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 1agd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.849 174.900 -0.084 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -1.019 114.598 115.700 -0.137 0.000 2.649 2 S HA 0.406 4.876 4.470 -0.000 0.000 0.246 2 S C 0.316 174.555 174.600 -0.600 0.000 1.057 2 S CA -0.065 57.926 58.200 -0.347 0.000 1.051 2 S CB 0.281 63.239 63.200 -0.403 0.000 1.018 2 S HN 0.720 nan 8.310 nan 0.000 0.569 3 H N 1.573 120.665 119.070 0.036 0.000 2.928 3 H HA 0.748 5.303 4.556 -0.000 0.000 0.371 3 H C -0.950 174.424 175.328 0.077 0.000 1.186 3 H CA -0.313 55.769 56.048 0.056 0.000 1.134 3 H CB 1.988 31.780 29.762 0.049 0.000 1.824 3 H HN 0.386 nan 8.280 nan 0.000 0.554 4 S N 1.119 116.969 115.700 0.249 0.000 2.564 4 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 4 S C -0.731 174.015 174.600 0.242 0.000 1.124 4 S CA -0.959 57.365 58.200 0.205 0.000 0.869 4 S CB 2.695 65.985 63.200 0.150 0.000 1.105 4 S HN 0.600 nan 8.310 nan 0.000 0.472 5 M N 2.005 121.756 119.600 0.251 0.000 2.321 5 M HA 0.768 5.248 4.480 -0.000 0.000 0.315 5 M C -1.216 175.240 176.300 0.261 0.000 1.052 5 M CA -0.373 55.117 55.300 0.318 0.000 0.936 5 M CB 1.739 34.575 32.600 0.393 0.000 1.639 5 M HN 0.908 nan 8.290 nan 0.000 0.433 6 R N 2.647 123.263 120.500 0.193 0.000 2.626 6 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 6 R C -2.427 173.710 176.300 -0.271 0.000 1.031 6 R CA -0.386 55.675 56.100 -0.065 0.000 0.898 6 R CB 1.595 31.751 30.300 -0.240 0.000 1.222 6 R HN 0.684 nan 8.270 nan 0.000 0.455 7 Y N 3.277 123.279 120.300 -0.498 0.000 2.335 7 Y HA 0.476 5.026 4.550 -0.001 0.000 0.338 7 Y C -0.752 174.773 175.900 -0.624 0.000 0.977 7 Y CA -0.446 57.369 58.100 -0.475 0.000 1.114 7 Y CB 1.288 39.264 38.460 -0.807 0.000 1.182 7 Y HN 0.399 nan 8.280 nan 0.000 0.463 8 F N 2.996 122.920 119.950 -0.044 0.000 2.361 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.364 8 F C -0.414 175.365 175.800 -0.035 0.000 1.117 8 F CA -1.029 56.946 58.000 -0.043 0.000 1.071 8 F CB 0.855 39.826 39.000 -0.047 0.000 1.188 8 F HN 0.371 nan 8.300 nan 0.000 0.464 9 D N 1.666 122.124 120.400 0.097 0.000 2.256 9 D HA 0.484 5.124 4.640 -0.000 0.000 0.246 9 D C -0.512 175.810 176.300 0.037 0.000 1.042 9 D CA -0.368 53.639 54.000 0.013 0.000 0.841 9 D CB 2.020 42.925 40.800 0.174 0.000 1.223 9 D HN 0.309 nan 8.370 nan 0.000 0.470 10 T N 0.743 115.257 114.554 -0.066 0.000 2.881 10 T HA 0.723 5.072 4.350 -0.000 0.000 0.291 10 T C -0.693 174.047 174.700 0.067 0.000 0.990 10 T CA -0.710 61.411 62.100 0.035 0.000 0.976 10 T CB 1.542 70.421 68.868 0.017 0.000 0.970 10 T HN 0.359 nan 8.240 nan 0.000 0.438 11 A N 4.168 127.112 122.820 0.207 0.000 2.304 11 A HA 0.842 5.162 4.320 -0.000 0.000 0.314 11 A C -0.596 177.108 177.584 0.199 0.000 1.187 11 A CA -0.823 51.386 52.037 0.287 0.000 0.810 11 A CB 0.483 19.721 19.000 0.397 0.000 1.183 11 A HN 0.813 nan 8.150 nan 0.000 0.487 12 M N 2.677 122.372 119.600 0.158 0.000 2.197 12 M HA 0.363 4.843 4.480 -0.000 0.000 0.301 12 M C 0.320 176.683 176.300 0.106 0.000 0.987 12 M CA -0.290 55.078 55.300 0.113 0.000 0.921 12 M CB 2.201 34.841 32.600 0.067 0.000 1.569 12 M HN 0.707 nan 8.290 nan 0.000 0.431 13 S N 2.628 118.394 115.700 0.110 0.000 2.603 13 S HA 0.744 5.214 4.470 -0.000 0.000 0.268 13 S C -0.102 174.526 174.600 0.046 0.000 1.317 13 S CA -0.854 57.402 58.200 0.093 0.000 1.012 13 S CB 0.707 63.983 63.200 0.126 0.000 0.926 13 S HN 0.854 nan 8.310 nan 0.000 0.539 14 R N -0.813 119.710 120.500 0.038 0.000 3.033 14 R HA 0.333 4.673 4.340 -0.000 0.000 0.236 14 R C -3.494 172.817 176.300 0.018 0.000 1.774 14 R CA -1.456 54.653 56.100 0.015 0.000 1.401 14 R CB -0.306 30.003 30.300 0.016 0.000 1.539 14 R HN 0.338 nan 8.270 nan 0.000 0.618 15 P HA -0.003 nan 4.420 nan 0.000 0.258 15 P C 0.951 178.258 177.300 0.012 0.000 1.172 15 P CA 1.873 64.985 63.100 0.020 0.000 0.762 15 P CB 0.772 32.485 31.700 0.021 0.000 0.764 16 G N 3.384 112.192 108.800 0.014 0.000 2.175 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 16 G C 0.613 175.518 174.900 0.009 0.000 0.982 16 G CA -0.314 44.791 45.100 0.010 0.000 0.641 16 G HN 0.571 nan 8.290 nan 0.000 0.527 17 R N 0.138 120.645 120.500 0.012 0.000 2.727 17 R HA 0.500 4.840 4.340 -0.000 0.000 0.410 17 R C 1.018 177.328 176.300 0.017 0.000 1.101 17 R CA 0.351 56.458 56.100 0.011 0.000 1.045 17 R CB 0.655 30.959 30.300 0.007 0.000 1.380 17 R HN 1.486 nan 8.270 nan 0.000 0.587 18 G N 1.100 109.912 108.800 0.020 0.000 2.660 18 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.247 18 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.247 18 G C -0.667 174.253 174.900 0.034 0.000 1.328 18 G CA -0.898 44.217 45.100 0.025 0.000 0.884 18 G HN 0.137 nan 8.290 nan 0.000 0.531 19 E N 0.816 121.041 120.200 0.041 0.000 2.392 19 E HA 0.369 4.719 4.350 -0.000 0.000 0.259 19 E C -1.975 174.666 176.600 0.070 0.000 1.108 19 E CA -1.216 55.216 56.400 0.052 0.000 0.916 19 E CB 0.088 29.820 29.700 0.054 0.000 0.989 19 E HN 0.261 nan 8.360 nan 0.000 0.432 20 P HA 0.020 nan 4.420 nan 0.000 0.264 20 P C -0.146 177.242 177.300 0.146 0.000 1.193 20 P CA 0.279 63.446 63.100 0.112 0.000 0.763 20 P CB 0.392 32.169 31.700 0.129 0.000 0.810 21 R N 3.605 124.186 120.500 0.134 0.000 2.543 21 R HA 0.343 4.683 4.340 -0.000 0.000 0.277 21 R C -1.132 175.315 176.300 0.244 0.000 1.074 21 R CA -0.170 56.022 56.100 0.152 0.000 1.076 21 R CB 0.058 30.410 30.300 0.086 0.000 0.993 21 R HN 0.372 nan 8.270 nan 0.000 0.459 22 F N 6.538 126.564 119.950 0.128 0.000 2.507 22 F HA 0.470 4.997 4.527 -0.001 0.000 0.328 22 F C -1.345 174.581 175.800 0.210 0.000 1.136 22 F CA -0.910 57.201 58.000 0.185 0.000 0.930 22 F CB 1.004 40.149 39.000 0.240 0.000 1.166 22 F HN 0.455 nan 8.300 nan 0.000 0.436 23 I N 5.244 125.549 120.570 -0.442 0.000 2.545 23 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 23 I C -1.466 174.310 176.117 -0.568 0.000 1.040 23 I CA -0.301 60.786 61.300 -0.355 0.000 1.068 23 I CB 1.806 39.711 38.000 -0.158 0.000 1.251 23 I HN 0.576 nan 8.210 nan 0.000 0.424 24 S N 7.215 122.700 115.700 -0.359 0.000 2.605 24 S HA 0.649 5.118 4.470 -0.000 0.000 0.308 24 S C -1.032 173.487 174.600 -0.135 0.000 1.113 24 S CA -0.556 57.511 58.200 -0.221 0.000 1.049 24 S CB 1.158 64.293 63.200 -0.108 0.000 1.001 24 S HN 0.540 nan 8.310 nan 0.000 0.480 25 V N 2.713 122.614 119.914 -0.021 0.000 2.555 25 V HA 0.999 5.119 4.120 -0.000 0.000 0.302 25 V C 0.409 176.469 176.094 -0.056 0.000 1.038 25 V CA -0.545 61.718 62.300 -0.062 0.000 0.887 25 V CB 1.130 32.957 31.823 0.007 0.000 0.991 25 V HN 0.887 nan 8.190 nan 0.000 0.434 26 G N 3.088 111.623 108.800 -0.441 0.000 2.388 26 G HA2 0.676 4.636 3.960 -0.000 0.000 0.330 26 G HA3 0.676 4.636 3.960 -0.000 0.000 0.330 26 G C -1.769 172.843 174.900 -0.481 0.000 1.142 26 G CA -0.574 44.018 45.100 -0.848 0.000 0.908 26 G HN 0.679 nan 8.290 nan 0.000 0.473 27 Y N 0.205 120.501 120.300 -0.007 0.000 2.512 27 Y HA 0.527 5.077 4.550 -0.000 0.000 0.348 27 Y C -0.207 176.000 175.900 0.511 0.000 0.990 27 Y CA -0.783 57.534 58.100 0.362 0.000 1.033 27 Y CB 2.955 41.605 38.460 0.317 0.000 1.259 27 Y HN 0.370 nan 8.280 nan 0.000 0.461 28 V N 4.212 124.520 119.914 0.656 0.000 2.376 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 28 V C -0.324 176.036 176.094 0.443 0.000 1.015 28 V CA -0.791 61.763 62.300 0.424 0.000 0.834 28 V CB 0.802 32.760 31.823 0.224 0.000 1.001 28 V HN 0.989 nan 8.190 nan 0.000 0.428 29 D N 3.274 123.898 120.400 0.374 0.000 3.771 29 D HA -0.238 4.402 4.640 -0.000 0.000 0.145 29 D C 0.497 177.012 176.300 0.357 0.000 0.892 29 D CA 1.761 55.948 54.000 0.312 0.000 1.080 29 D CB -0.288 40.706 40.800 0.322 0.000 0.498 29 D HN 0.675 nan 8.370 nan 0.000 0.499 30 D N 0.804 121.426 120.400 0.371 0.000 2.427 30 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 30 D C -0.310 176.420 176.300 0.717 0.000 1.157 30 D CA 0.403 54.673 54.000 0.451 0.000 0.828 30 D CB 0.241 41.152 40.800 0.185 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 1.050 116.005 114.554 0.669 0.000 2.809 31 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 31 T C 0.026 174.842 174.700 0.194 0.000 1.015 31 T CA -0.520 61.854 62.100 0.457 0.000 0.954 31 T CB 2.227 71.386 68.868 0.485 0.000 0.950 31 T HN -0.017 nan 8.240 nan 0.000 0.450 32 Q N 2.916 122.538 119.800 -0.296 0.000 2.313 32 Q HA 0.240 4.579 4.340 -0.000 0.000 0.266 32 Q C -0.080 175.759 176.000 -0.268 0.000 0.989 32 Q CA -0.153 55.187 55.803 -0.773 0.000 0.890 32 Q CB 0.317 28.479 28.738 -0.960 0.000 1.200 32 Q HN 0.818 nan 8.270 nan 0.000 0.396 33 F N 2.877 122.604 119.950 -0.373 0.000 2.752 33 F HA 0.323 4.850 4.527 -0.001 0.000 0.310 33 F C -0.444 175.172 175.800 -0.306 0.000 1.097 33 F CA -0.375 57.363 58.000 -0.436 0.000 1.238 33 F CB 0.340 38.963 39.000 -0.628 0.000 1.061 33 F HN 0.187 nan 8.300 nan 0.000 0.591 34 V N 0.065 119.498 119.914 -0.801 0.000 3.216 34 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 34 V C -1.016 174.846 176.094 -0.386 0.000 1.286 34 V CA -1.278 60.741 62.300 -0.469 0.000 1.048 34 V CB 1.888 33.461 31.823 -0.416 0.000 1.081 34 V HN 0.577 nan 8.190 nan 0.000 0.442 35 R N 1.570 121.937 120.500 -0.223 0.000 2.643 35 R HA 0.839 5.179 4.340 -0.000 0.000 0.269 35 R C -2.322 173.913 176.300 -0.107 0.000 1.037 35 R CA -0.604 55.380 56.100 -0.193 0.000 0.894 35 R CB 2.131 32.328 30.300 -0.173 0.000 1.238 35 R HN 1.100 nan 8.270 nan 0.000 0.459 36 F N 2.153 121.936 119.950 -0.278 0.000 2.573 36 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 36 F C -1.800 173.941 175.800 -0.099 0.000 1.148 36 F CA -0.631 57.265 58.000 -0.173 0.000 0.940 36 