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 2is0_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV 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 0.000 176.660 176.600 0.100 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.753 29.700 0.088 0.000 0.812 2 M N 1.161 120.812 119.600 0.085 0.000 2.509 2 M HA 0.204 4.682 4.480 -0.003 0.000 0.250 2 M C 0.310 176.647 176.300 0.062 0.000 1.132 2 M CA 0.183 55.539 55.300 0.093 0.000 1.080 2 M CB 1.090 33.749 32.600 0.098 0.000 1.408 2 M HN -0.147 nan 8.290 nan 0.000 0.484 3 V N 2.333 122.270 119.914 0.040 0.000 2.637 3 V HA -0.040 4.078 4.120 -0.003 0.000 0.296 3 V C 0.334 176.422 176.094 -0.009 0.000 1.046 3 V CA 0.327 62.635 62.300 0.014 0.000 1.066 3 V CB 0.606 32.430 31.823 0.001 0.000 0.968 3 V HN 0.508 nan 8.190 nan 0.000 0.483 4 D N 2.704 123.094 120.400 -0.017 0.000 2.945 4 D HA -0.172 4.466 4.640 -0.003 0.000 0.225 4 D C 0.925 177.186 176.300 -0.065 0.000 1.158 4 D CA 1.249 55.226 54.000 -0.038 0.000 0.805 4 D CB -1.024 39.748 40.800 -0.046 0.000 1.098 4 D HN 0.925 nan 8.370 nan 0.000 0.426 5 N N 0.174 118.851 118.700 -0.039 0.000 2.398 5 N HA -0.011 4.727 4.740 -0.003 0.000 0.188 5 N C 0.408 175.899 175.510 -0.030 0.000 1.122 5 N CA 0.211 53.232 53.050 -0.048 0.000 0.866 5 N CB 0.166 38.685 38.487 0.052 0.000 0.970 5 N HN 0.344 nan 8.380 nan 0.000 0.462 6 L N -0.051 121.147 121.223 -0.042 0.000 2.334 6 L HA 0.571 4.909 4.340 -0.003 0.000 0.273 6 L C 0.382 177.168 176.870 -0.141 0.000 1.013 6 L CA -0.855 53.942 54.840 -0.072 0.000 0.816 6 L CB 1.884 43.937 42.059 -0.009 0.000 1.278 6 L HN -0.049 nan 8.230 nan 0.000 0.431 7 R N 0.291 120.560 120.500 -0.386 0.000 2.885 7 R HA 0.849 5.187 4.340 -0.003 0.000 0.260 7 R C -0.942 174.913 176.300 -0.741 0.000 1.107 7 R CA -1.059 54.753 56.100 -0.480 0.000 0.978 7 R CB 2.404 32.433 30.300 -0.452 0.000 1.227 7 R HN 0.790 nan 8.270 nan 0.000 0.473 8 G N 0.568 109.093 108.800 -0.458 0.000 2.733 8 G HA2 0.213 4.171 3.960 -0.003 0.000 0.297 8 G HA3 0.213 4.171 3.960 -0.003 0.000 0.297 8 G C -1.067 173.791 174.900 -0.070 0.000 1.452 8 G CA -0.596 44.316 45.100 -0.313 0.000 0.940 8 G HN 0.160 nan 8.290 nan 0.000 0.547 9 K N 1.260 121.705 120.400 0.076 0.000 3.226 9 K HA 0.304 4.622 4.320 -0.003 0.000 0.268 9 K C 0.816 177.407 176.600 -0.015 0.000 1.217 9 K CA 0.115 56.434 56.287 0.054 0.000 1.242 9 K CB 0.096 32.647 32.500 0.084 0.000 1.389 9 K HN 0.927 nan 8.250 nan 0.000 0.406 10 S N 0.119 115.781 115.700 -0.063 0.000 3.454 10 S HA -0.170 4.298 4.470 -0.003 0.000 0.508 10 S C 0.831 175.393 174.600 -0.063 0.000 0.738 10 S CA 1.116 59.277 58.200 -0.065 0.000 1.383 10 S CB -1.415 61.766 63.200 -0.032 0.000 0.945 10 S HN 0.985 nan 8.310 nan 0.000 0.768 11 G N 3.472 112.210 108.800 -0.105 0.000 2.148 11 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.254 11 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.254 11 G C 0.169 175.048 174.900 -0.034 0.000 0.981 11 G CA 0.757 45.821 45.100 -0.061 0.000 0.670 11 G HN 0.849 nan 8.290 nan 0.000 0.528 12 Q N -0.646 119.136 119.800 -0.030 0.000 2.159 12 Q HA 0.493 4.831 4.340 -0.003 0.000 0.217 12 Q C 0.780 176.920 176.000 0.234 0.000 0.818 12 Q CA 0.292 56.144 55.803 0.082 0.000 1.008 12 Q CB 1.492 30.268 28.738 0.065 0.000 1.148 12 Q HN 1.576 nan 8.270 nan 0.000 0.491 13 G N 0.538 109.353 108.800 0.025 0.000 2.653 13 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.656 13 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.656 13 G C -1.553 173.250 174.900 -0.162 0.000 1.419 13 G CA -1.076 44.006 45.100 -0.029 0.000 0.862 13 G HN 0.092 nan 8.290 nan 0.000 0.639 14 Y N 1.320 121.566 120.300 -0.090 0.000 2.341 14 Y HA 0.616 5.164 4.550 -0.003 0.000 0.340 14 Y C 0.773 176.590 175.900 -0.139 0.000 0.997 14 Y CA -0.161 57.852 58.100 -0.144 0.000 1.149 14 Y CB 1.140 39.526 38.460 -0.124 0.000 1.171 14 Y HN 0.727 nan 8.280 nan 0.000 0.494 15 Y N 0.708 121.029 120.300 0.034 0.000 2.570 15 Y HA 0.831 5.379 4.550 -0.003 0.000 0.345 15 Y C -1.572 174.348 175.900 0.033 0.000 1.014 15 Y CA -1.882 56.214 58.100 -0.007 0.000 1.063 15 Y CB 0.947 39.436 38.460 0.048 0.000 1.272 15 Y HN 0.360 nan 8.280 nan 0.000 0.477 16 V N 1.757 121.809 119.914 0.229 0.000 2.823 16 V HA 0.396 4.514 4.120 -0.003 0.000 0.312 16 V C -0.742 175.469 176.094 0.195 0.000 1.072 16 V CA -0.863 61.529 62.300 0.154 0.000 0.937 16 V CB 1.991 33.838 31.823 0.039 0.000 1.013 16 V HN 0.955 nan 8.190 nan 0.000 0.430 17 E N 5.594 125.913 120.200 0.197 0.000 2.316 17 E HA 0.403 4.751 4.350 -0.003 0.000 0.275 17 E C -0.840 175.803 176.600 0.072 0.000 1.029 17 E CA 0.031 56.528 56.400 0.161 0.000 0.871 17 E CB 1.117 30.936 29.700 0.199 0.000 1.022 17 E HN 0.546 nan 8.360 nan 0.000 0.418 18 M N 1.782 121.409 119.600 0.045 0.000 2.326 18 M HA 0.204 4.682 4.480 -0.003 0.000 0.292 18 M C -0.494 175.820 176.300 0.022 0.000 1.081 18 M CA -0.698 54.598 55.300 -0.007 0.000 0.919 18 M CB 2.512 35.079 32.600 -0.056 0.000 1.634 18 M HN 0.356 nan 8.290 nan 0.000 0.451 19 T N 2.524 117.085 114.554 0.011 0.000 2.770 19 T HA 0.723 5.071 4.350 -0.003 0.000 0.283 19 T C -0.745 173.979 174.700 0.039 0.000 0.988 19 T CA -0.639 61.475 62.100 0.024 0.000 0.957 19 T CB 0.759 69.636 68.868 0.014 0.000 0.930 19 T HN 0.619 nan 8.240 nan 0.000 0.443 20 V N 2.013 121.950 119.914 0.038 0.000 2.919 20 V HA 1.024 5.142 4.120 -0.003 0.000 0.316 20 V C 0.633 176.797 176.094 0.118 0.000 1.077 20 V CA 0.271 62.601 62.300 0.051 0.000 0.977 20 V CB 0.730 32.497 31.823 -0.094 0.000 1.039 20 V HN 1.771 nan 8.190 nan 0.000 0.441 21 G N 2.761 111.664 108.800 0.171 0.000 2.828 21 G HA2 0.118 4.076 3.960 -0.003 0.000 0.463 21 G HA3 0.118 4.076 3.960 -0.003 0.000 0.463 21 G C -0.346 174.635 174.900 0.135 0.000 1.394 21 G CA -0.260 44.968 45.100 0.213 0.000 0.862 21 G HN 2.105 nan 8.290 nan 0.000 0.540 22 S N 1.830 117.602 115.700 0.121 0.000 2.677 22 S HA 0.712 5.180 4.470 -0.003 0.000 0.283 22 S C -2.356 172.283 174.600 0.064 0.000 1.159 22 S CA -0.602 57.646 58.200 0.079 0.000 1.001 22 S CB 3.001 66.243 63.200 0.070 0.000 1.032 22 S HN 0.836 nan 8.310 nan 0.000 0.487 23 P HA 0.261 nan 4.420 nan 0.000 0.271 23 P C -2.838 174.491 177.300 0.049 0.000 1.244 23 P CA -1.410 61.714 63.100 0.039 0.000 0.793 23 P CB -1.088 30.627 31.700 0.025 0.000 0.984 24 P HA 0.041 nan 4.420 nan 0.000 0.261 24 P C -0.518 176.807 177.300 0.042 0.000 1.173 24 P CA 0.912 64.037 63.100 0.041 0.000 0.760 24 P CB 0.062 31.776 31.700 0.025 0.000 0.783 25 Q N 1.629 121.463 119.800 0.056 0.000 2.397 25 Q HA 0.266 4.604 4.340 -0.003 0.000 0.260 25 Q C -0.750 175.272 176.000 0.038 0.000 1.002 25 Q CA -0.359 55.477 55.803 0.054 0.000 0.716 25 Q CB 1.399 30.206 28.738 0.114 0.000 1.258 25 Q HN 0.334 nan 8.270 nan 0.000 0.477 26 T N 3.478 118.047 114.554 0.025 0.000 2.806 26 T HA 0.577 4.925 4.350 -0.003 0.000 0.290 26 T C -0.177 174.538 174.700 0.024 0.000 0.966 26 T CA -0.152 61.964 62.100 0.027 0.000 1.060 26 T CB 0.512 69.398 68.868 0.030 0.000 0.927 26 T HN 0.326 nan 8.240 nan 0.000 0.485 27 L N 2.955 124.198 121.223 0.033 0.000 2.376 27 L HA 0.488 4.826 4.340 -0.003 0.000 0.258 27 L C -0.058 176.842 176.870 0.051 0.000 1.013 27 L CA -1.082 53.775 54.840 0.028 0.000 0.822 27 L CB 2.149 44.219 42.059 0.018 0.000 1.388 27 L HN 0.556 nan 8.230 nan 0.000 0.413 28 N N 2.104 120.815 118.700 0.018 0.000 2.414 28 N HA 0.453 5.192 4.740 -0.003 0.000 0.256 28 N C -1.138 174.424 175.510 0.086 0.000 1.029 28 N CA -0.496 52.559 53.050 0.007 0.000 0.948 28 N CB 1.103 39.372 38.487 -0.364 0.000 1.102 28 N HN 0.243 nan 8.380 nan 0.000 0.496 29 I N 3.028 123.693 120.570 0.159 0.000 2.378 29 I HA 0.202 4.371 4.170 -0.003 0.000 0.291 29 I C 0.003 176.161 176.117 0.070 0.000 0.992 29 I CA -0.854 60.531 61.300 0.141 0.000 1.154 29 I CB 1.361 39.441 38.000 0.134 0.000 1.315 29 I HN 0.408 nan 8.210 nan 0.000 0.448 30 L N 7.755 128.909 121.223 -0.115 0.000 2.513 30 L HA 0.112 4.450 4.340 -0.003 0.000 0.272 30 L C -0.089 176.637 176.870 -0.239 0.000 1.187 30 L CA 0.336 54.935 54.840 -0.401 0.000 0.895 30 L CB 0.631 42.043 42.059 -1.079 0.000 1.147 30 L HN 0.334 nan 8.230 nan 0.000 0.483 31 V N 5.754 125.560 119.914 -0.179 0.000 2.405 31 V HA 0.196 4.314 4.120 -0.003 0.000 0.264 31 V C 0.036 176.016 176.094 -0.189 0.000 1.048 31 V CA -0.161 62.032 62.300 -0.179 0.000 0.966 31 V CB 0.572 32.308 31.823 -0.145 0.000 1.015 31 V HN 0.737 nan 8.190 nan 0.000 0.477 32 D N 3.711 123.999 120.400 -0.188 0.000 2.542 32 D HA 0.184 4.822 4.640 -0.003 0.000 0.252 32 D C 0.874 177.111 176.300 -0.106 0.000 1.222 32 D CA -0.225 53.690 54.000 -0.142 0.000 0.895 32 D CB 2.255 42.975 40.800 -0.132 0.000 1.207 32 D HN 0.603 nan 8.370 nan 0.000 0.558 33 T N -0.102 114.401 114.554 -0.085 0.000 3.129 33 T HA 0.190 4.538 4.350 -0.003 0.000 0.251 33 T C 1.424 176.251 174.700 0.212 0.000 1.117 33 T CA 0.154 62.262 62.100 0.014 0.000 1.034 33 T CB 0.354 69.104 68.868 -0.196 0.000 0.968 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 1.012 109.889 108.800 0.129 0.000 3.088 34 G HA2 0.402 4.360 3.960 -0.003 0.000 0.217 34 G HA3 0.402 4.360 3.960 -0.003 0.000 0.217 34 G C 0.446 175.471 174.900 0.208 0.000 1.159 34 G CA 0.186 45.401 45.100 0.191 0.000 0.760 34 G HN 0.719 nan 8.290 nan 0.000 0.550 35 S N -1.746 114.034 115.700 0.133 0.000 2.794 35 S HA 0.653 5.121 4.470 -0.003 0.000 0.299 35 S C -0.011 174.645 174.600 0.094 0.000 1.179 35 S CA -0.358 57.927 58.200 0.141 0.000 0.838 35 S CB 1.865 65.220 63.200 0.258 0.000 1.206 35 S HN -0.078 nan 8.310 nan 0.000 0.523 36 S N 0.047 115.811 115.700 0.107 0.000 2.900 36 S HA 0.379 4.847 4.470 -0.003 0.000 0.253 36 S C -0.600 174.099 174.600 0.166 0.000 1.029 36 S CA -0.471 57.789 58.200 0.100 0.000 1.096 36 S CB -0.423 62.810 63.200 0.055 0.000 1.067 36 S HN 0.656 nan 8.310 nan 0.000 0.610 37 N N 1.249 120.086 118.700 0.227 0.000 2.405 37 N HA 0.476 5.215 4.740 -0.003 0.000 0.299 37 N C -1.309 174.405 175.510 0.340 0.000 1.075 37 N CA -0.470 52.755 53.050 0.292 0.000 0.884 37 N CB 1.123 39.829 38.487 0.365 0.000 1.194 37 N HN 0.291 nan 8.380 nan 0.000 0.491 38 F N 1.943 121.976 119.950 0.137 0.000 2.391 38 F HA 0.676 5.201 4.527 -0.003 0.000 0.359 38 F C -0.529 175.283 175.800 0.020 0.000 1.122 38 F CA -0.684 57.346 58.000 0.051 0.000 1.120 38 F CB 0.377 39.407 39.000 0.049 0.000 1.142 38 F HN 0.455 nan 8.300 nan 0.000 0.483 39 A N 6.042 128.699 122.820 -0.273 0.000 2.422 39 A HA 0.728 5.046 4.320 -0.003 0.000 0.302 39 A C -1.474 175.806 177.584 -0.508 0.000 1.041 39 A CA -0.555 51.159 52.037 -0.540 0.000 0.708 39 A CB 1.675 20.144 19.000 -0.886 0.000 1.257 39 A HN 0.969 nan 8.150 nan 0.000 0.414 40 V N -0.175 119.457 119.914 -0.470 0.000 2.789 40 V HA 0.907 5.025 4.120 -0.003 0.000 0.311 40 V C 0.391 176.454 176.094 -0.051 0.000 1.073 40 V CA -0.221 61.944 62.300 -0.226 0.000 0.921 40 V CB 1.225 32.840 31.823 -0.347 0.000 1.009 40 V HN 1.707 nan 8.190 nan 0.000 0.426 41 G N 2.164 111.020 108.800 0.094 0.000 2.305 41 G HA2 0.482 4.440 3.960 -0.003 0.000 0.243 41 G HA3 0.482 4.440 3.960 -0.003 0.000 0.243 41 G C 0.606 175.553 174.900 0.078 0.000 1.288 41 G CA 0.202 45.332 45.100 0.051 0.000 0.901 41 G HN 1.941 nan 8.290 nan 0.000 0.516 42 A N 1.563 124.404 122.820 0.035 0.000 2.571 42 A HA 0.781 5.099 4.320 -0.003 0.000 0.274 42 A C 0.832 178.327 177.584 -0.149 0.000 1.196 42 A CA 0.784 52.860 52.037 0.064 0.000 0.957 42 A CB 0.180 19.202 19.000 0.037 0.000 1.150 42 A HN 1.800 nan 8.150 nan 0.000 0.539 43 A N 0.499 123.061 122.820 -0.431 0.000 2.606 43 A HA 0.766 5.084 4.320 -0.003 0.000 0.293 43 A C -3.213 173.783 177.584 -0.980 0.000 1.082 43 A CA -1.592 49.994 52.037 -0.752 0.000 0.685 43 A CB 0.941 19.751 19.000 -0.317 0.000 1.284 43 A HN 0.029 nan 8.150 nan 0.000 0.408 44 P HA 0.151 nan 4.420 nan 0.000 0.266 44 P C -0.986 176.180 177.300 -0.225 0.000 1.195 44 P CA 0.682 63.485 63.100 -0.495 0.000 0.768 44 P CB 0.374 31.931 31.700 -0.237 0.000 0.838 45 H N 2.926 121.844 119.070 -0.254 0.000 2.974 45 H HA 0.232 4.786 4.556 -0.003 0.000 0.366 45 H C -2.129 173.058 175.328 -0.235 0.000 1.155 45 H CA -1.736 54.159 56.048 -0.256 0.000 1.186 45 H CB 2.184 31.753 29.762 -0.322 0.000 1.799 45 H HN 0.053 nan 8.280 nan 0.000 0.541 46 P HA -0.103 nan 4.420 nan 0.000 0.216 46 P C 0.989 178.297 177.300 0.014 0.000 1.150 46 P CA 1.495 64.402 63.100 -0.322 0.000 0.843 46 P CB -0.018 31.314 31.700 -0.613 0.000 0.787 47 F N -1.974 118.044 119.950 0.113 0.000 2.797 47 F HA 0.147 4.672 4.527 -0.003 0.000 0.302 47 F C 0.885 176.461 175.800 -0.373 0.000 1.130 47 F CA -0.549 57.403 58.000 -0.081 0.000 1.387 47 F CB 0.114 39.098 39.000 -0.027 0.000 1.107 47 F HN -0.197 nan 8.300 nan 0.000 0.577 48 L N 0.710 121.844 121.223 -0.148 0.000 2.296 48 L HA 0.279 4.617 4.340 -0.003 0.000 0.286 48 L C 0.913 177.661 176.870 -0.202 0.000 1.023 48 L CA -0.683 53.957 54.840 -0.333 0.000 0.812 48 L CB 1.124 42.993 42.059 -0.318 0.000 1.223 