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 1agc_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 -0.001 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 2 S N -1.266 114.342 115.700 -0.152 0.000 2.615 2 S HA 0.367 4.837 4.470 -0.001 0.000 0.277 2 S C 0.115 174.299 174.600 -0.693 0.000 1.068 2 S CA -0.090 57.887 58.200 -0.372 0.000 1.315 2 S CB 0.401 63.363 63.200 -0.396 0.000 1.193 2 S HN 0.763 nan 8.310 nan 0.000 0.656 3 H N 1.919 121.011 119.070 0.037 0.000 2.895 3 H HA 0.784 5.340 4.556 -0.000 0.000 0.373 3 H C -0.968 174.406 175.328 0.076 0.000 1.174 3 H CA -0.207 55.876 56.048 0.057 0.000 1.144 3 H CB 2.027 31.819 29.762 0.051 0.000 1.793 3 H HN 0.406 nan 8.280 nan 0.000 0.551 4 S N 1.335 117.180 115.700 0.241 0.000 2.540 4 S HA 0.572 5.042 4.470 -0.001 0.000 0.275 4 S C -0.641 174.103 174.600 0.239 0.000 1.123 4 S CA -0.951 57.368 58.200 0.198 0.000 0.907 4 S CB 2.543 65.825 63.200 0.136 0.000 1.081 4 S HN 0.599 nan 8.310 nan 0.000 0.476 5 M N 2.258 122.003 119.600 0.241 0.000 2.383 5 M HA 0.781 5.261 4.480 -0.001 0.000 0.325 5 M C -1.066 175.370 176.300 0.228 0.000 1.092 5 M CA -0.374 55.108 55.300 0.304 0.000 0.961 5 M CB 1.637 34.462 32.600 0.375 0.000 1.672 5 M HN 0.897 nan 8.290 nan 0.000 0.438 6 R N 2.554 123.145 120.500 0.152 0.000 2.626 6 R HA 0.504 4.844 4.340 -0.001 0.000 0.274 6 R C -2.425 173.646 176.300 -0.382 0.000 1.031 6 R CA -0.409 55.605 56.100 -0.144 0.000 0.898 6 R CB 1.571 31.669 30.300 -0.335 0.000 1.222 6 R HN 0.696 nan 8.270 nan 0.000 0.455 7 Y N 3.011 122.922 120.300 -0.649 0.000 2.335 7 Y HA 0.484 5.033 4.550 -0.001 0.000 0.338 7 Y C -0.723 174.730 175.900 -0.745 0.000 0.977 7 Y CA -0.399 57.331 58.100 -0.617 0.000 1.114 7 Y CB 1.376 39.289 38.460 -0.911 0.000 1.182 7 Y HN 0.414 nan 8.280 nan 0.000 0.463 8 F N 3.118 123.073 119.950 0.009 0.000 2.347 8 F HA 0.352 4.878 4.527 -0.001 0.000 0.366 8 F C -0.550 175.254 175.800 0.008 0.000 1.107 8 F CA -1.030 56.967 58.000 -0.006 0.000 1.058 8 F CB 0.788 39.772 39.000 -0.026 0.000 1.236 8 F HN 0.375 nan 8.300 nan 0.000 0.456 9 D N 1.829 122.310 120.400 0.135 0.000 2.217 9 D HA 0.442 5.082 4.640 -0.001 0.000 0.243 9 D C -0.386 175.935 176.300 0.034 0.000 1.054 9 D CA -0.336 53.681 54.000 0.028 0.000 0.838 9 D CB 1.953 42.871 40.800 0.196 0.000 1.162 9 D HN 0.284 nan 8.370 nan 0.000 0.472 10 T N 0.783 115.283 114.554 -0.090 0.000 2.841 10 T HA 0.721 5.071 4.350 -0.001 0.000 0.285 10 T C -0.668 174.055 174.700 0.038 0.000 0.991 10 T CA -0.707 61.401 62.100 0.015 0.000 0.966 10 T CB 1.563 70.434 68.868 0.005 0.000 0.962 10 T HN 0.373 nan 8.240 nan 0.000 0.438 11 A N 4.056 126.992 122.820 0.193 0.000 2.330 11 A HA 0.856 5.176 4.320 -0.001 0.000 0.313 11 A C -0.618 177.081 177.584 0.191 0.000 1.124 11 A CA -0.737 51.472 52.037 0.286 0.000 0.774 11 A CB 1.106 20.354 19.000 0.413 0.000 1.198 11 A HN 0.842 nan 8.150 nan 0.000 0.465 12 M N 3.383 123.075 119.600 0.153 0.000 2.204 12 M HA 0.385 4.865 4.480 -0.001 0.000 0.293 12 M C -0.053 176.306 176.300 0.098 0.000 0.994 12 M CA -0.371 54.992 55.300 0.104 0.000 0.925 12 M CB 1.841 34.476 32.600 0.058 0.000 1.577 12 M HN 0.864 nan 8.290 nan 0.000 0.439 13 S N 4.907 120.666 115.700 0.099 0.000 2.592 13 S HA 0.611 5.080 4.470 -0.001 0.000 0.271 13 S C -0.329 174.293 174.600 0.037 0.000 1.326 13 S CA -0.625 57.626 58.200 0.085 0.000 1.024 13 S CB 0.779 64.052 63.200 0.121 0.000 0.921 13 S HN 0.867 nan 8.310 nan 0.000 0.527 14 R N -0.271 120.248 120.500 0.032 0.000 2.818 14 R HA 0.356 4.696 4.340 -0.001 0.000 0.258 14 R C -3.451 172.856 176.300 0.012 0.000 1.797 14 R CA -1.591 54.514 56.100 0.008 0.000 1.532 14 R CB -0.101 30.206 30.300 0.011 0.000 1.413 14 R HN 0.339 nan 8.270 nan 0.000 0.622 15 P HA 0.007 nan 4.420 nan 0.000 0.261 15 P C 0.942 178.247 177.300 0.007 0.000 1.183 15 P CA 1.713 64.822 63.100 0.015 0.000 0.761 15 P CB 0.863 32.571 31.700 0.015 0.000 0.785 16 G N 3.368 112.174 108.800 0.011 0.000 2.217 16 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 16 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 16 G C 0.605 175.509 174.900 0.007 0.000 0.990 16 G CA -0.309 44.795 45.100 0.007 0.000 0.627 16 G HN 0.567 nan 8.290 nan 0.000 0.522 17 R N 0.263 120.768 120.500 0.009 0.000 2.727 17 R HA 0.510 4.850 4.340 -0.001 0.000 0.410 17 R C 0.956 177.266 176.300 0.016 0.000 1.101 17 R CA 0.341 56.446 56.100 0.009 0.000 1.045 17 R CB 0.698 31.001 30.300 0.005 0.000 1.380 17 R HN 1.506 nan 8.270 nan 0.000 0.587 18 G N 1.027 109.838 108.800 0.019 0.000 2.685 18 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.387 18 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.387 18 G C -0.740 174.181 174.900 0.035 0.000 1.324 18 G CA -0.963 44.152 45.100 0.025 0.000 0.878 18 G HN 0.125 nan 8.290 nan 0.000 0.527 19 E N 0.783 121.008 120.200 0.042 0.000 2.404 19 E HA 0.332 4.681 4.350 -0.001 0.000 0.261 19 E C -1.937 174.706 176.600 0.072 0.000 1.074 19 E CA -1.126 55.306 56.400 0.054 0.000 0.917 19 E CB 0.142 29.875 29.700 0.055 0.000 0.965 19 E HN 0.259 nan 8.360 nan 0.000 0.433 20 P HA -0.009 nan 4.420 nan 0.000 0.264 20 P C -0.151 177.238 177.300 0.149 0.000 1.193 20 P CA 0.338 63.506 63.100 0.113 0.000 0.763 20 P CB 0.367 32.146 31.700 0.131 0.000 0.810 21 R N 3.783 124.364 120.500 0.136 0.000 2.389 21 R HA 0.305 4.645 4.340 -0.001 0.000 0.295 21 R C -1.074 175.374 176.300 0.247 0.000 1.075 21 R CA -0.233 55.961 56.100 0.156 0.000 1.005 21 R CB -0.019 30.334 30.300 0.088 0.000 0.987 21 R HN 0.358 nan 8.270 nan 0.000 0.452 22 F N 6.455 126.490 119.950 0.142 0.000 2.467 22 F HA 0.502 5.029 4.527 -0.001 0.000 0.336 22 F C -1.139 174.807 175.800 0.242 0.000 1.123 22 F CA -0.923 57.202 58.000 0.208 0.000 0.964 22 F CB 0.987 40.148 39.000 0.268 0.000 1.136 22 F HN 0.458 nan 8.300 nan 0.000 0.447 23 I N 5.219 125.515 120.570 -0.457 0.000 2.533 23 I HA 0.466 4.636 4.170 -0.001 0.000 0.290 23 I C -1.477 174.349 176.117 -0.485 0.000 1.056 23 I CA -0.268 60.837 61.300 -0.324 0.000 1.057 23 I CB 1.785 39.703 38.000 -0.137 0.000 1.240 23 I HN 0.573 nan 8.210 nan 0.000 0.423 24 S N 7.018 122.591 115.700 -0.211 0.000 2.561 24 S HA 0.704 5.173 4.470 -0.001 0.000 0.303 24 S C -1.082 173.513 174.600 -0.007 0.000 1.110 24 S CA -0.542 57.636 58.200 -0.037 0.000 1.034 24 S CB 1.277 64.633 63.200 0.259 0.000 1.010 24 S HN 0.518 nan 8.310 nan 0.000 0.482 25 V N 2.639 122.598 119.914 0.074 0.000 2.495 25 V HA 0.978 5.098 4.120 -0.001 0.000 0.298 25 V C 0.410 176.494 176.094 -0.017 0.000 1.031 25 V CA -0.609 61.692 62.300 0.002 0.000 0.871 25 V CB 1.100 32.972 31.823 0.082 0.000 0.988 25 V HN 0.896 nan 8.190 nan 0.000 0.432 26 G N 3.130 111.655 108.800 -0.459 0.000 2.371 26 G HA2 0.659 4.619 3.960 -0.001 0.000 0.326 26 G HA3 0.659 4.619 3.960 -0.001 0.000 0.326 26 G C -1.684 172.880 174.900 -0.560 0.000 1.127 26 G CA -0.525 44.006 45.100 -0.948 0.000 0.885 26 G HN 0.671 nan 8.290 nan 0.000 0.477 27 Y N 0.199 120.475 120.300 -0.041 0.000 2.512 27 Y HA 0.517 5.067 4.550 -0.000 0.000 0.348 27 Y C -0.206 176.014 175.900 0.534 0.000 0.990 27 Y CA -0.792 57.533 58.100 0.375 0.000 1.033 27 Y CB 2.953 41.629 38.460 0.361 0.000 1.259 27 Y HN 0.361 nan 8.280 nan 0.000 0.461 28 V N 4.196 124.514 119.914 0.673 0.000 2.349 28 V HA 0.300 4.420 4.120 -0.001 0.000 0.284 28 V C -0.346 176.025 176.094 0.462 0.000 1.014 28 V CA -0.763 61.803 62.300 0.444 0.000 0.826 28 V CB 0.664 32.640 31.823 0.254 0.000 1.009 28 V HN 0.990 nan 8.190 nan 0.000 0.431 29 D N 3.221 123.855 120.400 0.391 0.000 3.845 29 D HA -0.227 4.413 4.640 -0.001 0.000 0.144 29 D C 0.467 176.997 176.300 0.383 0.000 0.889 29 D CA 1.736 55.928 54.000 0.321 0.000 1.096 29 D CB -0.305 40.693 40.800 0.329 0.000 0.515 29 D HN 0.663 nan 8.370 nan 0.000 0.525 30 D N 0.821 121.462 120.400 0.401 0.000 2.525 30 D HA 0.156 4.796 4.640 -0.001 0.000 0.229 30 D C -0.364 176.383 176.300 0.745 0.000 1.202 30 D CA 0.367 54.665 54.000 0.497 0.000 0.828 30 D CB 0.308 41.239 40.800 0.218 0.000 1.008 30 D HN 0.042 nan 8.370 nan 0.000 0.493 31 T N 1.055 116.015 114.554 0.676 0.000 2.788 31 T HA 0.149 4.498 4.350 -0.001 0.000 0.296 31 T C 0.065 174.853 174.700 0.147 0.000 1.009 31 T CA -0.520 61.848 62.100 0.448 0.000 0.949 31 T CB 2.270 71.430 68.868 0.488 0.000 0.946 31 T HN -0.009 nan 8.240 nan 0.000 0.453 32 Q N 2.841 122.436 119.800 -0.343 0.000 2.332 32 Q HA 0.238 4.578 4.340 -0.001 0.000 0.263 32 Q C -0.133 175.695 176.000 -0.286 0.000 0.979 32 Q CA -0.117 55.194 55.803 -0.820 0.000 0.885 32 Q CB 0.331 28.532 28.738 -0.896 0.000 1.218 32 Q HN 0.824 nan 8.270 nan 0.000 0.405 33 F N 2.600 122.312 119.950 -0.396 0.000 2.789 33 F HA 0.323 4.850 4.527 -0.001 0.000 0.320 33 F C -0.426 175.171 175.800 -0.339 0.000 1.079 33 F CA -0.364 57.353 58.000 -0.473 0.000 1.205 33 F CB 0.366 38.953 39.000 -0.689 0.000 1.046 33 F HN 0.197 nan 8.300 nan 0.000 0.586 34 V N 0.121 119.572 119.914 -0.771 0.000 3.216 34 V HA 0.816 4.936 4.120 -0.001 0.000 0.302 34 V C -1.040 174.823 176.094 -0.384 0.000 1.286 34 V CA -1.287 60.742 62.300 -0.451 0.000 1.048 34 V CB 1.933 33.533 31.823 -0.372 0.000 1.081 34 V HN 0.573 nan 8.190 nan 0.000 0.442 35 R N 1.657 122.020 120.500 -0.229 0.000 2.643 35 R HA 0.823 5.163 4.340 -0.001 0.000 0.269 35 R C -2.345 173.881 176.300 -0.123 0.000 1.037 35 R CA -0.601 55.387 56.100 -0.186 0.000 0.894 35 R CB 2.143 32.346 30.300 -0.162 0.000 1.238 35 R HN 1.082 nan 8.270 nan 0.000 0.459 36 F N 2.265 122.051 119.950 -0.274 0.000 2.561 36 F HA 0.508 5.035 4.527 -0.000 0.000 0.313 36 F C -1.743 174.017 175.800 -0.067 0.000 1.126 36 F CA -0.663 57.227 58.000 -0.183 0.000 0.918 36 F CB 2.311 41.128 39.000 -0.306 0.000 1.199 36 F HN 0.716 nan 8.300 nan 0.000 0.444 37 D N 2.919 122.832 120.400 -0.812 0.000 2.696 37 D HA 0.198 4.837 4.640 -0.001 0.000 0.251 37 D C 0.419 176.358 176.300 -0.602 0.000 1.188 37 D CA -0.081 53.645 54.000 -0.457 0.000 0.876 37 D CB 2.227 42.871 40.800 -0.261 0.000 1.334 37 D HN 0.546 nan 8.370 nan 0.000 0.540 38 S N 2.288 117.876 115.700 -0.187 0.000 2.474 38 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 38 S C 0.967 175.542 174.600 -0.041 0.000 0.997 38 S CA 0.623 58.815 58.200 -0.013 0.000 0.949 38 S CB 0.135 63.508 63.200 0.289 0.000 0.766 38 S HN 0.363 nan 8.310 nan 0.000 0.517 39 D N 2.024 122.387 120.400 -0.062 0.000 2.340 39 D HA 0.405 5.045 4.640 -0.001 0.000 0.220 39 D C 0.695 176.947 176.300 -0.081 0.000 1.039 39 D CA 0.311 54.282 54.000 -0.048 0.000 0.866 39 D CB 0.073 40.855 40.800 -0.031 0.000 0.913 39 D HN 0.591 nan 8.370 nan 0.000 0.523 40 A N 0.294 123.031 122.820 -0.139 0.000 2.425 40 A HA 0.469 4.789 4.320 -0.001 0.000 0.249 40 A C 1.709 179.240 177.584 -0.089 0.000 1.084 40 A CA 0.324 52.282 52.037 -0.131 0.000 0.781 40 A CB 0.594 19.478 19.000 -0.193 0.000 1.019 40 A HN 0.150 nan 8.150 nan 0.000 0.490 41 A N 1.916 124.697 122.820 -0.066 0.000 1.927 41 A HA -0.036 4.284 4.320 -0.001 0.000 0.220 41 A C 1.323 178.885 177.584 -0.036 0.000 1.185 41 A CA 2.136 54.147 52.037 -0.043 0.000 0.639 41 A CB -0.664 18.313 19.000 -0.038 0.000 0.820 41 A HN 1.761 nan 8.150 nan 0.000 0.451 42 S N -0.234 115.438 115.700 -0.046 0.000 2.259 42 S HA 0.489 4.958 4.470 -0.001 0.000 0.181 42 S C -2.952 171.622 174.600 -0.044 0.000 1.589 42 S CA -1.515 56.670 58.200 -0.025 0.000 1.234 42 S CB 1.094 64.287 63.200 -0.012 0.000 1.119 42 S HN 0.274 nan 8.310 nan 0.000 0.458 43 P HA 0.164 nan 4.420 nan 0.000 0.260 43 P C -0.377 176.960 177.300 0.061 0.000 1.185 43 P CA 0.264 63.259 63.100 -0.174 0.000 0.763 43 P CB 0.199 31.773 31.700 -0.210 0.000 0.776 44 R N 0.521 121.053 120.500 0.053 0.000 2.692 44 R HA 0.509 4.849 4.340 -0.001 0.000 0.269 44 R C -0.983 175.517 176.300 0.332 0.000 1.030 44 R CA -1.187 55.081 56.100 0.280 0.000 0.882 44 R CB 0.634 31.025 30.300 0.151 0.000 1.250 44 R HN 0.074 nan 8.270 nan 0.000 0.465 45 E N 2.102 122.564 120.200 0.436 0.000 2.299 45 E HA 0.050 4.400 4.350 -0.001 0.000 0.272 45 E C -0.996 175.829 176.600 0.376 0.000 1.043 45 E CA -0.030 56.604 56.400 0.390 0.000 0.895 45 E CB 0.657 30.611 29.700 0.423 0.000 1.011 45 E HN 0.509 nan 8.360 nan 0.000 0.432 46 E N 5.104 125.400 120.200 0.160 0.000 2.234 46 E HA 0.462 4.812 4.350 -0.001 0.000 0.266 46 E C -2.520 174.030 176.600 -0.084 0.000 0.877 46 E CA -2.560 53.791 56.400 -0.082 0.000 0.758 46 E CB 1.657 31.262 29.700 -0.159 0.000 1.170 46 E HN 0.242 nan 8.360 nan 0.000 0.415 47 P HA -0.022 nan 4.420 