F CB 2.330 41.183 39.000 -0.245 0.000 1.214 36 F HN 0.731 nan 8.300 nan 0.000 0.448 37 D N 2.895 122.865 120.400 -0.718 0.000 2.788 37 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 37 D C 0.487 176.464 176.300 -0.538 0.000 1.236 37 D CA -0.022 53.728 54.000 -0.415 0.000 0.898 37 D CB 2.205 42.855 40.800 -0.251 0.000 1.401 37 D HN 0.529 nan 8.370 nan 0.000 0.549 38 S N 2.373 117.980 115.700 -0.155 0.000 2.442 38 S HA -0.141 4.328 4.470 -0.000 0.000 0.236 38 S C 0.965 175.537 174.600 -0.046 0.000 1.007 38 S CA 0.739 58.931 58.200 -0.013 0.000 0.965 38 S CB 0.099 63.459 63.200 0.267 0.000 0.773 38 S HN 0.380 nan 8.310 nan 0.000 0.504 39 D N 2.081 122.444 120.400 -0.062 0.000 2.355 39 D HA 0.384 5.024 4.640 -0.000 0.000 0.218 39 D C 0.784 177.034 176.300 -0.083 0.000 1.004 39 D CA 0.454 54.424 54.000 -0.050 0.000 0.880 39 D CB -0.054 40.728 40.800 -0.031 0.000 0.911 39 D HN 0.603 nan 8.370 nan 0.000 0.528 40 A N 0.459 123.194 122.820 -0.142 0.000 2.498 40 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 40 A C 1.728 179.256 177.584 -0.094 0.000 1.068 40 A CA 0.402 52.357 52.037 -0.136 0.000 0.766 40 A CB 0.497 19.377 19.000 -0.201 0.000 1.003 40 A HN 0.156 nan 8.150 nan 0.000 0.497 41 A N 1.932 124.710 122.820 -0.070 0.000 1.958 41 A HA -0.008 4.312 4.320 -0.000 0.000 0.221 41 A C 1.304 178.865 177.584 -0.039 0.000 1.178 41 A CA 2.098 54.107 52.037 -0.047 0.000 0.642 41 A CB -0.624 18.352 19.000 -0.041 0.000 0.816 41 A HN 1.859 nan 8.150 nan 0.000 0.453 42 S N -0.496 115.174 115.700 -0.051 0.000 2.389 42 S HA 0.486 4.956 4.470 -0.000 0.000 0.201 42 S C -2.960 171.609 174.600 -0.051 0.000 1.422 42 S CA -1.445 56.736 58.200 -0.030 0.000 1.216 42 S CB 1.170 64.359 63.200 -0.018 0.000 1.130 42 S HN 0.246 nan 8.310 nan 0.000 0.465 43 P HA 0.168 nan 4.420 nan 0.000 0.263 43 P C -0.330 176.994 177.300 0.039 0.000 1.195 43 P CA 0.260 63.240 63.100 -0.199 0.000 0.762 43 P CB 0.277 31.826 31.700 -0.251 0.000 0.799 44 R N 0.725 121.248 120.500 0.039 0.000 2.690 44 R HA 0.399 4.738 4.340 -0.000 0.000 0.269 44 R C -1.203 175.329 176.300 0.388 0.000 1.037 44 R CA -1.027 55.259 56.100 0.310 0.000 0.877 44 R CB 0.697 31.097 30.300 0.167 0.000 1.255 44 R HN 0.169 nan 8.270 nan 0.000 0.467 45 E N 2.190 122.707 120.200 0.528 0.000 2.217 45 E HA 0.071 4.421 4.350 -0.000 0.000 0.279 45 E C -0.964 175.909 176.600 0.456 0.000 1.068 45 E CA -0.031 56.669 56.400 0.501 0.000 0.882 45 E CB 0.666 30.703 29.700 0.561 0.000 1.039 45 E HN 0.483 nan 8.360 nan 0.000 0.418 46 E N 4.822 125.160 120.200 0.230 0.000 2.238 46 E HA 0.520 4.869 4.350 -0.000 0.000 0.267 46 E C -2.506 174.102 176.600 0.014 0.000 0.887 46 E CA -2.602 53.786 56.400 -0.020 0.000 0.769 46 E CB 1.754 31.382 29.700 -0.120 0.000 1.187 46 E HN 0.262 nan 8.360 nan 0.000 0.416 47 P HA 0.068 nan 4.420 nan 0.000 0.271 47 P C -0.304 176.919 177.300 -0.129 0.000 1.218 47 P CA -0.352 62.735 63.100 -0.023 0.000 0.780 47 P CB 0.838 32.475 31.700 -0.105 0.000 0.901 48 R N 0.461 120.860 120.500 -0.167 0.000 2.539 48 R HA 0.465 4.804 4.340 -0.000 0.000 0.342 48 R C -0.030 176.127 176.300 -0.237 0.000 0.941 48 R CA -0.229 55.750 56.100 -0.201 0.000 1.146 48 R CB 0.726 30.889 30.300 -0.229 0.000 1.541 48 R HN 0.567 nan 8.270 nan 0.000 0.525 49 A N 1.170 123.793 122.820 -0.328 0.000 2.455 49 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 49 A C -2.288 174.992 177.584 -0.507 0.000 1.040 49 A CA -1.263 50.473 52.037 -0.502 0.000 0.697 49 A CB 2.030 20.473 19.000 -0.927 0.000 1.265 49 A HN -0.198 nan 8.150 nan 0.000 0.407 50 P HA -0.166 nan 4.420 nan 0.000 0.215 50 P C 1.438 178.685 177.300 -0.089 0.000 1.157 50 P CA 1.793 64.805 63.100 -0.148 0.000 0.874 50 P CB -0.100 31.581 31.700 -0.032 0.000 0.790 51 W N -1.061 120.254 121.300 0.025 0.000 2.632 51 W HA -0.006 4.654 4.660 -0.000 0.000 0.248 51 W C 1.147 177.688 176.519 0.037 0.000 1.259 51 W CA 0.003 57.362 57.345 0.024 0.000 1.288 51 W CB -1.239 28.221 29.460 0.001 0.000 1.136 51 W HN -0.036 nan 8.180 nan 0.000 0.640 52 I N 1.427 121.899 120.570 -0.163 0.000 3.228 52 I HA -0.018 4.152 4.170 -0.000 0.000 0.279 52 I C 2.247 178.484 176.117 0.201 0.000 1.221 52 I CA 0.902 62.180 61.300 -0.037 0.000 1.458 52 I CB -0.265 37.622 38.000 -0.189 0.000 1.105 52 I HN -0.160 nan 8.210 nan 0.000 0.445 53 E N 0.380 120.674 120.200 0.156 0.000 2.160 53 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 53 E C 1.898 178.631 176.600 0.222 0.000 0.991 53 E CA 1.467 57.978 56.400 0.185 0.000 0.810 53 E CB -0.169 29.551 29.700 0.032 0.000 0.742 53 E HN 0.707 nan 8.360 nan 0.000 0.466 54 Q N 1.004 120.910 119.800 0.177 0.000 2.437 54 Q HA -0.070 4.270 4.340 -0.000 0.000 0.210 54 Q C 0.346 176.454 176.000 0.180 0.000 0.972 54 Q CA 0.512 56.410 55.803 0.159 0.000 0.903 54 Q CB 0.014 28.833 28.738 0.136 0.000 0.967 54 Q HN -0.035 nan 8.270 nan 0.000 0.486 55 E N 1.738 122.047 120.200 0.181 0.000 2.414 55 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 55 E C 0.154 176.921 176.600 0.279 0.000 1.000 55 E CA 0.631 57.064 56.400 0.055 0.000 0.914 55 E CB 0.650 30.030 29.700 -0.533 0.000 0.948 55 E HN 0.388 nan 8.360 nan 0.000 0.444 56 G N 4.102 113.042 108.800 0.234 0.000 2.683 56 G HA2 0.084 4.044 3.960 -0.000 0.000 0.260 56 G HA3 0.084 4.044 3.960 -0.000 0.000 0.260 56 G C -1.540 173.620 174.900 0.433 0.000 1.238 56 G CA -0.804 44.474 45.100 0.296 0.000 0.934 56 G HN 0.484 nan 8.290 nan 0.000 0.534 57 P HA -0.081 nan 4.420 nan 0.000 0.216 57 P C 1.705 179.197 177.300 0.319 0.000 1.153 57 P CA 1.718 65.036 63.100 0.365 0.000 0.848 57 P CB 0.079 31.910 31.700 0.220 0.000 0.787 58 E N -1.145 119.195 120.200 0.233 0.000 2.204 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 58 E C 1.964 178.652 176.600 0.147 0.000 0.990 58 E CA 0.854 57.357 56.400 0.172 0.000 0.821 58 E CB -1.162 28.626 29.700 0.146 0.000 0.750 58 E HN 0.254 nan 8.360 nan 0.000 0.477 59 Y N 0.225 120.532 120.300 0.012 0.000 2.163 59 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 59 Y C 1.526 177.244 175.900 -0.304 0.000 1.136 59 Y CA 1.911 59.895 58.100 -0.192 0.000 1.147 59 Y CB -0.379 37.877 38.460 -0.340 0.000 0.987 59 Y HN 0.056 nan 8.280 nan 0.000 0.509 60 W N 0.966 122.430 121.300 0.273 0.000 2.381 60 W HA -0.148 4.511 4.660 -0.000 0.000 0.301 60 W C 2.195 178.751 176.519 0.063 0.000 1.205 60 W CA 1.249 58.697 57.345 0.171 0.000 1.285 60 W CB -0.510 29.075 29.460 0.207 0.000 1.133 60 W HN 0.050 nan 8.180 nan 0.000 0.521 61 D N -0.222 120.321 120.400 0.238 0.000 2.097 61 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 61 D C 2.029 178.348 176.300 0.033 0.000 0.989 61 D CA 1.430 55.514 54.000 0.141 0.000 0.827 61 D CB -0.667 40.206 40.800 0.120 0.000 0.966 61 D HN 0.105 nan 8.370 nan 0.000 0.456 62 R N 0.639 121.113 120.500 -0.043 0.000 2.083 62 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 62 R C 1.799 177.975 176.300 -0.206 0.000 1.137 62 R CA 1.308 57.336 56.100 -0.121 0.000 0.951 62 R CB -0.022 30.195 30.300 -0.139 0.000 0.851 62 R HN 0.115 nan 8.270 nan 0.000 0.434 63 N N -0.434 118.094 118.700 -0.286 0.000 2.244 63 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 63 N C 1.500 177.006 175.510 -0.007 0.000 1.016 63 N CA 1.633 54.524 53.050 -0.266 0.000 0.866 63 N CB -0.145 38.144 38.487 -0.330 0.000 0.980 63 N HN 0.281 nan 8.380 nan 0.000 0.430 64 T N 1.431 116.053 114.554 0.113 0.000 2.777 64 T HA -0.082 4.267 4.350 -0.000 0.000 0.266 64 T C 1.820 176.539 174.700 0.033 0.000 1.040 64 T CA 0.990 63.221 62.100 0.218 0.000 1.141 64 T CB 0.003 69.031 68.868 0.267 0.000 0.868 64 T HN 0.119 nan 8.240 nan 0.000 0.444 65 Q N 0.651 120.424 119.800 -0.044 0.000 2.079 65 Q HA 0.108 4.448 4.340 -0.000 0.000 0.200 65 Q C 2.337 178.202 176.000 -0.226 0.000 0.974 65 Q CA 1.046 56.791 55.803 -0.097 0.000 0.840 65 Q CB -0.680 28.011 28.738 -0.078 0.000 0.898 65 Q HN 0.544 nan 8.270 nan 0.000 0.430 66 I N -0.307 120.050 120.570 -0.355 0.000 2.163 66 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 66 I C 1.643 177.352 176.117 -0.681 0.000 1.085 66 I CA 1.212 62.178 61.300 -0.558 0.000 1.347 66 I CB -0.283 37.256 38.000 -0.770 0.000 1.044 66 I HN 0.089 nan 8.210 nan 0.000 0.408 67 F N 0.852 120.558 119.950 -0.406 0.000 2.259 67 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 67 F C 2.417 177.712 175.800 -0.841 0.000 1.088 67 F CA 1.004 58.594 58.000 -0.683 0.000 1.358 67 F CB -0.564 37.791 39.000 -1.076 0.000 1.040 67 F HN -0.109 nan 8.300 nan 0.000 0.505 68 K N -0.478 119.660 120.400 -0.436 0.000 2.103 68 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 68 K C 1.952 178.442 176.600 -0.182 0.000 1.052 68 K CA 1.663 57.850 56.287 -0.166 0.000 0.945 68 K CB -0.518 31.988 32.500 0.010 0.000 0.722 68 K HN 0.170 nan 8.250 nan 0.000 0.443 69 T N 1.353 115.771 114.554 -0.225 0.000 2.942 69 T HA -0.026 4.323 4.350 -0.000 0.000 0.265 69 T C 1.468 176.006 174.700 -0.271 0.000 1.062 69 T CA 0.830 62.808 62.100 -0.204 0.000 1.139 69 T CB -0.094 68.662 68.868 -0.188 0.000 0.883 69 T HN 0.142 nan 8.240 nan 0.000 0.468 70 N N 0.892 119.365 118.700 -0.378 0.000 2.309 70 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 70 N C 1.979 177.043 175.510 -0.744 0.000 1.018 70 N CA 0.983 53.763 53.050 -0.450 0.000 0.876 70 N CB -0.548 37.716 38.487 -0.372 0.000 0.972 70 N HN 0.314 nan 8.380 nan 0.000 0.434 71 T N 1.132 115.187 114.554 -0.831 0.000 2.708 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 71 T C 1.745 176.267 174.700 -0.297 0.000 1.037 71 T CA 1.025 62.696 62.100 -0.714 0.000 1.146 71 T CB -0.084 68.668 68.868 -0.193 0.000 0.865 71 T HN 0.170 nan 8.240 nan 0.000 0.435 72 Q N 0.677 120.357 119.800 -0.200 0.000 