48 L HN 0.102 nan 8.230 nan 0.000 0.421 49 H N 3.061 122.096 119.070 -0.058 0.000 2.448 49 H HA 0.109 4.663 4.556 -0.003 0.000 0.292 49 H C 0.305 175.612 175.328 -0.034 0.000 1.035 49 H CA 0.510 56.535 56.048 -0.038 0.000 1.349 49 H CB 0.363 30.089 29.762 -0.060 0.000 1.425 49 H HN 0.555 nan 8.280 nan 0.000 0.539 50 R N -0.695 119.834 120.500 0.048 0.000 2.734 50 R HA 0.449 4.788 4.340 -0.003 0.000 0.271 50 R C -1.696 174.610 176.300 0.009 0.000 1.021 50 R CA -0.996 55.078 56.100 -0.043 0.000 0.893 50 R CB 1.833 32.093 30.300 -0.068 0.000 1.244 50 R HN 0.038 nan 8.270 nan 0.000 0.464 51 Y N -2.052 118.222 120.300 -0.043 0.000 2.670 51 Y HA 0.481 5.029 4.550 -0.003 0.000 0.334 51 Y C -1.561 174.365 175.900 0.042 0.000 1.185 51 Y CA -1.757 56.322 58.100 -0.035 0.000 1.053 51 Y CB 0.624 39.040 38.460 -0.073 0.000 1.298 51 Y HN 0.592 nan 8.280 nan 0.000 0.459 52 Y N 2.705 123.069 120.300 0.108 0.000 2.496 52 Y HA 0.309 4.857 4.550 -0.003 0.000 0.334 52 Y C -0.473 175.464 175.900 0.060 0.000 1.080 52 Y CA -0.552 57.555 58.100 0.011 0.000 1.355 52 Y CB 0.766 39.197 38.460 -0.048 0.000 1.193 52 Y HN 0.686 nan 8.280 nan 0.000 0.523 53 Q N 7.134 126.844 119.800 -0.150 0.000 2.506 53 Q HA 0.269 4.608 4.340 -0.003 0.000 0.242 53 Q C 0.925 176.633 176.000 -0.487 0.000 1.060 53 Q CA -0.421 55.238 55.803 -0.240 0.000 0.826 53 Q CB 0.936 29.596 28.738 -0.130 0.000 1.169 53 Q HN 0.802 nan 8.270 nan 0.000 0.521 54 R N 1.057 121.073 120.500 -0.806 0.000 2.127 54 R HA -0.214 4.125 4.340 -0.003 0.000 0.238 54 R C 2.154 178.230 176.300 -0.373 0.000 1.134 54 R CA 1.555 57.127 56.100 -0.879 0.000 0.975 54 R CB 0.084 29.660 30.300 -1.207 0.000 0.865 54 R HN 0.595 nan 8.270 nan 0.000 0.447 55 Q N 0.978 120.638 119.800 -0.233 0.000 2.291 55 Q HA -0.135 4.204 4.340 -0.003 0.000 0.205 55 Q C 1.587 177.551 176.000 -0.060 0.000 0.970 55 Q CA 1.412 57.157 55.803 -0.096 0.000 0.876 55 Q CB -0.080 28.618 28.738 -0.066 0.000 0.935 55 Q HN 0.439 nan 8.270 nan 0.000 0.455 56 L N 1.002 122.175 121.223 -0.082 0.000 2.558 56 L HA 0.182 4.520 4.340 -0.003 0.000 0.225 56 L C 1.029 177.898 176.870 -0.003 0.000 1.128 56 L CA -0.058 54.759 54.840 -0.038 0.000 0.868 56 L CB 0.296 42.328 42.059 -0.045 0.000 1.006 56 L HN 0.011 nan 8.230 nan 0.000 0.454 57 S N -0.352 115.350 115.700 0.003 0.000 2.420 57 S HA 0.143 4.611 4.470 -0.003 0.000 0.313 57 S C 1.268 175.933 174.600 0.108 0.000 1.079 57 S CA -0.442 57.806 58.200 0.081 0.000 1.104 57 S CB 1.065 64.356 63.200 0.151 0.000 0.969 57 S HN 0.323 nan 8.310 nan 0.000 0.471 58 S N 3.130 118.882 115.700 0.087 0.000 2.474 58 S HA -0.100 4.368 4.470 -0.003 0.000 0.235 58 S C 1.505 176.161 174.600 0.092 0.000 0.997 58 S CA 1.173 59.420 58.200 0.078 0.000 0.949 58 S CB -0.747 62.484 63.200 0.052 0.000 0.766 58 S HN 0.845 nan 8.310 nan 0.000 0.517 59 T N -2.519 112.106 114.554 0.117 0.000 3.107 59 T HA 0.203 4.551 4.350 -0.003 0.000 0.249 59 T C 0.274 175.059 174.700 0.141 0.000 1.096 59 T CA -0.533 61.632 62.100 0.109 0.000 1.012 59 T CB -0.682 68.247 68.868 0.102 0.000 0.977 59 T HN 0.420 nan 8.240 nan 0.000 0.527 60 Y N 3.192 123.539 120.300 0.077 0.000 2.526 60 Y HA 0.398 4.946 4.550 -0.003 0.000 0.330 60 Y C 0.156 176.095 175.900 0.065 0.000 1.156 60 Y CA -1.116 57.040 58.100 0.094 0.000 1.419 60 Y CB 0.381 38.884 38.460 0.072 0.000 1.250 60 Y HN 0.042 nan 8.280 nan 0.000 0.540 61 R N 4.776 124.805 120.500 -0.785 0.000 2.439 61 R HA 0.176 4.514 4.340 -0.003 0.000 0.310 61 R C -1.380 174.406 176.300 -0.857 0.000 0.955 61 R CA -1.031 54.704 56.100 -0.609 0.000 0.853 61 R CB 1.111 31.256 30.300 -0.259 0.000 1.171 61 R HN 0.640 nan 8.270 nan 0.000 0.449 62 D N 3.115 123.174 120.400 -0.569 0.000 2.351 62 D HA 0.055 4.693 4.640 -0.003 0.000 0.251 62 D C 0.697 176.933 176.300 -0.107 0.000 1.137 62 D CA -0.054 53.796 54.000 -0.250 0.000 0.879 62 D CB 1.196 41.988 40.800 -0.014 0.000 1.181 62 D HN 0.483 nan 8.370 nan 0.000 0.448 63 L N 3.350 124.556 121.223 -0.028 0.000 2.591 63 L HA 0.170 4.508 4.340 -0.003 0.000 0.228 63 L C 0.831 177.716 176.870 0.026 0.000 1.133 63 L CA -0.074 54.768 54.840 0.004 0.000 0.880 63 L CB -0.126 41.954 42.059 0.035 0.000 1.033 63 L HN 0.474 nan 8.230 nan 0.000 0.450 64 R N 0.865 121.389 120.500 0.040 0.000 3.264 64 R HA -0.194 4.144 4.340 -0.003 0.000 0.251 64 R C -0.172 176.156 176.300 0.047 0.000 0.971 64 R CA 0.667 56.793 56.100 0.043 0.000 0.658 64 R CB -1.419 28.897 30.300 0.027 0.000 1.095 64 R HN 0.251 nan 8.270 nan 0.000 0.443 65 K N -0.383 120.055 120.400 0.063 0.000 2.557 65 K HA 0.448 4.766 4.320 -0.003 0.000 0.257 65 K C -0.240 176.410 176.600 0.083 0.000 0.933 65 K CA -0.134 56.190 56.287 0.062 0.000 0.820 65 K CB 1.710 34.244 32.500 0.056 0.000 1.330 65 K HN 0.153 nan 8.250 nan 0.000 0.432 66 G N 1.134 109.979 108.800 0.075 0.000 2.502 66 G HA2 0.586 4.544 3.960 -0.003 0.000 0.305 66 G HA3 0.586 4.544 3.960 -0.003 0.000 0.305 66 G C -1.275 173.684 174.900 0.099 0.000 1.190 66 G CA -0.510 44.647 45.100 0.095 0.000 0.933 66 G HN 0.380 nan 8.290 nan 0.000 0.503 67 V N 0.199 120.190 119.914 0.129 0.000 2.851 67 V HA 0.684 4.803 4.120 -0.003 0.000 0.307 67 V C -2.058 174.054 176.094 0.031 0.000 1.129 67 V CA -0.928 61.423 62.300 0.085 0.000 0.932 67 V CB 1.898 33.799 31.823 0.131 0.000 1.024 67 V HN 0.802 nan 8.190 nan 0.000 0.426 68 Y N 5.117 125.265 120.300 -0.254 0.000 2.391 68 Y HA 0.792 5.340 4.550 -0.003 0.000 0.341 68 Y C -1.136 174.380 175.900 -0.639 0.000 0.965 68 Y CA -0.685 57.173 58.100 -0.404 0.000 1.067 68 Y CB 2.191 40.506 38.460 -0.242 0.000 1.199 68 Y HN 0.455 nan 8.280 nan 0.000 0.450 69 V N 8.914 127.832 119.914 -1.660 0.000 2.447 69 V HA 0.474 4.592 4.120 -0.003 0.000 0.292 69 V C -2.615 172.469 176.094 -1.684 0.000 1.021 69 V CA -1.432 59.917 62.300 -1.585 0.000 0.850 69 V CB 1.796 32.532 31.823 -1.812 0.000 1.005 69 V HN 0.663 nan 8.190 nan 0.000 0.426 70 P HA 0.607 nan 4.420 nan 0.000 0.301 70 P C -1.792 175.116 177.300 -0.653 0.000 1.350 70 P CA -0.530 62.084 63.100 -0.811 0.000 0.941 70 P CB 2.082 33.541 31.700 -0.401 0.000 1.128 71 Y N -0.656 119.551 120.300 -0.155 0.000 2.730 71 Y HA 0.328 4.876 4.550 -0.003 0.000 0.325 71 Y C 2.312 178.203 175.900 -0.014 0.000 1.132 71 Y CA -0.553 57.516 58.100 -0.051 0.000 1.206 71 Y CB -0.038 38.433 38.460 0.017 0.000 1.390 71 Y HN 0.176 nan 8.280 nan 0.000 0.555 72 T N -0.372 114.301 114.554 0.198 0.000 2.759 72 T HA -0.195 4.153 4.350 -0.003 0.000 0.269 72 T C 0.367 175.135 174.700 0.114 0.000 1.042 72 T CA 1.442 63.603 62.100 0.102 0.000 1.140 72 T CB -0.138 68.764 68.868 0.058 0.000 0.864 72 T HN 0.427 nan 8.240 nan 0.000 0.455 73 Q N 0.022 119.924 119.800 0.169 0.000 2.327 73 Q HA 0.476 4.814 4.340 -0.003 0.000 0.270 73 Q C -0.202 175.965 176.000 0.277 0.000 1.022 73 Q CA -0.226 55.679 55.803 0.171 0.000 0.773 73 Q CB 1.240 30.056 28.738 0.130 0.000 1.251 73 Q HN 0.446 nan 8.270 nan 0.000 0.457 74 G N 1.846 110.788 108.800 0.238 0.000 2.781 74 G HA2 0.192 4.150 3.960 -0.003 0.000 0.683 74 G HA3 0.192 4.150 3.960 -0.003 0.000 0.683 74 G C -1.084 173.928 174.900 0.187 0.000 1.390 74 G CA -0.428 44.847 45.100 0.292 0.000 0.850 74 G HN 1.252 nan 8.290 nan 0.000 0.557 75 A N 0.090 122.956 122.820 0.076 0.000 2.597 75 A HA 0.899 5.217 4.320 -0.003 0.000 0.292 75 A C -0.751 176.700 177.584 -0.222 0.000 1.057 75 A CA 0.310 52.165 52.037 -0.304 0.000 0.674 75 A CB 1.040 19.844 19.000 -0.327 0.000 1.278 75 A HN 2.424 nan 8.150 nan 0.000 0.416 76 W N -0.602 120.377 121.300 -0.534 0.000 3.075 76 W HA 0.829 5.488 4.660 -0.003 0.000 0.334 76 W C -0.773 175.585 176.519 -0.269 0.000 1.243 76 W CA -0.649 56.490 57.345 -0.344 0.000 1.170 76 W CB 1.419 30.607 29.460 -0.453 0.000 1.452 76 W HN 1.584 nan 8.180 nan 0.000 0.572 77 A N 0.976 124.043 122.820 0.413 0.000 2.414 77 A HA 0.949 5.267 4.320 -0.003 0.000 0.306 77 A C -0.540 177.319 177.584 0.458 0.000 1.054 77 A CA -0.028 52.235 52.037 0.375 0.000 0.724 77 A CB 1.660 20.844 19.000 0.308 0.000 1.267 77 A HN 1.417 nan 8.150 nan 0.000 0.418 78 G N 0.078 109.133 108.800 0.425 0.000 2.682 78 G HA2 0.626 4.584 3.960 -0.003 0.000 0.303 78 G HA3 0.626 4.584 3.960 -0.003 0.000 0.303 78 G C -1.584 173.451 174.900 0.225 0.000 1.341 78 G CA -0.632 44.645 45.100 0.295 0.000 0.784 78 G HN 0.696 nan 8.290 nan 0.000 0.497 79 E N -0.186 120.120 120.200 0.178 0.000 2.199 79 E HA 0.499 4.847 4.350 -0.003 0.000 0.269 79 E C -0.638 176.079 176.600 0.195 0.000 0.899 79 E CA -0.582 55.918 56.400 0.166 0.000 0.772 79 E CB 2.700 32.486 29.700 0.143 0.000 1.155 79 E HN 0.240 nan 8.360 nan 0.000 0.408 80 L N 1.888 123.219 121.223 0.180 0.000 2.375 80 L HA 0.661 4.999 4.340 -0.003 0.000 0.271 80 L C 0.648 177.634 176.870 0.193 0.000 1.107 80 L CA -0.068 54.881 54.840 0.181 0.000 0.806 80 L CB 1.054 43.197 42.059 0.140 0.000 1.146 80 L HN 0.738 nan 8.230 nan 0.000 0.447 81 G N 0.369 109.293 108.800 0.206 0.000 2.554 81 G HA2 0.595 4.553 3.960 -0.003 0.000 0.306 81 G HA3 0.595 4.553 3.960 -0.003 0.000 0.306 81 G C -1.316 173.662 174.900 0.130 0.000 1.320 81 G CA -0.035 45.138 45.100 0.122 0.000 0.800 81 G HN 0.591 nan 8.290 nan 0.000 0.481 82 T N -2.087 112.480 114.554 0.022 0.000 2.900 82 T HA 0.758 5.106 4.350 -0.003 0.000 0.303 82 T C -1.675 173.110 174.700 0.142 0.000 1.142 82 T CA -0.614 61.547 62.100 0.102 0.000 1.007 82 T CB 2.968 71.862 68.868 0.043 0.000 1.156 82 T HN 0.727 nan 8.240 nan 0.000 0.490 83 D N -0.041 120.482 120.400 0.207 0.000 2.671 83 D HA 0.336 4.974 4.640 -0.003 0.000 0.273 83 D C -0.957 175.452 176.300 0.181 0.000 1.264 83 D CA -0.666 53.474 54.000 0.235 0.000 0.788 83 D CB 1.750 42.788 40.800 0.396 0.000 1.324 83 D HN 0.707 nan 8.370 nan 0.000 0.424 84 L N 0.883 122.199 121.223 0.154 0.000 2.380 84 L HA 0.496 4.834 4.340 -0.003 0.000 0.273 84 L C -0.177 176.775 176.870 0.137 0.000 1.138 84 L CA -0.473 54.438 54.840 0.118 0.000 0.832 84 L CB 1.023 43.135 42.059 0.087 0.000 1.124 84 L HN 0.086 nan 8.230 nan 0.000 0.454 85 V N 2.241 122.239 119.914 0.140 0.000 2.686 85 V HA 0.506 4.624 4.120 -0.003 0.000 0.306 85 V C -0.354 175.813 176.094 0.122 0.000 1.065 85 V CA -0.408 61.985 62.300 0.155 0.000 0.894 85 V CB 2.094 34.071 31.823 0.258 0.000 1.004 85 V HN 0.850 nan 8.190 nan 0.000 0.424 86 S N 4.031 119.770 115.700 0.064 0.000 2.632 86 S HA 0.769 5.237 4.470 -0.003 0.000 0.289 86 S C -0.838 173.759 174.600 -0.005 0.000 1.115 86 S CA -0.615 57.607 58.200 0.038 0.000 0.889 86 S CB 2.062 65.271 63.200 0.014 0.000 1.116 86 S HN 0.562 nan 8.310 nan 0.000 0.486 87 I N 2.369 122.932 120.570 -0.012 0.000 2.466 87 I HA 0.277 4.446 4.170 -0.003 0.000 0.279 87 I C -2.112 173.970 176.117 -0.059 0.000 1.033 87 I CA -2.167 59.111 61.300 -0.036 0.000 1.123 87 I CB 1.898 39.883 38.000 -0.024 0.000 1.237 87 I HN 0.375 nan 8.210 nan 0.000 0.460 88 P HA -0.218 nan 4.420 nan 0.000 0.217 88 P C 0.720 177.779 177.300 -0.402 0.000 1.158 88 P CA 1.707 64.623 63.100 -0.307 0.000 0.887 88 P CB 0.022 31.451 31.700 -0.452 0.000 0.792 89 H N -1.760 117.325 119.070 0.025 0.000 2.550 89 H HA 0.462 5.016 4.556 -0.003 0.000 0.304 89 H C 1.155 176.501 175.328 0.030 0.000 1.086 89 H CA 0.222 56.286 56.048 0.027 0.000 1.089 89 H CB -0.132 29.646 29.762 0.028 0.000 1.528 89 H HN 0.146 nan 8.280 nan 0.000 0.539 90 G N 1.239 110.079 108.800 0.067 0.000 3.211 90 G HA2 0.292 4.250 3.960 -0.003 0.000 0.167 90 G HA3 0.292 4.250 3.960 -0.003 0.000 0.167 90 G C -2.421 172.512 174.900 0.055 0.000 1.212 90 G CA -1.233 43.909 45.100 0.070 0.000 0.928 90 G HN -0.060 nan 8.290 nan 0.000 0.607 91 P HA 0.072 nan 4.420 nan 0.000 0.269 91 P C -0.771 176.539 177.300 0.017 0.000 1.215 91 P CA -0.138 62.985 63.100 0.038 0.000 0.780 91 P CB 0.832 32.547 31.700 0.026 0.000 0.898 92 N N 1.816 120.524 118.700 0.013 0.000 3.245 92 N HA 0.231 4.969 4.740 -0.003 0.000 0.296 92 N C -0.533 174.973 175.510 -0.007 0.000 1.254 92 N CA -0.299 52.754 53.050 0.003 0.000 1.190 92 N CB -0.965 37.528 38.487 0.009 0.000 1.460 92 N HN 0.233 nan 8.380 nan 0.000 0.538 93 V N -1.960 117.946 119.914 -0.013 0.000 3.206 93 V HA 0.746 4.864 4.120 -0.003 0.000 0.305 93 V C -0.371 175.712 176.094 -0.020 0.000 1.257 93 V CA -0.813 61.469 62.300 -0.030 0.000 1.057 93 V CB 1.832 33.619 31.823 -0.060 0.000 1.075 93 V HN 0.098 nan 8.190 nan 0.000 0.443 94 T N 1.563 116.100 114.554 -0.028 0.000 2.921 94 T HA 0.768 5.116 4.350 -0.003 0.000 0.297 94 T C -0.621 174.059 174.700 -0.033 0.000 1.013 94 T CA -0.245 61.851 62.100 -0.008 0.000 0.990 94 T CB 1.462 70.332 68.868 0.003 0.000 1.023 94 T HN 1.702 nan 8.240 nan 0.000 0.447 95 V N 0.992 120.891 119.914 -0.024 0.000 3.040 95 V HA 0.764 4.882 4.120 -0.003 0.000 0.312 95 V C -0.488 175.602 176.094 -0.006 0.000 1.115 95 V CA -1.594 60.666 62.300 -0.066 0.000 0.998 95 V CB 2.058 33.766 31.823 -0.192 0.000 1.042 95 V HN 0.851 nan 8.190 nan 0.000 0.433 96 R N 1.912 122.402 120.500 -0.016 0.000 2.202 96 R HA 0.782 5.120 4.340 -0.003 0.000 0.334 96 R C -0.239 