nan 0.000 0.266 47 P C -0.271 176.918 177.300 -0.184 0.000 1.195 47 P CA -0.208 62.815 63.100 -0.128 0.000 0.768 47 P CB 0.635 32.183 31.700 -0.253 0.000 0.838 48 R N 0.743 121.121 120.500 -0.203 0.000 2.566 48 R HA 0.517 4.857 4.340 -0.001 0.000 0.388 48 R C -0.084 176.065 176.300 -0.252 0.000 0.989 48 R CA -0.333 55.635 56.100 -0.220 0.000 1.164 48 R CB 0.629 30.786 30.300 -0.239 0.000 1.459 48 R HN 0.585 nan 8.270 nan 0.000 0.553 49 A N 0.757 123.371 122.820 -0.342 0.000 2.488 49 A HA 0.574 4.894 4.320 -0.001 0.000 0.295 49 A C -2.381 174.895 177.584 -0.513 0.000 1.045 49 A CA -1.067 50.684 52.037 -0.477 0.000 0.703 49 A CB 1.863 20.386 19.000 -0.795 0.000 1.271 49 A HN -0.176 nan 8.150 nan 0.000 0.400 50 P HA -0.180 nan 4.420 nan 0.000 0.217 50 P C 1.382 178.621 177.300 -0.101 0.000 1.151 50 P CA 1.954 64.964 63.100 -0.151 0.000 0.849 50 P CB -0.064 31.619 31.700 -0.028 0.000 0.787 51 W N -1.301 120.001 121.300 0.003 0.000 2.825 51 W HA 0.095 4.754 4.660 -0.000 0.000 0.243 51 W C 1.150 177.674 176.519 0.009 0.000 1.293 51 W CA -0.003 57.344 57.345 0.003 0.000 1.403 51 W CB -1.139 28.312 29.460 -0.016 0.000 1.134 51 W HN -0.029 nan 8.180 nan 0.000 0.666 52 I N 1.186 121.627 120.570 -0.215 0.000 3.854 52 I HA 0.008 4.178 4.170 -0.001 0.000 0.312 52 I C 2.218 178.447 176.117 0.187 0.000 1.273 52 I CA 0.700 61.949 61.300 -0.085 0.000 1.298 52 I CB -0.106 37.725 38.000 -0.281 0.000 1.071 52 I HN -0.172 nan 8.210 nan 0.000 0.428 53 E N 0.527 120.798 120.200 0.117 0.000 2.110 53 E HA -0.298 4.052 4.350 -0.001 0.000 0.193 53 E C 1.808 178.525 176.600 0.194 0.000 0.988 53 E CA 1.472 57.951 56.400 0.132 0.000 0.804 53 E CB -0.221 29.469 29.700 -0.016 0.000 0.745 53 E HN 0.706 nan 8.360 nan 0.000 0.458 54 Q N 1.342 121.235 119.800 0.154 0.000 2.364 54 Q HA -0.083 4.257 4.340 -0.001 0.000 0.207 54 Q C 0.415 176.518 176.000 0.171 0.000 0.970 54 Q CA 0.580 56.470 55.803 0.146 0.000 0.888 54 Q CB -0.058 28.756 28.738 0.127 0.000 0.951 54 Q HN -0.022 nan 8.270 nan 0.000 0.469 55 E N 1.567 121.870 120.200 0.171 0.000 2.414 55 E HA 0.208 4.558 4.350 -0.001 0.000 0.263 55 E C 0.147 176.898 176.600 0.252 0.000 1.000 55 E CA 0.645 57.073 56.400 0.048 0.000 0.914 55 E CB 0.665 30.043 29.700 -0.538 0.000 0.948 55 E HN 0.392 nan 8.360 nan 0.000 0.444 56 G N 4.082 113.010 108.800 0.213 0.000 2.712 56 G HA2 0.032 3.992 3.960 -0.001 0.000 0.258 56 G HA3 0.032 3.992 3.960 -0.001 0.000 0.258 56 G C -1.536 173.604 174.900 0.398 0.000 1.241 56 G CA -0.776 44.488 45.100 0.273 0.000 0.923 56 G HN 0.513 nan 8.290 nan 0.000 0.548 57 P HA -0.066 nan 4.420 nan 0.000 0.216 57 P C 1.647 179.133 177.300 0.310 0.000 1.153 57 P CA 1.677 64.987 63.100 0.351 0.000 0.848 57 P CB 0.099 31.928 31.700 0.215 0.000 0.787 58 E N -1.277 119.060 120.200 0.229 0.000 2.268 58 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 58 E C 1.911 178.603 176.600 0.153 0.000 0.995 58 E CA 0.639 57.144 56.400 0.175 0.000 0.836 58 E CB -1.086 28.702 29.700 0.147 0.000 0.763 58 E HN 0.252 nan 8.360 nan 0.000 0.491 59 Y N 0.260 120.562 120.300 0.004 0.000 2.163 59 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 59 Y C 1.452 177.164 175.900 -0.314 0.000 1.136 59 Y CA 1.915 59.895 58.100 -0.200 0.000 1.147 59 Y CB -0.369 37.849 38.460 -0.404 0.000 0.987 59 Y HN 0.054 nan 8.280 nan 0.000 0.509 60 W N 1.003 122.470 121.300 0.279 0.000 2.363 60 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 60 W C 2.144 178.707 176.519 0.073 0.000 1.212 60 W CA 1.167 58.614 57.345 0.169 0.000 1.260 60 W CB -0.425 29.154 29.460 0.199 0.000 1.131 60 W HN 0.077 nan 8.180 nan 0.000 0.530 61 D N -0.204 120.337 120.400 0.236 0.000 2.084 61 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 61 D C 2.043 178.380 176.300 0.062 0.000 0.990 61 D CA 1.398 55.489 54.000 0.153 0.000 0.826 61 D CB -0.668 40.212 40.800 0.133 0.000 0.971 61 D HN 0.104 nan 8.370 nan 0.000 0.453 62 R N 0.675 121.171 120.500 -0.007 0.000 2.091 62 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 62 R C 1.787 178.018 176.300 -0.115 0.000 1.136 62 R CA 1.320 57.383 56.100 -0.062 0.000 0.959 62 R CB -0.010 30.247 30.300 -0.072 0.000 0.856 62 R HN 0.128 nan 8.270 nan 0.000 0.437 63 N N -0.495 118.091 118.700 -0.190 0.000 2.270 63 N HA -0.094 4.646 4.740 -0.001 0.000 0.181 63 N C 1.519 177.140 175.510 0.184 0.000 1.016 63 N CA 1.618 54.615 53.050 -0.087 0.000 0.870 63 N CB -0.145 38.207 38.487 -0.225 0.000 0.979 63 N HN 0.264 nan 8.380 nan 0.000 0.431 64 T N 1.722 116.385 114.554 0.183 0.000 2.746 64 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 64 T C 1.845 176.610 174.700 0.108 0.000 1.039 64 T CA 1.059 63.312 62.100 0.256 0.000 1.142 64 T CB -0.025 69.003 68.868 0.267 0.000 0.866 64 T HN 0.164 nan 8.240 nan 0.000 0.444 65 Q N 0.490 120.308 119.800 0.030 0.000 2.119 65 Q HA 0.099 4.439 4.340 -0.001 0.000 0.201 65 Q C 2.380 178.286 176.000 -0.156 0.000 0.972 65 Q CA 1.027 56.805 55.803 -0.041 0.000 0.847 65 Q CB -0.599 28.120 28.738 -0.033 0.000 0.903 65 Q HN 0.548 nan 8.270 nan 0.000 0.433 66 I N -0.284 120.145 120.570 -0.237 0.000 2.286 66 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 66 I C 1.687 177.412 176.117 -0.654 0.000 1.115 66 I CA 1.069 62.101 61.300 -0.447 0.000 1.392 66 I CB -0.221 37.448 38.000 -0.551 0.000 1.065 66 I HN 0.060 nan 8.210 nan 0.000 0.418 67 F N 0.873 120.579 119.950 -0.406 0.000 2.293 67 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 67 F C 2.421 177.711 175.800 -0.850 0.000 1.089 67 F CA 1.093 58.656 58.000 -0.728 0.000 1.377 67 F CB -0.415 37.880 39.000 -1.175 0.000 1.051 67 F HN -0.146 nan 8.300 nan 0.000 0.511 68 K N -0.347 119.811 120.400 -0.402 0.000 2.057 68 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 68 K C 1.971 178.449 176.600 -0.204 0.000 1.050 68 K CA 1.830 58.026 56.287 -0.151 0.000 0.935 68 K CB -0.564 31.947 32.500 0.017 0.000 0.715 68 K HN 0.160 nan 8.250 nan 0.000 0.439 69 T N 1.526 115.939 114.554 -0.235 0.000 2.788 69 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 69 T C 1.503 176.022 174.700 -0.302 0.000 1.044 69 T CA 1.241 63.208 62.100 -0.222 0.000 1.139 69 T CB -0.218 68.530 68.868 -0.200 0.000 0.867 69 T HN 0.174 nan 8.240 nan 0.000 0.454 