2.084 72 Q HA -0.040 4.299 4.340 -0.000 0.000 0.202 72 Q C 2.640 178.579 176.000 -0.102 0.000 0.978 72 Q CA 1.402 57.141 55.803 -0.107 0.000 0.844 72 Q CB -1.114 27.574 28.738 -0.085 0.000 0.898 72 Q HN 0.482 nan 8.270 nan 0.000 0.426 73 T N 1.537 116.009 114.554 -0.137 0.000 2.708 73 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 73 T C 1.158 175.830 174.700 -0.046 0.000 1.037 73 T CA 1.546 63.595 62.100 -0.086 0.000 1.146 73 T CB -0.214 68.598 68.868 -0.094 0.000 0.865 73 T HN 0.198 nan 8.240 nan 0.000 0.435 74 D N 0.564 120.926 120.400 -0.064 0.000 2.219 74 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 74 D C 2.375 178.703 176.300 0.047 0.000 0.970 74 D CA 0.630 54.659 54.000 0.048 0.000 0.851 74 D CB -0.118 40.776 40.800 0.156 0.000 0.943 74 D HN 0.313 nan 8.370 nan 0.000 0.488 75 R N 0.432 120.937 120.500 0.008 0.000 2.092 75 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 75 R C 1.992 178.289 176.300 -0.006 0.000 1.119 75 R CA 0.799 56.913 56.100 0.024 0.000 0.970 75 R CB -0.110 30.200 30.300 0.017 0.000 0.864 75 R HN 0.297 nan 8.270 nan 0.000 0.440 76 E N 0.203 120.387 120.200 -0.028 0.000 2.152 76 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 76 E C 1.957 178.507 176.600 -0.084 0.000 0.983 76 E CA 0.909 57.279 56.400 -0.050 0.000 0.818 76 E CB 0.162 29.835 29.700 -0.045 0.000 0.758 76 E HN 0.172 nan 8.360 nan 0.000 0.467 77 S N 0.885 116.545 115.700 -0.068 0.000 2.355 77 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 77 S C 1.977 176.467 174.600 -0.183 0.000 1.031 77 S CA 0.688 58.816 58.200 -0.120 0.000 0.993 77 S CB -0.148 63.022 63.200 -0.050 0.000 0.859 77 S HN 0.191 nan 8.310 nan 0.000 0.453 78 L N 1.044 122.219 121.223 -0.080 0.000 2.079 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 78 L C 2.756 179.561 176.870 -0.108 0.000 1.081 78 L CA 1.202 56.013 54.840 -0.048 0.000 0.752 78 L CB -0.369 41.739 42.059 0.081 0.000 0.896 78 L HN 0.241 nan 8.230 nan 0.000 0.433 79 R N -0.414 120.020 120.500 -0.110 0.000 2.066 79 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 79 R C 2.088 178.240 176.300 -0.246 0.000 1.131 79 R CA 1.402 57.428 56.100 -0.124 0.000 0.955 79 R CB -0.369 29.876 30.300 -0.092 0.000 0.851 79 R HN 0.401 nan 8.270 nan 0.000 0.432 80 N N 0.663 119.149 118.700 -0.357 0.000 2.120 80 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 80 N C 1.671 176.550 175.510 -1.052 0.000 1.024 80 N CA 0.971 53.622 53.050 -0.664 0.000 0.852 80 N CB -0.270 37.840 38.487 -0.628 0.000 1.003 80 N HN 0.024 nan 8.380 nan 0.000 0.424 81 L N 1.318 122.066 121.223 -0.792 0.000 2.083 81 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 81 L C 2.343 178.990 176.870 -0.372 0.000 1.083 81 L CA 1.275 55.685 54.840 -0.716 0.000 0.752 81 L CB -0.825 40.667 42.059 -0.946 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.433 82 R N -0.762 119.581 120.500 -0.261 0.000 2.083 82 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 82 R C 2.203 178.460 176.300 -0.072 0.000 1.137 82 R CA 1.453 57.495 56.100 -0.098 0.000 0.951 82 R CB -0.599 29.668 30.300 -0.054 0.000 0.851 82 R HN 0.472 nan 8.270 nan 0.000 0.434 83 G N -0.314 108.382 108.800 -0.173 0.000 2.421 83 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 83 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 83 G C 0.961 175.838 174.900 -0.038 0.000 1.171 83 G CA 0.622 45.654 45.100 -0.114 0.000 0.775 83 G HN 0.301 nan 8.290 nan 0.000 0.543 84 Y N -0.232 119.955 120.300 -0.188 0.000 2.298 84 Y HA -0.066 4.484 4.550 -0.000 0.000 0.287 84 Y C 1.896 177.534 175.900 -0.436 0.000 1.164 84 Y CA 0.096 57.990 58.100 -0.344 0.000 1.229 84 Y CB -0.723 37.436 38.460 -0.501 0.000 0.977 84 Y HN 0.339 nan 8.280 nan 0.000 0.538 85 Y N -0.271 120.086 120.300 0.095 0.000 2.507 85 Y HA 0.181 4.731 4.550 -0.000 0.000 0.254 85 Y C 0.427 176.357 175.900 0.050 0.000 1.171 85 Y CA -0.706 57.441 58.100 0.079 0.000 1.238 85 Y CB -0.380 38.144 38.460 0.106 0.000 1.148 85 Y HN 0.082 nan 8.280 nan 0.000 0.525 86 N N 0.898 119.672 118.700 0.124 0.000 2.735 86 N HA -0.233 4.506 4.740 -0.000 0.000 0.248 86 N C -0.544 175.025 175.510 0.099 0.000 1.083 86 N CA 0.756 53.858 53.050 0.087 0.000 0.703 86 N CB -1.322 37.212 38.487 0.078 0.000 1.005 86 N HN 0.542 nan 8.380 nan 0.000 0.550 87 Q N 0.294 120.157 119.800 0.106 0.000 2.260 87 Q HA 0.396 4.736 4.340 -0.000 0.000 0.242 87 Q C 0.759 176.819 176.000 0.099 0.000 0.932 87 Q CA -0.400 55.469 55.803 0.109 0.000 0.891 87 Q CB 0.954 29.739 28.738 0.079 0.000 1.222 87 Q HN 0.401 nan 8.270 nan 0.000 0.453 88 S N 0.327 116.097 115.700 0.117 0.000 2.614 88 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 88 S C 0.540 175.205 174.600 0.109 0.000 1.303 88 S CA -0.521 57.734 58.200 0.091 0.000 1.000 88 S CB 1.015 64.260 63.200 0.075 0.000 0.935 88 S HN 0.700 nan 8.310 nan 0.000 0.551 89 E N 0.616 120.860 120.200 0.075 0.000 2.511 89 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 89 E C 1.757 178.396 176.600 0.066 0.000 1.066 89 E CA 0.502 56.945 56.400 0.071 0.000 0.871 89 E CB -0.169 29.557 29.700 0.044 0.000 0.863 89 E HN 0.799 nan 8.360 nan 0.000 0.520 90 A N 0.863 123.718 122.820 0.058 0.000 2.081 90 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 90 A C 1.354 178.946 177.584 0.013 0.000 1.158 90 A CA 0.618 52.674 52.037 0.033 0.000 0.724 90 A CB 0.033 19.048 19.000 0.024 0.000 0.826 90 A HN 0.200 nan 8.150 nan 0.000 0.463 91 G N -0.613 108.202 108.800 0.024 0.000 2.507 91 G HA2 0.420 4.379 3.960 -0.000 0.000 0.271 91 G HA3 0.420 4.379 3.960 -0.000 0.000 0.271 91 G C -0.134 174.645 174.900 -0.202 0.000 1.189 91 G CA 0.314 45.357 45.100 -0.096 0.000 0.859 91 G HN 0.252 nan 8.290 nan 0.000 0.542 92 S N -0.133 115.357 115.700 -0.349 0.000 2.508 92 S HA 0.569 5.039 4.470 -0.000 0.000 0.284 92 S C -0.576 173.678 174.600 -0.578 0.000 1.192 92 S CA -0.770 57.259 58.200 -0.287 0.000 1.070 92 S CB 0.327 63.434 63.200 -0.154 0.000 1.004 92 S HN 0.584 nan 8.310 nan 0.000 0.493 93 H N 1.669 120.736 119.070 -0.004 0.000 2.928 93 H HA 0.459 5.014 4.556 -0.000 0.000 0.371 93 H C -0.817 174.504 175.328 -0.013 0.000 1.186 93 H CA -0.606 55.406 56.048 -0.061 0.000 1.134 93 H CB 1.905 31.663 29.762 -0.007 0.000 1.824 93 H HN 0.530 nan 8.280 nan 0.000 0.554 94 T N 2.410 116.989 114.554 0.041 0.000 2.812 94 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 94 T C -0.518 174.286 174.700 0.174 0.000 0.990 94 T CA -0.655 61.497 62.100 0.086 0.000 0.960 94 T CB 1.341 70.224 68.868 0.025 0.000 0.948 94 T HN 0.193 nan 8.240 nan 0.000 0.438 95 L N 3.756 125.135 121.223 0.259 0.000 2.319 95 L HA 0.540 4.879 4.340 -0.000 0.000 0.281 95 L C -0.593 176.444 176.870 0.277 0.000 1.005 95 L CA -0.144 54.890 54.840 0.323 0.000 0.828 95 L CB 1.314 43.559 42.059 0.311 0.000 1.227 95 L HN 0.612 nan 8.230 nan 0.000 0.415 96 Q N 2.784 122.741 119.800 0.262 0.000 2.306 96 Q HA 0.763 5.103 4.340 -0.000 0.000 0.265 96 Q C -1.025 175.073 176.000 0.164 0.000 1.022 96 Q CA -0.760 55.163 55.803 0.201 0.000 0.853 96 Q CB 2.173 31.006 28.738 0.159 0.000 1.327 96 Q HN 0.750 nan 8.270 nan 0.000 0.449 97 S N 1.713 117.447 115.700 0.056 0.000 2.548 97 S HA 0.677 5.146 4.470 -0.000 0.000 0.286 97 S C -0.866 173.676 174.600 -0.097 0.000 1.098 97 S CA -0.781 57.312 58.200 -0.179 0.000 0.930 97 S CB 1.363 64.462 63.200 -0.168 0.000 1.070 97 S HN 0.503 nan 8.310 nan 0.000 0.480 98 M N 2.959 122.476 119.600 -0.138 0.000 2.213 98 M HA 0.475 4.955 4.480 -0.000 0.000 0.286 98 M C -1.949 174.327 176.300 -0.039 0.000 1.008 98 M CA -0.535 54.622 55.300 -0.239 0.000 0.937 98 M CB 1.929 34.391 32.600 -0.229 0.000 1.600 98 M HN 0.898 nan 8.290 nan 0.000 0.450 99 Y N 0.752 121.010 120.300 -0.069 0.000 2.544 99 Y HA 0.987 5.537 4.550 -0.000 0.000 0.342 99 Y C -0.473 175.551 175.900 0.208 0.000 1.062 99 Y CA -0.851 57.307 58.100 0.096 0.000 1.023 99 Y CB 1.566 40.079 38.460 0.089 0.000 1.308 99 Y HN 0.829 nan 8.280 nan 0.000 0.457 100 G N -0.209 108.891 108.800 0.499 0.000 2.327 100 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 100 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 100 G C -1.600 173.531 174.900 0.385 0.000 1.290 100 G CA -0.428 44.941 45.100 0.449 0.000 0.857 100 G HN 1.651 nan 8.290 nan 0.000 0.520 101 c N -0.941 117.842 118.600 0.305 0.000 2.994 101 c HA 0.901 5.471 4.570 -0.000 0.000 0.305 101 c C -1.414 172.805 174.090 0.216 0.000 1.251 101 c CA -1.242 55.233 56.329 0.243 0.000 1.478 101 c CB 1.775 44.371 42.510 0.143 0.000 1.922 101 c HN 0.739 nan 8.230 nan 0.000 0.472 102 D N 1.391 121.904 120.400 0.189 0.000 2.362 102 D HA 0.637 5.276 4.640 -0.000 0.000 0.247 102 D C -0.178 176.184 176.300 0.102 0.000 1.050 102 D CA -0.041 54.050 54.000 0.152 0.000 0.839 102 D CB 2.122 43.018 40.800 0.160 0.000 1.283 102 D HN 0.933 nan 8.370 nan 0.000 0.477 103 V N -1.267 118.706 119.914 0.098 0.000 2.914 103 V HA 0.950 5.069 4.120 -0.000 0.000 0.314 103 V C 0.524 176.652 176.094 0.056 0.000 1.084 103 V CA -0.835 61.507 62.300 0.071 0.000 0.963 103 V CB 1.631 33.497 31.823 0.072 0.000 1.025 103 V HN 0.487 nan 8.190 nan 0.000 0.432 104 G N 1.450 110.269 108.800 0.033 0.000 2.588 104 G HA2 0.527 4.486 3.960 -0.000 0.000 0.281 104 G HA3 0.527 4.486 3.960 -0.000 0.000 0.281 104 G C -1.770 173.145 174.900 0.026 0.000 1.236 104 G CA -1.219 43.889 45.100 0.014 0.000 0.969 104 G HN 0.654 nan 8.290 nan 0.000 0.504 105 P HA -0.080 nan 4.420 nan 0.000 0.218 105 P C 1.105 178.426 177.300 0.035 0.000 1.146 105 P CA 1.448 64.563 63.100 0.024 0.000 0.813 105 P CB 0.203 31.903 31.700 0.000 0.000 0.778 106 D N -2.274 118.137 120.400 0.018 0.000 2.328 106 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 