 0.002 0.000 0.282 145 H C 0.231 175.539 175.328 -0.032 0.000 1.023 145 H CA -0.319 55.707 56.048 -0.037 0.000 1.169 145 H CB 0.126 29.876 29.762 -0.019 0.000 1.454 145 H HN 0.253 nan 8.280 nan 0.000 0.556 146 V N 3.350 123.264 119.914 0.001 0.000 2.493 146 V HA -0.003 4.118 4.120 0.002 0.000 0.292 146 V C -1.790 174.316 176.094 0.020 0.000 1.016 146 V CA -1.307 60.991 62.300 -0.002 0.000 1.097 146 V CB 0.443 32.208 31.823 -0.097 0.000 0.947 146 V HN 0.197 nan 8.190 nan 0.000 0.479 147 P HA 0.030 nan 4.420 nan 0.000 0.267 147 P C -0.013 177.399 177.300 0.188 0.000 1.200 147 P CA -0.184 62.985 63.100 0.115 0.000 0.772 147 P CB 0.299 32.071 31.700 0.119 0.000 0.855 148 N N 2.825 121.647 118.700 0.204 0.000 3.103 148 N HA 0.188 4.929 4.740 0.002 0.000 0.305 148 N C -0.971 174.768 175.510 0.382 0.000 1.232 148 N CA 0.303 53.566 53.050 0.356 0.000 1.190 148 N CB -1.182 37.458 38.487 0.256 0.000 1.461 148 N HN 0.325 nan 8.380 nan 0.000 0.538 149 L N 1.661 123.160 121.223 0.459 0.000 2.672 149 L HA 0.580 4.920 4.340 0.002 0.000 0.256 149 L C -1.867 175.182 176.870 0.299 0.000 0.946 149 L CA -0.915 54.059 54.840 0.223 0.000 0.889 149 L CB 1.025 43.153 42.059 0.115 0.000 1.441 149 L HN 0.155 nan 8.230 nan 0.000 0.418 150 F N 1.354 121.281 119.950 -0.038 0.000 2.645 150 F HA 0.903 5.432 4.527 0.002 0.000 0.310 150 F C -1.066 174.700 175.800 -0.057 0.000 1.102 150 F CA -0.422 57.545 58.000 -0.055 0.000 0.952 150 F CB 1.734 40.597 39.000 -0.228 0.000 1.326 150 F HN 0.483 nan 8.300 nan 0.000 0.456 151 S N 2.082 117.850 115.700 0.114 0.000 2.570 151 S HA 0.881 5.352 4.470 0.002 0.000 0.286 151 S C -1.588 173.078 174.600 0.109 0.000 1.099 151 S CA -0.844 57.301 58.200 -0.093 0.000 0.913 151 S CB 1.973 64.968 63.200 -0.341 0.000 1.085 151 S HN 0.880 nan 8.310 nan 0.000 0.480 152 L N 1.603 122.845 121.223 0.033 0.000 2.410 152 L HA 0.576 4.917 4.340 0.002 0.000 0.270 152 L C -0.580 176.388 176.870 0.163 0.000 0.983 152 L CA -0.402 54.514 54.840 0.127 0.000 0.822 152 L CB 2.176 44.313 42.059 0.130 0.000 1.285 152 L HN 0.791 nan 8.230 nan 0.000 0.409 153 Q N 4.682 124.585 119.800 0.171 0.000 2.401 153 Q HA 0.495 4.836 4.340 0.002 0.000 0.260 153 Q C -1.704 174.242 176.000 -0.089 0.000 1.034 153 Q CA -0.533 55.347 55.803 0.129 0.000 0.737 153 Q CB 1.333 30.129 28.738 0.097 0.000 1.227 153 Q HN 0.618 nan 8.270 nan 0.000 0.488 154 L N 3.097 124.198 121.223 -0.204 0.000 2.275 154 L HA 0.493 4.834 4.340 0.002 0.000 0.288 154 L C -0.601 176.056 176.870 -0.356 0.000 1.046 154 L CA -0.857 53.639 54.840 -0.573 0.000 0.805 154 L CB 1.341 42.925 42.059 -0.792 0.000 1.193 154 L HN 0.655 nan 8.230 nan 0.000 0.426 155 c N 3.152 121.584 118.600 -0.281 0.000 2.258 155 c HA 0.511 5.082 4.570 0.002 0.000 0.321 155 c C 1.044 175.170 174.090 0.060 0.000 1.168 155 c CA -0.987 55.302 56.329 -0.067 0.000 1.531 155 c CB 0.017 42.502 42.510 -0.042 0.000 2.095 155 c HN 0.928 nan 8.230 nan 0.000 0.449 156 G N 1.671 110.502 108.800 0.051 0.000 2.467 156 G HA2 0.461 4.422 3.960 0.002 0.000 0.257 156 G HA3 0.461 4.422 3.960 0.002 0.000 0.257 156 G C 0.769 175.608 174.900 -0.100 0.000 1.227 156 G CA 0.226 45.353 45.100 0.045 0.000 0.835 156 G HN 0.936 nan 8.290 nan 0.000 0.556 157 A N 0.555 123.228 122.820 -0.244 0.000 2.021 157 A HA 0.436 4.757 4.320 0.002 0.000 0.216 157 A C 2.137 179.389 177.584 -0.554 0.000 1.163 157 A CA 1.521 53.226 52.037 -0.554 0.000 0.676 157 A CB -0.429 17.952 19.000 -1.032 0.000 0.818 157 A HN 2.302 nan 8.150 nan 0.000 0.453 158 G N -2.087 106.546 108.800 -0.279 0.000 2.176 158 G HA2 -0.230 3.731 3.960 0.002 0.000 0.253 158 G HA3 -0.230 3.731 3.960 0.002 0.000 0.253 158 G C 0.120 175.132 174.900 0.187 0.000 0.979 158 G CA 0.516 45.608 45.100 -0.012 0.000 0.641 158 G HN 1.453 nan 8.290 nan 0.000 0.530 159 F N -1.520 118.484 119.950 0.089 0.000 2.686 159 F HA 0.822 5.350 4.527 0.002 0.000 0.311 159 F C -2.642 173.168 175.800 0.016 0.000 1.128 159 F CA -2.685 55.347 58.000 0.053 0.000 0.946 159 F CB 0.671 39.697 39.000 0.043 0.000 1.336 159 F HN -0.018 nan 8.300 nan 0.000 0.457 160 P HA 0.318 nan 4.420 nan 0.000 0.271 160 P C -1.161 176.248 177.300 0.182 0.000 1.216 160 P CA -0.051 63.115 63.100 0.110 0.000 0.776 160 P CB 1.541 33.276 31.700 0.058 0.000 0.881 161 L N 2.914 124.178 121.223 0.069 0.000 2.329 161 L HA 0.392 4.733 4.340 0.002 0.000 0.279 161 L C 1.328 178.229 176.870 0.052 0.000 1.014 161 L CA -0.890 53.999 54.840 0.083 0.000 0.814 161 L CB 1.294 43.356 42.059 0.005 0.000 1.257 161 L HN 0.459 nan 8.230 nan 0.000 0.424 162 N N 1.149 119.885 118.700 0.061 0.000 2.379 162 N HA 0.020 4.761 4.740 0.002 0.000 0.260 162 N C 0.426 175.949 175.510 0.021 0.000 1.254 162 N CA -0.719 52.351 53.050 0.033 0.000 0.958 162 N CB 0.967 39.474 38.487 0.032 0.000 1.208 162 N HN 0.526 nan 8.380 nan 0.000 0.532 163 Q N 0.734 120.541 119.800 0.012 0.000 2.077 163 Q HA -0.185 4.156 4.340 0.002 0.000 0.206 163 Q C 2.169 178.179 176.000 0.018 0.000 0.989 163 Q CA 2.001 57.810 55.803 0.009 0.000 0.853 163 Q CB -0.882 27.860 28.738 0.007 0.000 0.907 163 Q HN 0.753 nan 8.270 nan 0.000 0.418 164 S N -0.419 115.294 115.700 0.021 0.000 2.359 164 S HA -0.201 4.270 4.470 0.002 0.000 0.224 164 S C 1.735 176.352 174.600 0.028 0.000 1.035 164 S CA 1.638 59.852 58.200 0.024 0.000 1.018 164 S CB -0.248 62.965 63.200 0.022 0.000 0.876 164 S HN 0.540 nan 8.310 nan 0.000 0.448 165 E N -0.031 120.191 120.200 0.037 0.000 2.110 165 E HA -0.094 4.257 4.350 0.002 0.000 0.193 165 E C 2.104 178.721 176.600 0.029 0.000 0.988 165 E CA 1.407 57.835 56.400 0.047 0.000 0.804 165 E CB -0.173 29.578 29.700 0.084 0.000 0.745 165 E HN 0.403 nan 8.360 nan 0.000 0.458 166 V N 1.141 121.067 119.914 0.020 0.000 2.515 166 V HA -0.226 3.895 4.120 0.002 0.000 0.250 166 V C 2.120 178.229 176.094 0.025 0.000 1.058 166 V CA 1.354 63.658 62.300 0.007 0.000 1.064 166 V CB -0.348 31.480 31.823 0.008 0.000 0.675 166 V HN 0.259 nan 8.190 nan 0.000 0.461 167 L N -0.001 121.244 121.223 0.038 0.000 2.102 167 L HA 0.067 4.408 4.340 0.002 0.000 0.202 167 L C 2.516 179.404 176.870 0.030 0.000 1.076 167 L CA 1.346 56.218 54.840 0.053 0.000 0.761 167 L CB -0.648 41.438 42.059 0.044 0.000 0.921 167 L HN 0.302 nan 8.230 nan 0.000 0.444 168 A N -0.433 122.400 122.820 0.022 0.000 2.235 168 A HA 0.030 4.351 4.320 0.002 0.000 0.208 168 A C 1.220 178.808 177.584 0.006 0.000 1.172 168 A CA 0.607 52.652 52.037 0.014 0.000 0.786 168 A CB -0.405 18.606 19.000 0.018 0.000 0.804 168 A HN 0.449 nan 8.150 nan 0.000 0.479 169 S N -1.381 114.320 115.700 0.002 0.000 2.681 169 S HA 0.615 5.086 4.470 0.002 0.000 0.299 169 S C -0.509 174.074 174.600 -0.028 0.000 1.113 169 S CA -0.661 57.536 58.200 -0.005 0.000 1.013 169 S CB 1.629 64.832 63.200 0.006 0.000 1.076 169 S HN 0.144 nan 8.310 nan 0.000 0.534 170 V N 2.080 121.977 119.914 -0.029 0.000 2.333 170 V HA 0.505 4.626 4.120 0.002 0.000 0.274 170 V C 1.258 177.339 176.094 -0.023 0.000 1.028 170 V CA -0.029 62.244 62.300 -0.044 0.000 0.851 170 V CB 0.778 32.572 31.823 -0.048 0.000 1.000 170 V HN 1.178 nan 8.190 nan 0.000 0.456 171 G N 3.356 112.151 108.800 -0.008 0.000 3.026 171 G HA2 0.515 4.476 3.960 0.002 0.000 0.208 171 G HA3 0.515 4.476 3.960 0.002 0.000 0.208 171 G C 0.628 175.560 174.900 0.054 0.000 1.169 171 G CA 0.619 45.785 45.100 0.111 0.000 0.788 171 G HN 1.277 nan 8.290 nan 0.000 0.533 172 G N -1.154 107.627 108.800 -0.031 0.000 2.315 172 G HA2 0.330 4.291 3.960 0.002 0.000 0.296 172 G HA3 0.330 4.291 3.960 0.002 0.000 0.296 172 G C -0.952 173.914 174.900 -0.058 0.000 1.289 172 G CA -0.229 44.824 45.100 -0.078 0.000 0.996 172 G HN 0.763 nan 8.290 nan 0.000 0.487 173 S N -0.490 115.186 115.700 -0.039 0.000 2.541 173 S HA 0.704 5.175 4.470 0.002 0.000 0.280 173 S C -0.416 174.212 174.600 0.048 0.000 1.112 173 S CA -0.395 57.808 58.200 0.004 0.000 0.925 173 S CB 1.781 64.992 63.200 0.018 0.000 1.067 173 S HN 0.981 nan 8.310 nan 0.000 0.479 174 M N 4.411 124.040 119.600 0.049 0.000 2.023 174 M HA 0.471 4.952 4.480 0.002 0.000 0.325 174 M C -1.710 174.657 176.300 0.112 0.000 0.963 174 M CA -0.690 54.655 55.300 0.075 0.000 0.928 174 M CB 0.159 32.763 32.600 0.008 0.000 1.429 174 M HN 0.456 nan 8.290 nan 0.000 0.404 175 I N 6.639 127.309 120.570 0.167 0.000 2.322 175 I HA 0.249 4.420 4.170 0.002 0.000 0.292 175 I C -0.211 176.031 176.117 0.209 0.000 1.060 175 I CA -0.346 61.055 61.300 0.170 