70 N N 0.810 119.248 118.700 -0.436 0.000 2.244 70 N HA -0.044 4.696 4.740 -0.001 0.000 0.183 70 N C 2.015 177.050 175.510 -0.792 0.000 1.016 70 N CA 1.021 53.758 53.050 -0.521 0.000 0.866 70 N CB -0.721 37.460 38.487 -0.510 0.000 0.980 70 N HN 0.342 nan 8.380 nan 0.000 0.430 71 T N 1.133 115.154 114.554 -0.889 0.000 2.708 71 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 71 T C 1.776 176.293 174.700 -0.305 0.000 1.037 71 T CA 1.071 62.724 62.100 -0.744 0.000 1.146 71 T CB -0.065 68.684 68.868 -0.198 0.000 0.865 71 T HN 0.148 nan 8.240 nan 0.000 0.435 72 Q N 0.683 120.354 119.800 -0.216 0.000 2.046 72 Q HA -0.027 4.313 4.340 -0.001 0.000 0.200 72 Q C 2.705 178.642 176.000 -0.106 0.000 0.975 72 Q CA 1.464 57.198 55.803 -0.114 0.000 0.836 72 Q CB -1.184 27.498 28.738 -0.092 0.000 0.896 72 Q HN 0.482 nan 8.270 nan 0.000 0.428 73 T N 1.576 116.045 114.554 -0.141 0.000 2.684 73 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 73 T C 1.151 175.823 174.700 -0.046 0.000 1.036 73 T CA 1.635 63.681 62.100 -0.090 0.000 1.148 73 T CB -0.270 68.537 68.868 -0.103 0.000 0.863 73 T HN 0.209 nan 8.240 nan 0.000 0.436 74 D N 0.338 120.701 120.400 -0.061 0.000 2.219 74 D HA 0.028 4.668 4.640 -0.001 0.000 0.205 74 D C 2.340 178.676 176.300 0.061 0.000 0.970 74 D CA 0.619 54.655 54.000 0.059 0.000 0.851 74 D CB -0.127 40.779 40.800 0.176 0.000 0.943 74 D HN 0.260 nan 8.370 nan 0.000 0.488 75 R N 0.316 120.826 120.500 0.016 0.000 2.073 75 R HA 0.001 4.340 4.340 -0.001 0.000 0.229 75 R C 2.000 178.300 176.300 -0.000 0.000 1.120 75 R CA 0.887 57.006 56.100 0.030 0.000 0.967 75 R CB 0.052 30.364 30.300 0.020 0.000 0.862 75 R HN 0.256 nan 8.270 nan 0.000 0.436 76 E N -0.302 119.883 120.200 -0.025 0.000 2.152 76 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 76 E C 1.899 178.450 176.600 -0.082 0.000 0.983 76 E CA 0.972 57.343 56.400 -0.048 0.000 0.818 76 E CB 0.138 29.811 29.700 -0.045 0.000 0.758 76 E HN 0.187 nan 8.360 nan 0.000 0.467 77 S N 1.062 116.724 115.700 -0.063 0.000 2.368 77 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 77 S C 2.013 176.515 174.600 -0.163 0.000 1.029 77 S CA 0.660 58.792 58.200 -0.113 0.000 0.988 77 S CB -0.099 63.077 63.200 -0.041 0.000 0.838 77 S HN 0.186 nan 8.310 nan 0.000 0.462 78 L N 0.897 122.087 121.223 -0.055 0.000 2.083 78 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 78 L C 2.755 179.574 176.870 -0.085 0.000 1.083 78 L CA 1.093 55.924 54.840 -0.014 0.000 0.752 78 L CB -0.344 41.779 42.059 0.107 0.000 0.899 78 L HN 0.232 nan 8.230 nan 0.000 0.433 79 R N -0.168 120.275 120.500 -0.095 0.000 2.073 79 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 79 R C 2.114 178.270 176.300 -0.240 0.000 1.134 79 R CA 1.576 57.607 56.100 -0.115 0.000 0.952 79 R CB -0.363 29.886 30.300 -0.085 0.000 0.850 79 R HN 0.411 nan 8.270 nan 0.000 0.433 80 N N 0.786 119.277 118.700 -0.347 0.000 2.120 80 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 80 N C 1.721 176.591 175.510 -1.067 0.000 1.024 80 N CA 1.075 53.732 53.050 -0.655 0.000 0.852 80 N CB -0.301 37.804 38.487 -0.636 0.000 1.003 80 N HN 0.055 nan 8.380 nan 0.000 0.424 81 L N 1.063 121.803 121.223 -0.805 0.000 2.131 81 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 81 L C 2.406 179.034 176.870 -0.404 0.000 1.092 81 L CA 1.193 55.579 54.840 -0.757 0.000 0.759 81 L CB -0.422 41.063 42.059 -0.956 0.000 0.903 81 L HN 0.118 nan 8.230 nan 0.000 0.435 82 R N -0.858 119.479 120.500 -0.271 0.000 2.081 82 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 82 R C 2.208 178.462 176.300 -0.077 0.000 1.131 82 R CA 1.328 57.366 56.100 -0.102 0.000 0.960 82 R CB -0.565 29.705 30.300 -0.050 0.000 0.856 82 R HN 0.461 nan 8.270 nan 0.000 0.436 83 G N -0.489 108.205 108.800 -0.178 0.000 2.402 83 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 83 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 83 G C 0.898 175.777 174.900 -0.036 0.000 1.162 83 G CA 0.466 45.498 45.100 -0.113 0.000 0.777 83 G HN 0.285 nan 8.290 nan 0.000 0.539 84 Y N -0.293 119.890 120.300 -0.195 0.000 2.315 84 Y HA -0.015 4.534 4.550 -0.000 0.000 0.288 84 Y C 1.828 177.459 175.900 -0.448 0.000 1.154 84 Y CA -0.059 57.829 58.100 -0.353 0.000 1.229 84 Y CB -0.651 37.499 38.460 -0.517 0.000 0.980 84 Y HN 0.328 nan 8.280 nan 0.000 0.540 85 Y N -0.181 120.159 120.300 0.066 0.000 2.485 85 Y HA 0.176 4.726 4.550 -0.001 0.000 0.260 85 Y C 0.396 176.320 175.900 0.039 0.000 1.173 85 Y CA -0.684 57.451 58.100 0.058 0.000 1.252 85 Y CB -0.370 38.134 38.460 0.073 0.000 1.123 85 Y HN 0.078 nan 8.280 nan 0.000 0.524 86 N N 1.078 119.847 118.700 0.114 0.000 2.735 86 N HA -0.231 4.509 4.740 -0.001 0.000 0.248 86 N C -0.595 174.973 175.510 0.097 0.000 1.083 86 N CA 0.751 53.849 53.050 0.081 0.000 0.703 86 N CB -1.319 37.212 38.487 0.074 0.000 1.005 86 N HN 0.542 nan 8.380 nan 0.000 0.550 87 Q N 0.197 120.059 119.800 0.104 0.000 2.227 87 Q HA 0.438 4.778 4.340 -0.001 0.000 0.245 87 Q C 0.733 176.794 176.000 0.102 0.000 0.926 87 Q CA -0.519 55.352 55.803 0.113 0.000 0.895 87 Q CB 1.062 29.856 28.738 0.094 0.000 1.230 87 Q HN 0.399 nan 8.270 nan 0.000 0.450 88 S N 0.095 115.867 115.700 0.120 0.000 2.614 88 S HA 0.063 4.533 4.470 -0.001 0.000 0.265 88 S C 0.585 175.249 174.600 0.108 0.000 1.303 88 S CA -0.493 57.763 58.200 0.092 0.000 1.000 88 S CB 0.986 64.230 63.200 0.073 0.000 0.935 88 S HN 0.730 nan 8.310 nan 0.000 0.551 89 E N 0.311 120.554 120.200 0.073 0.000 2.482 89 E HA 0.044 4.393 4.350 -0.001 0.000 0.196 89 E C 1.855 178.492 176.600 0.062 0.000 1.047 89 E CA 0.508 56.949 56.400 0.068 0.000 0.869 89 E CB -0.231 29.494 29.700 0.042 0.000 0.836 89 E HN 0.789 nan 8.360 nan 0.000 0.520 90 A N 0.815 123.668 122.820 0.055 0.000 1.975 90 A HA 0.126 4.446 4.320 -0.001 0.000 0.215 90 A C 1.413 178.999 177.584 0.004 0.000 1.170 90 A CA 0.762 52.816 52.037 0.028 0.000 0.656 90 A CB -0.152 18.861 19.000 0.022 0.000 0.821 90 A HN 0.224 nan 8.150 nan 0.000 0.449 91 G N -0.739 108.067 108.800 0.009 0.000 2.537 91 G HA2 0.418 4.377 3.960 -0.001 0.000 0.273 91 G HA3 0.418 4.377 3.960 -0.001 0.000 0.273 91 G C -0.156 174.581 174.900 -0.270 0.000 1.189 91 G CA 0.196 45.217 45.100 -0.131 0.000 0.881 91 