106 D C 1.312 177.615 176.300 0.006 0.000 1.072 106 D CA 0.545 54.550 54.000 0.009 0.000 0.850 106 D CB -0.760 40.040 40.800 -0.001 0.000 0.922 106 D HN 0.192 nan 8.370 nan 0.000 0.516 107 G N 0.928 109.741 108.800 0.021 0.000 2.162 107 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 107 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 107 G C 0.257 175.157 174.900 0.001 0.000 0.976 107 G CA -0.121 44.986 45.100 0.012 0.000 0.655 107 G HN 0.409 nan 8.290 nan 0.000 0.533 108 R N -0.511 119.990 120.500 0.002 0.000 2.410 108 R HA 0.481 4.821 4.340 -0.000 0.000 0.288 108 R C 0.483 176.785 176.300 0.003 0.000 1.051 108 R CA -0.897 55.200 56.100 -0.005 0.000 1.021 108 R CB 1.044 31.339 30.300 -0.008 0.000 1.032 108 R HN 0.255 nan 8.270 nan 0.000 0.481 109 L N 3.819 125.040 121.223 -0.003 0.000 2.584 109 L HA -0.054 4.286 4.340 -0.000 0.000 0.272 109 L C 0.593 177.466 176.870 0.004 0.000 1.195 109 L CA 0.836 55.678 54.840 0.004 0.000 0.920 109 L CB 0.286 42.340 42.059 -0.008 0.000 1.173 109 L HN 0.678 nan 8.230 nan 0.000 0.489 110 L N 4.687 125.921 121.223 0.017 0.000 2.286 110 L HA 0.261 4.601 4.340 -0.000 0.000 0.203 110 L C 0.714 177.584 176.870 0.000 0.000 1.068 110 L CA 0.271 55.118 54.840 0.013 0.000 0.811 110 L CB -0.116 41.959 42.059 0.027 0.000 0.989 110 L HN 0.828 nan 8.230 nan 0.000 0.467 111 R N -0.877 119.626 120.500 0.006 0.000 2.739 111 R HA 0.464 4.804 4.340 -0.000 0.000 0.266 111 R C -1.198 175.067 176.300 -0.058 0.000 1.044 111 R CA -0.404 55.663 56.100 -0.055 0.000 0.885 111 R CB 0.534 30.774 30.300 -0.101 0.000 1.260 111 R HN -0.090 nan 8.270 nan 0.000 0.477 112 G N 1.242 109.961 108.800 -0.135 0.000 2.441 112 G HA2 0.649 4.609 3.960 -0.000 0.000 0.334 112 G HA3 0.649 4.609 3.960 -0.000 0.000 0.334 112 G C -1.196 173.558 174.900 -0.243 0.000 1.161 112 G CA -0.514 44.551 45.100 -0.057 0.000 0.935 112 G HN 0.565 nan 8.290 nan 0.000 0.488 113 H N 0.045 119.191 119.070 0.126 0.000 2.894 113 H HA 0.410 4.966 4.556 -0.000 0.000 0.367 113 H C -1.240 174.202 175.328 0.190 0.000 1.144 113 H CA -0.703 55.424 56.048 0.131 0.000 1.180 113 H CB 2.709 32.536 29.762 0.108 0.000 1.758 113 H HN 0.522 nan 8.280 nan 0.000 0.541 114 N N 2.357 121.245 118.700 0.314 0.000 2.875 114 N HA 0.045 4.785 4.740 -0.000 0.000 0.253 114 N C -1.566 174.181 175.510 0.395 0.000 1.296 114 N CA -0.367 52.880 53.050 0.329 0.000 0.816 114 N CB 1.188 39.859 38.487 0.307 0.000 1.504 114 N HN 0.742 nan 8.380 nan 0.000 0.582 115 Q N 1.213 121.181 119.800 0.280 0.000 2.495 115 Q HA 0.589 4.929 4.340 -0.000 0.000 0.287 115 Q C -1.471 174.639 176.000 0.183 0.000 1.078 115 Q CA -0.784 55.240 55.803 0.368 0.000 0.793 115 Q CB 2.073 30.999 28.738 0.313 0.000 1.459 115 Q HN 0.314 nan 8.270 nan 0.000 0.422 116 Y N -0.696 119.816 120.300 0.353 0.000 2.576 116 Y HA 0.822 5.372 4.550 -0.000 0.000 0.346 116 Y C -0.813 175.279 175.900 0.318 0.000 1.018 116 Y CA -0.724 57.575 58.100 0.331 0.000 1.050 116 Y CB 2.909 41.592 38.460 0.371 0.000 1.280 116 Y HN 0.906 nan 8.280 nan 0.000 0.474 117 A N 1.437 124.517 122.820 0.433 0.000 2.455 117 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 117 A C -2.514 175.274 177.584 0.339 0.000 1.040 117 A CA -0.638 51.610 52.037 0.351 0.000 0.697 117 A CB 0.983 20.126 19.000 0.238 0.000 1.265 117 A HN 0.623 nan 8.150 nan 0.000 0.407 118 Y N 1.834 122.224 120.300 0.149 0.000 2.328 118 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 118 Y C -0.088 175.833 175.900 0.035 0.000 0.960 118 Y CA -0.758 57.369 58.100 0.045 0.000 1.134 118 Y CB 0.972 39.400 38.460 -0.054 0.000 1.166 118 Y HN 0.888 nan 8.280 nan 0.000 0.464 119 D N 4.457 124.645 120.400 -0.354 0.000 2.772 119 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 119 D C 1.164 177.398 176.300 -0.110 0.000 1.143 119 D CA 1.907 55.725 54.000 -0.303 0.000 0.700 119 D CB -1.210 39.312 40.800 -0.463 0.000 1.076 119 D HN 1.231 nan 8.370 nan 0.000 0.430 120 G N -0.917 107.872 108.800 -0.018 0.000 2.176 120 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 120 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 120 G C 0.258 175.192 174.900 0.057 0.000 0.979 120 G CA 0.652 45.766 45.100 0.024 0.000 0.641 120 G HN 0.480 nan 8.290 nan 0.000 0.530 121 K N 1.050 121.499 120.400 0.082 0.000 2.221 121 K HA 0.378 4.698 4.320 -0.000 0.000 0.258 121 K C -0.557 176.164 176.600 0.201 0.000 0.944 121 K CA -0.934 55.424 56.287 0.119 0.000 0.823 121 K CB 1.368 33.929 32.500 0.102 0.000 1.113 121 K HN 0.141 nan 8.250 nan 0.000 0.431 122 D N 1.828 122.343 120.400 0.190 0.000 2.488 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.238 122 D C -0.022 176.461 176.300 0.304 0.000 1.138 122 D CA 0.949 55.093 54.000 0.240 0.000 0.873 122 D CB 0.652 41.562 40.800 0.184 0.000 1.183 122 D HN 0.554 nan 8.370 nan 0.000 0.458 123 Y N 3.045 123.476 120.300 0.219 0.000 2.569 123 Y HA 0.351 4.901 4.550 -0.000 0.000 0.278 123 Y C 0.213 176.205 175.900 0.152 0.000 1.130 123 Y CA 0.132 58.352 58.100 0.200 0.000 1.280 123 Y CB 0.807 39.407 38.460 0.233 0.000 1.379 123 Y HN 0.396 nan 8.280 nan 0.000 0.508 124 I N 0.541 121.297 120.570 0.311 0.000 2.918 124 I HA 0.652 4.822 4.170 -0.000 0.000 0.301 124 I C -1.892 174.508 176.117 0.472 0.000 1.312 124 I CA -1.062 60.368 61.300 0.217 0.000 1.007 124 I CB 2.145 40.141 38.000 -0.006 0.000 1.281 124 I HN 0.143 nan 8.210 nan 0.000 0.440 125 A N 5.664 128.778 122.820 0.491 0.000 2.520 125 A HA 0.645 4.964 4.320 -0.000 0.000 0.298 125 A C -1.806 176.110 177.584 0.553 0.000 1.051 125 A CA -0.513 51.838 52.037 0.522 0.000 0.690 125 A CB 1.703 20.899 19.000 0.327 0.000 1.281 125 A HN 0.617 nan 8.150 nan 0.000 0.402 126 L N 2.099 123.571 121.223 0.415 0.000 2.360 126 L HA 0.320 4.659 4.340 -0.000 0.000 0.276 126 L C 0.069 176.898 176.870 -0.069 0.000 1.121 126 L CA -0.090 54.678 54.840 -0.121 0.000 0.845 126 L CB -0.013 41.889 42.059 -0.261 0.000 1.143 126 L HN 0.700 nan 8.230 nan 0.000 0.452 127 N N 3.109 121.720 118.700 -0.148 0.000 2.326 127 N HA -0.037 4.703 4.740 -0.000 0.000 0.239 127 N C 0.777 176.220 175.510 -0.112 0.000 1.301 127 N CA -0.006 52.995 53.050 -0.082 0.000 0.909 127 N CB 0.343 38.784 38.487 -0.076 0.000 1.156 127 N HN 0.727 nan 8.380 nan 0.000 0.462 128 E N 0.130 120.279 120.200 -0.085 0.000 2.209 128 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 128 E C 0.263 176.803 176.600 -0.101 0.000 0.993 128 E CA 1.134 57.471 56.400 -0.104 0.000 0.819 128 E CB 0.064 29.716 29.700 -0.080 0.000 0.745 128 E HN 0.560 nan 8.360 nan 0.000 0.477 129 D N 0.222 120.564 120.400 -0.096 0.000 2.350 129 D HA -0.191 4.449 4.640 -0.000 0.000 0.216 129 D C 1.079 177.310 176.300 -0.115 0.000 0.968 129 D CA 0.466 54.411 54.000 -0.092 0.000 0.894 129 D CB -0.411 40.340 40.800 -0.081 0.000 0.909 129 D HN 0.368 nan 8.370 nan 0.000 0.520 130 L N -1.449 119.681 121.223 -0.155 0.000 4.001 130 L HA -0.291 4.048 4.340 -0.000 0.000 0.413 130 L C 1.180 177.924 176.870 -0.210 0.000 1.185 130 L CA 0.473 55.205 54.840 -0.181 0.000 0.963 130 L CB -1.332 40.660 42.059 -0.112 0.000 1.976 130 L HN 0.233 nan 8.230 nan 0.000 0.939 131 R N -1.261 119.095 120.500 -0.241 0.000 2.573 131 R HA 0.199 4.538 4.340 -0.000 0.000 0.224 131 R C 0.781 176.911 176.300 -0.282 0.000 0.904 131 R CA 0.881 56.855 56.100 -0.210 0.000 0.995 131 R CB 1.090 31.322 30.300 -0.113 0.000 1.430 131 R HN 0.458 nan 8.270 nan 0.000 0.631 132 S N -0.769 114.726 115.700 -0.342 0.000 2.671 132 S HA 0.623 5.093 4.470 -0.000 0.000 0.299 132 S C -1.154 173.178 174.600 -0.446 0.000 1.116 132 S CA -0.855 57.166 58.200 -0.298 0.000 0.912 132 S CB 1.522 64.672 63.200 -0.084 0.000 1.130 132 S HN 0.179 nan 8.310 nan 0.000 0.501 133 W N -0.127 121.220 121.300 0.077 0.000 2.781 133 W HA 0.625 5.285 4.660 -0.001 0.000 0.345 133 W C -0.600 175.950 176.519 0.052 0.000 1.085 133 W CA -0.610 56.792 57.345 0.095 0.000 1.198 133 W CB 2.022 31.557 29.460 0.125 0.000 1.423 133 W HN 0.561 nan 8.180 nan 0.000 0.532 134 T N 2.213 116.956 114.554 0.315 0.000 2.791 134 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 134 T C -0.467 174.312 174.700 0.132 0.000 0.999 134 T CA -0.461 61.742 62.100 0.172 0.000 0.952 134 T CB 0.835 69.781 68.868 0.130 0.000 0.938 134 T HN 0.493 nan 8.240 nan 0.000 0.444 135 A N 2.031 124.870 122.820 0.030 0.000 2.305 135 A HA 0.776 5.096 4.320 -0.000 0.000 0.322 135 A C 1.257 178.789 177.584 -0.087 0.000 1.187 135 A CA -0.599 51.374 52.037 -0.106 0.000 0.825 135 A CB 0.677 19.557 19.000 -0.201 0.000 1.164 135 A HN 0.945 nan 8.150 nan 0.000 0.498 136 A N 1.846 124.599 122.820 -0.112 0.000 2.067 136 A HA 0.349 4.669 4.320 -0.000 0.000 0.217 136 A C 0.585 178.150 177.584 -0.031 0.000 1.156 136 A CA 1.681 53.700 52.037 -0.031 0.000 0.683 136 A CB -0.394 18.627 19.000 0.034 0.000 0.808 136 A HN 0.981 nan 8.150 nan 0.000 0.455 137 D N -5.008 115.333 120.400 -0.098 0.000 2.851 137 D HA 0.190 4.830 4.640 -0.000 0.000 0.339 137 D C 0.589 176.800 176.300 -0.148 0.000 1.347 137 D CA 0.289 54.252 54.000 -0.062 0.000 0.888 137 D CB -0.283 40.548 40.800 0.051 0.000 1.431 137 D HN -0.047 nan 8.370 nan 0.000 0.509 138 T N -3.076 111.401 114.554 -0.127 0.000 2.962 138 T HA 0.074 4.424 4.350 -0.000 0.000 0.270 138 T C 1.783 176.294 174.700 -0.314 0.000 1.088 138 T CA 1.278 63.265 62.100 -0.189 0.000 1.127 138 T CB -0.530 68.257 68.868 -0.136 0.000 0.883 138 T HN 0.577 nan 8.240 nan 0.000 0.493 139 A N 1.875 124.479 122.820 -0.360 0.000 1.872 139 A HA 0.496 4.816 4.320 -0.000 0.000 0.214 139 A C 2.802 180.040 177.584 -0.577 0.000 1.187 139 A CA 1.353 53.063 52.037 -0.544 0.000 0.614 139 A CB -1.343 17.220 19.000 -0.728 0.000 0.826 139 A HN 0.675 nan 8.150 nan 