0.000 1.309 175 I CB 0.256 38.371 38.000 0.191 0.000 1.415 175 I HN 0.712 nan 8.210 nan 0.000 0.492 176 I N 5.491 126.179 120.570 0.198 0.000 2.312 176 I HA 0.423 4.594 4.170 0.002 0.000 0.291 176 I C 1.168 177.432 176.117 0.246 0.000 1.031 176 I CA 0.168 61.632 61.300 0.273 0.000 1.293 176 I CB 1.055 39.192 38.000 0.230 0.000 1.403 176 I HN 0.856 nan 8.210 nan 0.000 0.484 177 G N 3.806 112.796 108.800 0.316 0.000 2.176 177 G HA2 -0.080 3.881 3.960 0.002 0.000 0.232 177 G HA3 -0.080 3.881 3.960 0.002 0.000 0.232 177 G C 0.230 175.230 174.900 0.167 0.000 0.986 177 G CA -0.261 44.976 45.100 0.229 0.000 0.643 177 G HN 1.144 nan 8.290 nan 0.000 0.522 178 G N -1.170 107.723 108.800 0.155 0.000 2.570 178 G HA2 0.640 4.601 3.960 0.002 0.000 0.310 178 G HA3 0.640 4.601 3.960 0.002 0.000 0.310 178 G C -1.632 173.324 174.900 0.094 0.000 1.266 178 G CA -0.362 44.803 45.100 0.108 0.000 0.825 178 G HN 0.766 nan 8.290 nan 0.000 0.483 179 I N 0.965 121.579 120.570 0.073 0.000 2.498 179 I HA 0.341 4.512 4.170 0.002 0.000 0.290 179 I C -1.456 174.669 176.117 0.012 0.000 1.032 179 I CA -0.651 60.697 61.300 0.079 0.000 1.073 179 I CB 2.362 40.359 38.000 -0.006 0.000 1.251 179 I HN 0.356 nan 8.210 nan 0.000 0.426 180 D N 5.304 125.757 120.400 0.087 0.000 2.381 180 D HA 0.201 4.842 4.640 0.002 0.000 0.235 180 D C 0.774 177.000 176.300 -0.124 0.000 1.068 180 D CA -0.306 53.669 54.000 -0.043 0.000 0.832 180 D CB 1.013 41.805 40.800 -0.015 0.000 1.101 180 D HN 0.534 nan 8.370 nan 0.000 0.515 181 H N 1.727 120.835 119.070 0.063 0.000 2.545 181 H HA -0.082 4.475 4.556 0.002 0.000 0.282 181 H C 1.778 176.911 175.328 -0.324 0.000 1.020 181 H CA 0.945 56.913 56.048 -0.135 0.000 1.243 181 H CB 0.292 29.974 29.762 -0.132 0.000 1.377 181 H HN 0.387 nan 8.280 nan 0.000 0.581 182 S N 0.389 116.013 115.700 -0.125 0.000 2.561 182 S HA 0.024 4.495 4.470 0.002 0.000 0.225 182 S C 1.802 176.282 174.600 -0.199 0.000 0.977 182 S CA 0.058 58.169 58.200 -0.148 0.000 0.926 182 S CB -0.397 62.750 63.200 -0.089 0.000 0.769 182 S HN 0.290 nan 8.310 nan 0.000 0.533 183 L N 0.252 121.299 121.223 -0.294 0.000 2.567 183 L HA 0.339 4.680 4.340 0.002 0.000 0.225 183 L C 0.450 177.182 176.870 -0.230 0.000 1.119 183 L CA -0.227 54.384 54.840 -0.382 0.000 0.871 183 L CB -0.395 41.186 42.059 -0.797 0.000 1.036 183 L HN 0.577 nan 8.230 nan 0.000 0.459 184 Y N -2.211 117.937 120.300 -0.253 0.000 2.689 184 Y HA 0.716 5.267 4.550 0.001 0.000 0.333 184 Y C -0.404 175.500 175.900 0.008 0.000 1.190 184 Y CA -1.475 56.586 58.100 -0.064 0.000 1.063 184 Y CB 0.953 39.449 38.460 0.060 0.000 1.294 184 Y HN -0.107 nan 8.280 nan 0.000 0.466 185 T N -1.227 113.427 114.554 0.167 0.000 2.916 185 T HA 0.779 5.130 4.350 0.002 0.000 0.292 185 T C 0.336 175.170 174.700 0.222 0.000 1.064 185 T CA -0.337 61.797 62.100 0.057 0.000 1.011 185 T CB 1.089 69.985 68.868 0.047 0.000 1.152 185 T HN 2.287 nan 8.240 nan 0.000 0.510 186 G N 1.535 110.422 108.800 0.144 0.000 2.645 186 G HA2 -0.025 3.936 3.960 0.002 0.000 0.239 186 G HA3 -0.025 3.936 3.960 0.002 0.000 0.239 186 G C -0.226 174.845 174.900 0.284 0.000 1.331 186 G CA -0.298 44.916 45.100 0.190 0.000 0.890 186 G HN 1.487 nan 8.290 nan 0.000 0.572 187 S N -0.756 115.087 115.700 0.239 0.000 2.651 187 S HA 0.717 5.188 4.470 0.002 0.000 0.291 187 S C 0.224 174.872 174.600 0.081 0.000 1.141 187 S CA -0.722 57.571 58.200 0.155 0.000 1.027 187 S CB 1.796 64.988 63.200 -0.014 0.000 1.043 187 S HN 0.699 nan 8.310 nan 0.000 0.530 188 L N 1.521 122.671 121.223 -0.122 0.000 2.276 188 L HA 0.394 4.735 4.340 0.002 0.000 0.286 188 L C -1.202 175.368 176.870 -0.500 0.000 1.061 188 L CA -0.247 54.387 54.840 -0.343 0.000 0.807 188 L CB 0.516 42.299 42.059 -0.459 0.000 1.177 188 L HN 0.660 nan 8.230 nan 0.000 0.429 189 W N 2.764 123.681 121.300 -0.637 0.000 2.632 189 W HA 0.452 5.113 4.660 0.001 0.000 0.328 189 W C -0.736 175.196 176.519 -0.978 0.000 1.044 189 W CA -0.247 56.564 57.345 -0.890 0.000 1.225 189 W CB 1.155 29.687 29.460 -1.546 0.000 1.396 189 W HN 0.202 nan 8.180 nan 0.000 0.499 190 Y N 1.483 121.608 120.300 -0.292 0.000 2.360 190 Y HA 0.535 5.086 4.550 0.001 0.000 0.337 190 Y C 0.575 176.657 175.900 0.304 0.000 1.039 190 Y CA -0.802 57.291 58.100 -0.013 0.000 1.109 190 Y CB 2.051 40.480 38.460 -0.051 0.000 1.201 190 Y HN 0.150 nan 8.280 nan 0.000 0.458 191 T N 4.653 119.535 114.554 0.546 0.000 2.856 191 T HA 0.522 4.873 4.350 0.002 0.000 0.283 191 T C -2.845 172.039 174.700 0.306 0.000 1.008 191 T CA -2.613 59.772 62.100 0.476 0.000 0.997 191 T CB 1.081 70.191 68.868 0.402 0.000 0.992 191 T HN 0.250 nan 8.240 nan 0.000 0.454 192 P HA 0.319 nan 4.420 nan 0.000 0.271 192 P C -0.537 176.876 177.300 0.189 0.000 1.218 192 P CA -0.292 62.917 63.100 0.182 0.000 0.780 192 P CB 0.362 32.148 31.700 0.143 0.000 0.901 193 I N 3.235 123.917 120.570 0.187 0.000 2.379 193 I HA 0.154 4.325 4.170 0.002 0.000 0.290 193 I C 1.989 178.211 176.117 0.175 0.000 1.063 193 I CA -0.070 61.365 61.300 0.225 0.000 1.351 193 I CB 0.632 38.792 38.000 0.267 0.000 1.410 193 I HN 0.442 nan 8.210 nan 0.000 0.505 194 R N 5.498 126.115 120.500 0.194 0.000 2.081 194 R HA 0.035 4.376 4.340 0.002 0.000 0.235 194 R C 0.731 177.098 176.300 0.112 0.000 1.131 194 R CA 1.300 57.493 56.100 0.155 0.000 0.960 194 R CB 0.331 30.742 30.300 0.186 0.000 0.856 194 R HN 0.555 nan 8.270 nan 0.000 0.436 195 R N 0.120 120.715 120.500 0.159 0.000 2.594 195 R HA 0.102 4.443 4.340 0.002 0.000 0.265 195 R C -1.610 174.770 176.300 0.132 0.000 1.070 195 R CA -0.449 55.685 56.100 0.057 0.000 0.909 195 R CB 1.774 32.026 30.300 -0.080 0.000 1.243 195 R HN 0.121 nan 8.270 nan 0.000 0.455 196 E N 4.467 124.582 120.200 -0.143 0.000 1.856 196 E HA 0.094 4.445 4.350 0.002 0.000 0.263 196 E C 0.009 176.501 176.600 -0.180 0.000 1.137 196 E CA -0.040 56.008 56.400 -0.586 0.000 1.007 196 E CB 0.300 29.296 29.700 -1.174 0.000 1.117 196 E HN 0.462 nan 8.360 nan 0.000 0.438 197 W N 1.765 122.998 121.300 -0.112 0.000 4.565 197 W HA 0.194 4.855 4.660 0.001 0.000 0.169 197 W C -0.368 176.138 176.519 -0.023 0.000 3.393 197 W CA -0.244 57.079 57.345 -0.037 0.000 1.387 197 W CB -0.459 28.973 29.460 -0.046 0.000 1.999 197 W HN 0.062 nan 8.180 nan 0.000 0.487 198 Y N 0.574 120.604 120.300 -0.451 0.000 2.344 198 Y HA 0.322 4.873 4.550 0.002 0.000 0.330 198 Y C -0.156 175.677 175.900 -0.112 0.000 1.330 198 Y CA -0.313 57.556 58.100 -0.384 0.000 1.479 198 Y CB 0.100 38.179 38.460 -0.634 0.000 1.428 198 Y HN -0.151 nan 8.280 nan 0.000 0.544 199 Y N 1.021 121.524 120.300 0.337 0.000 2.632 199 Y HA 0.126 4.677 4.550 0.001 0.000 0.336 199 Y C 0.290 176.361 175.900 0.285 0.000 1.237 199 Y CA -0.352 57.974 58.100 0.377 0.000 1.595 199 Y CB -0.130 38.583 38.460 0.421 0.000 1.508 199 Y HN 0.407 nan 8.280 nan 0.000 0.480 200 E N 2.985 123.414 120.200 0.382 0.000 2.283 200 E HA 0.490 4.841 4.350 0.002 0.000 0.278 200 E C -0.817 175.957 176.600 0.289 0.000 1.027 200 E CA -0.616 55.979 56.400 0.325 0.000 0.843 200 E CB 0.902 30.885 29.700 0.473 0.000 1.062 200 E HN 0.415 nan 8.360 nan 0.000 0.401 201 V N 1.514 121.562 119.914 0.223 0.000 3.156 201 V HA 0.642 4.763 4.120 0.002 0.000 0.311 201 V C -0.477 175.699 176.094 0.138 0.000 1.208 201 V CA -1.020 61.387 62.300 0.179 0.000 1.063 201 V CB 1.630 33.546 31.823 0.156 0.000 1.098 201 V HN 0.644 nan 8.190 nan 0.000 0.452 202 I N 1.568 122.198 120.570 0.100 0.000 2.418 202 I HA 0.488 4.659 4.170 0.002 0.000 0.287 202 I C -0.800 175.331 176.117 0.024 0.000 1.008 202 I CA -0.391 60.961 61.300 0.086 0.000 1.104 202 I CB 1.827 39.886 38.000 0.098 0.000 1.264 202 I HN 0.497 nan 8.210 nan 0.000 0.438 203 I N 6.675 127.262 120.570 0.029 0.000 2.365 203 I HA 0.137 4.308 4.170 0.002 0.000 0.291 203 I C 1.099 177.247 176.117 0.052 0.000 1.004 203 I CA -0.287 60.992 61.300 -0.035 0.000 1.311 203 I CB 1.692 39.653 38.000 -0.065 0.000 1.401 203 I HN 0.488 nan 8.210 nan 0.000 0.491 204 V N 2.810 122.727 119.914 0.005 0.000 3.605 204 V HA 0.413 4.534 4.120 0.002 0.000 0.284 204 V C 0.457 176.571 176.094 0.033 0.000 1.386 204 V CA 0.042 62.377 62.300 0.058 0.000 1.053 204 V CB -0.101 31.733 31.823 0.018 0.000 0.857 204 V HN 0.884 nan 8.190 nan 0.000 0.436 205 R N -0.388 120.045 120.500 -0.112 0.000 2.664 205 R HA 0.655 4.996 4.340 0.002 0.000 0.260 205 R C -2.524 173.568 176.300 -0.346 0.000 1.062 205 R CA -0.369 55.588 56.100 -0.237 0.000 