176.082 176.300 0.035 0.000 1.036 96 R CA 0.355 56.473 56.100 0.031 0.000 0.878 96 R CB 0.712 31.022 30.300 0.017 0.000 1.067 96 R HN 1.257 nan 8.270 nan 0.000 0.457 97 A N 4.046 126.938 122.820 0.118 0.000 2.386 97 A HA 0.456 4.774 4.320 -0.003 0.000 0.308 97 A C -0.924 176.797 177.584 0.228 0.000 1.128 97 A CA -1.064 51.073 52.037 0.168 0.000 0.789 97 A CB 1.181 20.368 19.000 0.313 0.000 1.325 97 A HN 0.778 nan 8.150 nan 0.000 0.437 98 N N 0.443 119.282 118.700 0.232 0.000 2.520 98 N HA 0.431 5.169 4.740 -0.003 0.000 0.273 98 N C -0.906 174.786 175.510 0.303 0.000 1.155 98 N CA 0.527 53.711 53.050 0.223 0.000 0.967 98 N CB 0.722 39.320 38.487 0.186 0.000 1.092 98 N HN 0.507 nan 8.380 nan 0.000 0.457 99 I N 0.702 121.405 120.570 0.220 0.000 2.569 99 I HA 0.372 4.540 4.170 -0.003 0.000 0.290 99 I C -0.392 175.772 176.117 0.079 0.000 1.088 99 I CA -1.085 60.260 61.300 0.074 0.000 1.047 99 I CB 2.035 40.032 38.000 -0.004 0.000 1.237 99 I HN 0.343 nan 8.210 nan 0.000 0.421 100 A N 4.664 127.464 122.820 -0.033 0.000 2.249 100 A HA 0.792 5.110 4.320 -0.003 0.000 0.314 100 A C 0.095 177.621 177.584 -0.096 0.000 1.290 100 A CA -0.500 51.556 52.037 0.033 0.000 0.893 100 A CB 0.781 19.865 19.000 0.139 0.000 1.165 100 A HN 0.816 nan 8.150 nan 0.000 0.530 101 A N 3.931 126.778 122.820 0.044 0.000 2.343 101 A HA 0.534 4.852 4.320 -0.003 0.000 0.305 101 A C 0.068 177.652 177.584 -0.001 0.000 1.308 101 A CA -0.276 51.791 52.037 0.048 0.000 0.949 101 A CB -0.479 18.570 19.000 0.082 0.000 1.148 101 A HN 0.765 nan 8.150 nan 0.000 0.545 102 I N 3.612 124.130 120.570 -0.087 0.000 2.436 102 I HA 0.058 4.226 4.170 -0.003 0.000 0.289 102 I C 1.490 177.639 176.117 0.054 0.000 1.083 102 I CA 0.329 61.604 61.300 -0.041 0.000 1.372 102 I CB 0.928 38.860 38.000 -0.113 0.000 1.408 102 I HN 0.830 nan 8.210 nan 0.000 0.516 103 T N 0.688 115.297 114.554 0.093 0.000 2.985 103 T HA 0.260 4.608 4.350 -0.003 0.000 0.254 103 T C 0.377 175.134 174.700 0.096 0.000 1.021 103 T CA -0.109 62.024 62.100 0.055 0.000 0.957 103 T CB 0.390 69.280 68.868 0.037 0.000 1.047 103 T HN 0.445 nan 8.240 nan 0.000 0.511 104 E N 0.880 121.182 120.200 0.171 0.000 2.352 104 E HA 0.624 4.972 4.350 -0.003 0.000 0.280 104 E C -1.447 175.311 176.600 0.263 0.000 0.930 104 E CA -0.359 56.156 56.400 0.192 0.000 0.765 104 E CB 2.340 32.130 29.700 0.149 0.000 1.219 104 E HN 0.364 nan 8.360 nan 0.000 0.434 105 S N 1.801 117.668 115.700 0.279 0.000 2.588 105 S HA 0.719 5.187 4.470 -0.003 0.000 0.269 105 S C -1.737 173.023 174.600 0.267 0.000 1.157 105 S CA -1.064 57.308 58.200 0.288 0.000 0.824 105 S CB 1.786 65.185 63.200 0.331 0.000 1.126 105 S HN 0.345 nan 8.310 nan 0.000 0.464 106 D N 0.303 120.844 120.400 0.235 0.000 2.686 106 D HA 0.407 5.045 4.640 -0.003 0.000 0.249 106 D C -0.775 175.665 176.300 0.234 0.000 1.260 106 D CA -0.426 53.702 54.000 0.212 0.000 0.910 106 D CB 0.887 41.780 40.800 0.156 0.000 1.323 106 D HN 0.725 nan 8.370 nan 0.000 0.561 107 K N 2.284 122.836 120.400 0.254 0.000 3.035 107 K HA -0.251 4.067 4.320 -0.003 0.000 0.262 107 K C -0.036 176.738 176.600 0.290 0.000 1.024 107 K CA 0.612 57.050 56.287 0.250 0.000 0.748 107 K CB -1.287 31.328 32.500 0.192 0.000 1.247 107 K HN 0.451 nan 8.250 nan 0.000 0.482 108 F N 0.214 120.224 119.950 0.100 0.000 2.389 108 F HA 0.274 4.799 4.527 -0.003 0.000 0.275 108 F C 0.712 176.487 175.800 -0.042 0.000 1.009 108 F CA -0.093 57.921 58.000 0.023 0.000 1.187 108 F CB 0.153 39.088 39.000 -0.108 0.000 1.139 108 F HN -0.054 nan 8.300 nan 0.000 0.613 109 F N 1.942 121.792 119.950 -0.168 0.000 2.545 109 F HA 0.224 4.749 4.527 -0.003 0.000 0.348 109 F C 0.107 175.703 175.800 -0.339 0.000 1.163 109 F CA 0.174 57.833 58.000 -0.568 0.000 1.331 109 F CB 0.161 38.848 39.000 -0.523 0.000 1.138 109 F HN -0.226 nan 8.300 nan 0.000 0.602 110 I N 2.219 122.496 120.570 -0.488 0.000 2.389 110 I HA 0.131 4.300 4.170 -0.003 0.000 0.288 110 I C -0.071 175.631 176.117 -0.692 0.000 0.999 110 I CA -0.664 60.364 61.300 -0.454 0.000 1.129 110 I CB 1.459 39.263 38.000 -0.327 0.000 1.288 110 I HN 0.589 nan 8.210 nan 0.000 0.444 111 N N 4.620 122.613 118.700 -1.179 0.000 2.359 111 N HA -0.020 4.718 4.740 -0.003 0.000 0.261 111 N C 1.120 176.302 175.510 -0.547 0.000 1.267 111 N CA 1.221 53.515 53.050 -1.260 0.000 0.864 111 N CB 0.503 38.129 38.487 -1.435 0.000 1.063 111 N HN 1.008 nan 8.380 nan 0.000 0.474 112 G N 1.747 110.334 108.800 -0.354 0.000 2.184 112 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.264 112 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.264 112 G C 0.915 175.727 174.900 -0.147 0.000 0.975 112 G CA 0.723 45.722 45.100 -0.168 0.000 0.642 112 G HN 0.778 nan 8.290 nan 0.000 0.536 113 S N -0.111 115.421 115.700 -0.280 0.000 2.453 113 S HA 0.030 4.499 4.470 -0.003 0.000 0.231 113 S C 1.392 175.932 174.600 -0.100 0.000 1.005 113 S CA 1.325 59.401 58.200 -0.206 0.000 0.949 113 S CB -0.187 62.709 63.200 -0.506 0.000 0.774 113 S HN 1.521 nan 8.310 nan 0.000 0.510 114 N N 0.403 118.965 118.700 -0.229 0.000 2.909 114 N HA -0.116 4.622 4.740 -0.003 0.000 0.242 114 N C -0.438 174.805 175.510 -0.446 0.000 0.975 114 N CA 1.486 54.421 53.050 -0.193 0.000 0.921 114 N CB -1.779 36.698 38.487 -0.017 0.000 1.112 114 N HN 0.882 nan 8.380 nan 0.000 0.581 115 W N -0.409 120.645 121.300 -0.409 0.000 2.627 115 W HA 0.686 5.344 4.660 -0.003 0.000 0.339 115 W C 0.084 176.490 176.519 -0.189 0.000 1.058 115 W CA -0.632 56.476 57.345 -0.396 0.000 1.223 115 W CB 0.487 29.814 29.460 -0.222 0.000 1.389 115 W HN -0.014 nan 8.180 nan 0.000 0.541 116 E N 1.296 121.593 120.200 0.163 0.000 2.660 116 E HA 0.376 4.724 4.350 -0.003 0.000 0.216 116 E C 0.496 177.298 176.600 0.337 0.000 0.986 116 E CA -0.087 56.347 56.400 0.056 0.000 1.037 116 E CB 1.380 31.025 29.700 -0.092 0.000 1.041 116 E HN 0.639 nan 8.360 nan 0.000 0.480 117 G N 0.290 109.394 108.800 0.507 0.000 2.600 117 G HA2 0.606 4.564 3.960 -0.003 0.000 0.293 117 G HA3 0.606 4.564 3.960 -0.003 0.000 0.293 117 G C -1.833 173.239 174.900 0.287 0.000 1.408 117 G CA -0.700 44.616 45.100 0.361 0.000 0.782 117 G HN 0.072 nan 8.290 nan 0.000 0.482 118 I N -0.230 120.451 120.570 0.183 0.000 2.619 118 I HA 0.624 4.792 4.170 -0.003 0.000 0.292 118 I C -1.580 174.654 176.117 0.197 0.000 1.100 118 I CA -1.181 60.192 61.300 0.120 0.000 1.043 118 I CB 2.059 40.203 38.000 0.241 0.000 1.239 118 I HN 0.448 nan 8.210 nan 0.000 0.420 119 L N 8.046 129.315 121.223 0.077 0.000 2.297 119 L HA 0.598 4.936 4.340 -0.003 0.000 0.277 119 L C 0.114 176.972 176.870 -0.019 0.000 1.040 119 L CA -0.088 54.768 54.840 0.025 0.000 0.867 119 L CB 0.815 42.745 42.059 -0.215 0.000 1.244 119 L HN 0.636 nan 8.230 nan 0.000 0.433 120 G N 5.105 113.958 108.800 0.090 0.000 2.389 120 G HA2 0.313 4.271 3.960 -0.003 0.000 0.287 120 G HA3 0.313 4.271 3.960 -0.003 0.000 0.287 120 G C 0.534 175.449 174.900 0.025 0.000 1.126 120 G CA -0.357 44.787 45.100 0.074 0.000 1.073 120 G HN 0.734 nan 8.290 nan 0.000 0.429 121 L N 1.988 123.176 121.223 -0.057 0.000 2.592 121 L HA 0.235 4.574 4.340 -0.003 0.000 0.227 121 L C 1.893 178.777 176.870 0.025 0.000 1.127 121 L CA -0.166 54.601 54.840 -0.121 0.000 0.884 121 L CB -0.150 41.620 42.059 -0.480 0.000 1.065 121 L HN 0.572 nan 8.230 nan 0.000 0.457 122 A N -0.970 121.853 122.820 0.005 0.000 2.249 122 A HA 0.398 4.717 4.320 -0.003 0.000 0.281 122 A C -0.587 176.818 177.584 -0.298 0.000 1.127 122 A CA -0.261 51.642 52.037 -0.223 0.000 0.833 122 A CB 0.067 19.007 19.000 -0.100 0.000 1.140 122 A HN 0.092 nan 8.150 nan 0.000 0.502 123 Y N -1.218 118.982 120.300 -0.167 0.000 2.299 123 Y HA 0.358 4.906 4.550 -0.002 0.000 0.335 123 Y C 1.718 177.610 175.900 -0.014 0.000 1.287 123 Y CA 0.456 58.522 58.100 -0.057 0.000 1.424 123 Y CB 0.575 39.003 38.460 -0.054 0.000 1.326 123 Y HN 0.673 nan 8.280 nan 0.000 0.567 124 A N 0.529 123.468 122.820 0.198 0.000 2.024 124 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 124 A C 2.011 179.653 177.584 0.096 0.000 1.164 124 A CA 1.809 53.920 52.037 0.123 0.000 0.643 124 A CB -0.750 18.318 19.000 0.114 0.000 0.806 124 A HN 0.954 nan 8.150 nan 0.000 0.451 125 E N 0.122 120.391 120.200 0.115 0.000 2.130 125 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 125 E C 1.433 178.075 176.600 0.071 0.000 0.998 125 E CA 1.512 57.967 56.400 0.092 0.000 0.806 125 E CB -0.224 29.549 29.700 0.122 0.000 0.738 125 E HN 0.841 nan 8.360 nan 0.000 0.459 126 I N -2.257 118.323 120.570 0.017 0.000 3.884 126 I HA 0.395 4.563 4.170 -0.003 0.000 0.330 126 I C 0.322 176.423 176.117 -0.027 0.000 1.451 126 I CA -0.632 60.630 61.300 -0.064 0.000 1.165 126 I CB 0.391 38.188 38.000 -0.338 0.000 1.097 126 I HN -0.120 nan 8.210 nan 0.000 0.404 127 A N 1.984 124.816 122.820 0.020 0.000 2.340 127 A HA 0.628 4.946 4.320 -0.003 0.000 0.268 127 A C 0.147 177.746 177.584 0.024 0.000 1.100 127 A CA -0.452 51.610 52.037 0.041 0.000 0.803 127 A CB 0.532 19.574 19.000 0.070 0.000 1.043 127 A HN 0.458 nan 8.150 nan 0.000 0.488 128 R N 1.869 122.379 120.500 0.015 0.000 2.589 128 R HA 0.330 4.669 4.340 -0.003 0.000 0.293 128 R C -2.251 174.063 176.300 0.024 0.000 0.963 128 R CA -1.739 54.351 56.100 -0.017 0.000 0.905 128 R CB 1.214 31.447 30.300 -0.112 0.000 1.144 128 R HN 0.411 nan 8.270 nan 0.000 0.459 129 P HA -0.137 nan 4.420 nan 0.000 0.220 129 P C -0.638 176.670 177.300 0.015 0.000 1.148 129 P CA 1.393 64.499 63.100 0.011 0.000 0.803 129 P CB 0.288 32.003 31.700 0.024 0.000 0.782 130 D N -3.855 116.561 120.400 0.027 0.000 2.713 130 D HA 0.041 4.680 4.640 -0.003 0.000 0.306 130 D C -0.253 176.070 176.300 0.039 0.000 1.299 130 D CA -0.662 53.355 54.000 0.028 0.000 0.823 130 D CB -0.449 40.366 40.800 0.026 0.000 1.353 130 D HN -0.231 nan 8.370 nan 0.000 0.447 131 D N -0.812 119.611 120.400 0.039 0.000 2.392 131 D HA -0.112 4.526 4.640 -0.003 0.000 0.228 131 D C 1.175 177.504 176.300 0.048 0.000 1.003 131 D CA 1.036 55.065 54.000 0.048 0.000 0.917 131 D CB -0.448 40.380 40.800 0.045 0.000 0.890 131 D HN 0.293 nan 8.370 nan 0.000 0.532 132 S N -0.670 115.055 115.700 0.042 0.000 2.528 132 S HA 0.011 4.479 4.470 -0.003 0.000 0.219 132 S C 0.856 175.486 174.600 0.049 0.000 0.985 132 S CA -0.591 57.633 58.200 0.041 0.000 0.914 132 S CB -0.414 62.806 63.200 0.033 0.000 0.776 132 S HN 0.195 nan 8.310 nan 0.000 0.526 133 L N 3.513 124.772 121.223 0.060 0.000 2.356 133 L HA 0.366 4.704 4.340 -0.003 0.000 0.282 133 L C 0.208 177.129 176.870 0.085 0.000 1.132 133 L CA -0.270 54.615 54.840 0.076 0.000 0.923 133 L CB -0.053 42.059 42.059 0.088 0.000 1.278 133 L HN 0.307 nan 8.230 nan 0.000 0.436 134 E N 6.346 126.591 120.200 0.075 0.000 2.493 134 E HA 0.048 4.396 4.350 -0.003 0.000 0.255 134 E C -2.126 174.532 176.600 0.098 0.000 0.999 134 E CA -1.284 55.159 56.400 0.072 0.000 0.934 134 E CB 0.526 30.253 29.700 0.044 0.000 0.940 134 E HN 0.427 nan 8.360 nan 0.000 0.473 135 P HA -0.052 nan 4.420 nan 0.000 0.269 135 P C -0.042 177.343 177.300 0.141 0.000 1.215 135 P CA -0.145 63.044 63.100 0.147 0.000 0.780 135 P CB 0.360 32.134 31.700 0.124 0.000 0.898 136 F N 1.973 121.957 119.950 0.056 0.000 2.091 136 F HA -0.250 4.275 4.527 -0.003 0.000 0.299 136 F C 1.935 177.716 175.800 -0.032 0.000 1.103 136 F CA 1.621 59.605 58.000 -0.026 0.000 1.228 136 F CB -0.691 38.211 39.000 -0.162 0.000 0.984 136 F HN 0.208 nan 8.300 nan 0.000 0.477 137 F N 1.163 121.074 119.950 -0.065 0.000 2.216 137 F HA -0.166 4.359 4.527 -0.003 0.000 0.300 137 F C 2.084 177.793 175.800 -0.151 0.000 1.085 137 F CA 1.838 59.755 58.000 -0.138 0.000 1.326 137 F CB -0.582 38.413 39.000 -0.008 0.000 1.027 137 F HN -0.027 nan 8.300 nan 0.000 0.497 138 D N -0.848 119.568 120.400 0.026 0.000 2.117 138 D HA -0.139 4.499 4.640 -0.003 0.000 0.198 138 D C 2.456 178.675 176.300 -0.134 0.000 0.982 138 D CA 1.476 55.476 54.000 0.000 0.000 0.828 138 D CB -0.426 40.406 40.800 0.053 0.000 0.967 138 D HN 0.137 nan 8.370 nan 0.000 0.464 139 S N 0.322 115.891 115.700 -0.220 0.000 2.368 139 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 139 S C 1.805 176.171 174.600 -0.390 0.000 1.029 139 S CA 0.334 58.373 58.200 -0.270 0.000 0.988 139 S CB -0.258 62.770 63.200 -0.286 0.000 0.838 139 S HN 0.181 nan 8.310 nan 0.000 0.462 140 L N 2.054 122.899 121.223 -0.630 0.000 1.989 140 L HA -0.061 4.277 4.340 -0.003 0.000 0.211 140 L C 2.193 178.798 176.870 -0.442 0.000 1.071 140 L CA 1.751 56.196 54.840 -0.658 0.000 0.749 140 L CB -0.831 40.643 42.059 -0.976 0.000 0.890 140 L HN 0.139 nan 8.230 nan 0.000 0.431 141 V N -0.330 119.343 119.914 -0.401 0.000 2.407 141 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 141 V C 2.561 178.580 176.094 -0.125 0.000 1.055 141 V CA 2.086 64.263 62.300 -0.206 0.000 1.049 141 V CB -0.682 31.092 31.823 -0.082 0.000 0.662 141 V HN 0.478 nan 8.190 nan 0.000 0.455 142 K N -0.392 119.932 120.400 -0.127 0.000 2.103 142 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 142 K C 2.138 