0.000 0.442 140 A N -0.584 121.858 122.820 -0.631 0.000 2.019 140 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 140 A C 2.032 179.241 177.584 -0.625 0.000 1.164 140 A CA 1.605 53.045 52.037 -0.995 0.000 0.644 140 A CB -0.543 17.751 19.000 -1.177 0.000 0.805 140 A HN 0.671 nan 8.150 nan 0.000 0.449 141 Q N -0.631 118.894 119.800 -0.457 0.000 2.224 141 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 141 Q C 1.787 177.548 176.000 -0.398 0.000 0.970 141 Q CA 0.997 56.591 55.803 -0.349 0.000 0.865 141 Q CB -0.205 28.384 28.738 -0.247 0.000 0.922 141 Q HN 0.613 nan 8.270 nan 0.000 0.445 142 I N 0.311 120.566 120.570 -0.525 0.000 2.202 142 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 142 I C 2.129 177.919 176.117 -0.545 0.000 1.091 142 I CA 1.468 62.428 61.300 -0.565 0.000 1.368 142 I CB -1.484 35.964 38.000 -0.919 0.000 1.058 142 I HN 0.176 nan 8.210 nan 0.000 0.410 143 T N 0.589 114.759 114.554 -0.639 0.000 2.684 143 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 143 T C 1.876 176.029 174.700 -0.912 0.000 1.036 143 T CA 1.757 63.374 62.100 -0.804 0.000 1.148 143 T CB -0.295 68.060 68.868 -0.856 0.000 0.863 143 T HN 0.381 nan 8.240 nan 0.000 0.436 144 Q N 0.728 120.113 119.800 -0.691 0.000 2.061 144 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 144 Q C 2.466 178.296 176.000 -0.283 0.000 0.984 144 Q CA 1.486 56.986 55.803 -0.505 0.000 0.846 144 Q CB -0.052 28.521 28.738 -0.276 0.000 0.902 144 Q HN 0.475 nan 8.270 nan 0.000 0.421 145 R N 0.084 120.439 120.500 -0.242 0.000 2.091 145 R HA -0.128 4.211 4.340 -0.000 0.000 0.238 145 R C 2.398 178.641 176.300 -0.096 0.000 1.136 145 R CA 1.728 57.747 56.100 -0.134 0.000 0.959 145 R CB -0.129 30.087 30.300 -0.141 0.000 0.856 145 R HN 0.217 nan 8.270 nan 0.000 0.437 146 K N -0.537 119.768 120.400 -0.158 0.000 2.057 146 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 146 K C 1.878 178.549 176.600 0.119 0.000 1.050 146 K CA 1.172 57.427 56.287 -0.052 0.000 0.935 146 K CB -0.070 32.368 32.500 -0.104 0.000 0.715 146 K HN 0.195 nan 8.250 nan 0.000 0.439 147 W N 1.944 123.115 121.300 -0.214 0.000 2.381 147 W HA -0.071 4.589 4.660 -0.000 0.000 0.301 147 W C 1.840 178.355 176.519 -0.006 0.000 1.205 147 W CA 0.626 57.850 57.345 -0.202 0.000 1.285 147 W CB -0.770 28.333 29.460 -0.595 0.000 1.133 147 W HN 0.196 nan 8.180 nan 0.000 0.521 148 E N -0.090 120.248 120.200 0.230 0.000 2.077 148 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 148 E C 2.336 179.021 176.600 0.142 0.000 0.989 148 E CA 1.604 58.139 56.400 0.226 0.000 0.800 148 E CB -0.462 29.340 29.700 0.170 0.000 0.746 148 E HN 0.115 nan 8.360 nan 0.000 0.452 149 A N 1.216 124.093 122.820 0.096 0.000 1.902 149 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 149 A C 2.249 179.873 177.584 0.067 0.000 1.181 149 A CA 1.692 53.767 52.037 0.064 0.000 0.623 149 A CB -0.429 18.593 19.000 0.037 0.000 0.818 149 A HN 0.279 nan 8.150 nan 0.000 0.443 150 A N -1.754 121.118 122.820 0.087 0.000 2.251 150 A HA 0.341 4.660 4.320 -0.000 0.000 0.209 150 A C 0.987 178.607 177.584 0.060 0.000 1.187 150 A CA 0.289 52.364 52.037 0.064 0.000 0.823 150 A CB -0.320 18.717 19.000 0.063 0.000 0.846 150 A HN 0.463 nan 8.150 nan 0.000 0.486 151 R N -1.431 119.126 120.500 0.096 0.000 3.264 151 R HA -0.153 4.187 4.340 -0.000 0.000 0.251 151 R C 0.568 176.914 176.300 0.078 0.000 0.971 151 R CA 0.420 56.579 56.100 0.097 0.000 0.658 151 R CB -2.259 28.075 30.300 0.056 0.000 1.095 151 R HN 0.325 nan 8.270 nan 0.000 0.443 152 V N -0.283 119.694 119.914 0.104 0.000 2.379 152 V HA -0.245 3.874 4.120 -0.000 0.000 0.245 152 V C 2.584 178.740 176.094 0.103 0.000 1.044 152 V CA 2.222 64.519 62.300 -0.005 0.000 1.036 152 V CB -0.337 31.301 31.823 -0.308 0.000 0.664 152 V HN 0.716 nan 8.190 nan 0.000 0.453 153 A N -0.065 122.934 122.820 0.298 0.000 1.948 153 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 153 A C 2.087 179.666 177.584 -0.008 0.000 1.177 153 A CA 2.246 54.334 52.037 0.085 0.000 0.636 153 A CB -0.518 18.424 19.000 -0.097 0.000 0.815 153 A HN 0.572 nan 8.150 nan 0.000 0.449 154 E N -0.436 119.774 120.200 0.017 0.000 2.110 154 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 154 E C 2.351 178.948 176.600 -0.004 0.000 0.988 154 E CA 1.373 57.772 56.400 -0.002 0.000 0.804 154 E CB -0.091 29.613 29.700 0.007 0.000 0.745 154 E HN 0.581 nan 8.360 nan 0.000 0.458 155 Q N 0.421 120.215 119.800 -0.010 0.000 2.049 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 155 Q C 1.670 177.668 176.000 -0.004 0.000 0.971 155 Q CA 1.139 56.929 55.803 -0.022 0.000 0.833 155 Q CB -0.275 28.424 28.738 -0.065 0.000 0.896 155 Q HN 0.328 nan 8.270 nan 0.000 0.434 156 D N 0.496 120.886 120.400 -0.017 0.000 2.117 156 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 156 D C 1.929 178.271 176.300 0.070 0.000 0.987 156 D CA 0.937 54.946 54.000 0.016 0.000 0.829 156 D CB -0.190 40.613 40.800 0.005 0.000 0.961 156 D HN 0.195 nan 8.370 nan 0.000 0.460 157 R N 0.778 121.285 120.500 0.012 0.000 2.083 157 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 157 R C 2.135 178.450 176.300 0.025 0.000 1.137 157 R CA 1.590 57.691 56.100 0.002 0.000 0.951 157 R CB -0.207 30.072 30.300 -0.035 0.000 0.851 157 R HN 0.098 nan 8.270 nan 0.000 0.434 158 A N 0.037 122.875 122.820 0.031 0.000 1.940 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 158 A C 2.006 179.628 177.584 0.063 0.000 1.176 158 A CA 1.457 53.513 52.037 0.033 0.000 0.631 158 A CB -0.815 18.203 19.000 0.030 0.000 0.814 158 A HN 0.674 nan 8.150 nan 0.000 0.446 159 Y N 0.385 120.677 120.300 -0.013 0.000 2.153 159 Y HA -0.077 4.472 4.550 -0.001 0.000 0.289 159 Y C 1.892 177.823 175.900 0.051 0.000 1.127 159 Y CA 1.801 59.908 58.100 0.011 0.000 1.131 159 Y CB -0.340 38.101 38.460 -0.031 0.000 0.995 159 Y HN 0.183 nan 8.280 nan 0.000 0.505 160 L N 0.222 121.476 121.223 0.051 0.000 2.131 160 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 160 L C 2.144 178.971 176.870 -0.073 0.000 1.092 160 L CA 1.761 56.590 54.840 -0.018 0.000 0.759 160 L CB -0.441 41.686 42.059 0.114 0.000 0.903 160 L HN 0.319 nan 8.230 nan 0.000 0.435 161 E N -0.682 119.486 120.200 -0.054 0.000 2.276 161 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 161 E C 1.842 178.401 176.600 -0.068 0.000 0.983 161 E CA 0.589 56.959 56.400 -0.051 0.000 0.861 161 E CB 0.201 29.881 29.700 -0.034 0.000 0.817 161 E HN 0.524 nan 8.360 nan 0.000 0.485 162 G N 0.727 109.477 108.800 -0.083 0.000 2.534 162 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.224 162 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.224 162 G C 1.429 176.263 174.900 -0.110 0.000 1.822 162 G CA 0.484 45.536 45.100 -0.079 0.000 0.805 162 G HN 0.033 nan 8.290 nan 0.000 0.649 163 T N 0.553 115.051 114.554 -0.094 0.000 2.653 163 T HA -0.285 4.064 4.350 -0.000 0.000 0.268 163 T C 2.289 176.948 174.700 -0.069 0.000 1.035 163 T CA 1.658 63.749 62.100 -0.015 0.000 1.154 163 T CB -0.766 68.165 68.868 0.105 0.000 0.862 163 T HN 0.354 nan 8.240 nan 0.000 0.441 164 c N 1.043 119.377 118.600 -0.442 0.000 2.432 164 c HA -0.051 4.519 4.570 -0.000 0.000 0.277 164 c C 2.822 176.887 174.090 -0.042 0.000 1.249 164 c CA 0.712 56.869 56.329 -0.287 0.000 1.725 164 c CB -1.236 41.015 42.510 -0.432 0.000 2.028 164 c HN 0.427 nan 8.230 nan 0.000 0.477 165 V N 0.688 120.552 119.914 -0.082 0.000 2.358 165 V HA -0.183 3.936 4.120 -0.000 0.000 0.246 165 V C 2.358 178.393 176.094 -0.098 0.000 1.047 165 V CA 2.339 64.606 62.300 -0.055 0.000 1.035 165 V CB -0.837 30.952 31.823 -0.056 0.000 0.658 165 V HN 0.599 nan 8.190 nan 0.000 0.452 166 E N -1.030 119.080 120.200 -0.151 0.000 2.077 166 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 166 E C 2.044 178.398 176.600 -0.411 0.000 0.989 166 E CA 1.765 58.000 56.400 -0.275 0.000 0.800 166 E CB -0.213 29.291 29.700 -0.326 0.000 0.746 166 E HN 0.712 nan 8.360 nan 0.000 0.452 167 W N 0.536 121.689 121.300 -0.245 0.000 2.409 167 W HA -0.077 4.583 4.660 -0.001 0.000 0.299 167 W C 2.157 178.217 176.519 -0.765 0.000 1.203 167 W CA 0.027 57.065 57.345 -0.511 0.000 1.298 167 W CB -0.308 28.935 29.460 -0.362 0.000 1.127 167 W HN 0.118 nan 8.180 nan 0.000 0.528 168 L N 1.166 122.299 121.223 -0.150 0.000 2.012 168 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 168 L C 2.281 179.068 176.870 -0.139 0.000 1.073 168 L CA 1.913 56.717 54.840 -0.060 0.000 0.748 168 L CB -0.861 41.240 42.059 0.071 0.000 0.891 168 L HN -0.065 nan 8.230 nan 0.000 0.431 169 R N -0.909 119.498 120.500 -0.155 0.000 2.096 169 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 169 R C 2.479 178.668 176.300 -0.186 0.000 1.127 169 R CA 1.504 57.512 56.100 -0.153 0.000 0.968 169 R CB -0.385 29.830 30.300 -0.141 0.000 0.861 169 R HN 0.409 nan 8.270 nan 0.000 0.440 170 R N -0.062 120.283 120.500 -0.257 0.000 2.073 170 R HA -0.135 4.204 4.340 -0.000 0.000 0.229 170 R C 1.859 178.112 176.300 -0.078 0.000 1.120 170 R CA 1.365 57.337 56.100 -0.214 0.000 0.967 170 R CB -0.127 29.973 30.300 -0.332 0.000 0.862 170 R HN 0.182 nan 8.270 nan 0.000 0.436 171 Y N 1.075 121.337 120.300 -0.063 0.000 2.181 171 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 171 Y C 2.227 177.807 175.900 -0.533 0.000 1.146 171 Y CA 0.815 58.774 58.100 -0.235 0.000 1.164 171 Y CB -0.774 37.522 38.460 -0.273 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.405 120.658 121.223 -0.267 0.000 2.083 172 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 172 L C 2.456 179.153 176.870 -0.288 0.000 1.083 172 L CA 1.742 56.361 54.840 -0.368 0.000 0.752 172 L CB -0.382 41.474 42.059 -0.339 0.000 0.899 172 L HN 0.128 nan 8.230 nan 0.000 