G HN 0.200 nan 8.290 nan 0.000 0.535 92 S N -0.107 115.350 115.700 -0.404 0.000 2.508 92 S HA 0.565 5.035 4.470 -0.001 0.000 0.284 92 S C -0.625 173.594 174.600 -0.635 0.000 1.192 92 S CA -0.716 57.285 58.200 -0.332 0.000 1.070 92 S CB 0.230 63.320 63.200 -0.184 0.000 1.004 92 S HN 0.575 nan 8.310 nan 0.000 0.493 93 H N 1.443 120.494 119.070 -0.032 0.000 2.980 93 H HA 0.417 4.972 4.556 -0.001 0.000 0.367 93 H C -0.927 174.359 175.328 -0.070 0.000 1.206 93 H CA -0.617 55.362 56.048 -0.114 0.000 1.126 93 H CB 1.801 31.505 29.762 -0.098 0.000 1.838 93 H HN 0.475 nan 8.280 nan 0.000 0.552 94 T N 2.540 117.078 114.554 -0.028 0.000 2.812 94 T HA 0.320 4.670 4.350 -0.001 0.000 0.282 94 T C -0.137 174.618 174.700 0.093 0.000 0.990 94 T CA -0.681 61.438 62.100 0.031 0.000 0.960 94 T CB 1.282 70.146 68.868 -0.006 0.000 0.948 94 T HN 0.203 nan 8.240 nan 0.000 0.438 95 L N 3.704 125.057 121.223 0.217 0.000 2.305 95 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 95 L C -0.660 176.368 176.870 0.264 0.000 1.013 95 L CA -0.525 54.495 54.840 0.301 0.000 0.819 95 L CB 1.449 43.700 42.059 0.319 0.000 1.227 95 L HN 0.700 nan 8.230 nan 0.000 0.417 96 Q N 2.507 122.458 119.800 0.252 0.000 2.348 96 Q HA 0.629 4.968 4.340 -0.001 0.000 0.271 96 Q C -1.074 175.021 176.000 0.159 0.000 1.067 96 Q CA -0.703 55.217 55.803 0.195 0.000 0.839 96 Q CB 2.660 31.490 28.738 0.153 0.000 1.354 96 Q HN 0.727 nan 8.270 nan 0.000 0.447 97 S N 0.924 116.657 115.700 0.055 0.000 2.541 97 S HA 0.755 5.224 4.470 -0.001 0.000 0.271 97 S C -0.854 173.717 174.600 -0.048 0.000 1.133 97 S CA -0.930 57.165 58.200 -0.176 0.000 0.876 97 S CB 1.333 64.192 63.200 -0.568 0.000 1.105 97 S HN 0.541 nan 8.310 nan 0.000 0.470 98 M N 2.668 122.225 119.600 -0.072 0.000 2.263 98 M HA 0.542 5.022 4.480 -0.001 0.000 0.295 98 M C -1.862 174.441 176.300 0.005 0.000 1.028 98 M CA -0.492 54.701 55.300 -0.177 0.000 0.921 98 M CB 2.135 34.650 32.600 -0.142 0.000 1.601 98 M HN 0.950 nan 8.290 nan 0.000 0.440 99 Y N 0.278 120.540 120.300 -0.064 0.000 2.544 99 Y HA 0.990 5.540 4.550 -0.001 0.000 0.342 99 Y C -0.424 175.593 175.900 0.194 0.000 1.062 99 Y CA -0.904 57.256 58.100 0.099 0.000 1.023 99 Y CB 1.686 40.205 38.460 0.098 0.000 1.308 99 Y HN 0.865 nan 8.280 nan 0.000 0.457 100 G N -0.255 108.820 108.800 0.459 0.000 2.341 100 G HA2 0.443 4.402 3.960 -0.001 0.000 0.293 100 G HA3 0.443 4.402 3.960 -0.001 0.000 0.293 100 G C -1.493 173.622 174.900 0.358 0.000 1.298 100 G CA -0.449 44.893 45.100 0.403 0.000 0.868 100 G HN 1.577 nan 8.290 nan 0.000 0.540 101 C N -1.055 118.415 119.300 0.283 0.000 2.971 101 C HA 0.945 5.405 4.460 -0.001 0.000 0.310 101 C C -1.244 173.872 174.990 0.211 0.000 1.285 101 C CA -1.202 57.958 59.018 0.236 0.000 1.593 101 C CB 1.874 29.696 27.740 0.137 0.000 2.076 101 C HN 0.735 nan 8.230 nan 0.000 0.472 102 D N 1.062 121.572 120.400 0.184 0.000 2.498 102 D HA 0.626 5.266 4.640 -0.001 0.000 0.247 102 D C -0.360 176.001 176.300 0.102 0.000 1.070 102 D CA -0.015 54.074 54.000 0.147 0.000 0.842 102 D CB 2.126 43.020 40.800 0.155 0.000 1.361 102 D HN 0.897 nan 8.370 nan 0.000 0.484 103 V N -1.169 118.804 119.914 0.097 0.000 2.864 103 V HA 0.951 5.071 4.120 -0.001 0.000 0.314 103 V C 0.555 176.684 176.094 0.058 0.000 1.073 103 V CA -0.810 61.534 62.300 0.072 0.000 0.956 103 V CB 1.620 33.490 31.823 0.078 0.000 1.023 103 V HN 0.482 nan 8.190 nan 0.000 0.435 104 G N 1.692 110.513 108.800 0.036 0.000 2.588 104 G HA2 0.518 4.477 3.960 -0.001 0.000 0.281 104 G HA3 0.518 4.477 3.960 -0.001 0.000 0.281 104 G C -1.769 173.153 174.900 0.037 0.000 1.236 104 G CA -1.163 43.948 45.100 0.019 0.000 0.969 104 G HN 0.652 nan 8.290 nan 0.000 0.504 105 P HA -0.084 nan 4.420 nan 0.000 0.218 105 P C 1.200 178.529 177.300 0.048 0.000 1.148 105 P CA 1.465 64.591 63.100 0.044 0.000 0.822 105 P CB 0.179 31.888 31.700 0.015 0.000 0.784 106 D N -1.897 118.519 120.400 0.026 0.000 2.349 106 D HA 0.044 4.683 4.640 -0.001 0.000 0.224 106 D C 1.340 177.646 176.300 0.012 0.000 1.029 106 D CA 0.721 54.729 54.000 0.014 0.000 0.879 106 D CB -0.949 39.853 40.800 0.004 0.000 0.906 106 D HN 0.208 nan 8.370 nan 0.000 0.528 107 G N 0.685 109.501 108.800 0.028 0.000 2.143 107 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.249 107 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.249 107 G C 0.148 175.052 174.900 0.006 0.000 0.981 107 G CA -0.131 44.981 45.100 0.020 0.000 0.665 107 G HN 0.425 nan 8.290 nan 0.000 0.528 108 R N -0.554 119.949 120.500 0.006 0.000 2.410 108 R HA 0.487 4.827 4.340 -0.001 0.000 0.288 108 R C 0.559 176.862 176.300 0.005 0.000 1.051 108 R CA -0.936 55.162 56.100 -0.003 0.000 1.021 108 R CB 1.124 31.421 30.300 -0.006 0.000 1.032 108 R HN 0.267 nan 8.270 nan 0.000 0.481 109 L N 4.066 125.288 121.223 -0.001 0.000 2.660 109 L HA -0.090 4.250 4.340 -0.001 0.000 0.272 109 L C 0.607 177.482 176.870 0.007 0.000 1.194 109 L CA 0.831 55.674 54.840 0.006 0.000 0.945 109 L CB 0.238 42.293 42.059 -0.008 0.000 1.212 109 L HN 0.704 nan 8.230 nan 0.000 0.490 110 L N 4.870 126.106 121.223 0.022 0.000 2.168 110 L HA 0.198 4.537 4.340 -0.001 0.000 0.203 110 L C 0.814 177.688 176.870 0.006 0.000 1.078 110 L CA 0.506 55.356 54.840 0.017 0.000 0.780 110 L CB -0.163 41.915 42.059 0.032 0.000 0.939 110 L HN 0.843 nan 8.230 nan 0.000 0.451 111 R N -1.166 119.343 120.500 0.016 0.000 2.739 111 R HA 0.475 4.814 4.340 -0.001 0.000 0.266 111 R C -1.117 175.163 176.300 -0.033 0.000 1.044 111 R CA -0.467 55.608 56.100 -0.041 0.000 0.885 111 R CB 0.514 30.759 30.300 -0.093 0.000 1.260 111 R HN -0.100 nan 8.270 nan 0.000 0.477 112 G N 1.035 109.766 108.800 -0.115 0.000 2.441 112 G HA2 0.646 4.605 3.960 -0.001 0.000 0.334 112 G HA3 0.646 4.605 3.960 -0.001 0.000 0.334 112 G C -1.187 173.586 174.900 -0.213 0.000 1.161 112 G CA -0.547 44.533 45.100 -0.033 0.000 0.935 112 G HN 0.562 nan 8.290 nan 0.000 0.488 113 H N 0.166 119.312 119.070 0.126 0.000 2.806 113 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 113 H C -1.196 174.253 175.328 0.202 0.000 1.136 113 H CA -0.711 55.420 56.048 0.139 0.000 1.178 113 H CB 2.741 32.575 29.762 0.119 0.000 1.718 113 H HN 0.511 nan 8.280 nan 0.000 0.540 114 N N 2.378 121.275 