178.672 176.600 -0.112 0.000 1.052 142 K CA 1.169 57.404 56.287 -0.086 0.000 0.945 142 K CB -0.119 32.341 32.500 -0.066 0.000 0.722 142 K HN 0.496 nan 8.250 nan 0.000 0.443 143 Q N 0.180 119.886 119.800 -0.157 0.000 2.398 143 Q HA -0.003 4.335 4.340 -0.003 0.000 0.204 143 Q C 0.556 176.427 176.000 -0.215 0.000 0.932 143 Q CA 0.729 56.433 55.803 -0.165 0.000 0.916 143 Q CB 0.730 29.372 28.738 -0.160 0.000 1.024 143 Q HN 0.315 nan 8.270 nan 0.000 0.504 144 T N -4.212 110.201 114.554 -0.235 0.000 2.864 144 T HA 0.282 4.630 4.350 -0.003 0.000 0.289 144 T C -0.088 174.472 174.700 -0.233 0.000 1.082 144 T CA -0.794 61.138 62.100 -0.280 0.000 1.009 144 T CB 1.045 69.792 68.868 -0.202 0.000 1.234 144 T HN 0.103 nan 8.240 nan 0.000 0.526 145 H N -0.874 118.164 119.070 -0.054 0.000 2.517 145 H HA 0.425 4.979 4.556 -0.003 0.000 0.282 145 H C 0.244 175.555 175.328 -0.028 0.000 1.023 145 H CA -0.516 55.512 56.048 -0.034 0.000 1.169 145 H CB 0.273 30.024 29.762 -0.019 0.000 1.454 145 H HN 0.216 nan 8.280 nan 0.000 0.556 146 V N 3.505 123.437 119.914 0.030 0.000 2.493 146 V HA -0.006 4.112 4.120 -0.003 0.000 0.292 146 V C -1.781 174.337 176.094 0.040 0.000 1.016 146 V CA -1.346 60.963 62.300 0.015 0.000 1.097 146 V CB 0.467 32.250 31.823 -0.066 0.000 0.947 146 V HN 0.207 nan 8.190 nan 0.000 0.479 147 P HA -0.022 nan 4.420 nan 0.000 0.265 147 P C 0.006 177.412 177.300 0.177 0.000 1.187 147 P CA -0.005 63.160 63.100 0.109 0.000 0.766 147 P CB 0.250 32.012 31.700 0.102 0.000 0.820 148 N N 3.420 122.236 118.700 0.193 0.000 3.103 148 N HA 0.168 4.907 4.740 -0.003 0.000 0.305 148 N C -0.926 174.787 175.510 0.339 0.000 1.232 148 N CA 0.348 53.593 53.050 0.327 0.000 1.190 148 N CB -1.121 37.513 38.487 0.244 0.000 1.461 148 N HN 0.338 nan 8.380 nan 0.000 0.538 149 L N 1.843 123.310 121.223 0.406 0.000 2.643 149 L HA 0.553 4.891 4.340 -0.003 0.000 0.256 149 L C -1.816 175.223 176.870 0.283 0.000 0.931 149 L CA -0.919 54.038 54.840 0.195 0.000 0.895 149 L CB 0.995 43.107 42.059 0.089 0.000 1.430 149 L HN 0.168 nan 8.230 nan 0.000 0.419 150 F N 1.427 121.365 119.950 -0.019 0.000 2.626 150 F HA 0.918 5.443 4.527 -0.003 0.000 0.311 150 F C -1.011 174.762 175.800 -0.045 0.000 1.088 150 F CA -0.483 57.498 58.000 -0.031 0.000 0.949 150 F CB 1.832 40.729 39.000 -0.171 0.000 1.322 150 F HN 0.462 nan 8.300 nan 0.000 0.461 151 S N 1.891 117.669 115.700 0.130 0.000 2.549 151 S HA 0.859 5.328 4.470 -0.003 0.000 0.280 151 S C -1.610 173.062 174.600 0.120 0.000 1.109 151 S CA -0.852 57.302 58.200 -0.077 0.000 0.905 151 S CB 1.892 64.885 63.200 -0.344 0.000 1.081 151 S HN 0.874 nan 8.310 nan 0.000 0.477 152 L N 1.710 122.964 121.223 0.052 0.000 2.385 152 L HA 0.590 4.928 4.340 -0.003 0.000 0.273 152 L C -0.502 176.477 176.870 0.181 0.000 0.990 152 L CA -0.439 54.481 54.840 0.133 0.000 0.821 152 L CB 2.119 44.246 42.059 0.114 0.000 1.279 152 L HN 0.774 nan 8.230 nan 0.000 0.412 153 Q N 4.641 124.549 119.800 0.181 0.000 2.401 153 Q HA 0.477 4.815 4.340 -0.003 0.000 0.260 153 Q C -1.707 174.251 176.000 -0.069 0.000 1.034 153 Q CA -0.532 55.357 55.803 0.143 0.000 0.737 153 Q CB 1.415 30.229 28.738 0.127 0.000 1.227 153 Q HN 0.623 nan 8.270 nan 0.000 0.488 154 L N 3.780 124.885 121.223 -0.196 0.000 2.262 154 L HA 0.459 4.798 4.340 -0.003 0.000 0.288 154 L C -0.568 176.143 176.870 -0.265 0.000 1.035 154 L CA -0.827 53.677 54.840 -0.561 0.000 0.820 154 L CB 1.107 42.607 42.059 -0.931 0.000 1.204 154 L HN 0.638 nan 8.230 nan 0.000 0.424 155 c N 3.530 122.079 118.600 -0.084 0.000 2.281 155 c HA 0.525 5.093 4.570 -0.003 0.000 0.336 155 c C 1.318 175.523 174.090 0.191 0.000 1.217 155 c CA -0.725 55.640 56.329 0.060 0.000 1.730 155 c CB -0.162 42.381 42.510 0.054 0.000 2.338 155 c HN 0.956 nan 8.230 nan 0.000 0.521 156 G N 2.137 111.024 108.800 0.144 0.000 2.508 156 G HA2 0.706 4.664 3.960 -0.003 0.000 0.278 156 G HA3 0.706 4.664 3.960 -0.003 0.000 0.278 156 G C -0.313 174.635 174.900 0.080 0.000 1.389 156 G CA 0.218 45.415 45.100 0.162 0.000 1.050 156 G HN 1.053 nan 8.290 nan 0.000 0.522 171 G N 2.015 110.885 108.800 0.117 0.000 2.753 171 G HA2 1.041 4.999 3.960 -0.003 0.000 0.303 171 G HA3 1.041 4.999 3.960 -0.003 0.000 0.303 171 G C -0.185 174.809 174.900 0.157 0.000 1.242 171 G CA 0.146 45.298 45.100 0.087 0.000 0.810 171 G HN 1.827 nan 8.290 nan 0.000 0.515 172 G N -1.819 107.010 108.800 0.049 0.000 2.356 172 G HA2 0.542 4.500 3.960 -0.003 0.000 0.288 172 G HA3 0.542 4.500 3.960 -0.003 0.000 0.288 172 G C -1.274 173.624 174.900 -0.004 0.000 1.302 172 G CA 0.393 45.496 45.100 0.004 0.000 0.887 172 G HN 1.432 nan 8.290 nan 0.000 0.521 173 S N -0.465 115.238 115.700 0.004 0.000 2.541 173 S HA 0.704 5.172 4.470 -0.003 0.000 0.280 173 S C -0.462 174.181 174.600 0.072 0.000 1.112 173 S CA -0.479 57.741 58.200 0.034 0.000 0.925 173 S CB 1.731 64.954 63.200 0.038 0.000 1.067 173 S HN 0.916 nan 8.310 nan 0.000 0.479 174 M N 4.477 124.121 119.600 0.073 0.000 2.018 174 M HA 0.470 4.948 4.480 -0.003 0.000 0.311 174 M C -1.720 174.660 176.300 0.133 0.000 0.928 174 M CA -0.650 54.707 55.300 0.094 0.000 0.911 174 M CB 0.136 32.752 32.600 0.027 0.000 1.447 174 M HN 0.434 nan 8.290 nan 0.000 0.407 175 I N 6.302 126.985 120.570 0.188 0.000 2.337 175 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 175 I C -0.153 176.097 176.117 0.222 0.000 1.046 175 I CA -0.246 61.166 61.300 0.188 0.000 1.324 175 I CB 0.305 38.432 38.000 0.212 0.000 1.409 175 I HN 0.726 nan 8.210 nan 0.000 0.494 176 I N 5.211 125.907 120.570 0.209 0.000 2.321 176 I HA 0.415 4.583 4.170 -0.003 0.000 0.291 176 I C 1.054 177.313 176.117 0.237 0.000 0.998 176 I CA -0.131 61.338 61.300 0.281 0.000 1.227 176 I CB 1.461 39.612 38.000 0.252 0.000 1.368 176 I HN 0.850 nan 8.210 nan 0.000 0.466 177 G N 3.975 112.949 108.800 0.291 0.000 2.157 177 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.239 177 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.239 177 G C 0.203 175.193 174.900 0.150 0.000 0.982 177 G CA -0.185 45.039 45.100 0.207 0.000 0.650 177 G HN 1.159 nan 8.290 nan 0.000 0.527 178 G N -1.248 107.639 108.800 0.145 0.000 2.490 178 G HA2 0.636 4.594 3.960 -0.003 0.000 0.308 178 G HA3 0.636 4.594 3.960 -0.003 0.000 0.308 178 G C -1.590 173.369 174.900 0.098 0.000 1.286 178 G CA -0.324 44.838 45.100 0.102 0.000 0.825 178 G HN 0.802 nan 8.290 nan 0.000 0.479 179 I N 0.693 121.311 120.570 0.080 0.000 2.582 179 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 179 I C -1.456 174.694 176.117 0.055 0.000 1.066 179 I CA -0.688 60.683 61.300 0.118 0.000 1.053 179 I CB 2.534 40.561 38.000 0.044 0.000 1.241 179 I HN 0.417 nan 8.210 nan 0.000 0.421 180 D N 4.895 125.368 120.400 0.122 0.000 2.381 180 D HA 0.208 4.846 4.640 -0.003 0.000 0.235 180 D C 0.730 176.984 176.300 -0.077 0.000 1.068 180 D CA -0.364 53.627 54.000 -0.015 0.000 0.832 180 D CB 1.039 41.842 40.800 0.005 0.000 1.101 180 D HN 0.568 nan 8.370 nan 0.000 0.515 181 H N 1.766 120.872 119.070 0.060 0.000 2.489 181 H HA -0.109 4.445 4.556 -0.003 0.000 0.293 181 H C 1.904 177.042 175.328 -0.317 0.000 1.066 181 H CA 1.236 57.190 56.048 -0.156 0.000 1.305 181 H CB 0.251 29.925 29.762 -0.146 0.000 1.386 181 H HN 0.409 nan 8.280 nan 0.000 0.551 182 S N 0.450 116.093 115.700 -0.095 0.000 2.522 182 S HA 0.012 4.480 4.470 -0.003 0.000 0.227 182 S C 1.897 176.398 174.600 -0.165 0.000 0.986 182 S CA 0.138 58.266 58.200 -0.120 0.000 0.929 182 S CB -0.423 62.736 63.200 -0.069 0.000 0.769 182 S HN 0.295 nan 8.310 nan 0.000 0.529 183 L N 0.258 121.331 121.223 -0.250 0.000 2.558 183 L HA 0.310 4.648 4.340 -0.003 0.000 0.225 183 L C 0.412 177.162 176.870 -0.200 0.000 1.128 183 L CA -0.107 54.528 54.840 -0.341 0.000 0.868 183 L CB -0.434 41.170 42.059 -0.759 0.000 1.006 183 L HN 0.595 nan 8.230 nan 0.000 0.454 184 Y N -2.316 117.838 120.300 -0.243 0.000 2.638 184 Y HA 0.644 5.192 4.550 -0.003 0.000 0.335 184 Y C -0.425 175.487 175.900 0.021 0.000 1.155 184 Y CA -1.597 56.472 58.100 -0.051 0.000 1.046 184 Y CB 0.879 39.380 38.460 0.069 0.000 1.303 184 Y HN -0.089 nan 8.280 nan 0.000 0.460 185 T N -0.948 113.674 114.554 0.113 0.000 2.930 185 T HA 0.812 5.160 4.350 -0.003 0.000 0.290 185 T C 0.416 175.224 174.700 0.180 0.000 1.052 185 T CA -0.274 61.837 62.100 0.019 0.000 1.017 185 T CB 1.098 69.985 68.868 0.031 0.000 1.137 185 T HN 2.388 nan 8.240 nan 0.000 0.511 186 G N 1.279 110.147 108.800 0.113 0.000 2.645 186 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.239 186 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.239 186 G C -0.199 174.848 174.900 0.245 0.000 1.331 186 G CA -0.228 44.972 45.100 0.167 0.000 0.890 186 G HN 1.293 nan 8.290 nan 0.000 0.572 187 S N -0.831 114.998 115.700 0.216 0.000 2.651 187 S HA 0.703 5.171 4.470 -0.003 0.000 0.291 187 S C 0.283 174.905 174.600 0.037 0.000 1.141 187 S CA -0.602 57.663 58.200 0.109 0.000 1.027 187 S CB 1.612 64.758 63.200 -0.090 0.000 1.043 187 S HN 0.656 nan 8.310 nan 0.000 0.530 188 L N 1.620 122.743 121.223 -0.167 0.000 2.292 188 L HA 0.420 4.758 4.340 -0.003 0.000 0.284 188 L C -1.289 175.211 176.870 -0.617 0.000 1.065 188 L CA -0.297 54.312 54.840 -0.386 0.000 0.806 188 L CB 0.684 42.447 42.059 -0.493 0.000 1.175 188 L HN 0.654 nan 8.230 nan 0.000 0.431 189 W N 2.703 123.594 121.300 -0.681 0.000 2.587 189 W HA 0.454 5.112 4.660 -0.003 0.000 0.324 189 W C -0.748 175.178 176.519 -0.989 0.000 1.040 189 W CA -0.259 56.529 57.345 -0.929 0.000 1.222 189 W CB 1.110 29.618 29.460 -1.586 0.000 1.381 189 W HN 0.205 nan 8.180 nan 0.000 0.483 190 Y N 1.444 121.588 120.300 -0.260 0.000 2.387 190 Y HA 0.566 5.115 4.550 -0.003 0.000 0.336 190 Y C 0.574 176.680 175.900 0.343 0.000 1.067 190 Y CA -0.741 57.369 58.100 0.018 0.000 1.114 190 Y CB 2.137 40.573 38.460 -0.040 0.000 1.208 190 Y HN 0.154 nan 8.280 nan 0.000 0.458 191 T N 4.315 119.187 114.554 0.530 0.000 2.863 191 T HA 0.500 4.848 4.350 -0.003 0.000 0.285 191 T C -2.903 171.969 174.700 0.288 0.000 1.009 191 T CA -2.595 59.771 62.100 0.444 0.000 0.989 191 T CB 1.148 70.237 68.868 0.368 0.000 1.004 191 T HN 0.236 nan 8.240 nan 0.000 0.455 192 P HA 0.281 nan 4.420 nan 0.000 0.271 192 P C -0.519 176.884 177.300 0.171 0.000 1.216 192 P CA -0.197 63.003 63.100 0.166 0.000 0.776 192 P CB 0.297 32.077 31.700 0.132 0.000 0.881 193 I N 3.978 124.649 120.570 0.169 0.000 2.363 193 I HA 0.121 4.290 4.170 -0.003 0.000 0.292 193 I C 1.960 178.168 176.117 0.153 0.000 1.075 193 I CA -0.015 61.406 61.300 0.203 0.000 1.333 193 I CB 0.431 38.574 38.000 0.239 0.000 1.415 193 I HN 0.451 nan 8.210 nan 0.000 0.502 194 R N 5.459 126.063 120.500 0.172 0.000 2.091 194 R HA -0.014 4.324 4.340 -0.003 0.000 0.238 194 R C 0.765 177.127 176.300 0.103 0.000 1.136 194 R CA 1.375 57.560 56.100 0.141 0.000 0.959 194 R CB 0.296 30.700 30.300 0.174 0.000 0.856 194 R HN 0.556 nan 8.270 nan 0.000 0.437 195 R N 0.015 120.604 120.500 0.149 0.000 2.594 195 R HA 0.092 4.430 4.340 -0.003 0.000 0.265 195 R C -1.578 174.769 176.300 0.078 0.000 1.070 195 R CA -0.442 55.687 56.100 0.048 0.000 0.909 195 R CB 1.664 31.922 30.300 -0.071 0.000 1.243 195 R HN 0.103 nan 8.270 nan 0.000 0.455 196 E N 4.500 124.571 120.200 -0.214 0.000 1.856 196 E HA 0.071 4.419 4.350 -0.003 0.000 0.263 196 E C -0.020 176.431 176.600 -0.250 0.000 1.137 196 E CA 0.017 55.991 56.400 -0.711 0.000 1.007 196 E CB 0.243 29.284 29.700 -1.098 0.000 1.117 196 E HN 0.456 nan 8.360 nan 0.000 0.438 197 W N 1.478 122.654 121.300 -0.206 0.000 4.757 197 W HA 0.187 4.846 4.660 -0.001 0.000 0.172 197 W C -0.371 176.109 176.519 -0.065 0.000 3.206 197 W CA -0.207 57.084 57.345 -0.092 0.000 1.735 197 W CB -0.393 29.005 29.460 -0.104 0.000 1.720 197 W HN 0.022 nan 8.180 nan 0.000 0.705 198 Y N 0.384 120.493 120.300 -0.317 0.000 2.408 198 Y HA 0.388 4.936 4.550 -0.004 0.000 0.324 198 Y C -0.273 175.591 175.900 -0.059 0.000 1.302 198 Y CA -0.757 57.169 58.100 -0.291 0.000 1.384 198 Y CB 0.264 38.395 38.460 -0.547 0.000 1.367 198 Y HN -0.176 nan 8.280 nan 0.000 0.525 199 Y N 1.046 121.555 120.300 0.348 0.000 2.632 199 Y HA 0.113 4.662 4.550 -0.003 0.000 0.336 199 Y C 0.387 176.444 175.900 0.262 0.000 1.237 199 Y CA -0.272 58.049 58.100 0.369 0.000 1.595 199 Y CB -0.176 38.528 38.460 0.405 0.000 1.508 199 Y HN 0.413 nan 8.280 nan 0.000 0.480 200 E N 2.830 123.239 120.200 0.350 0.000 2.313 200 E HA 0.449 4.797 4.350 -0.003 0.000 0.276 200 E C -0.739 176.018 176.600 0.262 0.000 1.031 200 E CA -0.496 56.077 56.400 0.289 0.000 0.857 200 E CB 0.887 30.834 29.700 0.411 0.000 1.040 200 E HN 0.433 nan 8.360 nan 0.000 0.408 201 V N 1.398 121.433 119.914 0.202 0.000 3.156 201 V HA 0.648 4.766 4.120 -0.003 0.000 0.311 201 V C -0.543 175.626 176.094 0.125 0.000 1.208 201 V CA -0.997 61.400 62.300 0.163 0.000 1.063 201 V CB 1.658 33.569 31.823 0.146 0.000 1.098 201 V HN 0.603 nan 8.190 nan 0.000 0.452 202 I N 1.459 122.082 120.570 0.088 0.000 2.447 202 I HA 0.494 4.662 4.170 -0.003 0.000 0.287 202 