0.902 205 R CB 2.521 32.488 30.300 -0.556 0.000 1.258 205 R HN 0.039 nan 8.270 nan 0.000 0.465 206 V N 2.799 122.455 119.914 -0.431 0.000 2.638 206 V HA 0.490 4.611 4.120 0.002 0.000 0.306 206 V C -0.737 175.278 176.094 -0.131 0.000 1.052 206 V CA -0.698 61.396 62.300 -0.343 0.000 0.885 206 V CB 1.993 33.461 31.823 -0.592 0.000 0.999 206 V HN 0.792 nan 8.190 nan 0.000 0.424 207 E N 4.172 124.346 120.200 -0.044 0.000 2.288 207 E HA 0.624 4.975 4.350 0.002 0.000 0.268 207 E C -1.485 175.113 176.600 -0.003 0.000 0.885 207 E CA -0.862 55.534 56.400 -0.008 0.000 0.767 207 E CB 2.670 32.398 29.700 0.045 0.000 1.220 207 E HN 0.365 nan 8.360 nan 0.000 0.427 208 I N 2.441 123.017 120.570 0.011 0.000 2.411 208 I HA 0.186 4.357 4.170 0.002 0.000 0.284 208 I C 0.124 176.272 176.117 0.052 0.000 1.012 208 I CA -0.410 60.911 61.300 0.035 0.000 1.119 208 I CB 0.578 38.594 38.000 0.026 0.000 1.261 208 I HN 0.758 nan 8.210 nan 0.000 0.448 209 N N 4.729 123.476 118.700 0.078 0.000 2.714 209 N HA -0.245 4.496 4.740 0.002 0.000 0.252 209 N C 1.184 176.722 175.510 0.048 0.000 1.014 209 N CA 0.637 53.732 53.050 0.075 0.000 0.735 209 N CB -0.360 38.176 38.487 0.082 0.000 0.924 209 N HN 1.154 nan 8.380 nan 0.000 0.540 210 G N -0.221 108.602 108.800 0.039 0.000 2.212 210 G HA2 -0.391 3.570 3.960 0.002 0.000 0.266 210 G HA3 -0.391 3.570 3.960 0.002 0.000 0.266 210 G C -0.102 174.803 174.900 0.008 0.000 0.978 210 G CA 0.755 45.871 45.100 0.027 0.000 0.632 210 G HN 0.622 nan 8.290 nan 0.000 0.537 211 Q N 0.976 120.781 119.800 0.008 0.000 2.322 211 Q HA 0.442 4.783 4.340 0.002 0.000 0.256 211 Q C -0.449 175.541 176.000 -0.016 0.000 0.960 211 Q CA -0.706 55.094 55.803 -0.006 0.000 0.934 211 Q CB 0.617 29.355 28.738 -0.000 0.000 1.200 211 Q HN 0.213 nan 8.270 nan 0.000 0.435 212 D N 3.640 124.020 120.400 -0.033 0.000 2.487 212 D HA -0.087 4.554 4.640 0.002 0.000 0.243 212 D C 0.611 176.906 176.300 -0.009 0.000 1.154 212 D CA 0.082 54.056 54.000 -0.042 0.000 0.876 212 D CB 0.960 41.723 40.800 -0.062 0.000 1.161 212 D HN 0.614 nan 8.370 nan 0.000 0.478 213 L N 4.027 125.262 121.223 0.020 0.000 2.291 213 L HA 0.013 4.354 4.340 0.002 0.000 0.214 213 L C 1.402 178.312 176.870 0.067 0.000 1.120 213 L CA 0.985 55.860 54.840 0.058 0.000 0.799 213 L CB -0.775 41.357 42.059 0.122 0.000 0.925 213 L HN 0.740 nan 8.230 nan 0.000 0.446 214 K N -0.052 120.390 120.400 0.070 0.000 3.148 214 K HA -0.235 4.086 4.320 0.002 0.000 0.267 214 K C -0.281 176.317 176.600 -0.003 0.000 0.996 214 K CA 0.440 56.744 56.287 0.028 0.000 0.737 214 K CB -0.894 31.600 32.500 -0.009 0.000 1.308 214 K HN 0.320 nan 8.250 nan 0.000 0.470 215 M N 0.257 119.849 119.600 -0.014 0.000 2.706 215 M HA 0.164 4.644 4.480 0.002 0.000 0.304 215 M C 0.184 176.317 176.300 -0.278 0.000 1.217 215 M CA -0.927 54.264 55.300 -0.182 0.000 0.922 215 M CB 0.838 33.254 32.600 -0.307 0.000 1.637 215 M HN 0.114 nan 8.290 nan 0.000 0.492 216 D N 0.792 121.035 120.400 -0.262 0.000 2.434 216 D HA 0.010 4.651 4.640 0.002 0.000 0.252 216 D C 1.092 177.172 176.300 -0.367 0.000 1.185 216 D CA -0.344 53.525 54.000 -0.219 0.000 0.886 216 D CB 0.909 41.615 40.800 -0.158 0.000 1.148 216 D HN 0.748 nan 8.370 nan 0.000 0.483 217 c N 3.780 122.235 118.600 -0.241 0.000 2.409 217 c HA -0.082 4.489 4.570 0.002 0.000 0.284 217 c C 1.969 175.982 174.090 -0.128 0.000 1.354 217 c CA 0.203 56.412 56.329 -0.200 0.000 1.787 217 c CB -0.813 41.748 42.510 0.085 0.000 1.900 217 c HN 0.655 nan 8.230 nan 0.000 0.520 218 K N 0.979 121.331 120.400 -0.079 0.000 2.280 218 K HA -0.086 4.235 4.320 0.002 0.000 0.202 218 K C 2.052 178.653 176.600 0.002 0.000 1.047 218 K CA 1.241 57.548 56.287 0.033 0.000 0.942 218 K CB -0.175 32.371 32.500 0.076 0.000 0.739 218 K HN 0.600 nan 8.250 nan 0.000 0.457 219 E N 0.294 120.381 120.200 -0.189 0.000 2.150 219 E HA -0.149 4.202 4.350 0.002 0.000 0.193 219 E C 1.781 178.365 176.600 -0.026 0.000 0.985 219 E CA 1.184 57.480 56.400 -0.175 0.000 0.814 219 E CB -0.174 29.339 29.700 -0.313 0.000 0.752 219 E HN 0.547 nan 8.360 nan 0.000 0.466 220 Y N 0.922 121.255 120.300 0.054 0.000 2.352 220 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 220 Y C 1.477 177.413 175.900 0.061 0.000 1.136 220 Y CA 0.402 58.529 58.100 0.046 0.000 1.227 220 Y CB 0.140 38.611 38.460 0.018 0.000 0.991 220 Y HN 0.017 nan 8.280 nan 0.000 0.545 221 N N -0.858 117.976 118.700 0.224 0.000 2.338 221 N HA -0.040 4.701 4.740 0.002 0.000 0.251 221 N C -0.762 174.838 175.510 0.149 0.000 1.199 221 N CA -0.181 52.975 53.050 0.177 0.000 0.879 221 N CB 0.085 38.687 38.487 0.191 0.000 1.159 221 N HN 0.176 nan 8.380 nan 0.000 0.514 222 Y N 3.414 123.686 120.300 -0.046 0.000 2.802 222 Y HA -0.081 4.470 4.550 0.002 0.000 0.351 222 Y C 1.158 176.876 175.900 -0.303 0.000 1.237 222 Y CA 0.476 58.430 58.100 -0.244 0.000 1.599 222 Y CB -0.476 37.859 38.460 -0.209 0.000 1.214 222 Y HN 0.271 nan 8.280 nan 0.000 0.520 223 D N 2.330 122.279 120.400 -0.752 0.000 3.169 223 D HA -0.208 4.433 4.640 0.002 0.000 0.230 223 D C -0.695 175.625 176.300 0.034 0.000 0.992 223 D CA 1.531 55.218 54.000 -0.522 0.000 2.072 223 D CB -0.970 39.492 40.800 -0.562 0.000 1.268 223 D HN 0.690 nan 8.370 nan 0.000 0.574 224 K N -0.323 120.076 120.400 -0.002 0.000 2.736 224 K HA 0.590 4.911 4.320 0.002 0.000 0.290 224 K C -1.843 174.776 176.600 0.032 0.000 1.033 224 K CA -0.744 55.608 56.287 0.109 0.000 0.852 224 K CB 1.346 33.937 32.500 0.150 0.000 1.494 224 K HN 0.007 nan 8.250 nan 0.000 0.378 225 S N 1.157 116.901 115.700 0.073 0.000 2.561 225 S HA 0.663 5.134 4.470 0.002 0.000 0.303 225 S C -0.545 174.087 174.600 0.053 0.000 1.110 225 S CA -0.833 57.396 58.200 0.047 0.000 1.034 225 S CB 0.533 63.779 63.200 0.076 0.000 1.010 225 S HN 0.562 nan 8.310 nan 0.000 0.482 226 I N -0.462 120.116 120.570 0.014 0.000 3.042 226 I HA 0.804 4.975 4.170 0.002 0.000 0.310 226 I C -1.276 174.921 176.117 0.133 0.000 1.117 226 I CA -1.243 60.098 61.300 0.069 0.000 1.003 226 I CB 1.848 39.809 38.000 -0.064 0.000 1.228 226 I HN 0.248 nan 8.210 nan 0.000 0.443 227 V N 2.597 122.657 119.914 0.243 0.000 2.347 227 V HA 0.398 4.519 4.120 0.002 0.000 0.280 227 V C -1.013 175.252 176.094 0.284 0.000 1.021 227 V CA 0.069 62.530 62.300 0.268 0.000 0.847 227 V CB 0.959 32.963 31.823 0.302 0.000 0.990 227 V HN 0.749 nan 8.190 nan 0.000 0.444 228 D N 2.930 123.449 120.400 0.198 0.000 2.402 228 D HA 0.218 4.859 4.640 0.002 0.000 0.252 228 D C 1.039 177.414 176.300 0.125 0.000 1.294 228 D CA -0.117 53.980 54.000 0.161 0.000 0.948 228 D CB 1.912 42.782 40.800 0.117 0.000 1.202 228 D HN 0.463 nan 8.370 nan 0.000 0.561 229 S N 1.365 117.127 115.700 0.103 0.000 2.515 229 S HA 0.021 4.492 4.470 0.002 0.000 0.231 229 S C 1.727 176.369 174.600 0.070 0.000 0.987 229 S CA 0.552 58.801 58.200 0.082 0.000 0.936 229 S CB 0.089 63.306 63.200 0.029 0.000 0.766 229 S HN 0.397 nan 8.310 nan 0.000 0.528 230 G N 0.174 109.007 108.800 0.054 0.000 3.141 230 G HA2 0.315 4.276 3.960 0.002 0.000 0.218 230 G HA3 0.315 4.276 3.960 0.002 0.000 0.218 230 G C 0.058 174.982 174.900 0.039 0.000 1.170 230 G CA -0.085 45.031 45.100 0.027 0.000 0.769 230 G HN 0.461 nan 8.290 nan 0.000 0.546 231 T N -0.318 114.272 114.554 0.060 0.000 2.841 231 T HA 0.386 4.737 4.350 0.002 0.000 0.283 231 T C 1.238 175.975 174.700 0.062 0.000 1.000 231 T CA -0.374 61.755 62.100 0.049 0.000 0.977 231 T CB 2.053 70.948 68.868 0.044 0.000 0.979 231 T HN -0.040 nan 8.240 nan 0.000 0.446 232 T N 3.028 117.610 114.554 0.047 0.000 2.698 232 T HA 0.005 4.356 4.350 0.002 0.000 0.260 232 T C 1.101 175.832 174.700 0.052 0.000 1.044 232 T CA 0.905 63.038 62.100 0.056 0.000 1.149 232 T CB -0.093 68.797 68.868 0.037 0.000 0.864 232 T HN 0.423 nan 8.240 nan 0.000 0.419 233 N N 1.048 119.763 118.700 0.025 0.000 2.379 233 N HA 0.268 5.009 4.740 0.002 0.000 0.260 233 N C -0.658 174.860 175.510 0.014 0.000 1.254 233 N CA -0.490 52.563 53.050 0.006 0.000 0.958 233 N CB 0.234 38.703 38.487 -0.030 0.000 1.208 233 N HN 0.158 nan 8.380 nan 0.000 0.532 234 L N 1.572 122.793 121.223 -0.004 0.000 2.261 234 L HA 0.301 4.641 4.340 0.002 0.000 0.289 234 L C -0.377 176.492 176.870 -0.003 0.000 1.059 234 L CA -0.433 54.412 54.840 0.008 0.000 0.816 234 L CB 0.037 42.093 42.059 -0.004 0.000 1.191 234 L HN 0.308 nan 8.230 nan 0.000 0.431 235 R N 6.378 126.880 120.500 0.004 0.000 2.407 235 R HA 0.626 4.967 4.340 0.002 0.000 