0.433 173 E N 0.610 120.696 120.200 -0.189 0.000 2.072 173 E HA -0.167 4.182 4.350 -0.000 0.000 0.190 173 E C 1.772 178.308 176.600 -0.108 0.000 0.982 173 E CA 1.471 57.794 56.400 -0.128 0.000 0.803 173 E CB -0.096 29.548 29.700 -0.092 0.000 0.755 173 E HN 0.435 nan 8.360 nan 0.000 0.453 174 N N -1.043 117.604 118.700 -0.089 0.000 2.331 174 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 174 N C 0.911 176.380 175.510 -0.067 0.000 1.019 174 N CA 0.846 53.893 53.050 -0.005 0.000 0.881 174 N CB 0.061 38.634 38.487 0.143 0.000 0.972 174 N HN 0.188 nan 8.380 nan 0.000 0.435 175 G N 0.960 109.539 108.800 -0.367 0.000 4.044 175 G HA2 0.034 3.994 3.960 -0.000 0.000 0.297 175 G HA3 0.034 3.994 3.960 -0.000 0.000 0.297 175 G C 0.906 175.575 174.900 -0.385 0.000 1.101 175 G CA -0.429 44.341 45.100 -0.549 0.000 0.884 175 G HN 0.236 nan 8.290 nan 0.000 0.538 176 K N -0.068 120.195 120.400 -0.229 0.000 2.152 176 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 176 K C 1.054 177.601 176.600 -0.088 0.000 1.048 176 K CA 1.457 57.652 56.287 -0.153 0.000 0.933 176 K CB -0.008 32.432 32.500 -0.100 0.000 0.721 176 K HN 0.011 nan 8.250 nan 0.000 0.447 177 D N 0.962 121.325 120.400 -0.061 0.000 2.218 177 D HA -0.112 4.527 4.640 -0.000 0.000 0.204 177 D C 1.862 178.148 176.300 -0.023 0.000 0.976 177 D CA 2.004 55.991 54.000 -0.022 0.000 0.853 177 D CB 0.019 40.819 40.800 -0.000 0.000 0.939 177 D HN 0.639 nan 8.370 nan 0.000 0.481 178 T N -2.397 112.126 114.554 -0.053 0.000 3.114 178 T HA 0.154 4.504 4.350 -0.000 0.000 0.240 178 T C 2.231 176.880 174.700 -0.084 0.000 0.983 178 T CA -0.270 61.787 62.100 -0.072 0.000 1.151 178 T CB -0.488 68.355 68.868 -0.041 0.000 0.974 178 T HN 0.012 nan 8.240 nan 0.000 0.442 179 L N 1.083 122.227 121.223 -0.132 0.000 2.079 179 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 179 L C 2.395 179.294 176.870 0.049 0.000 1.081 179 L CA 1.364 56.150 54.840 -0.090 0.000 0.752 179 L CB -0.522 41.322 42.059 -0.358 0.000 0.896 179 L HN 0.306 nan 8.230 nan 0.000 0.433 180 E N 0.114 120.315 120.200 0.001 0.000 2.437 180 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 180 E C 0.312 176.991 176.600 0.132 0.000 1.054 180 E CA 0.035 56.495 56.400 0.101 0.000 0.874 180 E CB 0.243 29.962 29.700 0.031 0.000 1.011 180 E HN 0.309 nan 8.360 nan 0.000 0.474 181 R N 1.030 121.612 120.500 0.136 0.000 2.343 181 R HA 0.482 4.822 4.340 -0.000 0.000 0.320 181 R C -1.019 175.435 176.300 0.257 0.000 0.956 181 R CA -0.296 55.891 56.100 0.144 0.000 0.836 181 R CB 1.140 31.487 30.300 0.079 0.000 1.151 181 R HN -0.078 nan 8.270 nan 0.000 0.450 182 A N 4.234 127.207 122.820 0.256 0.000 2.274 182 A HA 0.306 4.625 4.320 -0.000 0.000 0.309 182 A C -0.977 176.801 177.584 0.323 0.000 1.226 182 A CA -0.705 51.543 52.037 0.351 0.000 0.853 182 A CB 0.729 19.882 19.000 0.256 0.000 1.146 182 A HN 0.728 nan 8.150 nan 0.000 0.518 183 D N 4.621 125.259 120.400 0.396 0.000 2.280 183 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 183 D C -2.440 174.001 176.300 0.236 0.000 1.082 183 D CA -1.045 53.120 54.000 0.274 0.000 0.834 183 D CB 1.655 42.602 40.800 0.245 0.000 1.100 183 D HN 0.332 nan 8.370 nan 0.000 0.486 184 P HA 0.181 nan 4.420 nan 0.000 0.274 184 P C -2.619 174.696 177.300 0.025 0.000 1.231 184 P CA -1.301 61.850 63.100 0.085 0.000 0.790 184 P CB 0.391 32.160 31.700 0.115 0.000 0.951 185 P HA 0.247 nan 4.420 nan 0.000 0.278 185 P C -0.661 176.699 177.300 0.100 0.000 1.238 185 P CA -0.211 62.927 63.100 0.064 0.000 0.794 185 P CB 0.598 32.210 31.700 -0.147 0.000 0.955 186 K N 1.397 121.895 120.400 0.163 0.000 2.227 186 K HA 0.441 4.761 4.320 -0.000 0.000 0.280 186 K C 0.362 177.080 176.600 0.197 0.000 1.041 186 K CA -0.075 56.299 56.287 0.144 0.000 0.905 186 K CB 0.430 33.008 32.500 0.131 0.000 1.068 186 K HN 0.474 nan 8.250 nan 0.000 0.470 187 T N 0.411 115.069 114.554 0.174 0.000 2.908 187 T HA 0.638 4.988 4.350 -0.000 0.000 0.290 187 T C -0.710 174.163 174.700 0.288 0.000 1.034 187 T CA -0.928 61.298 62.100 0.210 0.000 1.010 187 T CB 1.298 70.223 68.868 0.096 0.000 1.068 187 T HN 0.768 nan 8.240 nan 0.000 0.481 188 H N -1.013 118.167 119.070 0.182 0.000 3.037 188 H HA 0.564 5.120 4.556 -0.000 0.000 0.336 188 H C -2.298 173.199 175.328 0.283 0.000 1.323 188 H CA -0.909 55.249 56.048 0.183 0.000 1.159 188 H CB 1.001 30.843 29.762 0.134 0.000 1.882 188 H HN 0.569 nan 8.280 nan 0.000 0.535 189 V N 2.565 122.623 119.914 0.240 0.000 2.448 189 V HA 0.385 4.504 4.120 -0.000 0.000 0.295 189 V C 0.558 176.849 176.094 0.328 0.000 1.025 189 V CA -0.118 62.339 62.300 0.263 0.000 0.859 189 V CB 1.448 33.500 31.823 0.382 0.000 0.988 189 V HN 1.014 nan 8.190 nan 0.000 0.431 190 T N 0.896 115.579 114.554 0.216 0.000 2.944 190 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 190 T C -0.636 173.976 174.700 -0.145 0.000 1.010 190 T CA -0.618 61.547 62.100 0.109 0.000 1.025 190 T CB 1.845 70.763 68.868 0.083 0.000 1.079 190 T HN 0.737 nan 8.240 nan 0.000 0.516 191 H N 0.538 119.309 119.070 -0.499 0.000 2.840 191 H HA 0.326 4.882 4.556 -0.000 0.000 0.340 191 H C -1.605 173.354 175.328 -0.616 0.000 1.004 191 H CA -0.484 55.126 56.048 -0.730 0.000 1.288 191 H CB 1.155 30.087 29.762 -1.384 0.000 1.607 191 H HN 0.904 nan 8.280 nan 0.000 0.522 192 H N 5.628 124.341 119.070 -0.594 0.000 2.860 192 H HA 0.276 4.832 4.556 -0.000 0.000 0.312 192 H C -2.420 172.613 175.328 -0.492 0.000 0.995 192 H CA -1.712 54.101 56.048 -0.392 0.000 1.311 192 H CB 1.712 31.318 29.762 -0.259 0.000 1.478 192 H HN 0.451 nan 8.280 nan 0.000 0.508 193 P HA 0.015 nan 4.420 nan 0.000 0.266 193 P C 0.230 177.437 177.300 -0.155 0.000 1.195 193 P CA 0.391 63.354 63.100 -0.228 0.000 0.768 193 P CB 1.207 32.853 31.700 -0.089 0.000 0.838 194 I N 0.044 120.520 120.570 -0.157 0.000 3.616 194 I HA 0.032 4.202 4.170 -0.000 0.000 0.296 194 I C 0.998 177.060 176.117 -0.092 0.000 1.226 194 I CA 0.675 61.905 61.300 -0.117 0.000 1.394 194 I CB 0.335 38.266 38.000 -0.115 0.000 1.171 194 I HN 0.447 nan 8.210 nan 0.000 0.442 195 S N -1.548 114.083 115.700 -0.116 0.000 2.755 195 S HA 0.254 4.724 4.470 -0.000 0.000 0.286 195 S C -0.298 174.143 174.600 -0.265 0.000 1.207 195 S CA -0.658 57.447 58.200 -0.159 0.000 0.892 195 S CB 1.112 64.258 63.200 -0.090 0.000 1.240 195 S HN -0.102 nan 8.310 nan 0.000 0.525 196 D N 0.485 120.578 120.400 -0.513 0.000 2.224 196 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 196 D C 1.408 177.453 176.300 -0.424 0.000 0.965 196 D CA 1.557 55.276 54.000 -0.468 0.000 0.852 196 D CB -0.375 40.118 40.800 -0.512 0.000 0.947 196 D HN 0.727 nan 8.370 nan 0.000 0.494 197 H N -0.616 118.442 119.070 -0.019 0.000 2.520 197 H HA 0.348 4.903 4.556 -0.000 0.000 0.279 197 H C 0.325 175.630 175.328 -0.037 0.000 0.990 197 H CA 0.333 56.368 56.048 -0.020 0.000 1.288 197 H CB 0.547 30.297 29.762 -0.019 0.000 1.446 197 H HN 0.025 nan 8.280 nan 0.000 0.538 198 E N -0.085 120.109 120.200 -0.010 0.000 2.429 198 E HA 0.749 5.099 4.350 -0.000 0.000 0.276 198 E C -1.218 175.290 176.600 -0.153 0.000 0.953 198 E CA -1.158 55.203 56.400 -0.065 0.000 0.787 198 E CB 2.781 32.450 29.700 -0.052 0.000 1.307 198 E HN 0.219 nan 8.360 nan 0.000 0.458 199 A N 0.576 123.252 122.820 -0.240 0.000 2.587 199 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 199 A C -1.070 176.243 177.584 -0.452 0.000 1.087 199 A CA -0.666 51.127 52.037 -0.407 0.000 0.692 199 A CB 1.939 20.566 19.000 -0.621 0.000 1.291 199 A HN 0.388 nan 8.150 nan 0.000 0.407 200 T N 1.625 115.890 114.554 -0.483 0.000 2.829 200 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 200 T C -0.506 173.898 174.700 -0.495 0.000 0.990 200 T CA -0.133 61.718 62.100 -0.416 0.000 1.028 200 T CB 0.536 69.251 68.868 -0.255 0.000 0.951 200 T HN 0.425 nan 8.240 nan 0.000 0.460 201 L N 3.270 124.191 121.223 -0.503 0.000 2.305 201 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 201 L C 0.199 176.963 176.870 -0.176 0.000 1.013 201 L CA -0.770 53.830 54.840 -0.400 0.000 0.819 201 L CB 1.631 43.293 42.059 -0.663 0.000 1.227 201 L HN 0.418 nan 8.230 nan 0.000 0.417 202 R N 2.693 123.198 120.500 0.008 0.000 2.480 202 R HA 0.463 4.803 4.340 -0.000 0.000 0.306 202 R C -1.347 175.028 176.300 0.124 0.000 0.958 202 R CA -0.425 55.674 56.100 -0.002 0.000 0.861 202 R CB 1.776 31.868 30.300 -0.347 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.445 203 c N 6.378 125.088 118.600 0.183 0.000 2.273 203 c HA 0.571 5.141 4.570 -0.000 0.000 0.328 203 c C -0.995 173.035 174.090 -0.100 0.000 1.275 203 c CA -0.629 55.705 56.329 0.007 0.000 1.704 203 c CB -0.515 41.819 42.510 -0.294 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.169 125.430 121.300 -0.066 0.000 2.551 204 W HA 0.635 5.295 4.660 -0.000 0.000 0.330 204 W C -0.047 176.515 176.519 0.071 0.000 1.063 204 W CA -0.400 56.959 57.345 0.023 0.000 1.222 204 W CB 1.552 30.932 29.460 -0.133 0.000 1.349 204 W HN 0.910 nan 8.180 nan 0.000 0.536 205 A N 4.104 127.185 122.820 0.435 0.000 2.385 205 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 205 A C -1.512 176.432 177.584 0.600 0.000 1.094 205 A CA -0.547 51.690 52.037 0.332 0.000 0.729 205 A CB 0.553 19.575 19.000 0.036 0.000 1.194 205 A HN 0.669 nan 8.150 nan 0.000 0.442 206 L N 1.113 122.641 121.223 0.509 0.000 2.350 206 L HA 0.763 5.103 4.340 -0.000 0.000 0.260 206 L C 1.207 178.266 176.870 0.315 0.000 1.015 206 L CA -0.260 54.825 54.840 0.408 0.000 0.821 206 L CB 2.115 44.341 42.059 0.279 0.000 1.370 206 L HN 1.297 nan 8.230 nan 0.000 0.416 207 G N 1.285 110.164 108.800 0.132 0.000 2.225 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 207 G C -0.246 174.732 174.900 0.129 0.000 1.024 