I C -0.811 175.317 176.117 0.019 0.000 1.023 202 I CA -0.408 60.937 61.300 0.075 0.000 1.083 202 I CB 1.894 39.946 38.000 0.086 0.000 1.245 202 I HN 0.496 nan 8.210 nan 0.000 0.434 203 I N 6.752 127.344 120.570 0.036 0.000 2.325 203 I HA 0.118 4.286 4.170 -0.003 0.000 0.291 203 I C 1.141 177.311 176.117 0.089 0.000 1.019 203 I CA -0.283 61.012 61.300 -0.008 0.000 1.302 203 I CB 1.548 39.529 38.000 -0.032 0.000 1.401 203 I HN 0.498 nan 8.210 nan 0.000 0.485 204 V N 2.846 122.782 119.914 0.037 0.000 3.644 204 V HA 0.384 4.502 4.120 -0.003 0.000 0.267 204 V C 0.627 176.765 176.094 0.072 0.000 1.277 204 V CA 0.153 62.497 62.300 0.073 0.000 1.096 204 V CB -0.175 31.657 31.823 0.016 0.000 0.828 204 V HN 0.855 nan 8.190 nan 0.000 0.446 205 R N -0.539 119.948 120.500 -0.023 0.000 2.634 205 R HA 0.671 5.009 4.340 -0.003 0.000 0.263 205 R C -2.463 173.679 176.300 -0.263 0.000 1.060 205 R CA -0.374 55.636 56.100 -0.150 0.000 0.898 205 R CB 2.659 32.612 30.300 -0.578 0.000 1.253 205 R HN 0.065 nan 8.270 nan 0.000 0.461 206 V N 2.645 122.361 119.914 -0.331 0.000 2.638 206 V HA 0.494 4.612 4.120 -0.003 0.000 0.306 206 V C -0.883 175.129 176.094 -0.137 0.000 1.052 206 V CA -0.718 61.391 62.300 -0.318 0.000 0.885 206 V CB 2.072 33.531 31.823 -0.608 0.000 0.999 206 V HN 0.787 nan 8.190 nan 0.000 0.424 207 E N 4.360 124.523 120.200 -0.060 0.000 2.317 207 E HA 0.610 4.958 4.350 -0.003 0.000 0.270 207 E C -1.584 175.001 176.600 -0.025 0.000 0.885 207 E CA -0.889 55.494 56.400 -0.028 0.000 0.760 207 E CB 2.895 32.610 29.700 0.025 0.000 1.227 207 E HN 0.349 nan 8.360 nan 0.000 0.434 208 I N 2.856 123.416 120.570 -0.017 0.000 2.410 208 I HA 0.200 4.369 4.170 -0.003 0.000 0.286 208 I C -0.066 176.064 176.117 0.021 0.000 1.009 208 I CA -0.726 60.574 61.300 0.000 0.000 1.111 208 I CB 0.709 38.697 38.000 -0.020 0.000 1.262 208 I HN 0.609 nan 8.210 nan 0.000 0.443 209 N N 5.004 123.732 118.700 0.048 0.000 2.727 209 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 209 N C 1.164 176.694 175.510 0.034 0.000 1.048 209 N CA 1.407 54.488 53.050 0.052 0.000 0.714 209 N CB -0.743 37.777 38.487 0.056 0.000 0.959 209 N HN 1.119 nan 8.380 nan 0.000 0.544 210 G N -1.333 107.483 108.800 0.027 0.000 2.205 210 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.261 210 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.261 210 G C -0.079 174.824 174.900 0.005 0.000 0.980 210 G CA 0.605 45.718 45.100 0.021 0.000 0.632 210 G HN 0.704 nan 8.290 nan 0.000 0.533 211 Q N 0.994 120.793 119.800 -0.002 0.000 2.296 211 Q HA 0.446 4.785 4.340 -0.003 0.000 0.257 211 Q C -0.422 175.561 176.000 -0.029 0.000 0.942 211 Q CA -0.612 55.182 55.803 -0.015 0.000 0.939 211 Q CB 0.636 29.366 28.738 -0.014 0.000 1.198 211 Q HN 0.260 nan 8.270 nan 0.000 0.429 212 D N 3.417 123.790 120.400 -0.044 0.000 2.458 212 D HA -0.085 4.554 4.640 -0.003 0.000 0.243 212 D C 0.655 176.939 176.300 -0.027 0.000 1.146 212 D CA -0.035 53.931 54.000 -0.056 0.000 0.877 212 D CB 0.901 41.655 40.800 -0.077 0.000 1.176 212 D HN 0.596 nan 8.370 nan 0.000 0.461 213 L N 3.896 125.116 121.223 -0.004 0.000 2.275 213 L HA 0.023 4.361 4.340 -0.003 0.000 0.215 213 L C 1.142 178.035 176.870 0.038 0.000 1.119 213 L CA 1.114 55.970 54.840 0.027 0.000 0.790 213 L CB -0.874 41.232 42.059 0.077 0.000 0.919 213 L HN 0.812 nan 8.230 nan 0.000 0.443 214 K N 0.080 120.503 120.400 0.039 0.000 3.619 214 K HA -0.209 4.109 4.320 -0.003 0.000 0.275 214 K C -0.807 175.782 176.600 -0.017 0.000 0.993 214 K CA 0.501 56.789 56.287 0.002 0.000 0.787 214 K CB -0.947 31.540 32.500 -0.021 0.000 1.431 214 K HN 0.328 nan 8.250 nan 0.000 0.451 215 M N 0.882 120.463 119.600 -0.033 0.000 2.572 215 M HA 0.239 4.717 4.480 -0.003 0.000 0.299 215 M C -0.213 175.903 176.300 -0.307 0.000 1.205 215 M CA -1.020 54.176 55.300 -0.173 0.000 0.876 215 M CB 1.515 33.978 32.600 -0.228 0.000 1.728 215 M HN 0.144 nan 8.290 nan 0.000 0.458 216 D N 1.265 121.496 120.400 -0.281 0.000 2.455 216 D HA 0.010 4.648 4.640 -0.003 0.000 0.241 216 D C 1.132 177.166 176.300 -0.443 0.000 1.138 216 D CA -0.028 53.818 54.000 -0.257 0.000 0.877 216 D CB 1.249 41.941 40.800 -0.180 0.000 1.187 216 D HN 0.918 nan 8.370 nan 0.000 0.451 217 c N 3.844 122.251 118.600 -0.321 0.000 2.409 217 c HA -0.053 4.516 4.570 -0.003 0.000 0.284 217 c C 2.107 176.078 174.090 -0.199 0.000 1.354 217 c CA 0.056 56.208 56.329 -0.296 0.000 1.787 217 c CB -0.693 41.818 42.510 0.001 0.000 1.900 217 c HN 0.621 nan 8.230 nan 0.000 0.520 218 K N 0.867 121.182 120.400 -0.141 0.000 2.152 218 K HA -0.125 4.194 4.320 -0.003 0.000 0.206 218 K C 2.117 178.697 176.600 -0.033 0.000 1.048 218 K CA 1.598 57.865 56.287 -0.033 0.000 0.933 218 K CB -0.176 32.308 32.500 -0.025 0.000 0.721 218 K HN 0.568 nan 8.250 nan 0.000 0.447 219 E N 0.223 120.308 120.200 -0.191 0.000 2.150 219 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 219 E C 1.869 178.492 176.600 0.039 0.000 0.985 219 E CA 1.230 57.553 56.400 -0.128 0.000 0.814 219 E CB -0.272 29.280 29.700 -0.245 0.000 0.752 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 Y N 0.901 121.234 120.300 0.054 0.000 2.352 220 Y HA -0.061 4.487 4.550 -0.003 0.000 0.292 220 Y C 1.413 177.347 175.900 0.058 0.000 1.136 220 Y CA 0.474 58.599 58.100 0.043 0.000 1.227 220 Y CB 0.158 38.624 38.460 0.010 0.000 0.991 220 Y HN 0.042 nan 8.280 nan 0.000 0.545 221 N N -1.067 117.768 118.700 0.225 0.000 2.291 221 N HA -0.039 4.699 4.740 -0.003 0.000 0.244 221 N C -0.742 174.879 175.510 0.185 0.000 1.216 221 N CA -0.183 52.974 53.050 0.178 0.000 0.879 221 N CB 0.092 38.686 38.487 0.179 0.000 1.167 221 N HN 0.164 nan 8.380 nan 0.000 0.515 222 Y N 3.594 123.905 120.300 0.018 0.000 2.770 222 Y HA -0.054 4.494 4.550 -0.004 0.000 0.342 222 Y C 1.179 176.970 175.900 -0.182 0.000 1.221 222 Y CA 0.440 58.490 58.100 -0.082 0.000 1.560 222 Y CB -0.319 38.087 38.460 -0.089 0.000 1.213 222 Y HN 0.269 nan 8.280 nan 0.000 0.525 223 D N 2.513 122.574 120.400 -0.564 0.000 3.169 223 D HA -0.211 4.427 4.640 -0.003 0.000 0.230 223 D C -0.777 175.505 176.300 -0.030 0.000 0.992 223 D CA 1.639 55.260 54.000 -0.633 0.000 2.072 223 D CB -1.086 39.317 40.800 -0.663 0.000 1.268 223 D HN 0.749 nan 8.370 nan 0.000 0.574 224 K N -0.640 119.749 120.400 -0.018 0.000 2.931 224 K HA 0.569 4.887 4.320 -0.003 0.000 0.292 224 K C -1.866 174.744 176.600 0.017 0.000 1.077 224 K CA -0.700 55.639 56.287 0.086 0.000 0.829 224 K CB 0.959 33.517 32.500 0.096 0.000 1.488 224 K HN 0.029 nan 8.250 nan 0.000 0.358 225 S N 0.856 116.586 115.700 0.050 0.000 2.614 225 S HA 0.667 5.136 4.470 -0.003 0.000 0.288 225 S C -0.665 173.956 174.600 0.035 0.000 1.137 225 S CA -0.822 57.396 58.200 0.030 0.000 0.992 225 S CB 0.585 63.824 63.200 0.064 0.000 1.026 225 S HN 0.583 nan 8.310 nan 0.000 0.486 226 I N -0.599 119.969 120.570 -0.003 0.000 3.145 226 I HA 0.830 4.998 4.170 -0.003 0.000 0.313 226 I C -1.340 174.842 176.117 0.110 0.000 1.122 226 I CA -1.286 60.044 61.300 0.051 0.000 0.987 226 I CB 1.857 39.811 38.000 -0.077 0.000 1.236 226 I HN 0.264 nan 8.210 nan 0.000 0.453 227 V N 2.331 122.375 119.914 0.217 0.000 2.370 227 V HA 0.423 4.541 4.120 -0.003 0.000 0.283 227 V C -1.063 175.179 176.094 0.246 0.000 1.023 227 V CA 0.025 62.468 62.300 0.239 0.000 0.857 227 V CB 1.035 33.030 31.823 0.286 0.000 0.985 227 V HN 0.761 nan 8.190 nan 0.000 0.443 228 D N 2.770 123.265 120.400 0.158 0.000 2.402 228 D HA 0.235 4.873 4.640 -0.003 0.000 0.252 228 D C 1.075 177.418 176.300 0.071 0.000 1.294 228 D CA -0.080 53.986 54.000 0.110 0.000 0.948 228 D CB 1.893 42.730 40.800 0.062 0.000 1.202 228 D HN 0.465 nan 8.370 nan 0.000 0.561 229 S N 1.430 117.159 115.700 0.048 0.000 2.507 229 S HA -0.011 4.457 4.470 -0.003 0.000 0.235 229 S C 1.707 176.310 174.600 0.005 0.000 0.988 229 S CA 0.619 58.831 58.200 0.020 0.000 0.944 229 S CB 0.040 63.217 63.200 -0.039 0.000 0.762 229 S HN 0.415 nan 8.310 nan 0.000 0.526 230 G N 0.114 108.894 108.800 -0.034 0.000 3.284 230 G HA2 0.339 4.297 3.960 -0.003 0.000 0.236 230 G HA3 0.339 4.297 3.960 -0.003 0.000 0.236 230 G C -0.040 174.828 174.900 -0.053 0.000 1.158 230 G CA -0.197 44.852 45.100 -0.085 0.000 0.774 230 G HN 0.441 nan 8.290 nan 0.000 0.545 231 T N 0.075 114.625 114.554 -0.006 0.000 2.807 231 T HA 0.358 4.707 4.350 -0.003 0.000 0.279 231 T C 1.408 176.126 174.700 0.031 0.000 0.993 231 T CA -0.357 61.745 62.100 0.004 0.000 0.970 231 T CB 1.907 70.776 68.868 0.000 0.000 0.950 231 T HN 0.005 nan 8.240 nan 0.000 0.441 232 T N 3.459 118.032 114.554 0.031 0.000 2.674 232 T HA -0.041 4.308 4.350 -0.003 0.000 0.265 232 T C 1.146 175.867 174.700 0.036 0.000 1.039 232 T CA 1.080 63.207 62.100 0.044 0.000 1.150 232 T CB -0.077 68.813 68.868 0.035 0.000 0.864 232 T HN 0.456 nan 8.240 nan 0.000 0.427 233 N N 0.630 119.335 118.700 0.008 0.000 2.476 233 N HA 0.349 5.087 4.740 -0.003 0.000 0.287 233 N C -0.732 174.773 175.510 -0.008 0.000 1.262 233 N CA -0.653 52.388 53.050 -0.014 0.000 0.980 233 N CB 0.302 38.758 38.487 -0.052 0.000 1.163 233 N HN 0.145 nan 8.380 nan 0.000 0.592 234 L N 1.213 122.418 121.223 -0.030 0.000 2.264 234 L HA 0.355 4.693 4.340 -0.003 0.000 0.287 234 L C -0.482 176.369 176.870 -0.031 0.000 1.039 234 L CA -0.465 54.364 54.840 -0.018 0.000 0.829 234 L CB 0.092 42.133 42.059 -0.029 0.000 1.211 234 L HN 0.292 nan 8.230 nan 0.000 0.427 235 R N 5.815 126.298 120.500 -0.028 0.000 2.312 235 R HA 0.649 4.987 4.340 -0.003 0.000 0.311 235 R C -1.139 175.154 176.300 -0.011 0.000 1.004 235 R CA -0.621 55.452 56.100 -0.044 0.000 0.902 235 R CB 1.740 32.002 30.300 -0.062 0.000 1.073 235 R HN 0.578 nan 8.270 nan 0.000 0.457 236 L N 3.669 124.903 121.223 0.018 0.000 2.354 236 L HA 0.514 4.852 4.340 -0.003 0.000 0.269 236 L C -2.332 174.590 176.870 0.086 0.000 1.005 236 L CA -2.765 52.125 54.840 0.082 0.000 0.819 236 L CB 2.329 44.492 42.059 0.173 0.000 1.311 236 L HN 0.273 nan 8.230 nan 0.000 0.423 237 P HA -0.016 nan 4.420 nan 0.000 0.267 237 P C 0.046 177.439 177.300 0.155 0.000 1.200 237 P CA -0.173 62.992 63.100 0.109 0.000 0.772 237 P CB 0.693 32.490 31.700 0.161 0.000 0.855 238 K N 4.358 124.836 120.400 0.130 0.000 2.030 238 K HA -0.269 4.050 4.320 -0.003 0.000 0.222 238 K C 1.443 178.163 176.600 0.199 0.000 1.056 238 K CA 2.241 58.626 56.287 0.162 0.000 0.957 238 K CB -0.720 31.851 32.500 0.117 0.000 0.727 238 K HN 0.288 nan 8.250 nan 0.000 0.452 239 K N -0.411 120.073 120.400 0.141 0.000 2.063 239 K HA -0.101 4.217 4.320 -0.003 0.000 0.208 239 K C 2.043 178.710 176.600 0.112 0.000 1.048 239 K CA 1.581 57.928 56.287 0.099 0.000 0.928 239 K CB -0.205 32.322 32.500 0.045 0.000 0.713 239 K HN 0.022 nan 8.250 nan 0.000 0.442 240 V N 1.052 121.060 119.914 0.156 0.000 2.358 240 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 240 V C 1.968 178.158 176.094 0.161 0.000 1.047 240 V CA 1.550 63.960 62.300 0.183 0.000 1.035 240 V CB -0.556 31.423 31.823 0.260 0.000 0.658 240 V HN 0.214 nan 8.190 nan 0.000 0.452 241 F N 1.468 121.455 119.950 0.061 0.000 2.095 241 F HA -0.170 4.355 4.527 -0.003 0.000 0.298 241 F C 2.478 178.306 175.800 0.047 0.000 1.104 241 F CA 1.950 59.983 58.000 0.055 0.000 1.232 241 F CB -0.268 38.769 39.000 0.061 0.000 0.987 241 F HN 0.110 nan 8.300 nan 0.000 0.475 242 E N 0.634 120.816 120.200 -0.030 0.000 2.051 242 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 242 E C 2.432 178.923 176.600 -0.181 0.000 0.991 242 E CA 1.341 57.654 56.400 -0.145 0.000 0.799 242 E CB -0.987 28.723 29.700 0.015 0.000 0.748 242 E HN 0.494 nan 8.360 nan 0.000 0.449 243 A N 1.265 124.031 122.820 -0.090 0.000 1.930 243 A HA -0.030 4.289 4.320 -0.003 0.000 0.217 243 A C 2.388 179.896 177.584 -0.128 0.000 1.175 243 A CA 1.872 53.859 52.037 -0.084 0.000 0.627 243 A CB -0.456 18.533 19.000 -0.018 0.000 0.815 243 A HN 0.259 nan 8.150 nan 0.000 0.443 244 A N -0.514 122.221 122.820 -0.141 0.000 1.898 244 A HA 0.018 4.336 4.320 -0.003 0.000 0.216 244 A C 2.201 179.629 177.584 -0.260 0.000 1.181 244 A CA 1.704 53.647 52.037 -0.157 0.000 0.620 244 A CB -0.880 18.056 19.000 -0.106 0.000 0.819 244 A HN 0.367 nan 8.150 nan 0.000 0.442 245 V N 0.619 120.280 119.914 -0.420 0.000 2.343 245 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 245 V C 2.503 178.268 176.094 -0.550 0.000 1.051 245 V CA 2.119 64.082 62.300 -0.562 0.000 1.036 245 V CB -0.595 30.804 31.823 -0.707 0.000 0.654 245 V HN 0.435 nan 8.190 nan 0.000 0.451 246 K N 0.050 120.225 120.400 -0.375 0.000 2.026 246 K HA -0.114 4.205 4.320 -0.003 0.000 0.208 246 K C 2.479 178.929 176.600 -0.251 0.000 1.048 246 K CA 1.737 57.849 56.287 -0.291 0.000 0.929 246 K CB -0.934 31.456 32.500 -0.184 0.000 0.713 246 K HN 0.459 nan 8.250 nan 0.000 0.439 247 S N 0.927 116.506 115.700 -0.203 0.000 2.368 247 S HA -0.053 4.415 4.470 -0.003 0.000 0.225 247 S C 2.071 176.578 174.600 -0.154 0.000 1.030 247 S CA 0.700 58.814 58.200 -0.143 0.000 0.999 247 S CB -0.165 62.974 63.200 -0.102 0.000 0.844 