0.303 235 R C -1.146 175.171 176.300 0.029 0.000 0.981 235 R CA -0.780 55.316 56.100 -0.006 0.000 0.905 235 R CB 1.911 32.192 30.300 -0.032 0.000 1.099 235 R HN 0.607 nan 8.270 nan 0.000 0.459 236 L N 3.322 124.588 121.223 0.071 0.000 2.381 236 L HA 0.475 4.816 4.340 0.002 0.000 0.268 236 L C -2.351 174.595 176.870 0.127 0.000 0.997 236 L CA -2.642 52.276 54.840 0.131 0.000 0.818 236 L CB 2.390 44.588 42.059 0.232 0.000 1.310 236 L HN 0.220 nan 8.230 nan 0.000 0.416 237 P HA -0.019 nan 4.420 nan 0.000 0.267 237 P C 0.287 177.692 177.300 0.175 0.000 1.200 237 P CA -0.075 63.107 63.100 0.136 0.000 0.772 237 P CB 0.690 32.504 31.700 0.189 0.000 0.855 238 K N 3.250 123.738 120.400 0.146 0.000 2.049 238 K HA -0.291 4.030 4.320 0.002 0.000 0.219 238 K C 1.540 178.259 176.600 0.200 0.000 1.056 238 K CA 2.102 58.490 56.287 0.170 0.000 0.946 238 K CB -0.200 32.369 32.500 0.116 0.000 0.723 238 K HN 0.267 nan 8.250 nan 0.000 0.453 239 K N -0.053 120.421 120.400 0.124 0.000 2.063 239 K HA -0.131 4.190 4.320 0.002 0.000 0.208 239 K C 2.057 178.715 176.600 0.095 0.000 1.048 239 K CA 1.669 58.001 56.287 0.075 0.000 0.928 239 K CB -0.046 32.454 32.500 0.001 0.000 0.713 239 K HN 0.058 nan 8.250 nan 0.000 0.442 240 V N 0.882 120.879 119.914 0.139 0.000 2.358 240 V HA -0.221 3.900 4.120 0.002 0.000 0.246 240 V C 1.943 178.137 176.094 0.168 0.000 1.047 240 V CA 1.547 63.952 62.300 0.174 0.000 1.035 240 V CB -0.538 31.438 31.823 0.255 0.000 0.658 240 V HN 0.223 nan 8.190 nan 0.000 0.452 241 F N 1.520 121.516 119.950 0.076 0.000 2.095 241 F HA -0.190 4.338 4.527 0.002 0.000 0.298 241 F C 2.481 178.324 175.800 0.072 0.000 1.104 241 F CA 2.010 60.056 58.000 0.077 0.000 1.232 241 F CB -0.237 38.809 39.000 0.077 0.000 0.987 241 F HN 0.109 nan 8.300 nan 0.000 0.475 242 E N 0.675 120.904 120.200 0.049 0.000 2.085 242 E HA -0.197 4.154 4.350 0.002 0.000 0.194 242 E C 2.428 178.946 176.600 -0.136 0.000 0.994 242 E CA 1.309 57.665 56.400 -0.073 0.000 0.801 242 E CB -1.039 28.693 29.700 0.053 0.000 0.743 242 E HN 0.507 nan 8.360 nan 0.000 0.453 243 A N 1.278 124.062 122.820 -0.061 0.000 1.930 243 A HA -0.036 4.285 4.320 0.002 0.000 0.217 243 A C 2.402 179.931 177.584 -0.092 0.000 1.175 243 A CA 1.971 53.974 52.037 -0.057 0.000 0.627 243 A CB -0.529 18.471 19.000 -0.000 0.000 0.815 243 A HN 0.263 nan 8.150 nan 0.000 0.443 244 A N -0.491 122.267 122.820 -0.104 0.000 1.877 244 A HA -0.010 4.311 4.320 0.002 0.000 0.216 244 A C 2.224 179.706 177.584 -0.170 0.000 1.186 244 A CA 1.785 53.758 52.037 -0.107 0.000 0.620 244 A CB -1.028 17.926 19.000 -0.077 0.000 0.822 244 A HN 0.384 nan 8.150 nan 0.000 0.443 245 V N 0.467 120.183 119.914 -0.329 0.000 2.332 245 V HA -0.298 3.823 4.120 0.002 0.000 0.248 245 V C 2.572 178.420 176.094 -0.411 0.000 1.055 245 V CA 2.469 64.533 62.300 -0.394 0.000 1.038 245 V CB -0.688 30.775 31.823 -0.600 0.000 0.651 245 V HN 0.721 nan 8.190 nan 0.000 0.450 246 K N -0.233 119.981 120.400 -0.309 0.000 2.063 246 K HA -0.219 4.102 4.320 0.002 0.000 0.208 246 K C 2.470 178.949 176.600 -0.201 0.000 1.048 246 K CA 1.916 58.050 56.287 -0.255 0.000 0.928 246 K CB -0.315 32.085 32.500 -0.166 0.000 0.713 246 K HN 0.392 nan 8.250 nan 0.000 0.442 247 S N 0.366 115.981 115.700 -0.142 0.000 2.368 247 S HA -0.051 4.420 4.470 0.002 0.000 0.224 247 S C 1.884 176.449 174.600 -0.058 0.000 1.029 247 S CA 1.050 59.201 58.200 -0.081 0.000 0.988 247 S CB -0.209 62.964 63.200 -0.045 0.000 0.838 247 S HN 0.345 nan 8.310 nan 0.000 0.462 248 I N 1.119 121.652 120.570 -0.062 0.000 2.226 248 I HA -0.181 3.990 4.170 0.002 0.000 0.245 248 I C 2.555 178.675 176.117 0.004 0.000 1.100 248 I CA 1.175 62.513 61.300 0.063 0.000 1.374 248 I CB -0.278 37.842 38.000 0.201 0.000 1.057 248 I HN 0.244 nan 8.210 nan 0.000 0.413 249 K N 0.902 121.105 120.400 -0.327 0.000 2.032 249 K HA -0.187 4.133 4.320 0.002 0.000 0.209 249 K C 2.286 178.822 176.600 -0.106 0.000 1.048 249 K CA 1.684 57.747 56.287 -0.374 0.000 0.927 249 K CB -0.305 31.809 32.500 -0.642 0.000 0.712 249 K HN 0.323 nan 8.250 nan 0.000 0.441 250 A N 1.318 124.073 122.820 -0.108 0.000 1.933 250 A HA -0.114 4.207 4.320 0.002 0.000 0.218 250 A C 2.320 179.895 177.584 -0.016 0.000 1.175 250 A CA 1.847 53.850 52.037 -0.057 0.000 0.628 250 A CB -0.620 18.345 19.000 -0.059 0.000 0.814 250 A HN 0.360 nan 8.150 nan 0.000 0.444 251 A N 0.004 122.832 122.820 0.013 0.000 2.015 251 A HA 0.007 4.328 4.320 0.002 0.000 0.219 251 A C 2.153 179.753 177.584 0.026 0.000 1.163 251 A CA 1.928 53.987 52.037 0.037 0.000 0.646 251 A CB -0.572 18.479 19.000 0.084 0.000 0.806 251 A HN 1.029 nan 8.150 nan 0.000 0.448 252 S N -0.393 115.333 115.700 0.043 0.000 2.568 252 S HA 0.078 4.549 4.470 0.002 0.000 0.232 252 S C 1.405 176.010 174.600 0.009 0.000 0.975 252 S CA 0.624 58.812 58.200 -0.021 0.000 0.949 252 S CB -0.411 62.774 63.200 -0.024 0.000 0.829 252 S HN 0.733 nan 8.310 nan 0.000 0.479 253 S N 2.196 117.895 115.700 -0.001 0.000 2.462 253 S HA -0.194 4.277 4.470 0.002 0.000 0.243 253 S C 1.913 176.473 174.600 -0.067 0.000 1.003 253 S CA 1.547 59.730 58.200 -0.028 0.000 0.970 253 S CB -1.700 61.480 63.200 -0.033 0.000 0.762 253 S HN 0.798 nan 8.310 nan 0.000 0.510 254 T N -1.213 113.299 114.554 -0.070 0.000 3.025 254 T HA 0.088 4.439 4.350 0.002 0.000 0.270 254 T C 0.397 175.032 174.700 -0.108 0.000 1.126 254 T CA 0.659 62.714 62.100 -0.075 0.000 1.105 254 T CB -0.363 68.468 68.868 -0.062 0.000 0.884 254 T HN 0.614 nan 8.240 nan 0.000 0.522 255 E N 0.068 120.164 120.200 -0.173 0.000 2.314 255 E HA 0.477 4.828 4.350 0.002 0.000 0.272 255 E C -0.975 175.248 176.600 -0.628 0.000 0.884 255 E CA -1.068 55.134 56.400 -0.329 0.000 0.753 255 E CB 1.459 31.011 29.700 -0.246 0.000 1.213 255 E HN -0.014 nan 8.360 nan 0.000 0.432 256 K N 1.966 121.967 120.400 -0.664 0.000 2.203 256 K HA 0.580 4.901 4.320 0.002 0.000 0.251 256 K C -0.934 175.175 176.600 -0.819 0.000 0.944 256 K CA -0.488 55.456 56.287 -0.572 0.000 0.829 256 K CB 1.026 33.399 32.500 -0.211 0.000 1.125 256 K HN 0.366 nan 8.250 nan 0.000 0.430 257 F N 1.545 121.583 119.950 0.147 0.000 2.588 257 F HA 0.365 4.893 4.527 0.001 0.000 0.310 257 F C -1.789 174.104 175.800 0.155 0.000 1.082 257 F CA -2.057 55.949 58.000 0.010 0.000 0.929 257 F CB 1.428 40.261 39.000 -0.278 0.000 1.254 257 F HN 0.339 nan 8.300 nan 0.000 0.455 258 P HA 0.030 nan 4.420 nan 0.000 0.270 258 P C -0.014 177.485 177.300 0.332 0.000 1.223 258 P CA -0.027 63.210 63.100 0.229 0.000 0.785 258 P CB 1.103 32.888 31.700 0.141 0.000 0.923 259 D N 1.632 122.210 120.400 0.297 0.000 2.123 259 D HA -0.133 4.508 4.640 0.002 0.000 0.196 259 D C 2.164 178.633 176.300 0.281 0.000 0.992 259 D CA 1.957 56.159 54.000 0.337 0.000 0.833 259 D CB -0.796 40.136 40.800 0.220 0.000 0.954 259 D HN 0.642 nan 8.370 nan 0.000 0.455 260 G N 0.334 109.253 108.800 0.199 0.000 2.507 260 G HA2 -0.307 3.654 3.960 0.002 0.000 0.221 260 G HA3 -0.307 3.654 3.960 0.002 0.000 0.221 260 G C 1.435 176.419 174.900 0.140 0.000 1.119 260 G CA 0.552 45.743 45.100 0.153 0.000 0.751 260 G HN 0.252 nan 8.290 nan 0.000 0.574 261 F N 0.365 120.291 119.950 -0.039 0.000 2.084 261 F HA 0.038 4.566 4.527 0.001 0.000 0.296 261 F C 2.302 177.953 175.800 -0.248 0.000 1.111 261 F CA 1.044 58.908 58.000 -0.227 0.000 1.224 261 F CB -0.521 38.188 39.000 -0.485 0.000 0.991 261 F HN 0.219 nan 8.300 nan 0.000 0.471 262 W N 0.578 121.788 121.300 -0.150 0.000 2.468 262 W HA -0.061 4.600 4.660 0.002 0.000 0.262 262 W C 1.817 178.377 176.519 0.069 0.000 1.241 262 W CA 0.459 57.615 57.345 -0.315 0.000 1.232 262 W CB -0.544 28.836 29.460 -0.134 0.000 1.124 262 W HN 0.021 nan 8.180 nan 0.000 0.597 263 L N 0.368 121.744 121.223 0.255 0.000 2.591 263 L HA 0.242 4.583 4.340 0.002 0.000 0.228 263 L C 1.901 178.871 176.870 0.165 0.000 1.133 263 L CA 0.591 55.581 54.840 0.250 0.000 0.880 263 L CB -0.863 41.305 42.059 0.181 0.000 1.033 263 L HN 0.233 nan 8.230 nan 0.000 0.450 264 G N 0.382 109.252 108.800 0.117 0.000 2.168 264 G HA2 -0.314 3.647 3.960 0.002 0.000 0.257 264 G HA3 -0.314 3.647 3.960 0.002 0.000 0.257 264 G C 0.733 175.661 174.900 0.046 0.000 0.997 264 G CA 0.808 45.948 45.100 0.067 0.000 0.708 264 G HN 0.509 nan 8.290 nan 0.000 0.520 265 E N -0.529 119.703 120.200 0.054 0.000 2.127 265 E HA 0.076 4.427 4.350 0.002 0.000 0.191 265 E C 1.422 178.059 176.600 0.061 0.000 0.964 265 E CA 0.990 57.423 