207 G CA 0.690 45.835 45.100 0.074 0.000 0.784 207 G HN 0.528 nan 8.290 nan 0.000 0.507 208 F N -1.418 118.584 119.950 0.087 0.000 2.399 208 F HA 0.850 5.377 4.527 -0.000 0.000 0.328 208 F C -0.216 175.757 175.800 0.288 0.000 1.084 208 F CA -2.788 55.219 58.000 0.012 0.000 1.053 208 F CB 1.137 39.916 39.000 -0.368 0.000 1.209 208 F HN 0.165 nan 8.300 nan 0.000 0.502 209 Y N 3.268 123.800 120.300 0.386 0.000 2.442 209 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 209 Y C -2.943 173.277 175.900 0.533 0.000 1.100 209 Y CA -2.531 55.838 58.100 0.449 0.000 1.034 209 Y CB 2.324 40.968 38.460 0.306 0.000 1.285 209 Y HN 0.538 nan 8.280 nan 0.000 0.440 210 P HA 0.195 nan 4.420 nan 0.000 0.279 210 P C -0.025 177.231 177.300 -0.074 0.000 1.282 210 P CA 0.457 63.173 63.100 -0.640 0.000 0.788 210 P CB 1.030 32.402 31.700 -0.547 0.000 1.139 211 A N -0.530 121.980 122.820 -0.517 0.000 1.940 211 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 211 A C 1.165 178.746 177.584 -0.005 0.000 1.176 211 A CA 1.308 52.996 52.037 -0.581 0.000 0.631 211 A CB -1.342 16.952 19.000 -1.178 0.000 0.814 211 A HN 0.635 nan 8.150 nan 0.000 0.446 212 E N -0.235 119.912 120.200 -0.088 0.000 2.558 212 E HA 0.310 4.660 4.350 -0.000 0.000 0.255 212 E C -0.434 176.164 176.600 -0.004 0.000 0.968 212 E CA 0.577 56.939 56.400 -0.064 0.000 0.939 212 E CB -0.098 29.526 29.700 -0.127 0.000 0.921 212 E HN 0.437 nan 8.360 nan 0.000 0.477 213 I N 2.768 123.318 120.570 -0.033 0.000 2.947 213 I HA 0.319 4.489 4.170 -0.000 0.000 0.301 213 I C -1.446 174.617 176.117 -0.090 0.000 1.453 213 I CA -0.400 60.850 61.300 -0.083 0.000 0.984 213 I CB 2.248 40.080 38.000 -0.279 0.000 1.333 213 I HN 0.448 nan 8.210 nan 0.000 0.475 214 T N 6.143 120.640 114.554 -0.094 0.000 2.890 214 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 214 T C -0.921 173.731 174.700 -0.079 0.000 0.993 214 T CA -0.359 61.698 62.100 -0.071 0.000 0.979 214 T CB 1.002 69.839 68.868 -0.052 0.000 0.967 214 T HN 0.266 nan 8.240 nan 0.000 0.441 215 L N 4.187 125.364 121.223 -0.076 0.000 2.333 215 L HA 0.737 5.077 4.340 -0.000 0.000 0.280 215 L C 0.265 177.097 176.870 -0.064 0.000 1.004 215 L CA -0.749 54.034 54.840 -0.094 0.000 0.820 215 L CB 1.810 43.810 42.059 -0.098 0.000 1.247 215 L HN 0.744 nan 8.230 nan 0.000 0.416 216 T N -2.039 112.469 114.554 -0.077 0.000 2.900 216 T HA 0.538 4.888 4.350 -0.000 0.000 0.303 216 T C -1.329 173.367 174.700 -0.007 0.000 1.142 216 T CA -0.755 61.345 62.100 -0.001 0.000 1.007 216 T CB 1.499 70.371 68.868 0.007 0.000 1.156 216 T HN 0.392 nan 8.240 nan 0.000 0.490 217 W N 0.983 122.356 121.300 0.122 0.000 2.573 217 W HA 0.594 5.254 4.660 -0.000 0.000 0.326 217 W C 0.011 176.615 176.519 0.141 0.000 1.049 217 W CA -0.591 56.862 57.345 0.179 0.000 1.220 217 W CB 2.011 31.581 29.460 0.183 0.000 1.373 217 W HN 0.635 nan 8.180 nan 0.000 0.507 218 Q N 2.335 122.420 119.800 0.475 0.000 2.365 218 Q HA 0.489 4.829 4.340 -0.000 0.000 0.269 218 Q C -0.629 175.454 176.000 0.139 0.000 1.061 218 Q CA -1.407 54.528 55.803 0.221 0.000 0.816 218 Q CB 2.745 31.542 28.738 0.098 0.000 1.325 218 Q HN 0.439 nan 8.270 nan 0.000 0.446 219 R N 1.166 121.614 120.500 -0.087 0.000 2.360 219 R HA 0.325 4.665 4.340 -0.000 0.000 0.318 219 R C -1.088 175.089 176.300 -0.205 0.000 0.950 219 R CA -0.386 55.452 56.100 -0.437 0.000 0.837 219 R CB 0.624 30.476 30.300 -0.747 0.000 1.165 219 R HN 0.492 nan 8.270 nan 0.000 0.458 220 D N 3.338 123.648 120.400 -0.150 0.000 2.723 220 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 220 D C 0.767 177.052 176.300 -0.026 0.000 1.138 220 D CA 1.922 55.884 54.000 -0.064 0.000 0.676 220 D CB -1.305 39.454 40.800 -0.068 0.000 1.069 220 D HN 1.172 nan 8.370 nan 0.000 0.430 221 G N -0.674 108.127 108.800 0.002 0.000 2.168 221 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.263 221 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.263 221 G C 0.062 174.944 174.900 -0.030 0.000 0.977 221 G CA 0.626 45.726 45.100 0.001 0.000 0.659 221 G HN 0.453 nan 8.290 nan 0.000 0.533 222 E N 1.213 121.396 120.200 -0.029 0.000 2.133 222 E HA 0.487 4.837 4.350 -0.000 0.000 0.274 222 E C -0.263 176.333 176.600 -0.008 0.000 0.930 222 E CA -0.761 55.623 56.400 -0.026 0.000 0.770 222 E CB 0.634 30.319 29.700 -0.025 0.000 1.104 222 E HN 0.201 nan 8.360 nan 0.000 0.403 223 D N 2.971 123.362 120.400 -0.014 0.000 2.488 223 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 223 D C 0.038 176.370 176.300 0.054 0.000 1.138 223 D CA 0.452 54.461 54.000 0.015 0.000 0.873 223 D CB 0.674 41.469 40.800 -0.008 0.000 1.183 223 D HN 0.277 nan 8.370 nan 0.000 0.458 224 Q N 1.651 121.519 119.800 0.113 0.000 2.341 224 Q HA 0.087 4.427 4.340 -0.000 0.000 0.325 224 Q C 0.996 177.062 176.000 0.110 0.000 0.920 224 Q CA -0.108 55.768 55.803 0.122 0.000 1.065 224 Q CB 0.076 28.930 28.738 0.193 0.000 1.218 224 Q HN 0.432 nan 8.270 nan 0.000 0.434 225 T N -0.043 114.557 114.554 0.075 0.000 2.653 225 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 225 T C 1.640 176.371 174.700 0.052 0.000 1.035 225 T CA 1.282 63.418 62.100 0.060 0.000 1.154 225 T CB 0.204 69.092 68.868 0.034 0.000 0.862 225 T HN 0.258 nan 8.240 nan 0.000 0.441 226 Q N 0.860 120.686 119.800 0.043 0.000 2.123 226 Q HA -0.046 4.293 4.340 -0.000 0.000 0.199 226 Q C 1.789 177.812 176.000 0.037 0.000 0.966 226 Q CA 1.086 56.909 55.803 0.034 0.000 0.845 226 Q CB -0.186 28.567 28.738 0.025 0.000 0.907 226 Q HN 0.657 nan 8.270 nan 0.000 0.439 227 D N 0.054 120.483 120.400 0.048 0.000 2.349 227 D HA 0.008 4.647 4.640 -0.000 0.000 0.215 227 D C -0.075 176.251 176.300 0.044 0.000 1.016 227 D CA 0.234 54.258 54.000 0.040 0.000 0.870 227 D CB 0.499 41.324 40.800 0.042 0.000 0.917 227 D HN 0.048 nan 8.370 nan 0.000 0.524 228 T N 1.416 116.019 114.554 0.081 0.000 2.780 228 T HA 0.106 4.456 4.350 -0.000 0.000 0.294 228 T C 0.128 174.891 174.700 0.106 0.000 0.949 228 T CA -0.257 61.916 62.100 0.122 0.000 1.074 228 T CB 1.910 70.901 68.868 0.206 0.000 0.910 228 T HN 0.012 nan 8.240 nan 0.000 0.501 229 E N 3.284 123.561 120.200 0.128 0.000 2.167 229 E HA 0.354 4.703 4.350 -0.000 0.000 0.284 229 E C -1.188 175.484 176.600 0.121 0.000 1.016 229 E CA -0.699 55.776 56.400 0.125 0.000 0.817 229 E CB 0.475 30.292 29.700 0.195 0.000 1.080 229 E HN 0.269 nan 8.360 nan 0.000 0.397 230 L N 6.285 127.490 121.223 -0.029 0.000 2.325 230 L HA 0.313 4.652 4.340 -0.000 0.000 0.281 230 L C -0.704 175.961 176.870 -0.342 0.000 1.004 230 L CA -0.830 53.927 54.840 -0.139 0.000 0.823 230 L CB 1.667 43.690 42.059 -0.061 0.000 1.236 230 L HN 0.454 nan 8.230 nan 0.000 0.415 231 V N 1.229 120.743 119.914 -0.666 0.000 2.863 231 V HA 0.538 4.657 4.120 -0.000 0.000 0.307 231 V C 0.212 176.083 176.094 -0.372 0.000 1.061 231 V CA -0.893 61.002 62.300 -0.674 0.000 1.024 231 V CB 1.396 32.517 31.823 -1.170 0.000 1.049 231 V HN 0.871 nan 8.190 nan 0.000 0.471 232 E N 1.676 121.729 120.200 -0.245 0.000 2.384 232 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 232 E C -0.131 176.418 176.600 -0.085 0.000 1.012 232 E CA -0.350 55.972 56.400 -0.131 0.000 0.901 232 E CB 0.606 30.253 29.700 -0.087 0.000 0.967 232 E HN 0.884 nan 8.360 nan 0.000 0.435 233 T N 5.518 120.065 114.554 -0.013 0.000 2.908 233 T HA 0.042 4.391 4.350 -0.000 0.000 0.301 233 T C 0.093 174.865 174.700 0.120 0.000 1.019 233 T CA 0.200 62.358 62.100 0.096 0.000 1.152 233 T CB 0.059 68.995 68.868 0.112 0.000 0.966 233 T HN 0.449 nan 8.240 nan 0.000 0.540 234 R N 3.487 124.087 120.500 0.167 0.000 2.750 234 R HA 0.581 4.921 4.340 -0.000 0.000 0.281 234 R C -3.233 173.154 176.300 0.143 0.000 0.972 234 R CA -2.497 53.691 56.100 0.146 0.000 0.912 234 R CB 1.446 31.794 30.300 0.079 0.000 1.187 234 R HN 0.279 nan 8.270 nan 0.000 0.464 235 P HA 0.114 nan 4.420 nan 0.000 0.280 235 P C -0.218 176.962 177.300 -0.200 0.000 1.244 235 P CA -0.202 62.742 63.100 -0.261 0.000 0.784 235 P CB 1.765 33.364 31.700 -0.168 0.000 0.913 236 A N 2.890 125.539 122.820 -0.284 0.000 2.081 236 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 236 A C 1.612 179.116 177.584 -0.134 0.000 1.158 236 A CA 1.147 53.092 52.037 -0.153 0.000 0.724 236 A CB -1.006 17.908 19.000 -0.142 0.000 0.826 236 A HN 0.679 nan 8.150 nan 0.000 0.463 237 G N 0.140 108.832 108.800 -0.180 0.000 2.195 237 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.224 237 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.224 237 G C 0.196 175.025 174.900 -0.118 0.000 0.990 237 G CA 0.673 45.696 45.100 -0.128 0.000 0.639 237 G HN 0.781 nan 8.290 nan 0.000 0.514 238 D N -0.302 120.017 120.400 -0.135 0.000 2.462 238 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 238 D C 1.283 177.517 176.300 -0.111 0.000 1.173 238 D CA 0.424 54.363 54.000 -0.103 0.000 0.831 238 D CB -0.111 40.641 40.800 -0.079 0.000 1.001 238 D HN 1.127 nan 8.370 nan 0.000 0.499 239 R N -1.410 118.998 120.500 -0.153 0.000 2.983 239 R HA -0.214 4.126 4.340 -0.000 0.000 0.416 239 R C -0.288 175.912 176.300 -0.167 0.000 0.410 239 R CA 1.490 57.521 56.100 -0.116 0.000 1.434 239 R CB -2.829 27.420 30.300 -0.085 0.000 1.951 239 R HN 0.292 nan 8.270 nan 0.000 0.289 240 T N -1.165 113.245 114.554 -0.241 0.000 2.847 240 T HA 0.672 5.021 4.350 -0.000 0.000 0.279 240 T C 0.038 174.292 174.700 -0.743 0.000 0.984 240 T CA -0.328 61.618 62.100 -0.257 0.000 0.988 240 T CB 0.813 69.616 68.868 -0.109 0.000 1.040 240 T HN 0.203 nan 8.240 nan 0.000 0.528 241 F N -0.274 119.375 119.950 -0.502 0.000 2.598 241 F HA 0.603 5.130 4.527 -0.000 0.000 0.327 241 F C 0.468 175.739 175.800 -0.881 0.000 1.057 241 F CA -0.979 56.605 58.000 -0.693 0.000 0.957 241 F CB 2.270 40.809 