247 S HN 0.225 nan 8.310 nan 0.000 0.459 248 I N 1.008 121.445 120.570 -0.223 0.000 2.315 248 I HA -0.167 4.002 4.170 -0.003 0.000 0.248 248 I C 2.520 178.478 176.117 -0.265 0.000 1.117 248 I CA 1.167 62.353 61.300 -0.190 0.000 1.404 248 I CB -0.264 37.609 38.000 -0.213 0.000 1.071 248 I HN 0.270 nan 8.210 nan 0.000 0.419 249 K N 1.061 121.147 120.400 -0.523 0.000 2.026 249 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 249 K C 2.285 178.811 176.600 -0.124 0.000 1.048 249 K CA 1.594 57.624 56.287 -0.429 0.000 0.929 249 K CB -0.338 31.835 32.500 -0.545 0.000 0.713 249 K HN 0.284 nan 8.250 nan 0.000 0.439 250 A N 1.345 124.088 122.820 -0.129 0.000 1.972 250 A HA -0.093 4.225 4.320 -0.003 0.000 0.219 250 A C 2.244 179.813 177.584 -0.025 0.000 1.169 250 A CA 1.794 53.794 52.037 -0.061 0.000 0.635 250 A CB -0.568 18.391 19.000 -0.067 0.000 0.810 250 A HN 0.346 nan 8.150 nan 0.000 0.446 251 A N -0.271 122.538 122.820 -0.019 0.000 2.208 251 A HA 0.212 4.530 4.320 -0.003 0.000 0.209 251 A C 1.660 179.271 177.584 0.045 0.000 1.161 251 A CA 1.354 53.403 52.037 0.020 0.000 0.782 251 A CB -0.381 18.642 19.000 0.039 0.000 0.816 251 A HN 0.980 nan 8.150 nan 0.000 0.477 252 S N -0.804 114.933 115.700 0.061 0.000 2.809 252 S HA 0.120 4.589 4.470 -0.003 0.000 0.248 252 S C 0.964 175.613 174.600 0.081 0.000 1.071 252 S CA 0.410 58.645 58.200 0.058 0.000 1.059 252 S CB -0.461 62.814 63.200 0.126 0.000 0.923 252 S HN 0.595 nan 8.310 nan 0.000 0.516 253 S N 1.387 117.116 115.700 0.047 0.000 2.537 253 S HA -0.143 4.326 4.470 -0.003 0.000 0.240 253 S C 1.833 176.435 174.600 0.004 0.000 0.981 253 S CA 1.138 59.361 58.200 0.038 0.000 0.948 253 S CB -1.350 61.858 63.200 0.013 0.000 0.759 253 S HN 0.781 nan 8.310 nan 0.000 0.531 254 T N -1.203 113.341 114.554 -0.017 0.000 3.051 254 T HA 0.085 4.433 4.350 -0.003 0.000 0.269 254 T C 0.332 174.993 174.700 -0.065 0.000 1.127 254 T CA 0.549 62.624 62.100 -0.042 0.000 1.107 254 T CB -0.256 68.578 68.868 -0.055 0.000 0.898 254 T HN 0.367 nan 8.240 nan 0.000 0.517 255 E N 0.481 120.639 120.200 -0.070 0.000 2.321 255 E HA 0.385 4.733 4.350 -0.003 0.000 0.281 255 E C -1.099 175.359 176.600 -0.237 0.000 0.910 255 E CA -0.746 55.538 56.400 -0.194 0.000 0.770 255 E CB 2.048 31.605 29.700 -0.239 0.000 1.225 255 E HN 0.075 nan 8.360 nan 0.000 0.417 256 K N 1.864 122.067 120.400 -0.328 0.000 2.110 256 K HA 0.595 4.913 4.320 -0.003 0.000 0.263 256 K C -0.367 175.920 176.600 -0.522 0.000 0.975 256 K CA -0.457 55.711 56.287 -0.198 0.000 0.895 256 K CB 0.704 33.154 32.500 -0.083 0.000 1.060 256 K HN 0.315 nan 8.250 nan 0.000 0.448 257 F N 1.893 121.877 119.950 0.056 0.000 2.563 257 F HA 0.352 4.877 4.527 -0.003 0.000 0.316 257 F C -1.660 174.139 175.800 -0.002 0.000 1.076 257 F CA -2.025 55.899 58.000 -0.126 0.000 0.921 257 F CB 1.408 40.140 39.000 -0.446 0.000 1.209 257 F HN 0.369 nan 8.300 nan 0.000 0.462 258 P HA 0.050 nan 4.420 nan 0.000 0.269 258 P C -0.058 177.370 177.300 0.215 0.000 1.215 258 P CA -0.047 63.133 63.100 0.133 0.000 0.780 258 P CB 1.079 32.825 31.700 0.078 0.000 0.898 259 D N 1.921 122.467 120.400 0.243 0.000 2.133 259 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 259 D C 2.150 178.615 176.300 0.275 0.000 0.997 259 D CA 1.984 56.178 54.000 0.323 0.000 0.840 259 D CB -0.860 40.077 40.800 0.229 0.000 0.947 259 D HN 0.645 nan 8.370 nan 0.000 0.452 260 G N 0.032 108.946 108.800 0.189 0.000 2.479 260 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.220 260 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.220 260 G C 1.397 176.386 174.900 0.147 0.000 1.115 260 G CA 0.236 45.433 45.100 0.161 0.000 0.757 260 G HN 0.226 nan 8.290 nan 0.000 0.560 261 F N 0.455 120.353 119.950 -0.086 0.000 2.113 261 F HA -0.000 4.525 4.527 -0.003 0.000 0.297 261 F C 2.216 177.870 175.800 -0.242 0.000 1.103 261 F CA 1.077 58.926 58.000 -0.252 0.000 1.248 261 F CB -0.375 38.306 39.000 -0.532 0.000 0.999 261 F HN 0.251 nan 8.300 nan 0.000 0.475 262 W N 0.367 121.643 121.300 -0.040 0.000 2.525 262 W HA -0.025 4.633 4.660 -0.003 0.000 0.259 262 W C 1.640 178.284 176.519 0.209 0.000 1.253 262 W CA 0.336 57.543 57.345 -0.230 0.000 1.262 262 W CB -0.430 28.917 29.460 -0.188 0.000 1.122 262 W HN 0.004 nan 8.180 nan 0.000 0.607 263 L N 0.143 121.580 121.223 0.357 0.000 2.607 263 L HA 0.351 4.689 4.340 -0.003 0.000 0.228 263 L C 1.877 178.869 176.870 0.204 0.000 1.123 263 L CA 0.548 55.592 54.840 0.340 0.000 0.890 263 L CB -0.674 41.538 42.059 0.254 0.000 1.103 263 L HN 0.206 nan 8.230 nan 0.000 0.468 264 G N 0.551 109.438 108.800 0.145 0.000 2.162 264 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.260 264 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.260 264 G C 0.719 175.657 174.900 0.064 0.000 0.976 264 G CA 0.631 45.774 45.100 0.072 0.000 0.655 264 G HN 0.512 nan 8.290 nan 0.000 0.533 265 E N -0.445 119.805 120.200 0.083 0.000 2.385 265 E HA 0.114 4.462 4.350 -0.003 0.000 0.194 265 E C 1.124 177.776 176.600 0.086 0.000 1.013 265 E CA 0.512 56.960 56.400 0.080 0.000 0.866 265 E CB 0.203 29.955 29.700 0.088 0.000 0.832 265 E HN 0.689 nan 8.360 nan 0.000 0.500 266 Q N 0.517 120.383 119.800 0.110 0.000 2.394 266 Q HA 0.509 4.847 4.340 -0.003 0.000 0.273 266 Q C -0.961 175.170 176.000 0.218 0.000 1.089 266 Q CA -0.523 55.364 55.803 0.140 0.000 0.812 266 Q CB 2.569 31.396 28.738 0.149 0.000 1.353 266 Q HN 0.020 nan 8.270 nan 0.000 0.438 267 L N 1.033 122.368 121.223 0.186 0.000 2.330 267 L HA 0.727 5.065 4.340 -0.003 0.000 0.271 267 L C -0.654 176.316 176.870 0.166 0.000 1.013 267 L CA -1.162 53.820 54.840 0.236 0.000 0.816 267 L CB 1.747 43.891 42.059 0.141 0.000 1.287 267 L HN 0.278 nan 8.230 nan 0.000 0.435 268 V N 0.501 120.520 119.914 0.176 0.000 2.540 268 V HA 0.456 4.574 4.120 -0.003 0.000 0.302 268 V C -0.517 175.517 176.094 -0.099 0.000 1.035 268 V CA -0.533 61.672 62.300 -0.159 0.000 0.873 268 V CB 1.893 33.421 31.823 -0.492 0.000 0.992 268 V HN 0.865 nan 8.190 nan 0.000 0.428 269 c N 3.789 122.233 118.600 -0.260 0.000 2.507 269 c HA 0.682 5.250 4.570 -0.003 0.000 0.319 269 c C -0.529 173.448 174.090 -0.189 0.000 1.208 269 c CA -0.993 55.310 56.329 -0.042 0.000 1.619 269 c CB 1.355 43.852 42.510 -0.021 0.000 2.230 269 c HN 0.871 nan 8.230 nan 0.000 0.492 270 W N 0.565 121.917 121.300 0.086 0.000 2.799 270 W HA 0.396 5.054 4.660 -0.003 0.000 0.349 270 W C -0.578 175.960 176.519 0.031 0.000 1.100 270 W CA -0.465 56.906 57.345 0.043 0.000 1.174 270 W CB 1.303 30.779 29.460 0.026 0.000 1.427 270 W HN 0.694 nan 8.180 nan 0.000 0.547 271 Q N 1.194 121.138 119.800 0.239 0.000 2.315 271 Q HA 0.275 4.613 4.340 -0.003 0.000 0.289 271 Q C 0.410 176.499 176.000 0.149 0.000 1.044 271 Q CA 0.082 55.969 55.803 0.140 0.000 0.920 271 Q CB 0.284 29.082 28.738 0.100 0.000 1.214 271 Q HN 0.368 nan 8.270 nan 0.000 0.392 272 A N 2.595 125.480 122.820 0.108 0.000 2.600 272 A HA 0.281 4.599 4.320 -0.003 0.000 0.244 272 A C 1.384 179.026 177.584 0.096 0.000 1.016 272 A CA 0.714 52.810 52.037 0.099 0.000 0.778 272 A CB -0.937 18.103 19.000 0.067 0.000 0.920 272 A HN 1.303 nan 8.150 nan 0.000 0.513 273 G N 1.848 110.713 108.800 0.109 0.000 2.179 273 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.257 273 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.257 273 G C 0.711 175.647 174.900 0.060 0.000 1.010 273 G CA 1.396 46.554 45.100 0.095 0.000 0.736 273 G HN 2.281 nan 8.290 nan 0.000 0.513 274 T N -3.505 111.070 114.554 0.036 0.000 3.003 274 T HA 0.324 4.672 4.350 -0.003 0.000 0.261 274 T C 0.970 175.525 174.700 -0.242 0.000 1.003 274 T CA 0.898 62.988 62.100 -0.016 0.000 0.917 274 T CB 0.300 69.218 68.868 0.084 0.000 1.084 274 T HN 0.498 nan 8.240 nan 0.000 0.522 275 T N 5.993 120.273 114.554 -0.457 0.000 2.709 275 T HA 0.110 4.458 4.350 -0.003 0.000 0.269 275 T C -2.122 171.905 174.700 -1.122 0.000 1.008 275 T CA -0.408 60.963 62.100 -1.216 0.000 1.194 275 T CB 0.397 68.308 68.868 -1.595 0.000 0.986 275 T HN 0.286 nan 8.240 nan 0.000 0.508 276 P HA 0.082 nan 4.420 nan 0.000 0.226 276 P C 0.386 177.505 177.300 -0.302 0.000 1.783 276 P CA -0.380 62.433 63.100 -0.479 0.000 0.980 276 P CB -0.342 31.170 31.700 -0.314 0.000 1.967 277 W N 2.204 123.407 121.300 -0.162 0.000 2.292 277 W HA -0.325 4.333 4.660 -0.003 0.000 0.304 277 W C 2.138 178.665 176.519 0.014 0.000 1.228 277 W CA 1.563 58.883 57.345 -0.042 0.000 1.241 277 W CB -1.580 27.828 29.460 -0.088 0.000 1.142 277 W HN 0.302 nan 8.180 nan 0.000 0.520 278 N N 1.716 120.483 118.700 0.112 0.000 2.272 278 N HA -0.233 4.505 4.740 -0.003 0.000 0.185 278 N C 1.380 176.874 175.510 -0.028 0.000 1.014 278 N CA 2.228 55.265 53.050 -0.021 0.000 0.870 278 N CB -1.234 37.131 38.487 -0.204 0.000 0.975 278 N HN 0.457 nan 8.380 nan 0.000 0.433 279 I N -4.346 116.163 120.570 -0.102 0.000 3.111 279 I HA 0.206 4.374 4.170 -0.003 0.000 0.272 279 I C -0.432 175.551 176.117 -0.224 0.000 1.268 279 I CA -0.022 61.153 61.300 -0.209 0.000 1.467 279 I CB -0.277 37.518 38.000 -0.342 0.000 1.087 279 I HN -0.166 nan 8.210 nan 0.000 0.467 280 F N 3.605 123.641 119.950 0.145 0.000 2.399 280 F HA 0.567 5.092 4.527 -0.003 0.000 0.334 280 F C -1.995 173.941 175.800 0.227 0.000 1.097 280 F CA -2.859 55.285 58.000 0.240 0.000 1.076 280 F CB 0.483 39.643 39.000 0.266 0.000 1.162 280 F HN -0.143 nan 8.300 nan 0.000 0.495 281 P HA 0.265 nan 4.420 nan 0.000 0.278 281 P C -0.835 176.681 177.300 0.360 0.000 1.258 281 P CA -0.318 62.964 63.100 0.303 0.000 0.811 281 P CB 1.682 33.511 31.700 0.214 0.000 1.063 282 V N -1.140 118.915 119.914 0.236 0.000 2.863 282 V HA 0.558 4.677 4.120 -0.003 0.000 0.307 282 V C 0.062 176.264 176.094 0.180 0.000 1.061 282 V CA -0.695 61.739 62.300 0.223 0.000 1.024 282 V CB 0.617 32.519 31.823 0.132 0.000 1.049 282 V HN 0.306 nan 8.190 nan 0.000 0.471 283 I N 2.230 122.898 120.570 0.163 0.000 2.436 283 I HA 0.500 4.669 4.170 -0.003 0.000 0.289 283 I C -0.203 175.921 176.117 0.012 0.000 1.010 283 I CA -0.208 61.129 61.300 0.062 0.000 1.098 283 I CB 2.110 40.121 38.000 0.019 0.000 1.266 283 I HN 0.693 nan 8.210 nan 0.000 0.434 284 S N 6.850 122.524 115.700 -0.043 0.000 2.473 284 S HA 0.656 5.124 4.470 -0.003 0.000 0.307 284 S C -0.517 173.991 174.600 -0.155 0.000 1.094 284 S CA -0.623 57.503 58.200 -0.123 0.000 1.070 284 S CB 1.471 64.577 63.200 -0.158 0.000 1.019 284 S HN 0.347 nan 8.310 nan 0.000 0.480 285 L N 3.459 124.530 121.223 -0.255 0.000 2.313 285 L HA 0.517 4.855 4.340 -0.003 0.000 0.283 285 L C -1.354 175.285 176.870 -0.385 0.000 1.013 285 L CA -0.806 53.871 54.840 -0.272 0.000 0.816 285 L CB 0.915 42.796 42.059 -0.297 0.000 1.236 285 L HN 0.608 nan 8.230 nan 0.000 0.419 286 Y N 3.731 123.775 120.300 -0.427 0.000 2.320 286 Y HA 0.525 5.073 4.550 -0.003 0.000 0.334 286 Y C 0.068 175.675 175.900 -0.489 0.000 1.055 286 Y CA -0.366 57.452 58.100 -0.471 0.000 1.143 286 Y CB 1.314 39.549 38.460 -0.374 0.000 1.193 286 Y HN 0.340 nan 8.280 nan 0.000 0.477 287 L N 4.232 125.078 121.223 -0.629 0.000 2.346 287 L HA 0.485 4.823 4.340 -0.003 0.000 0.274 287 L C 0.053 176.697 176.870 -0.376 0.000 1.007 287 L CA -1.107 53.389 54.840 -0.574 0.000 0.818 287 L CB 1.826 43.368 42.059 -0.862 0.000 1.284 287 L HN 0.617 nan 8.230 nan 0.000 0.424 288 M N 1.485 121.016 119.600 -0.115 0.000 2.248 288 M HA 0.145 4.623 4.480 -0.003 0.000 0.343 288 M C 0.524 176.911 176.300 0.145 0.000 1.243 288 M CA 0.519 55.838 55.300 0.033 0.000 1.025 288 M CB 0.668 33.308 32.600 0.068 0.000 1.759 288 M HN 0.752 nan 8.290 nan 0.000 0.452 289 G N 3.020 111.964 108.800 0.239 0.000 2.531 289 G HA2 0.245 4.203 3.960 -0.003 0.000 0.281 289 G HA3 0.245 4.203 3.960 -0.003 0.000 0.281 289 G C -0.054 175.014 174.900 0.279 0.000 1.382 289 G CA -0.387 44.952 45.100 0.397 0.000 1.045 289 G HN 0.873 nan 8.290 nan 0.000 0.533 290 E N -1.639 118.716 120.200 0.258 0.000 2.474 290 E HA 0.171 4.519 4.350 -0.003 0.000 0.195 290 E C -0.069 176.600 176.600 0.115 0.000 1.039 290 E CA 0.007 56.504 56.400 0.161 0.000 0.881 290 E CB 0.843 30.616 29.700 0.121 0.000 0.970 290 E HN 0.028 nan 8.360 nan 0.000 0.486 291 V N 1.177 121.170 119.914 0.132 0.000 2.769 291 V HA 0.127 4.246 4.120 -0.003 0.000 0.312 291 V C 0.214 176.367 176.094 0.099 0.000 1.061 291 V CA -0.811 61.547 62.300 0.098 0.000 0.931 291 V CB 2.079 33.958 31.823 0.093 0.000 1.010 291 V HN 0.028 nan 8.190 nan 0.000 0.433 292 T N 4.561 119.159 114.554 0.073 0.000 2.891 292 T HA -0.004 4.344 4.350 -0.003 0.000 0.296 292 T C 0.892 175.637 174.700 0.075 0.000 1.025 292 T CA 0.613 62.753 62.100 0.066 0.000 1.149 292 T CB -0.298 68.599 68.868 0.048 0.000 1.007 292 T HN 0.836 nan 8.240 nan 0.000 0.528 293 N N 0.644 119.389 118.700 0.074 0.000 2.713 293 N HA -0.161 4.577 4.740 -0.003 0.000 0.251 293 N C -0.101 175.472 175.510 0.105 0.000 1.117 293 N CA 0.958 54.054 53.050 0.077 0.000 0.770 293 N CB -0.526 37.998 38.487 0.061 0.000 1.137 293 N HN 0.761 nan 8.380 nan 0.000 0.566 294 Q N 0.974 