56.400 0.056 0.000 0.832 265 E CB 0.084 29.822 29.700 0.063 0.000 0.790 265 E HN 0.846 nan 8.360 nan 0.000 0.465 266 Q N 1.388 121.237 119.800 0.083 0.000 2.377 266 Q HA 0.444 4.785 4.340 0.002 0.000 0.271 266 Q C -0.163 175.925 176.000 0.147 0.000 1.077 266 Q CA -0.829 55.029 55.803 0.092 0.000 0.820 266 Q CB 1.600 30.385 28.738 0.079 0.000 1.347 266 Q HN 0.093 nan 8.270 nan 0.000 0.444 267 L N -0.368 120.913 121.223 0.096 0.000 2.466 267 L HA 0.710 5.051 4.340 0.002 0.000 0.257 267 L C -0.671 176.199 176.870 -0.000 0.000 1.189 267 L CA -1.020 53.878 54.840 0.097 0.000 0.813 267 L CB 0.722 42.797 42.059 0.027 0.000 1.118 267 L HN 0.467 nan 8.230 nan 0.000 0.471 268 V N 0.245 120.090 119.914 -0.114 0.000 2.735 268 V HA 0.498 4.619 4.120 0.002 0.000 0.310 268 V C -0.258 175.563 176.094 -0.455 0.000 1.061 268 V CA -0.339 61.684 62.300 -0.461 0.000 0.913 268 V CB 1.853 33.081 31.823 -0.992 0.000 1.005 268 V HN 1.036 nan 8.190 nan 0.000 0.428 269 C N 3.223 122.172 119.300 -0.586 0.000 2.707 269 C HA 0.748 5.209 4.460 0.002 0.000 0.313 269 C C -1.019 173.634 174.990 -0.561 0.000 1.209 269 C CA -0.921 57.863 59.018 -0.391 0.000 1.635 269 C CB 1.859 29.478 27.740 -0.202 0.000 2.206 269 C HN 0.868 nan 8.230 nan 0.000 0.485 270 W N 0.779 122.094 121.300 0.024 0.000 3.032 270 W HA 0.364 5.025 4.660 0.002 0.000 0.335 270 W C -0.631 175.895 176.519 0.011 0.000 1.154 270 W CA -0.488 56.868 57.345 0.019 0.000 1.204 270 W CB 1.110 30.578 29.460 0.014 0.000 1.416 270 W HN 0.662 nan 8.180 nan 0.000 0.521 271 Q N 1.333 121.276 119.800 0.238 0.000 2.349 271 Q HA 0.210 4.551 4.340 0.002 0.000 0.287 271 Q C 0.524 176.607 176.000 0.137 0.000 1.044 271 Q CA 0.268 56.152 55.803 0.136 0.000 0.918 271 Q CB 0.657 29.457 28.738 0.104 0.000 1.242 271 Q HN 0.437 nan 8.270 nan 0.000 0.405 272 A N 1.992 124.866 122.820 0.091 0.000 2.600 272 A HA 0.162 4.482 4.320 0.002 0.000 0.253 272 A C 1.368 179.001 177.584 0.083 0.000 0.997 272 A CA 0.992 53.075 52.037 0.078 0.000 0.820 272 A CB -0.826 18.198 19.000 0.040 0.000 0.888 272 A HN 1.103 nan 8.150 nan 0.000 0.508 273 G N 1.723 110.585 108.800 0.103 0.000 2.212 273 G HA2 -0.279 3.682 3.960 0.002 0.000 0.266 273 G HA3 -0.279 3.682 3.960 0.002 0.000 0.266 273 G C 0.935 175.882 174.900 0.077 0.000 0.978 273 G CA 1.311 46.470 45.100 0.098 0.000 0.632 273 G HN 2.255 nan 8.290 nan 0.000 0.537 274 T N -1.216 113.373 114.554 0.058 0.000 3.145 274 T HA 0.398 4.749 4.350 0.002 0.000 0.255 274 T C 0.902 175.443 174.700 -0.264 0.000 1.039 274 T CA 0.920 63.005 62.100 -0.024 0.000 0.928 274 T CB 0.123 69.013 68.868 0.037 0.000 1.029 274 T HN 0.413 nan 8.240 nan 0.000 0.554 275 T N 6.063 120.392 114.554 -0.376 0.000 2.822 275 T HA 0.126 4.477 4.350 0.002 0.000 0.288 275 T C -2.126 171.897 174.700 -1.127 0.000 0.991 275 T CA -0.531 60.915 62.100 -1.090 0.000 1.176 275 T CB 0.539 68.636 68.868 -1.286 0.000 0.951 275 T HN 0.283 nan 8.240 nan 0.000 0.526 276 P HA 0.097 nan 4.420 nan 0.000 0.230 276 P C 0.276 177.412 177.300 -0.274 0.000 1.791 276 P CA -0.378 62.405 63.100 -0.529 0.000 1.020 276 P CB -0.278 31.172 31.700 -0.417 0.000 1.977 277 W N 2.460 123.702 121.300 -0.097 0.000 2.305 277 W HA -0.301 4.359 4.660 0.001 0.000 0.308 277 W C 2.194 178.789 176.519 0.126 0.000 1.226 277 W CA 1.683 59.040 57.345 0.020 0.000 1.253 277 W CB -1.595 27.851 29.460 -0.024 0.000 1.146 277 W HN 0.305 nan 8.180 nan 0.000 0.507 278 N N 1.654 120.533 118.700 0.299 0.000 2.348 278 N HA -0.224 4.517 4.740 0.002 0.000 0.185 278 N C 1.408 176.988 175.510 0.117 0.000 1.019 278 N CA 2.127 55.289 53.050 0.188 0.000 0.880 278 N CB -1.081 37.463 38.487 0.095 0.000 0.965 278 N HN 0.449 nan 8.380 nan 0.000 0.437 279 I N -4.116 116.481 120.570 0.046 0.000 2.761 279 I HA 0.196 4.367 4.170 0.002 0.000 0.261 279 I C -0.319 175.743 176.117 -0.091 0.000 1.198 279 I CA -0.024 61.230 61.300 -0.077 0.000 1.482 279 I CB -0.269 37.604 38.000 -0.213 0.000 1.100 279 I HN -0.157 nan 8.210 nan 0.000 0.445 280 F N 3.893 123.953 119.950 0.182 0.000 2.396 280 F HA 0.489 5.017 4.527 0.001 0.000 0.343 280 F C -1.909 174.062 175.800 0.285 0.000 1.104 280 F CA -2.621 55.550 58.000 0.286 0.000 1.161 280 F CB 0.301 39.478 39.000 0.295 0.000 1.146 280 F HN -0.104 nan 8.300 nan 0.000 0.522 281 P HA 0.223 nan 4.420 nan 0.000 0.276 281 P C -0.778 176.774 177.300 0.420 0.000 1.244 281 P CA -0.298 63.017 63.100 0.357 0.000 0.801 281 P CB 1.622 33.480 31.700 0.264 0.000 1.006 282 V N -0.261 119.822 119.914 0.281 0.000 3.036 282 V HA 0.509 4.630 4.120 0.002 0.000 0.308 282 V C 0.154 176.375 176.094 0.212 0.000 1.070 282 V CA -0.603 61.857 62.300 0.266 0.000 1.056 282 V CB 0.399 32.321 31.823 0.165 0.000 1.084 282 V HN 0.320 nan 8.190 nan 0.000 0.471 283 I N 1.992 122.673 120.570 0.185 0.000 2.466 283 I HA 0.458 4.629 4.170 0.002 0.000 0.289 283 I C -0.222 175.909 176.117 0.023 0.000 1.026 283 I CA -0.144 61.202 61.300 0.077 0.000 1.078 283 I CB 2.056 40.077 38.000 0.036 0.000 1.249 283 I HN 0.697 nan 8.210 nan 0.000 0.429 284 S N 7.010 122.688 115.700 -0.036 0.000 2.454 284 S HA 0.647 5.118 4.470 0.002 0.000 0.306 284 S C -0.475 174.018 174.600 -0.178 0.000 1.100 284 S CA -0.615 57.504 58.200 -0.135 0.000 1.087 284 S CB 1.387 64.481 63.200 -0.177 0.000 1.019 284 S HN 0.350 nan 8.310 nan 0.000 0.480 285 L N 3.624 124.673 121.223 -0.289 0.000 2.305 285 L HA 0.495 4.836 4.340 0.002 0.000 0.284 285 L C -1.296 175.312 176.870 -0.438 0.000 1.013 285 L CA -0.787 53.869 54.840 -0.306 0.000 0.819 285 L CB 0.761 42.626 42.059 -0.323 0.000 1.227 285 L HN 0.609 nan 8.230 nan 0.000 0.417 286 Y N 3.798 123.842 120.300 -0.428 0.000 2.313 286 Y HA 0.508 5.059 4.550 0.002 0.000 0.332 286 Y C 0.117 175.723 175.900 -0.489 0.000 1.071 286 Y CA -0.246 57.578 58.100 -0.460 0.000 1.169 286 Y CB 1.207 39.445 38.460 -0.369 0.000 1.192 286 Y HN 0.367 nan 8.280 nan 0.000 0.487 287 L N 3.991 124.846 121.223 -0.613 0.000 2.342 287 L HA 0.484 4.825 4.340 0.002 0.000 0.271 287 L C -0.041 176.618 176.870 -0.352 0.000 1.008 287 L CA -1.076 53.428 54.840 -0.560 0.000 0.818 287 L CB 1.834 43.368 42.059 -0.876 0.000 1.296 287 L HN 0.602 nan 8.230 nan 0.000 0.427 288 M N 1.353 120.893 119.600 -0.100 0.000 2.248 288 M HA 0.206 4.687 4.480 0.002 0.000 0.345 288 M C 0.441 176.840 176.300 0.165 0.000 1.243 288 M CA 0.342 55.670 55.300 0.047 0.000 1.090 288 M CB 0.697 33.345 32.600 0.080 0.000 1.683 288 M HN 0.729 nan 8.290 nan 0.000 0.450 289 G N 3.092 112.049 108.800 0.261 0.000 2.537 289 G HA2 0.243 4.204 3.960 0.002 0.000 0.297 289 G HA3 0.243 4.204 3.960 0.002 0.000 0.297 289 G C 0.055 175.129 174.900 0.291 0.000 1.310 289 G CA -0.401 44.955 45.100 0.426 0.000 1.027 289 G HN 0.892 nan 8.290 nan 0.000 0.505 290 E N -1.461 118.902 120.200 0.272 0.000 2.170 290 E HA 0.009 4.360 4.350 0.002 0.000 0.191 290 E C 0.598 177.273 176.600 0.125 0.000 0.981 290 E CA 0.180 56.680 56.400 0.167 0.000 0.830 290 E CB 0.288 30.058 29.700 0.116 0.000 0.775 290 E HN 0.111 nan 8.360 nan 0.000 0.470 291 V N 2.579 122.579 119.914 0.143 0.000 2.583 291 V HA 0.019 4.140 4.120 0.002 0.000 0.287 291 V C 0.470 176.631 176.094 0.112 0.000 1.051 291 V CA -0.174 62.192 62.300 0.110 0.000 1.010 291 V CB 1.326 33.218 31.823 0.115 0.000 0.988 291 V HN 0.110 nan 8.190 nan 0.000 0.478 292 T N 5.476 120.080 114.554 0.083 0.000 2.933 292 T HA -0.005 4.346 4.350 0.002 0.000 0.306 292 T C 1.017 175.767 174.700 0.083 0.000 1.045 292 T CA 0.316 62.461 62.100 0.075 0.000 1.143 292 T CB -0.237 68.664 68.868 0.055 0.000 1.003 292 T HN 0.863 nan 8.240 nan 0.000 0.540 293 N N 0.780 119.529 118.700 0.082 0.000 2.708 293 N HA -0.171 4.570 4.740 0.002 0.000 0.251 293 N C -0.141 175.434 175.510 0.109 0.000 1.123 293 N CA 0.953 54.053 53.050 0.083 0.000 0.739 293 N CB -0.725 37.802 38.487 0.066 0.000 1.113 293 N HN 0.787 nan 8.380 nan 0.000 0.561 294 Q N 0.228 120.111 119.800 0.139 0.000 2.337 294 Q HA 0.587 4.928 4.340 0.002 0.000 0.266 294 Q C -0.533 175.603 176.000 0.227 0.000 1.023 294 Q CA -0.515 55.399 55.803 0.185 0.000 0.829 294 Q CB 1.544 30.405 28.738 0.206 0.000 1.306 294 Q HN 0.322 nan 8.270 nan 0.000 0.449 295 S N 1.992 117.848 115.700 0.261 0.000 2.661 295 S HA 0.858 5.329 4.470 0.002 0.000 0.285 295 S C -0.930 173.870 174.600 0.333 0.000 1.138 295 S CA -0.715 57.640 58.200 0.258 0.000 0.855 295 S CB 1.237 64.552 63.200 0.191 0.000 1.136 295 S HN 0.567 nan 8.310 nan 0.000 