118.700 0.328 0.000 2.932 114 N HA 0.029 4.769 4.740 -0.001 0.000 0.242 114 N C -1.537 174.227 175.510 0.424 0.000 1.351 114 N CA -0.369 52.891 53.050 0.350 0.000 0.785 114 N CB 1.114 39.794 38.487 0.321 0.000 1.501 114 N HN 0.722 nan 8.380 nan 0.000 0.584 115 Q N 1.098 121.093 119.800 0.325 0.000 2.484 115 Q HA 0.588 4.927 4.340 -0.001 0.000 0.285 115 Q C -1.394 174.753 176.000 0.246 0.000 1.097 115 Q CA -0.797 55.252 55.803 0.411 0.000 0.802 115 Q CB 2.106 31.045 28.738 0.336 0.000 1.444 115 Q HN 0.296 nan 8.270 nan 0.000 0.429 116 Y N -0.649 119.874 120.300 0.372 0.000 2.545 116 Y HA 0.794 5.343 4.550 -0.000 0.000 0.348 116 Y C -0.776 175.324 175.900 0.333 0.000 1.002 116 Y CA -0.752 57.557 58.100 0.348 0.000 1.039 116 Y CB 2.866 41.556 38.460 0.383 0.000 1.271 116 Y HN 0.897 nan 8.280 nan 0.000 0.467 117 A N 1.688 124.765 122.820 0.430 0.000 2.422 117 A HA 0.646 4.966 4.320 -0.001 0.000 0.302 117 A C -2.464 175.317 177.584 0.327 0.000 1.041 117 A CA -0.658 51.589 52.037 0.350 0.000 0.708 117 A CB 0.930 20.073 19.000 0.237 0.000 1.257 117 A HN 0.643 nan 8.150 nan 0.000 0.414 118 Y N 1.884 122.267 120.300 0.138 0.000 2.328 118 Y HA 0.435 4.985 4.550 -0.001 0.000 0.337 118 Y C -0.091 175.815 175.900 0.010 0.000 0.966 118 Y CA -0.662 57.450 58.100 0.020 0.000 1.136 118 Y CB 0.969 39.366 38.460 -0.104 0.000 1.170 118 Y HN 0.884 nan 8.280 nan 0.000 0.470 119 D N 4.519 124.671 120.400 -0.413 0.000 2.772 119 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 119 D C 1.176 177.406 176.300 -0.116 0.000 1.143 119 D CA 1.844 55.650 54.000 -0.324 0.000 0.700 119 D CB -1.210 39.315 40.800 -0.460 0.000 1.076 119 D HN 1.238 nan 8.370 nan 0.000 0.430 120 G N -0.845 107.938 108.800 -0.029 0.000 2.179 120 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 120 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 120 G C 0.277 175.211 174.900 0.057 0.000 0.977 120 G CA 0.775 45.887 45.100 0.020 0.000 0.641 120 G HN 0.486 nan 8.290 nan 0.000 0.533 121 K N 0.950 121.399 120.400 0.082 0.000 2.207 121 K HA 0.368 4.688 4.320 -0.001 0.000 0.255 121 K C -0.531 176.189 176.600 0.200 0.000 0.941 121 K CA -0.942 55.417 56.287 0.120 0.000 0.825 121 K CB 1.332 33.897 32.500 0.108 0.000 1.119 121 K HN 0.133 nan 8.250 nan 0.000 0.430 122 D N 1.630 122.145 120.400 0.192 0.000 2.488 122 D HA -0.092 4.547 4.640 -0.001 0.000 0.238 122 D C -0.007 176.479 176.300 0.310 0.000 1.138 122 D CA 0.947 55.091 54.000 0.240 0.000 0.873 122 D CB 0.647 41.558 40.800 0.185 0.000 1.183 122 D HN 0.556 nan 8.370 nan 0.000 0.458 123 Y N 2.963 123.397 120.300 0.223 0.000 2.697 123 Y HA 0.358 4.908 4.550 -0.000 0.000 0.268 123 Y C 0.145 176.140 175.900 0.159 0.000 1.092 123 Y CA 0.094 58.316 58.100 0.205 0.000 1.304 123 Y CB 0.856 39.459 38.460 0.240 0.000 1.446 123 Y HN 0.392 nan 8.280 nan 0.000 0.491 124 I N 0.584 121.335 120.570 0.302 0.000 2.841 124 I HA 0.640 4.810 4.170 -0.001 0.000 0.298 124 I C -1.926 174.476 176.117 0.476 0.000 1.304 124 I CA -1.011 60.416 61.300 0.211 0.000 1.019 124 I CB 2.123 40.117 38.000 -0.010 0.000 1.282 124 I HN 0.129 nan 8.210 nan 0.000 0.432 125 A N 5.693 128.814 122.820 0.501 0.000 2.520 125 A HA 0.654 4.973 4.320 -0.001 0.000 0.298 125 A C -1.836 176.070 177.584 0.536 0.000 1.051 125 A CA -0.514 51.842 52.037 0.533 0.000 0.690 125 A CB 1.739 20.941 19.000 0.338 0.000 1.281 125 A HN 0.618 nan 8.150 nan 0.000 0.402 126 L N 2.070 123.521 121.223 0.380 0.000 2.360 126 L HA 0.324 4.663 4.340 -0.001 0.000 0.276 126 L C 0.035 176.855 176.870 -0.082 0.000 1.121 126 L CA -0.098 54.648 54.840 -0.157 0.000 0.845 126 L CB 0.021 41.912 42.059 -0.279 0.000 1.143 126 L HN 0.694 nan 8.230 nan 0.000 0.452 127 N N 3.139 121.745 118.700 -0.156 0.000 2.371 127 N HA -0.035 4.704 4.740 -0.001 0.000 0.243 127 N C 0.776 176.214 175.510 -0.120 0.000 1.287 127 N CA -0.006 52.991 53.050 -0.089 0.000 0.911 127 N CB 0.403 38.841 38.487 -0.081 0.000 1.142 127 N HN 0.729 nan 8.380 nan 0.000 0.451 128 E N 0.203 120.347 120.200 -0.093 0.000 2.209 128 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 128 E C 0.330 176.867 176.600 -0.105 0.000 0.993 128 E CA 1.217 57.550 56.400 -0.111 0.000 0.819 128 E CB 0.073 29.721 29.700 -0.087 0.000 0.745 128 E HN 0.570 nan 8.360 nan 0.000 0.477 129 D N 0.246 120.587 120.400 -0.099 0.000 2.350 129 D HA -0.197 4.443 4.640 -0.001 0.000 0.216 129 D C 1.060 177.291 176.300 -0.116 0.000 0.968 129 D CA 0.535 54.479 54.000 -0.093 0.000 0.894 129 D CB -0.364 40.387 40.800 -0.082 0.000 0.909 129 D HN 0.379 nan 8.370 nan 0.000 0.520 130 L N -1.411 119.718 121.223 -0.157 0.000 4.040 130 L HA -0.275 4.065 4.340 -0.001 0.000 0.410 130 L C 1.043 177.782 176.870 -0.218 0.000 1.187 130 L CA 0.415 55.144 54.840 -0.186 0.000 0.956 130 L CB -1.346 40.643 42.059 -0.117 0.000 2.022 130 L HN 0.246 nan 8.230 nan 0.000 0.897 131 R N -1.267 119.084 120.500 -0.248 0.000 2.635 131 R HA 0.195 4.534 4.340 -0.001 0.000 0.241 131 R C 0.740 176.870 176.300 -0.282 0.000 0.941 131 R CA 0.868 56.836 56.100 -0.219 0.000 1.014 131 R CB 1.172 31.402 30.300 -0.117 0.000 1.517 131 R HN 0.451 nan 8.270 nan 0.000 0.594 132 S N -0.778 114.718 115.700 -0.340 0.000 2.671 132 S HA 0.641 5.111 4.470 -0.001 0.000 0.299 132 S C -1.173 173.173 174.600 -0.423 0.000 1.116 132 S CA -0.840 57.196 58.200 -0.274 0.000 0.912 132 S CB 1.553 64.707 63.200 -0.076 0.000 1.130 132 S HN 0.177 nan 8.310 nan 0.000 0.501 133 W N -0.145 121.199 121.300 0.075 0.000 2.781 133 W HA 0.623 5.283 4.660 -0.001 0.000 0.345 133 W C -0.678 175.872 176.519 0.052 0.000 1.085 133 W CA -0.608 56.793 57.345 0.094 0.000 1.198 133 W CB 2.029 31.566 29.460 0.129 0.000 1.423 133 W HN 0.571 nan 8.180 nan 0.000 0.532 134 T N 2.241 116.984 114.554 0.315 0.000 2.815 134 T HA 0.639 4.988 4.350 -0.001 0.000 0.289 134 T C -0.402 174.381 174.700 0.138 0.000 1.000 134 T CA -0.467 61.737 62.100 0.173 0.000 0.958 134 T CB 0.756 69.703 68.868 0.131 0.000 0.944 134 T HN 0.498 nan 8.240 nan 0.000 0.442 135 A N 2.089 124.930 122.820 0.035 0.000 2.301 135 A HA 0.772 5.092 4.320 -0.001 0.000 0.312 135 A C 1.289 178.820 177.584 -0.088 0.000 1.182 135 A CA -0.586 51.386 52.037 -0.109 0.000 0.826 135 A CB 0.590 19.470 19.000 -0.201 0.000 