120.853 119.800 0.132 0.000 2.333 294 Q HA 0.547 4.885 4.340 -0.003 0.000 0.267 294 Q C -0.374 175.761 176.000 0.226 0.000 1.012 294 Q CA -0.224 55.687 55.803 0.181 0.000 0.824 294 Q CB 1.773 30.626 28.738 0.192 0.000 1.290 294 Q HN 0.301 nan 8.270 nan 0.000 0.449 295 S N 2.790 118.650 115.700 0.266 0.000 2.811 295 S HA 0.915 5.383 4.470 -0.003 0.000 0.311 295 S C -0.689 174.130 174.600 0.365 0.000 1.152 295 S CA -0.621 57.736 58.200 0.261 0.000 0.864 295 S CB 1.413 64.726 63.200 0.189 0.000 1.226 295 S HN 0.622 nan 8.310 nan 0.000 0.541 296 F N -1.563 118.435 119.950 0.080 0.000 2.713 296 F HA 0.840 5.365 4.527 -0.003 0.000 0.311 296 F C -1.058 174.538 175.800 -0.341 0.000 1.141 296 F CA -1.204 56.697 58.000 -0.165 0.000 0.939 296 F CB 1.255 39.948 39.000 -0.513 0.000 1.325 296 F HN 0.976 nan 8.300 nan 0.000 0.453 297 R N 2.443 122.696 120.500 -0.412 0.000 2.744 297 R HA 0.861 5.199 4.340 -0.003 0.000 0.279 297 R C -1.565 174.443 176.300 -0.486 0.000 0.977 297 R CA -0.957 54.661 56.100 -0.804 0.000 0.906 297 R CB 2.621 32.003 30.300 -1.530 0.000 1.197 297 R HN 1.004 nan 8.270 nan 0.000 0.463 298 I N -0.658 119.585 120.570 -0.545 0.000 2.474 298 I HA 0.551 4.719 4.170 -0.003 0.000 0.294 298 I C -1.110 174.885 176.117 -0.203 0.000 1.005 298 I CA -0.751 60.267 61.300 -0.469 0.000 1.113 298 I CB 2.534 39.944 38.000 -0.983 0.000 1.289 298 I HN 0.533 nan 8.210 nan 0.000 0.436 299 T N 7.278 121.869 114.554 0.062 0.000 2.841 299 T HA 0.600 4.948 4.350 -0.003 0.000 0.285 299 T C -0.106 174.711 174.700 0.195 0.000 0.991 299 T CA -0.446 61.708 62.100 0.090 0.000 0.966 299 T CB 1.507 70.384 68.868 0.015 0.000 0.962 299 T HN 0.652 nan 8.240 nan 0.000 0.438 300 I N 0.881 121.545 120.570 0.156 0.000 2.822 300 I HA 0.747 4.916 4.170 -0.003 0.000 0.312 300 I C -0.838 175.340 176.117 0.101 0.000 1.011 300 I CA -1.308 60.041 61.300 0.082 0.000 1.105 300 I CB 1.101 39.176 38.000 0.125 0.000 1.291 300 I HN 0.422 nan 8.210 nan 0.000 0.474 301 L N 2.295 123.523 121.223 0.008 0.000 2.335 301 L HA 0.539 4.878 4.340 -0.003 0.000 0.268 301 L C -1.580 175.125 176.870 -0.276 0.000 1.016 301 L CA -1.726 53.092 54.840 -0.037 0.000 0.805 301 L CB 1.245 43.251 42.059 -0.089 0.000 1.311 301 L HN 0.426 nan 8.230 nan 0.000 0.456 302 P HA -0.145 nan 4.420 nan 0.000 0.222 302 P C 0.914 177.837 177.300 -0.629 0.000 1.147 302 P CA 1.111 63.625 63.100 -0.975 0.000 0.790 302 P CB 0.299 31.820 31.700 -0.299 0.000 0.780 303 Q N -0.450 118.963 119.800 -0.644 0.000 2.364 303 Q HA -0.167 4.171 4.340 -0.003 0.000 0.209 303 Q C 2.199 178.001 176.000 -0.330 0.000 0.977 303 Q CA 1.489 56.823 55.803 -0.781 0.000 0.885 303 Q CB -0.426 27.764 28.738 -0.914 0.000 0.941 303 Q HN 0.318 nan 8.270 nan 0.000 0.464 304 Q N -1.701 117.942 119.800 -0.261 0.000 2.200 304 Q HA -0.029 4.309 4.340 -0.003 0.000 0.197 304 Q C 1.162 177.153 176.000 -0.014 0.000 0.953 304 Q CA 0.901 56.645 55.803 -0.098 0.000 0.851 304 Q CB 0.081 28.784 28.738 -0.058 0.000 0.938 304 Q HN 0.671 nan 8.270 nan 0.000 0.488 305 Y N -1.421 118.863 120.300 -0.027 0.000 2.490 305 Y HA 0.406 4.955 4.550 -0.003 0.000 0.281 305 Y C -0.230 175.628 175.900 -0.070 0.000 1.174 305 Y CA -0.230 57.824 58.100 -0.076 0.000 1.295 305 Y CB -0.038 38.355 38.460 -0.112 0.000 1.062 305 Y HN -0.166 nan 8.280 nan 0.000 0.522 306 L N 3.355 124.559 121.223 -0.032 0.000 2.324 306 L HA 0.485 4.823 4.340 -0.003 0.000 0.274 306 L C -0.444 176.584 176.870 0.265 0.000 1.012 306 L CA -0.559 54.336 54.840 0.091 0.000 0.859 306 L CB 1.116 43.113 42.059 -0.102 0.000 1.224 306 L HN 0.088 nan 8.230 nan 0.000 0.429 307 R N 3.268 123.923 120.500 0.258 0.000 2.349 307 R HA 0.428 4.766 4.340 -0.003 0.000 0.299 307 R C -2.455 173.999 176.300 0.258 0.000 1.027 307 R CA -1.858 54.391 56.100 0.247 0.000 0.958 307 R CB 0.879 31.255 30.300 0.127 0.000 1.047 307 R HN 0.218 nan 8.270 nan 0.000 0.468 308 P HA 0.013 nan 4.420 nan 0.000 0.271 308 P C -0.791 176.473 177.300 -0.061 0.000 1.216 308 P CA -0.168 62.863 63.100 -0.116 0.000 0.776 308 P CB 0.701 32.354 31.700 -0.079 0.000 0.881 309 V N 3.456 123.309 119.914 -0.102 0.000 2.328 309 V HA 0.109 4.227 4.120 -0.003 0.000 0.278 309 V C 0.607 176.670 176.094 -0.052 0.000 1.021 309 V CA -0.793 61.481 62.300 -0.043 0.000 0.838 309 V CB 0.725 32.540 31.823 -0.013 0.000 0.999 309 V HN 0.583 nan 8.190 nan 0.000 0.447 310 E N 4.319 124.496 120.200 -0.038 0.000 3.437 310 E HA -0.219 4.129 4.350 -0.003 0.000 0.262 310 E C 0.380 176.959 176.600 -0.035 0.000 0.837 310 E CA 0.493 56.872 56.400 -0.035 0.000 0.999 310 E CB -0.182 29.500 29.700 -0.031 0.000 0.798 310 E HN 0.774 nan 8.360 nan 0.000 0.535 311 D N 2.373 122.750 120.400 -0.039 0.000 2.515 311 D HA -0.119 4.519 4.640 -0.003 0.000 0.230 311 D C 1.683 177.970 176.300 -0.022 0.000 1.181 311 D CA 0.763 54.743 54.000 -0.033 0.000 0.875 311 D CB 0.945 41.728 40.800 -0.028 0.000 1.213 311 D HN 0.342 nan 8.370 nan 0.000 0.478 312 V N 1.602 121.505 119.914 -0.017 0.000 2.469 312 V HA -0.008 4.110 4.120 -0.003 0.000 0.251 312 V C 0.975 177.063 176.094 -0.010 0.000 1.064 312 V CA 1.874 64.167 62.300 -0.012 0.000 1.066 312 V CB -0.721 31.097 31.823 -0.009 0.000 0.667 312 V HN 0.761 nan 8.190 nan 0.000 0.461 313 A N -0.398 122.416 122.820 -0.010 0.000 1.934 313 A HA 0.428 4.746 4.320 -0.003 0.000 0.234 313 A C 0.654 178.235 177.584 -0.005 0.000 2.521 313 A CA 0.624 52.657 52.037 -0.007 0.000 2.053 313 A CB -1.286 17.710 19.000 -0.005 0.000 0.479 313 A HN 1.935 nan 8.150 nan 0.000 0.942 314 T N -1.615 112.935 114.554 -0.006 0.000 4.096 314 T HA -0.191 4.158 4.350 -0.003 0.000 0.343 314 T C 0.685 175.386 174.700 0.001 0.000 0.756 314 T CA 1.615 63.713 62.100 -0.003 0.000 1.914 314 T CB -2.908 65.959 68.868 -0.001 0.000 1.873 314 T HN 2.368 nan 8.240 nan 0.000 0.850 315 S N -0.119 115.580 115.700 -0.000 0.000 2.640 315 S HA 0.382 4.850 4.470 -0.003 0.000 0.262 315 S C 0.799 175.405 174.600 0.011 0.000 1.232 315 S CA -0.637 57.565 58.200 0.004 0.000 0.988 315 S CB 0.731 63.931 63.200 0.001 0.000 1.034 315 S HN 0.605 nan 8.310 nan 0.000 0.569 316 Q N 0.505 120.314 119.800 0.015 0.000 2.244 316 Q HA 0.265 4.603 4.340 -0.003 0.000 0.239 316 Q C -1.063 174.958 176.000 0.036 0.000 0.890 316 Q CA 0.012 55.831 55.803 0.026 0.000 0.964 316 Q CB -0.078 28.674 28.738 0.025 0.000 1.076 316 Q HN 0.489 nan 8.270 nan 0.000 0.447 317 D N 0.914 121.331 120.400 0.028 0.000 2.542 317 D HA 0.164 4.802 4.640 -0.003 0.000 0.252 317 D C -1.144 175.173 176.300 0.027 0.000 1.222 317 D CA -0.422 53.600 54.000 0.037 0.000 0.895 317 D CB 1.564 42.372 40.800 0.014 0.000 1.207 317 D HN -0.065 nan 8.370 nan 0.000 0.558 318 D N 1.631 122.076 120.400 0.073 0.000 2.411 318 D HA 0.184 4.822 4.640 -0.003 0.000 0.225 318 D C -0.108 176.174 176.300 -0.030 0.000 1.156 318 D CA -0.101 53.893 54.000 -0.010 0.000 0.874 318 D CB 0.490 41.362 40.800 0.119 0.000 1.034 318 D HN 0.189 nan 8.370 nan 0.000 0.502 319 c N 3.056 121.557 118.600 -0.165 0.000 2.350 319 c HA 0.501 5.070 4.570 -0.003 0.000 0.348 319 c C -0.195 173.771 174.090 -0.206 0.000 1.260 319 c CA -0.641 55.655 56.329 -0.056 0.000 1.966 319 c CB -0.697 41.802 42.510 -0.019 0.000 2.380 319 c HN 0.484 nan 8.230 nan 0.000 0.535 320 Y N 0.725 121.164 120.300 0.232 0.000 2.545 320 Y HA 0.570 5.119 4.550 -0.003 0.000 0.348 320 Y C 0.062 176.116 175.900 0.256 0.000 1.002 320 Y CA -0.840 57.405 58.100 0.242 0.000 1.039 320 Y CB 1.317 39.950 38.460 0.288 0.000 1.271 320 Y HN 0.534 nan 8.280 nan 0.000 0.467 321 K N 2.109 122.705 120.400 0.326 0.000 2.324 321 K HA 0.403 4.721 4.320 -0.003 0.000 0.253 321 K C -1.569 175.075 176.600 0.073 0.000 0.932 321 K CA -0.735 55.647 56.287 0.158 0.000 0.799 321 K CB 1.037 33.594 32.500 0.094 0.000 1.154 321 K HN 0.607 nan 8.250 nan 0.000 0.425 322 F N 3.793 123.508 119.950 -0.392 0.000 2.494 322 F HA 0.242 4.767 4.527 -0.003 0.000 0.369 322 F C 0.327 176.081 175.800 -0.077 0.000 1.098 322 F CA -0.239 57.546 58.000 -0.357 0.000 1.154 322 F CB 0.610 39.157 39.000 -0.754 0.000 1.103 322 F HN 0.655 nan 8.300 nan 0.000 0.549 323 A N 7.821 130.451 122.820 -0.317 0.000 2.579 323 A HA 0.346 4.664 4.320 -0.003 0.000 0.273 323 A C 0.230 177.607 177.584 -0.345 0.000 1.363 323 A CA -0.189 51.708 52.037 -0.233 0.000 0.953 323 A CB -1.122 17.840 19.000 -0.063 0.000 1.034 323 A HN 0.634 nan 8.150 nan 0.000 0.536 324 I N 1.491 121.644 120.570 -0.694 0.000 2.382 324 I HA 0.321 4.489 4.170 -0.003 0.000 0.286 324 I C 0.054 176.152 176.117 -0.033 0.000 1.002 324 I CA -0.245 60.816 61.300 -0.399 0.000 1.135 324 I CB 1.944 39.608 38.000 -0.559 0.000 1.288 324 I HN 0.341 nan 8.210 nan 0.000 0.448 325 S N 4.774 120.422 115.700 -0.086 0.000 2.704 325 S HA 0.607 5.075 4.470 -0.003 0.000 0.296 325 S C -0.814 173.412 174.600 -0.622 0.000 1.138 325 S CA -0.956 57.016 58.200 -0.380 0.000 0.875 325 S CB 1.882 64.941 63.200 -0.236 0.000 1.151 325 S HN 0.623 nan 8.310 nan 0.000 0.500 326 Q N 0.094 119.334 119.800 -0.934 0.000 2.221 326 Q HA 0.765 5.103 4.340 -0.003 0.000 0.242 326 Q C -0.536 175.315 176.000 -0.248 0.000 0.940 326 Q CA -0.693 54.772 55.803 -0.564 0.000 0.896 326 Q CB 1.389 29.789 28.738 -0.563 0.000 1.226 326 Q HN 0.671 nan 8.270 nan 0.000 0.463 327 S N -0.121 115.500 115.700 -0.131 0.000 2.564 327 S HA 0.394 4.862 4.470 -0.003 0.000 0.274 327 S C -0.385 174.175 174.600 -0.067 0.000 1.124 327 S CA -0.191 57.954 58.200 -0.092 0.000 0.869 327 S CB 1.738 64.888 63.200 -0.084 0.000 1.105 327 S HN 0.774 nan 8.310 nan 0.000 0.472 328 S N 0.743 116.400 115.700 -0.072 0.000 2.554 328 S HA 0.156 4.624 4.470 -0.003 0.000 0.226 328 S C 0.724 175.246 174.600 -0.130 0.000 0.980 328 S CA 0.403 58.558 58.200 -0.075 0.000 0.939 328 S CB -0.181 62.990 63.200 -0.048 0.000 0.832 328 S HN 0.947 nan 8.310 nan 0.000 0.486 329 T N -1.558 112.912 114.554 -0.139 0.000 3.296 329 T HA 0.630 4.978 4.350 -0.003 0.000 0.285 329 T C 0.800 175.376 174.700 -0.208 0.000 1.014 329 T CA -0.008 61.985 62.100 -0.178 0.000 0.920 329 T CB 0.025 68.804 68.868 -0.148 0.000 1.143 329 T HN 1.188 nan 8.240 nan 0.000 0.522 330 G N 1.076 109.760 108.800 -0.193 0.000 2.655 330 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.680 330 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.680 330 G C -0.472 174.376 174.900 -0.087 0.000 1.302 330 G CA -0.689 44.323 45.100 -0.147 0.000 0.872 330 G HN 0.475 nan 8.290 nan 0.000 0.540 331 T N -0.042 114.488 114.554 -0.040 0.000 2.907 331 T HA 0.500 4.848 4.350 -0.003 0.000 0.298 331 T C 0.304 174.978 174.700 -0.044 0.000 1.017 331 T CA 0.119 62.208 62.100 -0.018 0.000 1.118 331 T CB 1.407 70.286 68.868 0.019 0.000 0.948 331 T HN 1.137 nan 8.240 nan 0.000 0.531 332 V N 4.861 124.755 119.914 -0.035 0.000 2.409 332 V HA 0.312 4.431 4.120 -0.003 0.000 0.290 332 V C -0.121 175.977 176.094 0.007 0.000 1.017 332 V CA -0.685 61.597 62.300 -0.029 0.000 0.841 332 V CB 1.407 33.202 31.823 -0.047 0.000 1.003 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.646 124.269 119.600 0.039 0.000 2.497 333 M HA 0.412 4.890 4.480 -0.003 0.000 0.336 333 M C 0.943 177.298 176.300 0.092 0.000 1.378 333 M CA 0.168 55.510 55.300 0.069 0.000 1.375 333 M CB 0.597 33.256 32.600 0.099 0.000 1.337 333 M HN 0.780 nan 8.290 nan 0.000 0.461 334 G N 0.972 109.814 108.800 0.070 0.000 2.574 334 G HA2 0.524 4.482 3.960 -0.003 0.000 0.248 334 G HA3 0.524 4.482 3.960 -0.003 0.000 0.248 334 G C 0.913 175.869 174.900 0.093 0.000 1.422 334 G CA 0.001 45.145 45.100 0.073 0.000 1.051 334 G HN 0.689 nan 8.290 nan 0.000 0.560 335 A N -1.346 121.531 122.820 0.095 0.000 1.997 335 A HA -0.070 4.249 4.320 -0.003 0.000 0.221 335 A C 2.531 180.175 177.584 0.100 0.000 1.172 335 A CA 2.211 54.316 52.037 0.114 0.000 0.645 335 A CB -0.798 18.313 19.000 0.185 0.000 0.813 335 A HN 0.523 nan 8.150 nan 0.000 0.454 336 V N 0.170 120.136 119.914 0.086 0.000 2.324 336 V HA -0.281 3.837 4.120 -0.003 0.000 0.250 336 V C 2.404 178.555 176.094 0.096 0.000 1.060 336 V CA 1.983 64.331 62.300 0.079 0.000 1.042 336 V CB -0.565 31.296 31.823 0.063 0.000 0.650 336 V HN 0.547 nan 8.190 nan 0.000 0.450 337 I N -0.903 119.747 120.570 0.134 0.000 2.296 337 I HA -0.131 4.037 4.170 -0.003 0.000 0.242 337 I C 2.412 178.716 176.117 0.311 0.000 1.087 337 I CA 1.651 63.093 61.300 0.236 0.000 1.393 337 I CB -0.899 37.237 38.000 0.227 0.000 1.093 337 I HN 0.291 nan 8.210 nan 0.000 0.421 338 M N 0.157 119.898 119.600 0.236 0.000 2.202 338 M HA -0.210 4.269 4.480 -0.003 0.000 0.262 338 M C 1.880 178.225 176.300 0.074 0.000 1.063 338 M CA 1.599 57.022 55.300 0.205 0.000 1.097 338 M CB -0.587 32.078 32.600 0.109 0.000 1.382 338 M HN 0.214 nan 8.290 nan 0.000 0.413 339 E N 0.025 120.228 120.200 0.005 0.000 2.333 339 E HA -0.114 4.234 4.350 -0.003 0.000 0.198 339 E C 1.919 178.445 176.600 -0.124 0.000 1.007 339 E CA 0.817 57.191 56.400 -0.043 0.000 0.845 339 E CB -0.196 29.513 29.700 0.014 0.000 0.766 339 E HN 0.629 nan 8.360 nan 0.000 0.507 340 G N -0.249 