0.484 296 F N -1.160 118.835 119.950 0.074 0.000 2.675 296 F HA 0.895 5.423 4.527 0.001 0.000 0.324 296 F C -0.672 174.983 175.800 -0.242 0.000 1.106 296 F CA -1.288 56.596 58.000 -0.193 0.000 0.970 296 F CB 1.336 39.931 39.000 -0.675 0.000 1.385 296 F HN 0.980 nan 8.300 nan 0.000 0.489 297 R N 1.699 122.016 120.500 -0.305 0.000 2.771 297 R HA 0.821 5.162 4.340 0.002 0.000 0.274 297 R C -1.698 174.343 176.300 -0.432 0.000 0.987 297 R CA -0.947 54.727 56.100 -0.710 0.000 0.908 297 R CB 2.502 32.007 30.300 -1.325 0.000 1.213 297 R HN 1.021 nan 8.270 nan 0.000 0.468 298 I N -0.651 119.598 120.570 -0.535 0.000 2.433 298 I HA 0.531 4.702 4.170 0.002 0.000 0.292 298 I C -1.106 174.884 176.117 -0.212 0.000 1.001 298 I CA -0.700 60.331 61.300 -0.448 0.000 1.119 298 I CB 2.545 39.942 38.000 -1.005 0.000 1.289 298 I HN 0.517 nan 8.210 nan 0.000 0.438 299 T N 7.546 122.135 114.554 0.058 0.000 2.809 299 T HA 0.607 4.958 4.350 0.002 0.000 0.284 299 T C -0.058 174.775 174.700 0.222 0.000 0.992 299 T CA -0.442 61.711 62.100 0.088 0.000 0.957 299 T CB 1.311 70.195 68.868 0.026 0.000 0.942 299 T HN 0.641 nan 8.240 nan 0.000 0.439 300 I N 0.894 121.585 120.570 0.201 0.000 2.822 300 I HA 0.736 4.907 4.170 0.002 0.000 0.312 300 I C -0.839 175.379 176.117 0.169 0.000 1.011 300 I CA -1.354 60.048 61.300 0.170 0.000 1.105 300 I CB 1.196 39.333 38.000 0.229 0.000 1.291 300 I HN 0.407 nan 8.210 nan 0.000 0.474 301 L N 2.328 123.602 121.223 0.086 0.000 2.335 301 L HA 0.534 4.875 4.340 0.002 0.000 0.268 301 L C -1.599 175.157 176.870 -0.190 0.000 1.016 301 L CA -1.746 53.116 54.840 0.036 0.000 0.805 301 L CB 1.364 43.401 42.059 -0.035 0.000 1.311 301 L HN 0.413 nan 8.230 nan 0.000 0.456 302 P HA -0.139 nan 4.420 nan 0.000 0.222 302 P C 0.920 177.918 177.300 -0.503 0.000 1.147 302 P CA 1.074 63.569 63.100 -1.009 0.000 0.790 302 P CB 0.309 31.794 31.700 -0.358 0.000 0.780 303 Q N -0.493 119.038 119.800 -0.447 0.000 2.291 303 Q HA -0.169 4.171 4.340 0.002 0.000 0.206 303 Q C 2.178 178.041 176.000 -0.228 0.000 0.976 303 Q CA 1.525 56.998 55.803 -0.550 0.000 0.875 303 Q CB -0.412 27.910 28.738 -0.694 0.000 0.927 303 Q HN 0.294 nan 8.270 nan 0.000 0.450 304 Q N -1.730 117.968 119.800 -0.170 0.000 2.200 304 Q HA -0.025 4.316 4.340 0.002 0.000 0.197 304 Q C 1.345 177.364 176.000 0.032 0.000 0.953 304 Q CA 0.988 56.771 55.803 -0.034 0.000 0.851 304 Q CB -0.090 28.663 28.738 0.026 0.000 0.938 304 Q HN 0.673 nan 8.270 nan 0.000 0.488 305 Y N -1.064 119.251 120.300 0.026 0.000 2.529 305 Y HA 0.336 4.887 4.550 0.002 0.000 0.290 305 Y C -0.184 175.707 175.900 -0.015 0.000 1.177 305 Y CA -0.129 57.960 58.100 -0.019 0.000 1.305 305 Y CB -0.196 38.236 38.460 -0.046 0.000 1.047 305 Y HN -0.152 nan 8.280 nan 0.000 0.522 306 L N 3.114 124.322 121.223 -0.024 0.000 2.277 306 L HA 0.419 4.760 4.340 0.002 0.000 0.284 306 L C 0.041 177.047 176.870 0.226 0.000 1.028 306 L CA -0.635 54.254 54.840 0.082 0.000 0.835 306 L CB 1.239 43.192 42.059 -0.177 0.000 1.215 306 L HN 0.110 nan 8.230 nan 0.000 0.425 307 R N 5.240 125.889 120.500 0.248 0.000 2.234 307 R HA 0.326 4.667 4.340 0.002 0.000 0.324 307 R C -2.413 174.068 176.300 0.301 0.000 1.054 307 R CA -1.453 54.787 56.100 0.234 0.000 0.912 307 R CB 0.964 31.343 30.300 0.131 0.000 1.030 307 R HN 0.223 nan 8.270 nan 0.000 0.455 308 P HA -0.034 nan 4.420 nan 0.000 0.267 308 P C -1.175 176.125 177.300 0.000 0.000 1.205 308 P CA -0.113 63.035 63.100 0.080 0.000 0.765 308 P CB 0.924 32.688 31.700 0.106 0.000 0.828 309 V N 0.071 119.937 119.914 -0.079 0.000 2.925 309 V HA 0.602 4.723 4.120 0.002 0.000 0.311 309 V C -0.281 175.771 176.094 -0.070 0.000 1.104 309 V CA -1.362 60.913 62.300 -0.042 0.000 0.954 309 V CB 2.111 33.927 31.823 -0.011 0.000 1.022 309 V HN 0.183 nan 8.190 nan 0.000 0.427 310 E N 1.962 122.138 120.200 -0.039 0.000 2.398 310 E HA 0.181 4.532 4.350 0.002 0.000 0.263 310 E C -0.255 176.318 176.600 -0.044 0.000 1.046 310 E CA 0.084 56.462 56.400 -0.037 0.000 0.908 310 E CB 0.781 30.470 29.700 -0.017 0.000 0.963 310 E HN 0.876 nan 8.360 nan 0.000 0.431 311 D N 2.489 122.860 120.400 -0.048 0.000 2.458 311 D HA -0.066 4.575 4.640 0.002 0.000 0.243 311 D C 1.154 177.434 176.300 -0.032 0.000 1.146 311 D CA 0.160 54.132 54.000 -0.046 0.000 0.877 311 D CB 0.938 41.714 40.800 -0.041 0.000 1.176 311 D HN 0.303 nan 8.370 nan 0.000 0.461 312 V N 2.091 121.987 119.914 -0.030 0.000 2.759 312 V HA 0.073 4.194 4.120 0.002 0.000 0.256 312 V C 0.930 177.013 176.094 -0.020 0.000 1.080 312 V CA 1.078 63.365 62.300 -0.022 0.000 1.101 312 V CB -1.083 30.729 31.823 -0.018 0.000 0.698 312 V HN 0.549 nan 8.190 nan 0.000 0.477 313 A N 1.056 123.861 122.820 -0.024 0.000 2.312 313 A HA 0.566 4.887 4.320 0.002 0.000 0.328 313 A C 1.095 178.667 177.584 -0.019 0.000 1.158 313 A CA 0.277 52.301 52.037 -0.020 0.000 0.821 313 A CB 0.773 19.759 19.000 -0.023 0.000 1.170 313 A HN 0.620 nan 8.150 nan 0.000 0.490 314 T N -0.046 114.499 114.554 -0.015 0.000 3.570 314 T HA 0.068 4.419 4.350 0.002 0.000 0.258 314 T C 0.852 175.545 174.700 -0.013 0.000 1.178 314 T CA 0.783 62.876 62.100 -0.013 0.000 1.002 314 T CB -0.701 68.161 68.868 -0.010 0.000 0.993 314 T HN 0.515 nan 8.240 nan 0.000 0.567 315 S N 0.385 116.076 115.700 -0.015 0.000 2.641 315 S HA 0.156 4.627 4.470 0.002 0.000 0.261 315 S C 1.206 175.799 174.600 -0.011 0.000 1.257 315 S CA -0.700 57.493 58.200 -0.012 0.000 0.983 315 S CB 0.663 63.856 63.200 -0.013 0.000 0.990 315 S HN 0.455 nan 8.310 nan 0.000 0.572 316 Q N 0.697 120.494 119.800 -0.005 0.000 2.246 316 Q HA 0.183 4.524 4.340 0.002 0.000 0.202 316 Q C -0.704 175.300 176.000 0.006 0.000 0.883 316 Q CA -0.012 55.789 55.803 -0.004 0.000 0.952 316 Q CB -0.212 28.526 28.738 -0.001 0.000 1.078 316 Q HN 0.528 nan 8.270 nan 0.000 0.493 317 D N 1.811 122.214 120.400 0.005 0.000 2.382 317 D HA 0.048 4.689 4.640 0.002 0.000 0.240 317 D C -0.413 175.891 176.300 0.007 0.000 1.146 317 D CA 0.462 54.474 54.000 0.020 0.000 0.897 317 D CB 0.634 41.433 40.800 -0.000 0.000 1.197 317 D HN -0.132 nan 8.370 nan 0.000 0.432 318 D N 0.922 121.353 120.400 0.053 0.000 2.373 318 D HA 0.250 4.891 4.640 0.002 0.000 0.227 318 D C -0.500 175.723 176.300 -0.129 0.000 1.091 318 D CA -0.255 53.736 54.000 -0.016 0.000 0.840 318 D CB 0.496 41.398 40.800 0.170 0.000 1.060 318 D HN 0.196 nan 8.370 nan 0.000 0.502 319 C N 2.709 121.769 119.300 -0.400 0.000 2.562 319 C HA 0.735 5.196 4.460 0.002 0.000 0.332 319 C C -0.610 173.972 174.990 -0.681 0.000 1.201 319 C CA -0.810 57.990 59.018 -0.364 0.000 1.803 319 C CB 0.186 27.822 27.740 -0.175 0.000 2.328 319 C HN 0.540 nan 8.230 nan 0.000 0.500 320 Y N -0.586 119.754 120.300 0.067 0.000 2.638 320 Y HA 0.570 5.121 4.550 0.002 0.000 0.335 320 Y C -0.161 175.837 175.900 0.163 0.000 1.155 320 Y CA -1.044 57.129 58.100 0.122 0.000 1.046 320 Y CB 1.157 39.714 38.460 0.161 0.000 1.303 320 Y HN 0.467 nan 8.280 nan 0.000 0.460 321 K N 0.827 121.422 120.400 0.323 0.000 2.267 321 K HA 0.445 4.766 4.320 0.002 0.000 0.246 321 K C -1.549 175.175 176.600 0.205 0.000 0.954 321 K CA -0.979 55.451 56.287 0.237 0.000 0.824 321 K CB 1.919 34.491 32.500 0.121 0.000 1.167 321 K HN 0.539 nan 8.250 nan 0.000 0.431 322 F N 1.943 121.733 119.950 -0.267 0.000 2.466 322 F HA 0.183 4.711 4.527 0.001 0.000 0.363 322 F C 0.379 176.130 175.800 -0.081 0.000 1.109 322 F CA -0.589 57.196 58.000 -0.358 0.000 1.161 322 F CB 0.432 38.850 39.000 -0.971 0.000 1.117 322 F HN 0.597 nan 8.300 nan 0.000 0.539 323 A N 8.090 130.772 122.820 -0.230 0.000 2.797 323 A HA 0.402 4.723 4.320 0.002 0.000 0.287 323 A C 0.034 177.439 177.584 -0.300 0.000 1.369 323 A CA -0.211 51.721 52.037 -0.175 0.000 0.968 323 A CB -1.157 17.830 19.000 -0.021 0.000 1.069 323 A HN 0.623 nan 8.150 nan 0.000 0.571 324 I N 1.140 121.328 120.570 -0.638 0.000 2.436 324 I HA 0.399 4.570 4.170 0.002 0.000 0.289 324 I C -0.094 175.996 176.117 -0.046 0.000 1.010 324 I CA -0.347 60.704 61.300 -0.415 0.000 1.098 324 I CB 2.260 39.858 38.000 -0.670 0.000 1.266 324 I HN 0.331 nan 8.210 nan 0.000 0.434 325 S N 4.448 120.149 115.700 0.000 0.000 2.651 325 S HA 0.542 5.013 4.470 0.002 0.000 0.279 325 S C -0.999 173.312 174.600 -0.481 0.000 1.148 325 S CA -1.058 57.009 58.200 -0.221 0.000 0.837 325 S CB 1.857 64.959 63.200 -0.163 0.000 1.138 325 S HN 0.610 nan 8.310 nan 0.000 0.478 326 Q N 0.427 119.659 119.800 -0.948 0.000 2.306 326 Q