1.134 135 A HN 0.944 nan 8.150 nan 0.000 0.501 136 A N 1.868 124.620 122.820 -0.113 0.000 2.067 136 A HA 0.346 4.666 4.320 -0.001 0.000 0.217 136 A C 0.605 178.173 177.584 -0.026 0.000 1.156 136 A CA 1.631 53.652 52.037 -0.027 0.000 0.683 136 A CB -0.361 18.663 19.000 0.041 0.000 0.808 136 A HN 0.965 nan 8.150 nan 0.000 0.455 137 D N -4.805 115.542 120.400 -0.089 0.000 2.838 137 D HA 0.214 4.854 4.640 -0.001 0.000 0.334 137 D C 0.638 176.852 176.300 -0.143 0.000 1.315 137 D CA 0.317 54.285 54.000 -0.053 0.000 0.917 137 D CB -0.244 40.595 40.800 0.064 0.000 1.435 137 D HN -0.052 nan 8.370 nan 0.000 0.517 138 T N -3.054 111.423 114.554 -0.127 0.000 2.915 138 T HA 0.067 4.417 4.350 -0.001 0.000 0.269 138 T C 1.846 176.354 174.700 -0.320 0.000 1.071 138 T CA 1.246 63.230 62.100 -0.194 0.000 1.132 138 T CB -0.581 68.201 68.868 -0.143 0.000 0.878 138 T HN 0.570 nan 8.240 nan 0.000 0.479 139 A N 1.830 124.428 122.820 -0.370 0.000 1.897 139 A HA 0.441 4.761 4.320 -0.001 0.000 0.215 139 A C 2.791 180.046 177.584 -0.548 0.000 1.181 139 A CA 1.471 53.182 52.037 -0.544 0.000 0.620 139 A CB -1.302 17.239 19.000 -0.765 0.000 0.821 139 A HN 0.679 nan 8.150 nan 0.000 0.443 140 A N -0.620 121.838 122.820 -0.605 0.000 1.969 140 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 140 A C 2.055 179.268 177.584 -0.619 0.000 1.169 140 A CA 1.544 52.994 52.037 -0.977 0.000 0.635 140 A CB -0.535 17.794 19.000 -1.118 0.000 0.810 140 A HN 0.654 nan 8.150 nan 0.000 0.445 141 Q N -0.608 118.923 119.800 -0.449 0.000 2.170 141 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 141 Q C 1.826 177.590 176.000 -0.392 0.000 0.976 141 Q CA 1.117 56.715 55.803 -0.342 0.000 0.858 141 Q CB -0.254 28.336 28.738 -0.246 0.000 0.907 141 Q HN 0.606 nan 8.270 nan 0.000 0.433 142 I N 0.269 120.527 120.570 -0.520 0.000 2.202 142 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 142 I C 2.153 177.940 176.117 -0.551 0.000 1.091 142 I CA 1.464 62.423 61.300 -0.569 0.000 1.368 142 I CB -1.503 35.938 38.000 -0.933 0.000 1.058 142 I HN 0.164 nan 8.210 nan 0.000 0.410 143 T N 0.546 114.718 114.554 -0.635 0.000 2.720 143 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 143 T C 1.875 176.033 174.700 -0.904 0.000 1.037 143 T CA 1.641 63.266 62.100 -0.791 0.000 1.144 143 T CB -0.230 68.148 68.868 -0.818 0.000 0.864 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 Q N 0.734 120.133 119.800 -0.667 0.000 2.061 144 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 144 Q C 2.479 178.316 176.000 -0.271 0.000 0.984 144 Q CA 1.422 56.936 55.803 -0.482 0.000 0.846 144 Q CB -0.040 28.544 28.738 -0.257 0.000 0.902 144 Q HN 0.462 nan 8.270 nan 0.000 0.421 145 R N 0.153 120.512 120.500 -0.236 0.000 2.091 145 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 145 R C 2.410 178.649 176.300 -0.101 0.000 1.136 145 R CA 1.775 57.794 56.100 -0.134 0.000 0.959 145 R CB -0.140 30.074 30.300 -0.144 0.000 0.856 145 R HN 0.213 nan 8.270 nan 0.000 0.437 146 K N -0.580 119.719 120.400 -0.169 0.000 2.057 146 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 146 K C 1.865 178.524 176.600 0.099 0.000 1.050 146 K CA 1.180 57.425 56.287 -0.069 0.000 0.935 146 K CB -0.069 32.355 32.500 -0.127 0.000 0.715 146 K HN 0.208 nan 8.250 nan 0.000 0.439 147 W N 1.889 123.052 121.300 -0.228 0.000 2.388 147 W HA -0.059 4.601 4.660 -0.001 0.000 0.294 147 W C 1.809 178.318 176.519 -0.016 0.000 1.212 147 W CA 0.582 57.793 57.345 -0.224 0.000 1.271 147 W CB -0.694 28.379 29.460 -0.645 0.000 1.126 147 W HN 0.198 nan 8.180 nan 0.000 0.535 148 E N -0.097 120.238 120.200 0.225 0.000 2.051 148 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 148 E C 2.347 179.030 176.600 0.139 0.000 0.991 148 E CA 1.577 58.110 56.400 0.221 0.000 0.799 148 E CB -0.440 29.357 29.700 0.161 0.000 0.748 148 E HN 0.100 nan 8.360 nan 0.000 0.449 149 A N 1.262 124.137 122.820 0.092 0.000 1.902 149 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 149 A C 2.271 179.895 177.584 0.066 0.000 1.181 149 A CA 1.731 53.805 52.037 0.061 0.000 0.623 149 A CB -0.497 18.523 19.000 0.033 0.000 0.818 149 A HN 0.285 nan 8.150 nan 0.000 0.443 150 A N -1.717 121.155 122.820 0.087 0.000 2.238 150 A HA 0.294 4.614 4.320 -0.001 0.000 0.208 150 A C 1.017 178.636 177.584 0.058 0.000 1.177 150 A CA 0.381 52.456 52.037 0.064 0.000 0.804 150 A CB -0.342 18.698 19.000 0.067 0.000 0.823 150 A HN 0.477 nan 8.150 nan 0.000 0.482 151 R N -1.486 119.071 120.500 0.095 0.000 3.264 151 R HA -0.151 4.189 4.340 -0.001 0.000 0.251 151 R C 0.533 176.878 176.300 0.075 0.000 0.971 151 R CA 0.409 56.566 56.100 0.096 0.000 0.658 151 R CB -2.248 28.085 30.300 0.055 0.000 1.095 151 R HN 0.321 nan 8.270 nan 0.000 0.443 152 V N -0.246 119.729 119.914 0.102 0.000 2.379 152 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 152 V C 2.571 178.724 176.094 0.098 0.000 1.044 152 V CA 2.194 64.488 62.300 -0.011 0.000 1.036 152 V CB -0.307 31.302 31.823 -0.358 0.000 0.664 152 V HN 0.721 nan 8.190 nan 0.000 0.453 153 A N -0.073 122.914 122.820 0.279 0.000 1.948 153 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 153 A C 2.094 179.660 177.584 -0.030 0.000 1.177 153 A CA 2.241 54.298 52.037 0.034 0.000 0.636 153 A CB -0.492 18.415 19.000 -0.155 0.000 0.815 153 A HN 0.581 nan 8.150 nan 0.000 0.449 154 E N -0.522 119.681 120.200 0.005 0.000 2.110 154 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 154 E C 2.364 178.959 176.600 -0.008 0.000 0.988 154 E CA 1.310 57.705 56.400 -0.008 0.000 0.804 154 E CB -0.075 29.627 29.700 0.003 0.000 0.745 154 E HN 0.578 nan 8.360 nan 0.000 0.458 155 Q N 0.456 120.249 119.800 -0.012 0.000 2.049 155 Q HA -0.129 4.210 4.340 -0.001 0.000 0.198 155 Q C 1.654 177.658 176.000 0.006 0.000 0.971 155 Q CA 1.159 56.951 55.803 -0.019 0.000 0.833 155 Q CB -0.248 28.453 28.738 -0.062 0.000 0.896 155 Q HN 0.326 nan 8.270 nan 0.000 0.434 156 D N 0.455 120.849 120.400 -0.010 0.000 2.117 156 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 156 D C 1.923 178.269 176.300 0.078 0.000 0.987 156 D CA 0.883 54.902 54.000 0.031 0.000 0.829 156 D CB -0.209 40.596 40.800 0.007 0.000 0.961 156 D HN 0.186 nan 8.370 nan 0.000 0.460 157 R N 0.772 121.276 