108.339 108.800 -0.353 0.000 2.939 340 G HA2 0.119 4.077 3.960 -0.003 0.000 0.210 340 G HA3 0.119 4.077 3.960 -0.003 0.000 0.210 340 G C 0.142 174.346 174.900 -1.159 0.000 1.160 340 G CA -0.039 44.551 45.100 -0.850 0.000 0.770 340 G HN 0.009 nan 8.290 nan 0.000 0.543 341 F N -2.592 117.390 119.950 0.053 0.000 2.692 341 F HA 0.493 5.018 4.527 -0.003 0.000 0.320 341 F C -1.128 174.738 175.800 0.110 0.000 1.123 341 F CA -1.846 56.206 58.000 0.087 0.000 0.961 341 F CB 1.259 40.352 39.000 0.155 0.000 1.383 341 F HN -0.139 nan 8.300 nan 0.000 0.483 342 Y N 2.035 122.426 120.300 0.152 0.000 2.353 342 Y HA 0.674 5.222 4.550 -0.003 0.000 0.340 342 Y C -1.063 174.722 175.900 -0.192 0.000 0.972 342 Y CA -1.617 56.472 58.100 -0.019 0.000 1.157 342 Y CB 0.816 39.261 38.460 -0.024 0.000 1.157 342 Y HN 0.314 nan 8.280 nan 0.000 0.495 343 V N 7.453 127.099 119.914 -0.447 0.000 2.370 343 V HA 0.358 4.476 4.120 -0.003 0.000 0.283 343 V C -0.554 174.981 176.094 -0.932 0.000 1.023 343 V CA -0.993 60.811 62.300 -0.826 0.000 0.857 343 V CB 1.253 32.644 31.823 -0.720 0.000 0.985 343 V HN 0.552 nan 8.190 nan 0.000 0.443 344 V N 5.691 124.971 119.914 -1.056 0.000 2.350 344 V HA 0.400 4.518 4.120 -0.003 0.000 0.276 344 V C -0.355 175.242 176.094 -0.827 0.000 1.028 344 V CA -0.282 61.534 62.300 -0.806 0.000 0.860 344 V CB 0.869 32.322 31.823 -0.616 0.000 0.990 344 V HN 0.713 nan 8.190 nan 0.000 0.453 345 F N 2.853 122.298 119.950 -0.842 0.000 2.451 345 F HA 0.273 4.798 4.527 -0.003 0.000 0.356 345 F C 0.865 176.312 175.800 -0.589 0.000 1.178 345 F CA -0.426 57.027 58.000 -0.912 0.000 1.210 345 F CB 0.428 38.355 39.000 -1.787 0.000 1.504 345 F HN 0.429 nan 8.300 nan 0.000 0.598 346 D N 2.998 123.289 120.400 -0.181 0.000 2.551 346 D HA 0.082 4.720 4.640 -0.003 0.000 0.223 346 D C 1.398 177.729 176.300 0.053 0.000 1.144 346 D CA 0.123 54.092 54.000 -0.051 0.000 1.025 346 D CB 0.253 41.039 40.800 -0.024 0.000 1.085 346 D HN 0.448 nan 8.370 nan 0.000 0.506 347 R N 1.607 122.172 120.500 0.108 0.000 2.096 347 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 347 R C 2.164 178.582 176.300 0.196 0.000 1.127 347 R CA 1.395 57.646 56.100 0.252 0.000 0.968 347 R CB -0.088 30.393 30.300 0.301 0.000 0.861 347 R HN 0.351 nan 8.270 nan 0.000 0.440 348 A N 1.304 124.208 122.820 0.140 0.000 1.917 348 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 348 A C 1.719 179.339 177.584 0.060 0.000 1.182 348 A CA 1.411 53.509 52.037 0.101 0.000 0.633 348 A CB -0.239 18.806 19.000 0.074 0.000 0.819 348 A HN 0.233 nan 8.150 nan 0.000 0.448 349 R N -1.499 119.018 120.500 0.029 0.000 2.552 349 R HA 0.214 4.553 4.340 -0.003 0.000 0.314 349 R C -0.062 176.248 176.300 0.016 0.000 1.041 349 R CA 0.094 56.188 56.100 -0.009 0.000 1.076 349 R CB 0.044 30.291 30.300 -0.089 0.000 1.290 349 R HN 0.487 nan 8.270 nan 0.000 0.563 350 K N 2.142 122.587 120.400 0.076 0.000 3.490 350 K HA -0.250 4.068 4.320 -0.003 0.000 0.273 350 K C -1.028 175.638 176.600 0.109 0.000 0.916 350 K CA 0.882 57.234 56.287 0.108 0.000 0.718 350 K CB -0.619 31.921 32.500 0.066 0.000 1.477 350 K HN 0.471 nan 8.250 nan 0.000 0.452 351 R N -0.142 120.425 120.500 0.112 0.000 2.734 351 R HA 0.631 4.969 4.340 -0.003 0.000 0.271 351 R C -0.959 175.408 176.300 0.112 0.000 1.021 351 R CA -1.171 55.010 56.100 0.135 0.000 0.893 351 R CB 1.124 31.488 30.300 0.107 0.000 1.244 351 R HN 0.075 nan 8.270 nan 0.000 0.464 352 I N 0.983 121.614 120.570 0.102 0.000 2.436 352 I HA 0.486 4.654 4.170 -0.003 0.000 0.289 352 I C -0.078 175.906 176.117 -0.221 0.000 1.010 352 I CA -0.917 60.254 61.300 -0.215 0.000 1.098 352 I CB 2.373 40.162 38.000 -0.352 0.000 1.266 352 I HN 0.884 nan 8.210 nan 0.000 0.434 353 G N 5.142 113.553 108.800 -0.649 0.000 2.400 353 G HA2 0.748 4.706 3.960 -0.003 0.000 0.333 353 G HA3 0.748 4.706 3.960 -0.003 0.000 0.333 353 G C -1.372 172.983 174.900 -0.908 0.000 1.143 353 G CA -0.240 44.235 45.100 -1.041 0.000 0.914 353 G HN 0.318 nan 8.290 nan 0.000 0.480 354 F N 0.258 119.857 119.950 -0.584 0.000 2.551 354 F HA 0.776 5.301 4.527 -0.003 0.000 0.316 354 F C 0.404 176.027 175.800 -0.295 0.000 1.089 354 F CA -0.582 57.179 58.000 -0.399 0.000 0.915 354 F CB 2.765 41.549 39.000 -0.360 0.000 1.186 354 F HN 0.738 nan 8.300 nan 0.000 0.456 355 A N 1.128 123.980 122.820 0.054 0.000 2.606 355 A HA 0.737 5.055 4.320 -0.003 0.000 0.293 355 A C -1.548 176.261 177.584 0.374 0.000 1.082 355 A CA -0.839 51.298 52.037 0.166 0.000 0.685 355 A CB 1.059 20.070 19.000 0.017 0.000 1.284 355 A HN 0.457 nan 8.150 nan 0.000 0.408 356 V N 1.636 121.766 119.914 0.359 0.000 2.599 356 V HA 0.266 4.384 4.120 -0.003 0.000 0.300 356 V C 1.186 177.440 176.094 0.267 0.000 1.034 356 V CA 0.436 62.902 62.300 0.278 0.000 1.115 356 V CB 1.160 33.072 31.823 0.148 0.000 0.934 356 V HN 0.921 nan 8.190 nan 0.000 0.485 357 S N 4.031 119.846 115.700 0.190 0.000 2.548 357 S HA 0.387 4.856 4.470 -0.003 0.000 0.277 357 S C 1.252 175.986 174.600 0.223 0.000 1.315 357 S CA -0.135 58.191 58.200 0.210 0.000 1.050 357 S CB 1.267 64.555 63.200 0.147 0.000 0.918 357 S HN 0.985 nan 8.310 nan 0.000 0.497 358 A N 3.166 126.052 122.820 0.111 0.000 2.168 358 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 358 A C 1.821 179.422 177.584 0.029 0.000 1.152 358 A CA 1.126 53.193 52.037 0.050 0.000 0.716 358 A CB -1.033 17.957 19.000 -0.017 0.000 0.794 358 A HN 1.228 nan 8.150 nan 0.000 0.465 359 c N -1.265 117.360 118.600 0.042 0.000 3.243 359 c HA 0.340 4.908 4.570 -0.003 0.000 0.286 359 c C 0.865 174.953 174.090 -0.003 0.000 1.373 359 c CA -0.207 56.124 56.329 0.003 0.000 1.749 359 c CB -1.721 40.790 42.510 0.002 0.000 2.313 359 c HN 0.675 nan 8.230 nan 0.000 0.644 360 H N 0.962 120.024 119.070 -0.014 0.000 2.815 360 H HA 0.417 4.971 4.556 -0.003 0.000 0.350 360 H C -0.649 174.695 175.328 0.025 0.000 1.080 360 H CA 0.136 56.155 56.048 -0.048 0.000 1.433 360 H CB 0.727 30.401 29.762 -0.147 0.000 1.432 360 H HN 0.171 nan 8.280 nan 0.000 0.592 361 V N 6.619 126.477 119.914 -0.093 0.000 2.508 361 V HA 0.129 4.247 4.120 -0.003 0.000 0.281 361 V C 0.689 176.677 176.094 -0.178 0.000 1.041 361 V CA 0.156 62.340 62.300 -0.193 0.000 1.016 361 V CB -0.082 31.633 31.823 -0.180 0.000 0.984 361 V HN 1.013 nan 8.190 nan 0.000 0.478 362 H N 2.872 121.733 119.070 -0.349 0.000 2.947 362 H HA 0.716 5.270 4.556 -0.003 0.000 0.290 362 H C -1.334 173.857 175.328 -0.228 0.000 1.430 362 H CA -0.937 54.951 56.048 -0.266 0.000 1.189 362 H CB 1.869 31.535 29.762 -0.161 0.000 1.875 362 H HN 0.619 nan 8.280 nan 0.000 0.568 363 D N -1.632 118.707 120.400 -0.102 0.000 2.727 363 D HA 0.116 4.754 4.640 -0.003 0.000 0.264 363 D C 0.898 177.240 176.300 0.071 0.000 1.101 363 D CA -0.492 53.466 54.000 -0.071 0.000 1.122 363 D CB 0.898 41.741 40.800 0.073 0.000 1.390 363 D HN 0.707 nan 8.370 nan 0.000 0.606 364 E N -0.856 119.352 120.200 0.013 0.000 2.418 364 E HA -0.059 4.290 4.350 -0.003 0.000 0.197 364 E C 0.662 177.121 176.600 -0.235 0.000 1.026 364 E CA 0.679 56.990 56.400 -0.147 0.000 0.862 364 E CB -0.390 29.114 29.700 -0.327 0.000 0.799 364 E HN 0.425 nan 8.360 nan 0.000 0.518 365 F N 0.969 120.956 119.950 0.062 0.000 2.383 365 F HA 0.329 4.854 4.527 -0.003 0.000 0.287 365 F C 1.290 177.128 175.800 0.065 0.000 1.069 365 F CA 0.071 58.107 58.000 0.060 0.000 1.402 365 F CB 0.358 39.394 39.000 0.060 0.000 1.116 365 F HN -0.226 nan 8.300 nan 0.000 0.549 366 R N -1.031 119.631 120.500 0.271 0.000 2.837 366 R HA 0.613 4.951 4.340 -0.003 0.000 0.271 366 R C -0.900 175.494 176.300 0.156 0.000 0.993 366 R CA -0.647 55.558 56.100 0.175 0.000 0.931 366 R CB 2.098 32.488 30.300 0.151 0.000 1.206 366 R HN -0.143 nan 8.270 nan 0.000 0.474 367 T N -0.353 114.260 114.554 0.098 0.000 2.896 367 T HA 0.648 4.996 4.350 -0.003 0.000 0.297 367 T C -0.908 173.801 174.700 0.016 0.000 1.108 367 T CA -0.451 61.704 62.100 0.091 0.000 1.004 367 T CB 1.574 70.418 68.868 -0.040 0.000 1.159 367 T HN 0.667 nan 8.240 nan 0.000 0.499 368 A N 1.596 124.322 122.820 -0.155 0.000 2.406 368 A HA 0.791 5.109 4.320 -0.003 0.000 0.243 368 A C 0.373 177.869 177.584 -0.146 0.000 1.082 368 A CA 0.165 52.001 52.037 -0.334 0.000 0.786 368 A CB -0.320 18.116 19.000 -0.939 0.000 1.029 368 A HN 1.526 nan 8.150 nan 0.000 0.495 369 A N -0.136 122.732 122.820 0.081 0.000 2.606 369 A HA 0.656 4.975 4.320 -0.003 0.000 0.293 369 A C -1.341 176.339 177.584 0.159 0.000 1.082 369 A CA -0.398 51.707 52.037 0.114 0.000 0.685 369 A CB 1.409 20.434 19.000 0.041 0.000 1.284 369 A HN 1.450 nan 8.150 nan 0.000 0.408 370 V N 1.446 121.402 119.914 0.070 0.000 2.524 370 V HA 0.558 4.676 4.120 -0.003 0.000 0.297 370 V C -0.571 175.435 176.094 -0.147 0.000 1.035 370 V CA -0.281 61.982 62.300 -0.061 0.000 0.867 370 V CB 1.262 33.098 31.823 0.022 0.000 1.004 370 V HN 0.963 nan 8.190 nan 0.000 0.426 371 E N 2.137 122.163 120.200 -0.290 0.000 2.367 371 E HA 0.881 5.230 4.350 -0.003 0.000 0.273 371 E C -0.075 176.154 176.600 -0.619 0.000 0.903 371 E CA -0.650 55.547 56.400 -0.338 0.000 0.764 371 E CB 2.946 32.606 29.700 -0.067 0.000 1.252 371 E HN 0.911 nan 8.360 nan 0.000 0.446 372 G N 1.157 109.441 108.800 -0.860 0.000 2.342 372 G HA2 0.403 4.361 3.960 -0.003 0.000 0.297 372 G HA3 0.403 4.361 3.960 -0.003 0.000 0.297 372 G C -2.950 171.601 174.900 -0.582 0.000 1.313 372 G CA -0.749 43.685 45.100 -1.110 0.000 0.830 372 G HN 0.382 nan 8.290 nan 0.000 0.506 373 P HA 0.784 nan 4.420 nan 0.000 0.283 373 P C -1.478 175.483 177.300 -0.565 0.000 1.271 373 P CA -0.520 62.409 63.100 -0.285 0.000 0.841 373 P CB 1.587 33.375 31.700 0.146 0.000 1.122 374 F N -1.249 118.738 119.950 0.061 0.000 2.593 374 F HA 0.401 4.926 4.527 -0.003 0.000 0.320 374 F C 0.100 175.947 175.800 0.079 0.000 1.060 374 F CA -1.074 56.975 58.000 0.081 0.000 0.940 374 F CB 1.833 40.924 39.000 0.151 0.000 1.268 374 F HN -0.077 nan 8.300 nan 0.000 0.475 375 V N 1.121 121.180 119.914 0.242 0.000 2.407 375 V HA 0.546 4.664 4.120 -0.003 0.000 0.278 375 V C -0.547 175.617 176.094 0.116 0.000 1.037 375 V CA -0.253 62.134 62.300 0.144 0.000 0.900 375 V CB 1.414 33.295 31.823 0.095 0.000 0.983 375 V HN 0.803 nan 8.190 nan 0.000 0.459 376 T N 6.251 120.859 114.554 0.089 0.000 3.170 376 T HA 0.494 4.843 4.350 -0.003 0.000 0.315 376 T C -0.481 174.242 174.700 0.038 0.000 0.967 376 T CA -0.421 61.706 62.100 0.044 0.000 1.024 376 T CB 0.825 69.716 68.868 0.039 0.000 1.018 376 T HN 0.317 nan 8.240 nan 0.000 0.449 377 L N 2.235 123.470 121.223 0.020 0.000 2.439 377 L HA 0.430 4.768 4.340 -0.003 0.000 0.259 377 L C 0.430 177.308 176.870 0.012 0.000 1.129 377 L CA -0.602 54.250 54.840 0.019 0.000 0.803 377 L CB 0.366 42.433 42.059 0.012 0.000 1.161 377 L HN 0.644 nan 8.230 nan 0.000 0.462 378 D N 0.251 120.660 120.400 0.015 0.000 3.039 378 D HA -0.242 4.396 4.640 -0.003 0.000 0.222 378 D C 1.247 177.557 176.300 0.017 0.000 1.179 378 D CA 0.986 54.993 54.000 0.011 0.000 0.880 378 D CB -0.814 39.986 40.800 0.001 0.000 1.115 378 D HN 0.582 nan 8.370 nan 0.000 0.416 379 M N -0.486 119.129 119.600 0.026 0.000 2.260 379 M HA -0.210 4.268 4.480 -0.003 0.000 0.261 379 M C 2.030 178.354 176.300 0.040 0.000 1.066 379 M CA 1.568 56.889 55.300 0.035 0.000 1.082 379 M CB -0.153 32.474 32.600 0.046 0.000 1.388 379 M HN -0.055 nan 8.290 nan 0.000 0.419 380 E N 0.820 121.041 120.200 0.035 0.000 2.118 380 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 380 E C 1.451 178.070 176.600 0.031 0.000 0.992 380 E CA 1.202 57.623 56.400 0.034 0.000 0.804 380 E CB -0.142 29.573 29.700 0.026 0.000 0.741 380 E HN 0.419 nan 8.360 nan 0.000 0.458 381 D N -0.818 119.596 120.400 0.023 0.000 2.264 381 D HA -0.113 4.525 4.640 -0.003 0.000 0.208 381 D C 1.607 177.927 176.300 0.032 0.000 0.966 381 D CA 0.585 54.597 54.000 0.019 0.000 0.864 381 D CB -0.232 40.572 40.800 0.006 0.000 0.933 381 D HN 0.293 nan 8.370 nan 0.000 0.499 382 c N 1.157 119.782 118.600 0.041 0.000 2.419 382 c HA 0.046 4.614 4.570 -0.003 0.000 0.281 382 c C 1.726 175.876 174.090 0.099 0.000 1.336 382 c CA 0.077 56.441 56.329 0.058 0.000 1.770 382 c CB -1.215 41.336 42.510 0.067 0.000 1.929 382 c HN 0.229 nan 8.230 nan 0.000 0.509 383 G N -1.246 107.614 108.800 0.100 0.000 2.432 383 G HA2 0.373 4.331 3.960 -0.003 0.000 0.257 383 G HA3 0.373 4.331 3.960 -0.003 0.000 0.257 383 G C -0.815 174.185 174.900 0.166 0.000 1.238 383 G CA -0.066 45.117 45.100 0.138 0.000 0.838 383 G HN 0.432 nan 8.290 nan 0.000 0.547 384 Y N 2.653 123.018 120.300 0.108 0.000 2.304 384 Y HA 0.338 4.887 4.550 -0.002 0.000 0.328 384 Y C 0.309 176.263 175.900 0.090 0.000 1.123 384 Y CA -0.805 57.367 58.100 0.121 0.000 1.218 384 Y CB 0.626 39.188 38.460 0.171 0.000 1.207 384 Y HN 0.464 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.269 118.700 -0.719 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.697 53.050 -0.588 0.000 0.885 385 N CB 0.000 38.315 38.487 -0.287 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667