HA 0.700 5.041 4.340 0.002 0.000 0.241 326 Q C -0.410 175.437 176.000 -0.255 0.000 0.948 326 Q CA -0.647 54.781 55.803 -0.624 0.000 0.886 326 Q CB 1.029 29.362 28.738 -0.675 0.000 1.227 326 Q HN 0.602 nan 8.270 nan 0.000 0.457 327 S N 0.022 115.647 115.700 -0.125 0.000 2.548 327 S HA 0.360 4.830 4.470 0.002 0.000 0.286 327 S C -0.145 174.424 174.600 -0.052 0.000 1.098 327 S CA -0.316 57.837 58.200 -0.079 0.000 0.930 327 S CB 1.653 64.817 63.200 -0.059 0.000 1.070 327 S HN 0.716 nan 8.310 nan 0.000 0.480 328 S N 1.179 116.845 115.700 -0.057 0.000 2.554 328 S HA 0.151 4.622 4.470 0.002 0.000 0.226 328 S C 0.689 175.223 174.600 -0.111 0.000 0.980 328 S CA 0.374 58.542 58.200 -0.053 0.000 0.939 328 S CB -0.187 62.996 63.200 -0.029 0.000 0.832 328 S HN 0.913 nan 8.310 nan 0.000 0.486 329 T N -1.921 112.560 114.554 -0.121 0.000 3.380 329 T HA 0.628 4.979 4.350 0.002 0.000 0.289 329 T C 0.781 175.367 174.700 -0.189 0.000 1.012 329 T CA 0.032 62.034 62.100 -0.163 0.000 0.944 329 T CB 0.009 68.800 68.868 -0.128 0.000 1.172 329 T HN 1.271 nan 8.240 nan 0.000 0.502 330 G N 1.076 109.771 108.800 -0.175 0.000 2.655 330 G HA2 -0.025 3.936 3.960 0.002 0.000 0.680 330 G HA3 -0.025 3.936 3.960 0.002 0.000 0.680 330 G C -0.470 174.394 174.900 -0.059 0.000 1.302 330 G CA -0.654 44.370 45.100 -0.126 0.000 0.872 330 G HN 0.505 nan 8.290 nan 0.000 0.540 331 T N 0.060 114.605 114.554 -0.015 0.000 2.884 331 T HA 0.504 4.854 4.350 0.002 0.000 0.298 331 T C 0.334 175.023 174.700 -0.019 0.000 0.998 331 T CA 0.139 62.244 62.100 0.008 0.000 1.124 331 T CB 1.353 70.245 68.868 0.040 0.000 0.931 331 T HN 1.147 nan 8.240 nan 0.000 0.531 332 V N 4.879 124.788 119.914 -0.009 0.000 2.443 332 V HA 0.333 4.454 4.120 0.002 0.000 0.293 332 V C -0.087 176.026 176.094 0.031 0.000 1.021 332 V CA -0.730 61.568 62.300 -0.003 0.000 0.848 332 V CB 1.500 33.312 31.823 -0.018 0.000 0.998 332 V HN 0.894 nan 8.190 nan 0.000 0.424 333 M N 4.551 124.188 119.600 0.061 0.000 2.435 333 M HA 0.389 4.870 4.480 0.002 0.000 0.344 333 M C 0.989 177.357 176.300 0.113 0.000 1.329 333 M CA 0.092 55.445 55.300 0.088 0.000 1.320 333 M CB 0.627 33.294 32.600 0.111 0.000 1.309 333 M HN 0.808 nan 8.290 nan 0.000 0.451 334 G N 1.078 109.933 108.800 0.092 0.000 2.516 334 G HA2 0.434 4.395 3.960 0.002 0.000 0.276 334 G HA3 0.434 4.395 3.960 0.002 0.000 0.276 334 G C 0.907 175.881 174.900 0.123 0.000 1.390 334 G CA 0.020 45.179 45.100 0.098 0.000 1.050 334 G HN 0.735 nan 8.290 nan 0.000 0.519 335 A N -1.435 121.461 122.820 0.126 0.000 1.940 335 A HA -0.034 4.287 4.320 0.002 0.000 0.219 335 A C 2.531 180.201 177.584 0.143 0.000 1.176 335 A CA 1.967 54.096 52.037 0.153 0.000 0.631 335 A CB -0.799 18.334 19.000 0.222 0.000 0.814 335 A HN 0.558 nan 8.150 nan 0.000 0.446 336 V N 0.235 120.224 119.914 0.125 0.000 2.469 336 V HA -0.231 3.890 4.120 0.002 0.000 0.251 336 V C 2.311 178.480 176.094 0.126 0.000 1.064 336 V CA 1.860 64.227 62.300 0.112 0.000 1.066 336 V CB -0.451 31.425 31.823 0.090 0.000 0.667 336 V HN 0.535 nan 8.190 nan 0.000 0.461 337 I N -1.065 119.597 120.570 0.154 0.000 2.400 337 I HA -0.123 4.048 4.170 0.002 0.000 0.248 337 I C 2.337 178.636 176.117 0.304 0.000 1.109 337 I CA 1.514 62.951 61.300 0.228 0.000 1.425 337 I CB -1.076 37.050 38.000 0.210 0.000 1.094 337 I HN 0.288 nan 8.210 nan 0.000 0.425 338 M N 0.157 119.901 119.600 0.240 0.000 2.267 338 M HA -0.201 4.280 4.480 0.002 0.000 0.263 338 M C 1.871 178.242 176.300 0.119 0.000 1.063 338 M CA 1.479 56.914 55.300 0.225 0.000 1.090 338 M CB -0.527 32.157 32.600 0.140 0.000 1.392 338 M HN 0.225 nan 8.290 nan 0.000 0.422 339 E N -0.000 120.232 120.200 0.054 0.000 2.333 339 E HA -0.117 4.234 4.350 0.002 0.000 0.198 339 E C 1.991 178.544 176.600 -0.079 0.000 1.007 339 E CA 0.851 57.241 56.400 -0.015 0.000 0.845 339 E CB -0.177 29.536 29.700 0.021 0.000 0.766 339 E HN 0.634 nan 8.360 nan 0.000 0.507 340 G N -0.156 108.527 108.800 -0.195 0.000 2.683 340 G HA2 0.051 4.012 3.960 0.002 0.000 0.213 340 G HA3 0.051 4.012 3.960 0.002 0.000 0.213 340 G C 0.198 174.462 174.900 -1.060 0.000 1.142 340 G CA -0.001 44.700 45.100 -0.664 0.000 0.793 340 G HN -0.004 nan 8.290 nan 0.000 0.534 341 F N -2.299 117.685 119.950 0.056 0.000 2.620 341 F HA 0.502 5.030 4.527 0.002 0.000 0.320 341 F C -0.910 174.945 175.800 0.092 0.000 1.069 341 F CA -1.863 56.186 58.000 0.081 0.000 0.953 341 F CB 1.335 40.435 39.000 0.167 0.000 1.322 341 F HN -0.106 nan 8.300 nan 0.000 0.479 342 Y N 2.045 122.410 120.300 0.109 0.000 2.350 342 Y HA 0.646 5.197 4.550 0.002 0.000 0.340 342 Y C -0.978 174.809 175.900 -0.188 0.000 1.006 342 Y CA -1.492 56.586 58.100 -0.038 0.000 1.166 342 Y CB 0.766 39.200 38.460 -0.042 0.000 1.168 342 Y HN 0.305 nan 8.280 nan 0.000 0.502 343 V N 7.397 127.023 119.914 -0.480 0.000 2.409 343 V HA 0.370 4.491 4.120 0.002 0.000 0.291 343 V C -0.708 174.811 176.094 -0.959 0.000 1.020 343 V CA -1.021 60.779 62.300 -0.833 0.000 0.848 343 V CB 1.447 32.848 31.823 -0.703 0.000 0.990 343 V HN 0.550 nan 8.190 nan 0.000 0.430 344 V N 5.585 124.855 119.914 -1.074 0.000 2.333 344 V HA 0.409 4.530 4.120 0.002 0.000 0.274 344 V C -0.416 175.151 176.094 -0.878 0.000 1.028 344 V CA -0.298 61.504 62.300 -0.832 0.000 0.851 344 V CB 0.965 32.417 31.823 -0.619 0.000 1.000 344 V HN 0.714 nan 8.190 nan 0.000 0.456 345 F N 2.956 122.391 119.950 -0.857 0.000 2.499 345 F HA 0.273 4.801 4.527 0.002 0.000 0.353 345 F C 0.859 176.301 175.800 -0.598 0.000 1.196 345 F CA -0.396 57.038 58.000 -0.943 0.000 1.244 345 F CB 0.407 38.292 39.000 -1.858 0.000 1.577 345 F HN 0.430 nan 8.300 nan 0.000 0.614 346 D N 3.040 123.328 120.400 -0.188 0.000 2.517 346 D HA 0.095 4.735 4.640 0.002 0.000 0.220 346 D C 1.335 177.676 176.300 0.069 0.000 1.158 346 D CA 0.060 54.036 54.000 -0.039 0.000 0.992 346 D CB 0.304 41.102 40.800 -0.003 0.000 1.058 346 D HN 0.455 nan 8.370 nan 0.000 0.516 347 R N 1.698 122.279 120.500 0.135 0.000 2.115 347 R HA -0.062 4.279 4.340 0.002 0.000 0.230 347 R C 2.115 178.543 176.300 0.212 0.000 1.111 347 R CA 1.264 57.533 56.100 0.282 0.000 0.976 347 R CB 0.003 30.524 30.300 0.368 0.000 0.870 347 R HN 0.347 nan 8.270 nan 0.000 0.445 348 A N 1.357 124.269 122.820 0.154 0.000 1.902 348 A HA -0.149 4.172 4.320 0.002 0.000 0.217 348 A C 1.758 179.382 177.584 0.066 0.000 1.181 348 A CA 1.277 53.380 52.037 0.110 0.000 0.623 348 A CB -0.198 18.854 19.000 0.087 0.000 0.818 348 A HN 0.212 nan 8.150 nan 0.000 0.443 349 R N -1.352 119.169 120.500 0.035 0.000 2.466 349 R HA 0.201 4.542 4.340 0.002 0.000 0.279 349 R C 0.006 176.320 176.300 0.025 0.000 0.976 349 R CA 0.195 56.293 56.100 -0.005 0.000 1.081 349 R CB 0.018 30.265 30.300 -0.087 0.000 1.215 349 R HN 0.497 nan 8.270 nan 0.000 0.546 350 K N 2.094 122.545 120.400 0.084 0.000 3.278 350 K HA -0.241 4.080 4.320 0.002 0.000 0.270 350 K C -1.062 175.613 176.600 0.123 0.000 0.955 350 K CA 0.836 57.196 56.287 0.122 0.000 0.723 350 K CB -0.633 31.916 32.500 0.082 0.000 1.382 350 K HN 0.453 nan 8.250 nan 0.000 0.461 351 R N -0.069 120.505 120.500 0.122 0.000 2.710 351 R HA 0.599 4.940 4.340 0.002 0.000 0.270 351 R C -0.919 175.455 176.300 0.123 0.000 1.021 351 R CA -1.153 55.036 56.100 0.150 0.000 0.889 351 R CB 1.112 31.489 30.300 0.129 0.000 1.243 351 R HN 0.078 nan 8.270 nan 0.000 0.464 352 I N 1.095 121.726 120.570 0.102 0.000 2.406 352 I HA 0.444 4.614 4.170 0.002 0.000 0.290 352 I C 0.077 176.048 176.117 -0.244 0.000 0.999 352 I CA -0.885 60.284 61.300 -0.218 0.000 1.124 352 I CB 2.277 40.081 38.000 -0.327 0.000 1.289 352 I HN 0.869 nan 8.210 nan 0.000 0.441 353 G N 5.385 113.782 108.800 -0.671 0.000 2.371 353 G HA2 0.711 4.672 3.960 0.002 0.000 0.326 353 G HA3 0.711 4.672 3.960 0.002 0.000 0.326 353 G C -1.312 173.022 174.900 -0.943 0.000 1.127 353 G CA -0.226 44.219 45.100 -1.092 0.000 0.885 353 G HN 0.333 nan 8.290 nan 0.000 0.477 354 F N 0.629 120.230 119.950 -0.581 0.000 2.529 354 F HA 0.716 5.244 4.527 0.002 0.000 0.320 354 F C 0.407 176.062 175.800 -0.241 0.000 1.118 354 F CA -0.560 57.228 58.000 -0.352 0.000 0.915 354 F CB 2.686 41.523 39.000 -0.272 0.000 1.161 354 F HN 0.709 nan 8.300 nan 0.000 0.445 355 A N 1.780 124.647 122.820 0.077 0.000 2.556 355 A HA 0.786 5.107 4.320 0.002 0.000 0.294 355 A C -1.324 176.482 177.584 0.370 0.000 1.091 355 A CA -0.856 51.274 52.037 0.155 0.000 0.704 355 A CB 1.210 20.148 19.000 -0.104 0.000 1.300 