39.000 -0.768 0.000 1.278 241 F HN 0.601 nan 8.300 nan 0.000 0.484 242 Q N 0.867 120.580 119.800 -0.145 0.000 2.456 242 Q HA 0.678 5.018 4.340 -0.000 0.000 0.283 242 Q C -1.470 174.778 176.000 0.414 0.000 1.084 242 Q CA -1.351 54.593 55.803 0.234 0.000 0.801 242 Q CB 3.851 32.753 28.738 0.274 0.000 1.434 242 Q HN 0.540 nan 8.270 nan 0.000 0.419 243 K N 1.125 121.823 120.400 0.497 0.000 2.610 243 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 243 K C -2.050 174.655 176.600 0.175 0.000 0.964 243 K CA -0.559 55.869 56.287 0.236 0.000 0.859 243 K CB 1.861 34.515 32.500 0.257 0.000 1.434 243 K HN 0.786 nan 8.250 nan 0.000 0.410 244 W N 0.845 122.056 121.300 -0.149 0.000 3.083 244 W HA 0.821 5.481 4.660 -0.001 0.000 0.333 244 W C -1.873 174.522 176.519 -0.207 0.000 1.217 244 W CA -1.093 56.027 57.345 -0.374 0.000 1.170 244 W CB 1.400 30.246 29.460 -1.024 0.000 1.437 244 W HN 0.682 nan 8.180 nan 0.000 0.557 245 A N 1.294 124.323 122.820 0.348 0.000 2.393 245 A HA 0.894 5.214 4.320 -0.000 0.000 0.306 245 A C -1.352 176.598 177.584 0.609 0.000 1.050 245 A CA -0.498 51.788 52.037 0.414 0.000 0.724 245 A CB 1.395 20.546 19.000 0.252 0.000 1.248 245 A HN 1.303 nan 8.150 nan 0.000 0.424 246 A N 0.815 123.932 122.820 0.496 0.000 2.454 246 A HA 0.882 5.202 4.320 -0.000 0.000 0.302 246 A C -1.169 176.367 177.584 -0.081 0.000 1.079 246 A CA -0.643 51.499 52.037 0.175 0.000 0.731 246 A CB 1.739 20.736 19.000 -0.007 0.000 1.299 246 A HN 2.100 nan 8.150 nan 0.000 0.413 247 V N 1.545 121.184 119.914 -0.458 0.000 2.888 247 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 247 V C -1.229 174.561 176.094 -0.507 0.000 1.114 247 V CA -0.476 61.525 62.300 -0.498 0.000 0.940 247 V CB 2.205 33.568 31.823 -0.766 0.000 1.021 247 V HN 0.838 nan 8.190 nan 0.000 0.426 248 V N 6.957 126.665 119.914 -0.343 0.000 2.364 248 V HA 0.528 4.647 4.120 -0.000 0.000 0.272 248 V C 0.085 175.974 176.094 -0.342 0.000 1.036 248 V CA -0.048 62.066 62.300 -0.311 0.000 0.880 248 V CB 1.360 33.075 31.823 -0.181 0.000 0.991 248 V HN 0.871 nan 8.190 nan 0.000 0.460 249 V N 4.179 123.833 119.914 -0.432 0.000 2.919 249 V HA 0.785 4.904 4.120 -0.000 0.000 0.316 249 V C -2.829 173.160 176.094 -0.174 0.000 1.077 249 V CA -2.935 59.121 62.300 -0.406 0.000 0.977 249 V CB 2.055 33.387 31.823 -0.819 0.000 1.039 249 V HN 0.639 nan 8.190 nan 0.000 0.441 250 P HA 0.338 nan 4.420 nan 0.000 0.279 250 P C -0.305 177.008 177.300 0.021 0.000 1.239 250 P CA 0.061 63.168 63.100 0.012 0.000 0.789 250 P CB 0.747 32.482 31.700 0.059 0.000 0.933 251 S N 1.846 117.560 115.700 0.024 0.000 2.552 251 S HA 0.306 4.776 4.470 -0.000 0.000 0.289 251 S C 1.614 176.262 174.600 0.079 0.000 1.304 251 S CA 1.047 59.276 58.200 0.048 0.000 1.063 251 S CB -0.502 62.719 63.200 0.035 0.000 0.848 251 S HN 0.932 nan 8.310 nan 0.000 0.499 252 G N 2.456 111.321 108.800 0.109 0.000 2.241 252 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 252 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 252 G C 0.266 175.246 174.900 0.133 0.000 0.998 252 G CA 0.236 45.405 45.100 0.114 0.000 0.621 252 G HN 0.688 nan 8.290 nan 0.000 0.519 253 E N 0.241 120.530 120.200 0.148 0.000 2.499 253 E HA 0.281 4.631 4.350 -0.000 0.000 0.199 253 E C 1.500 178.278 176.600 0.297 0.000 1.016 253 E CA 0.029 56.548 56.400 0.198 0.000 0.933 253 E CB 0.221 30.047 29.700 0.211 0.000 1.050 253 E HN 0.525 nan 8.360 nan 0.000 0.462 254 E N 0.887 121.243 120.200 0.259 0.000 2.160 254 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 254 E C 1.665 178.503 176.600 0.397 0.000 0.991 254 E CA 0.913 57.497 56.400 0.307 0.000 0.810 254 E CB 0.083 30.011 29.700 0.381 0.000 0.742 254 E HN 0.103 nan 8.360 nan 0.000 0.466 255 Q N 0.012 119.996 119.800 0.306 0.000 2.437 255 Q HA -0.030 4.310 4.340 -0.000 0.000 0.210 255 Q C 1.414 177.543 176.000 0.215 0.000 0.972 255 Q CA 0.759 56.707 55.803 0.242 0.000 0.903 255 Q CB -0.001 28.828 28.738 0.152 0.000 0.967 255 Q HN 0.285 nan 8.270 nan 0.000 0.486 256 R N -0.812 119.819 120.500 0.218 0.000 2.313 256 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 256 R C -0.200 176.078 176.300 -0.037 0.000 0.958 256 R CA 0.135 56.270 56.100 0.059 0.000 1.047 256 R CB 0.313 30.589 30.300 -0.041 0.000 0.955 256 R HN 0.116 nan 8.270 nan 0.000 0.481 257 Y N 0.009 120.424 120.300 0.192 0.000 2.360 257 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 257 Y C 0.438 176.612 175.900 0.457 0.000 1.039 257 Y CA -0.820 57.462 58.100 0.304 0.000 1.109 257 Y CB 1.993 40.550 38.460 0.162 0.000 1.201 257 Y HN -0.135 nan 8.280 nan 0.000 0.458 258 T N -0.979 113.951 114.554 0.628 0.000 2.912 258 T HA 0.453 4.803 4.350 -0.000 0.000 0.299 258 T C -1.154 173.637 174.700 0.152 0.000 1.052 258 T CA -0.833 61.470 62.100 0.339 0.000 0.996 258 T CB 1.088 70.061 68.868 0.175 0.000 1.070 258 T HN 0.773 nan 8.240 nan 0.000 0.465 259 c N 4.087 122.446 118.600 -0.401 0.000 2.319 259 c HA 0.595 5.165 4.570 -0.000 0.000 0.335 259 c C -0.291 173.513 174.090 -0.478 0.000 1.274 259 c CA -0.347 55.534 56.329 -0.747 0.000 1.806 259 c CB -0.824 40.987 42.510 -1.165 0.000 2.329 259 c HN 0.998 nan 8.230 nan 0.000 0.524 260 H N 4.315 123.225 119.070 -0.268 0.000 2.466 260 H HA 0.541 5.097 4.556 -0.000 0.000 0.338 260 H C -0.817 174.421 175.328 -0.150 0.000 1.091 260 H CA -0.438 55.520 56.048 -0.149 0.000 1.207 260 H CB 1.821 31.531 29.762 -0.087 0.000 1.466 260 H HN 0.502 nan 8.280 nan 0.000 0.493 261 V N 3.888 123.773 119.914 -0.048 0.000 2.487 261 V HA 0.218 4.338 4.120 -0.000 0.000 0.298 261 V C -0.322 175.754 176.094 -0.030 0.000 1.028 261 V CA -0.806 61.455 62.300 -0.065 0.000 0.860 261 V CB 1.899 33.668 31.823 -0.090 0.000 0.991 261 V HN 0.744 nan 8.190 nan 0.000 0.427 262 Q N 3.018 122.797 119.800 -0.035 0.000 2.331 262 Q HA 0.703 5.043 4.340 -0.000 0.000 0.267 262 Q C -1.224 174.766 176.000 -0.015 0.000 1.006 262 Q CA -0.656 55.134 55.803 -0.022 0.000 0.818 262 Q CB 2.637 31.354 28.738 -0.034 0.000 1.276 262 Q HN 0.880 nan 8.270 nan 0.000 0.450 263 H N -0.045 118.971 119.070 -0.089 0.000 3.085 263 H HA 0.060 4.616 4.556 -0.000 0.000 0.356 263 H C 0.022 175.328 175.328 -0.036 0.000 1.178 263 H CA -0.443 55.549 56.048 -0.093 0.000 1.214 263 H CB 1.345 31.026 29.762 -0.135 0.000 1.881 263 H HN 0.740 nan 8.280 nan 0.000 0.538 264 E N 2.061 121.909 120.200 -0.586 0.000 2.333 264 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 264 E C 1.220 177.795 176.600 -0.043 0.000 1.007 264 E CA 1.002 57.247 56.400 -0.258 0.000 0.845 264 E CB 0.062 29.610 29.700 -0.254 0.000 0.766 264 E HN 0.643 nan 8.360 nan 0.000 0.507 265 G N 1.100 110.007 108.800 0.178 0.000 2.920 265 G HA2 0.121 4.080 3.960 -0.000 0.000 0.208 265 G HA3 0.121 4.080 3.960 -0.000 0.000 0.208 265 G C 0.409 175.428 174.900 0.198 0.000 1.159 265 G CA -0.276 44.993 45.100 0.282 0.000 0.784 265 G HN 0.074 nan 8.290 nan 0.000 0.535 266 L N 1.228 122.546 121.223 0.159 0.000 2.282 266 L HA 0.296 4.636 4.340 -0.000 0.000 0.288 266 L C -0.831 176.071 176.870 0.053 0.000 1.033 266 L CA -1.931 52.967 54.840 0.096 0.000 0.807 266 L CB 2.288 44.398 42.059 0.085 0.000 1.209 266 L HN -0.054 nan 8.230 nan 0.000 0.423 267 P HA -0.096 nan 4.420 nan 0.000 0.214 267 P C -0.252 177.059 177.300 0.019 0.000 1.162 267 P CA 1.300 64.418 63.100 0.029 0.000 0.879 267 P CB 0.395 32.112 31.700 0.028 0.000 0.786 268 K N -0.231 120.181 120.400 0.019 0.000 2.422 268 K HA 0.432 4.751 4.320 -0.000 0.000 0.251 268 K C -2.608 174.001 176.600 0.014 0.000 0.933 268 K CA -2.374 53.922 56.287 0.014 0.000 0.798 268 K CB 1.915 34.422 32.500 0.013 0.000 1.238 268 K HN -0.054 nan 8.250 nan 0.000 0.428 269 P HA 0.024 nan 4.420 nan 0.000 0.268 269 P C -0.635 176.665 177.300 -0.001 0.000 1.208 269 P CA 0.048 63.154 63.100 0.011 0.000 0.777 269 P CB 0.628 32.341 31.700 0.022 0.000 0.875 270 L N 1.349 122.558 121.223 -0.022 0.000 2.352 270 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 270 L C 0.640 177.424 176.870 -0.143 0.000 1.034 270 L CA -0.360 54.445 54.840 -0.058 0.000 0.806 270 L CB 1.397 43.425 42.059 -0.051 0.000 1.244 270 L HN 0.319 nan 8.230 nan 0.000 0.447 271 T N 2.720 117.162 114.554 -0.186 0.000 2.879 271 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 271 T C -0.742 173.830 174.700 -0.214 0.000 0.993 271 T CA -0.418 61.465 62.100 -0.361 0.000 0.975 271 T CB 1.588 70.269 68.868 -0.312 0.000 0.981 271 T HN 0.134 nan 8.240 nan 0.000 0.439 272 L N 3.023 124.111 121.223 -0.225 0.000 2.350 272 L HA 0.809 5.149 4.340 -0.000 0.000 0.260 272 L C -0.091 176.767 176.870 -0.021 0.000 1.015 272 L CA -0.947 53.839 54.840 -0.090 0.000 0.821 272 L CB 2.081 44.100 42.059 -0.067 0.000 1.370 272 L HN 0.672 nan 8.230 nan 0.000 0.416 273 R N -0.516 120.043 120.500 0.098 0.000 2.799 273 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 273 R C -1.713 174.773 176.300 0.310 0.000 1.010 273 R CA -0.878 55.370 56.100 0.247 0.000 0.916 273 R CB 0.958 31.386 30.300 0.214 0.000 1.228 273 R HN 0.498 nan 8.270 nan 0.000 0.469 274 W N 2.459 123.879 121.300 0.200 0.000 2.264 274 W HA 0.115 4.775 4.660 -0.001 0.000 0.331 274 W C -0.820 175.744 176.519 0.076 0.000 1.364 274 W CA 0.071 57.501 57.345 0.142 0.000 1.253 274 W CB 0.590 30.124 29.460 0.124 0.000 1.215 274 W HN 0.600 nan 8.180 nan 0.000 0.561 275 E N 7.377 127.430 120.200 -0.245 0.000 2.183 275 E HA 0.207 4.556 4.350 -0.000 0.000 0.250 275 E C -1.805 174.346 176.600 -0.748 0.000 0.901 275 E CA -1.671 54.486 56.400 -0.404 0.000 0.741 275 E CB 0.644 30.258 29.700 -0.143 0.000 1.182 275 E HN 0.259 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.412 63.100 -1.147 0.000 0.800 276 P CB 0.000 31.007 31.700 -1.154 0.000 0.726