355 A HN 0.453 nan 8.150 nan 0.000 0.406 356 V N 1.646 121.755 119.914 0.324 0.000 2.599 356 V HA 0.246 4.367 4.120 0.002 0.000 0.300 356 V C 1.186 177.371 176.094 0.152 0.000 1.034 356 V CA 0.379 62.770 62.300 0.152 0.000 1.115 356 V CB 1.176 33.023 31.823 0.041 0.000 0.934 356 V HN 0.927 nan 8.190 nan 0.000 0.485 357 S N 4.038 119.754 115.700 0.025 0.000 2.548 357 S HA 0.385 4.856 4.470 0.002 0.000 0.277 357 S C 1.256 175.957 174.600 0.168 0.000 1.315 357 S CA -0.155 58.113 58.200 0.114 0.000 1.050 357 S CB 1.264 64.496 63.200 0.052 0.000 0.918 357 S HN 1.004 nan 8.310 nan 0.000 0.497 358 A N 3.226 126.098 122.820 0.086 0.000 2.216 358 A HA 0.009 4.330 4.320 0.002 0.000 0.214 358 A C 1.712 179.312 177.584 0.025 0.000 1.160 358 A CA 1.052 53.114 52.037 0.043 0.000 0.725 358 A CB -1.104 17.877 19.000 -0.032 0.000 0.784 358 A HN 1.289 nan 8.150 nan 0.000 0.472 359 c N -0.855 117.765 118.600 0.032 0.000 2.976 359 c HA 0.393 4.964 4.570 0.002 0.000 0.274 359 c C 0.650 174.740 174.090 0.001 0.000 1.487 359 c CA -0.403 55.920 56.329 -0.009 0.000 1.789 359 c CB -1.853 40.638 42.510 -0.031 0.000 2.771 359 c HN 0.643 nan 8.230 nan 0.000 0.551 360 H N 0.380 119.419 119.070 -0.053 0.000 2.652 360 H HA 0.526 5.083 4.556 0.002 0.000 0.349 360 H C -0.707 174.608 175.328 -0.022 0.000 1.099 360 H CA -0.176 55.823 56.048 -0.082 0.000 1.417 360 H CB 0.992 30.653 29.762 -0.169 0.000 1.457 360 H HN 0.170 nan 8.280 nan 0.000 0.568 361 V N 6.259 126.111 119.914 -0.104 0.000 2.555 361 V HA 0.149 4.270 4.120 0.002 0.000 0.286 361 V C 0.712 176.669 176.094 -0.228 0.000 1.044 361 V CA 0.127 62.290 62.300 -0.228 0.000 1.026 361 V CB 0.191 31.896 31.823 -0.197 0.000 0.981 361 V HN 1.045 nan 8.190 nan 0.000 0.480 362 H N 2.740 121.570 119.070 -0.400 0.000 3.110 362 H HA 0.683 5.240 4.556 0.002 0.000 0.277 362 H C -1.428 173.685 175.328 -0.358 0.000 1.571 362 H CA -0.723 55.110 56.048 -0.358 0.000 1.206 362 H CB 1.652 31.255 29.762 -0.265 0.000 1.852 362 H HN 0.634 nan 8.280 nan 0.000 0.629 363 D N -1.353 118.944 120.400 -0.172 0.000 2.758 363 D HA 0.138 4.779 4.640 0.002 0.000 0.279 363 D C 0.599 176.839 176.300 -0.100 0.000 1.111 363 D CA -0.772 53.091 54.000 -0.229 0.000 1.109 363 D CB 1.276 41.970 40.800 -0.178 0.000 1.428 363 D HN 0.552 nan 8.370 nan 0.000 0.586 364 E N -1.181 118.816 120.200 -0.340 0.000 2.347 364 E HA -0.011 4.340 4.350 0.002 0.000 0.196 364 E C 0.813 177.154 176.600 -0.432 0.000 1.008 364 E CA 0.658 56.793 56.400 -0.442 0.000 0.852 364 E CB -0.057 29.225 29.700 -0.697 0.000 0.783 364 E HN 0.486 nan 8.360 nan 0.000 0.505 365 F N -0.440 119.547 119.950 0.062 0.000 2.622 365 F HA 0.231 4.758 4.527 0.002 0.000 0.288 365 F C 1.002 176.832 175.800 0.052 0.000 1.120 365 F CA -0.009 58.023 58.000 0.053 0.000 1.423 365 F CB 0.588 39.620 39.000 0.054 0.000 1.127 365 F HN -0.331 nan 8.300 nan 0.000 0.588 366 R N -0.133 120.484 120.500 0.196 0.000 2.698 366 R HA 0.528 4.869 4.340 0.002 0.000 0.275 366 R C -0.814 175.530 176.300 0.073 0.000 1.001 366 R CA -0.562 55.616 56.100 0.130 0.000 0.896 366 R CB 2.167 32.551 30.300 0.141 0.000 1.218 366 R HN -0.023 nan 8.270 nan 0.000 0.462 367 T N -1.853 112.715 114.554 0.024 0.000 2.901 367 T HA 0.734 5.085 4.350 0.002 0.000 0.293 367 T C 0.040 174.752 174.700 0.021 0.000 1.084 367 T CA -0.884 61.224 62.100 0.014 0.000 1.008 367 T CB 1.874 70.654 68.868 -0.146 0.000 1.170 367 T HN 0.636 nan 8.240 nan 0.000 0.509 368 A N 0.673 123.426 122.820 -0.110 0.000 2.366 368 A HA 0.790 5.111 4.320 0.002 0.000 0.250 368 A C 0.480 177.964 177.584 -0.167 0.000 1.099 368 A CA -0.136 51.716 52.037 -0.308 0.000 0.794 368 A CB -0.528 17.951 19.000 -0.868 0.000 1.056 368 A HN 1.846 nan 8.150 nan 0.000 0.499 369 A N -0.563 122.274 122.820 0.027 0.000 2.594 369 A HA 0.630 4.951 4.320 0.002 0.000 0.295 369 A C -1.353 176.341 177.584 0.183 0.000 1.071 369 A CA -0.380 51.709 52.037 0.088 0.000 0.685 369 A CB 1.427 20.453 19.000 0.042 0.000 1.285 369 A HN 1.408 nan 8.150 nan 0.000 0.405 370 V N 1.817 121.811 119.914 0.134 0.000 2.447 370 V HA 0.509 4.630 4.120 0.002 0.000 0.292 370 V C -0.575 175.485 176.094 -0.056 0.000 1.021 370 V CA -0.279 62.056 62.300 0.059 0.000 0.850 370 V CB 1.111 33.030 31.823 0.159 0.000 1.005 370 V HN 0.944 nan 8.190 nan 0.000 0.426 371 E N 2.451 122.527 120.200 -0.208 0.000 2.317 371 E HA 0.873 5.224 4.350 0.002 0.000 0.270 371 E C -0.028 176.149 176.600 -0.705 0.000 0.885 371 E CA -0.730 55.489 56.400 -0.300 0.000 0.760 371 E CB 2.950 32.614 29.700 -0.060 0.000 1.227 371 E HN 0.842 nan 8.360 nan 0.000 0.434 372 G N 1.434 109.643 108.800 -0.985 0.000 2.550 372 G HA2 0.512 4.473 3.960 0.002 0.000 0.293 372 G HA3 0.512 4.473 3.960 0.002 0.000 0.293 372 G C -2.948 171.556 174.900 -0.659 0.000 1.402 372 G CA -0.786 43.460 45.100 -1.423 0.000 0.784 372 G HN 0.382 nan 8.290 nan 0.000 0.482 373 P HA 0.784 nan 4.420 nan 0.000 0.287 373 P C -1.635 175.272 177.300 -0.654 0.000 1.292 373 P CA -0.696 62.152 63.100 -0.420 0.000 0.879 373 P CB 1.835 33.614 31.700 0.133 0.000 1.214 374 F N -1.100 118.883 119.950 0.054 0.000 2.540 374 F HA 0.272 4.800 4.527 0.001 0.000 0.317 374 F C 0.195 176.036 175.800 0.068 0.000 1.104 374 F CA -1.181 56.861 58.000 0.069 0.000 0.913 374 F CB 2.037 41.105 39.000 0.114 0.000 1.170 374 F HN -0.093 nan 8.300 nan 0.000 0.450 375 V N 2.692 122.734 119.914 0.214 0.000 2.479 375 V HA 0.299 4.420 4.120 0.002 0.000 0.281 375 V C -0.130 176.035 176.094 0.119 0.000 1.031 375 V CA 0.198 62.580 62.300 0.137 0.000 1.038 375 V CB 0.385 32.265 31.823 0.095 0.000 0.981 375 V HN 0.846 nan 8.190 nan 0.000 0.478 376 T N 6.240 120.854 114.554 0.100 0.000 2.916 376 T HA 0.672 5.023 4.350 0.002 0.000 0.298 376 T C -0.513 174.216 174.700 0.048 0.000 1.031 376 T CA -0.594 61.540 62.100 0.056 0.000 0.993 376 T CB 1.573 70.474 68.868 0.055 0.000 1.045 376 T HN 0.307 nan 8.240 nan 0.000 0.454 377 L N 1.384 122.623 121.223 0.027 0.000 2.332 377 L HA 0.518 4.859 4.340 0.002 0.000 0.269 377 L C -0.021 176.864 176.870 0.024 0.000 1.016 377 L CA -1.095 53.761 54.840 0.027 0.000 0.809 377 L CB 0.561 42.632 42.059 0.019 0.000 1.280 377 L HN 0.616 nan 8.230 nan 0.000 0.447 378 D N 0.785 121.200 120.400 0.026 0.000 2.713 378 D HA -0.238 4.403 4.640 0.002 0.000 0.231 378 D C 1.131 177.449 176.300 0.031 0.000 1.173 378 D CA 0.885 54.899 54.000 0.025 0.000 0.628 378 D CB -0.591 40.218 40.800 0.016 0.000 1.033 378 D HN 0.555 nan 8.370 nan 0.000 0.419 379 M N -0.664 118.960 119.600 0.040 0.000 2.159 379 M HA -0.192 4.289 4.480 0.002 0.000 0.263 379 M C 2.186 178.518 176.300 0.054 0.000 1.063 379 M CA 1.663 56.992 55.300 0.049 0.000 1.110 379 M CB -0.186 32.448 32.600 0.058 0.000 1.374 379 M HN 0.174 nan 8.290 nan 0.000 0.411 380 E N 0.907 121.137 120.200 0.049 0.000 2.171 380 E HA -0.246 4.105 4.350 0.002 0.000 0.197 380 E C 0.920 177.547 176.600 0.046 0.000 0.997 380 E CA 1.342 57.771 56.400 0.048 0.000 0.810 380 E CB -0.024 29.698 29.700 0.037 0.000 0.738 380 E HN 0.480 nan 8.360 nan 0.000 0.467 381 D N -0.250 120.173 120.400 0.038 0.000 2.371 381 D HA -0.065 4.576 4.640 0.002 0.000 0.221 381 D C 1.416 177.746 176.300 0.050 0.000 0.986 381 D CA 0.406 54.427 54.000 0.034 0.000 0.899 381 D CB -0.028 40.784 40.800 0.021 0.000 0.902 381 D HN 0.325 nan 8.370 nan 0.000 0.530 382 c N 0.837 119.476 118.600 0.065 0.000 2.481 382 c HA 0.157 4.728 4.570 0.002 0.000 0.275 382 c C 1.675 175.839 174.090 0.123 0.000 1.419 382 c CA -0.395 55.986 56.329 0.087 0.000 1.773 382 c CB -0.925 41.644 42.510 0.099 0.000 1.862 382 c HN 0.205 nan 8.230 nan 0.000 0.530 383 G N -0.725 108.145 108.800 0.116 0.000 2.403 383 G HA2 0.374 4.335 3.960 0.002 0.000 0.259 383 G HA3 0.374 4.335 3.960 0.002 0.000 0.259 383 G C -0.867 174.138 174.900 0.174 0.000 1.244 383 G CA 0.041 45.230 45.100 0.147 0.000 0.849 383 G HN 0.432 nan 8.290 nan 0.000 0.532 384 Y N 2.775 123.137 120.300 0.103 0.000 2.299 384 Y HA 0.399 4.950 4.550 0.001 0.000 0.326 384 Y C 0.296 176.247 175.900 0.086 0.000 1.164 384 Y CA -0.696 57.471 58.100 0.112 0.000 1.234 384 Y CB 0.915 39.472 38.460 0.163 0.000 1.219 384 Y HN 0.489 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.262 118.700 -0.731 0.000 1.763 385 N HA 0.000 4.741 4.740 0.002 0.000 0.220 385 N CA 0.000 52.743 53.050 -0.512 0.000 0.885 385 N CB 0.000 38.323 38.487 -0.274 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667