120.500 0.007 0.000 2.083 157 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 157 R C 2.107 178.415 176.300 0.015 0.000 1.137 157 R CA 1.561 57.657 56.100 -0.006 0.000 0.951 157 R CB -0.188 30.086 30.300 -0.043 0.000 0.851 157 R HN 0.104 nan 8.270 nan 0.000 0.434 158 A N -0.004 122.831 122.820 0.024 0.000 1.933 158 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 158 A C 1.993 179.605 177.584 0.047 0.000 1.175 158 A CA 1.375 53.426 52.037 0.023 0.000 0.628 158 A CB -0.780 18.234 19.000 0.023 0.000 0.814 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 Y N 0.411 120.706 120.300 -0.009 0.000 2.184 159 Y HA -0.063 4.487 4.550 -0.001 0.000 0.290 159 Y C 1.855 177.790 175.900 0.059 0.000 1.129 159 Y CA 1.750 59.863 58.100 0.020 0.000 1.144 159 Y CB -0.300 38.154 38.460 -0.011 0.000 0.995 159 Y HN 0.184 nan 8.280 nan 0.000 0.513 160 L N 0.109 121.318 121.223 -0.024 0.000 2.141 160 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 160 L C 2.196 179.009 176.870 -0.096 0.000 1.094 160 L CA 1.625 56.423 54.840 -0.070 0.000 0.763 160 L CB -0.439 41.672 42.059 0.087 0.000 0.908 160 L HN 0.278 nan 8.230 nan 0.000 0.437 161 E N -0.464 119.693 120.200 -0.071 0.000 2.250 161 E HA -0.009 4.341 4.350 -0.001 0.000 0.192 161 E C 1.807 178.357 176.600 -0.084 0.000 0.986 161 E CA 0.640 57.003 56.400 -0.062 0.000 0.849 161 E CB 0.193 29.867 29.700 -0.044 0.000 0.797 161 E HN 0.529 nan 8.360 nan 0.000 0.482 162 G N 0.589 109.325 108.800 -0.106 0.000 2.529 162 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.220 162 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.220 162 G C 1.401 176.207 174.900 -0.156 0.000 1.976 162 G CA 0.473 45.506 45.100 -0.110 0.000 0.789 162 G HN 0.033 nan 8.290 nan 0.000 0.695 163 T N 0.538 115.002 114.554 -0.150 0.000 2.649 163 T HA -0.298 4.052 4.350 -0.001 0.000 0.268 163 T C 2.291 176.924 174.700 -0.111 0.000 1.036 163 T CA 1.739 63.776 62.100 -0.106 0.000 1.157 163 T CB -0.777 68.136 68.868 0.075 0.000 0.861 163 T HN 0.366 nan 8.240 nan 0.000 0.445 164 C N 0.990 120.045 119.300 -0.409 0.000 2.432 164 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 164 C C 2.818 177.791 174.990 -0.028 0.000 1.249 164 C CA 0.645 59.529 59.018 -0.223 0.000 1.725 164 C CB -1.244 26.256 27.740 -0.400 0.000 2.028 164 C HN 0.424 nan 8.230 nan 0.000 0.477 165 V N 0.836 120.698 119.914 -0.086 0.000 2.427 165 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 165 V C 2.372 178.408 176.094 -0.096 0.000 1.051 165 V CA 2.365 64.632 62.300 -0.055 0.000 1.048 165 V CB -0.794 30.994 31.823 -0.059 0.000 0.666 165 V HN 0.613 nan 8.190 nan 0.000 0.456 166 E N -1.121 118.980 120.200 -0.165 0.000 2.072 166 E HA -0.234 4.116 4.350 -0.001 0.000 0.191 166 E C 2.061 178.444 176.600 -0.363 0.000 0.985 166 E CA 1.643 57.877 56.400 -0.277 0.000 0.801 166 E CB -0.224 29.257 29.700 -0.366 0.000 0.750 166 E HN 0.705 nan 8.360 nan 0.000 0.452 167 W N 0.751 121.904 121.300 -0.245 0.000 2.381 167 W HA -0.136 4.524 4.660 -0.001 0.000 0.301 167 W C 2.220 178.282 176.519 -0.762 0.000 1.205 167 W CA -0.017 57.012 57.345 -0.527 0.000 1.285 167 W CB -0.279 28.959 29.460 -0.370 0.000 1.133 167 W HN 0.123 nan 8.180 nan 0.000 0.521 168 L N 1.174 122.329 121.223 -0.113 0.000 2.042 168 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 168 L C 2.269 179.071 176.870 -0.113 0.000 1.076 168 L CA 1.897 56.713 54.840 -0.040 0.000 0.749 168 L CB -0.857 41.249 42.059 0.079 0.000 0.893 168 L HN -0.052 nan 8.230 nan 0.000 0.432 169 R N -0.916 119.505 120.500 -0.132 0.000 2.096 169 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 169 R C 2.435 178.645 176.300 -0.149 0.000 1.127 169 R CA 1.483 57.505 56.100 -0.130 0.000 0.968 169 R CB -0.380 29.848 30.300 -0.119 0.000 0.861 169 R HN 0.415 nan 8.270 nan 0.000 0.440 170 R N 0.027 120.412 120.500 -0.192 0.000 2.073 170 R HA -0.140 4.200 4.340 -0.001 0.000 0.229 170 R C 1.753 178.047 176.300 -0.010 0.000 1.120 170 R CA 1.322 57.348 56.100 -0.123 0.000 0.967 170 R CB -0.149 30.060 30.300 -0.152 0.000 0.862 170 R HN 0.150 nan 8.270 nan 0.000 0.436 171 Y N 1.118 121.405 120.300 -0.021 0.000 2.181 171 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 171 Y C 2.185 177.773 175.900 -0.520 0.000 1.146 171 Y CA 0.816 58.783 58.100 -0.221 0.000 1.164 171 Y CB -0.763 37.535 38.460 -0.271 0.000 0.982 171 Y HN 0.056 nan 8.280 nan 0.000 0.515 172 L N -0.381 120.691 121.223 -0.253 0.000 2.083 172 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 172 L C 2.461 179.160 176.870 -0.284 0.000 1.083 172 L CA 1.739 56.363 54.840 -0.361 0.000 0.752 172 L CB -0.374 41.483 42.059 -0.336 0.000 0.899 172 L HN 0.139 nan 8.230 nan 0.000 0.433 173 E N 0.687 120.779 120.200 -0.180 0.000 2.046 173 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 173 E C 1.767 178.308 176.600 -0.099 0.000 0.982 173 E CA 1.502 57.832 56.400 -0.117 0.000 0.800 173 E CB -0.117 29.538 29.700 -0.075 0.000 0.756 173 E HN 0.435 nan 8.360 nan 0.000 0.449 174 N N -1.047 117.610 118.700 -0.071 0.000 2.381 174 N HA -0.035 4.705 4.740 -0.001 0.000 0.182 174 N C 0.785 176.260 175.510 -0.059 0.000 1.025 174 N CA 0.793 53.847 53.050 0.006 0.000 0.888 174 N CB 0.101 38.684 38.487 0.160 0.000 0.965 174 N HN 0.179 nan 8.380 nan 0.000 0.438 175 G N 0.899 109.482 108.800 -0.361 0.000 4.144 175 G HA2 0.042 4.002 3.960 -0.001 0.000 0.297 175 G HA3 0.042 4.002 3.960 -0.001 0.000 0.297 175 G C 0.866 175.520 174.900 -0.410 0.000 1.090 175 G CA -0.445 44.321 45.100 -0.557 0.000 0.870 175 G HN 0.218 nan 8.290 nan 0.000 0.532 176 K N -0.168 120.087 120.400 -0.241 0.000 2.152 176 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 176 K C 1.043 177.581 176.600 -0.103 0.000 1.048 176 K CA 1.383 57.569 56.287 -0.168 0.000 0.933 176 K CB 0.023 32.457 32.500 -0.110 0.000 0.721 176 K HN 0.001 nan 8.250 nan 0.000 0.447 177 D N 0.987 121.343 120.400 -0.074 0.000 2.218 177 D HA -0.112 4.527 4.640 -0.001 0.000 0.204 177 D C 1.829 178.107 176.300 -0.037 0.000 0.976 177 D CA 1.945 55.925 54.000 -0.033 0.000 0.853 177 D CB 0.063 40.858 40.800 -0.009 0.000 0.939 177 D HN 0.647 nan 8.370 nan 0.000 0.481 178 T N -2.601 111.910 114.554 -0.072 0.000 3.098 178 T HA 0.149 4.499 4.350 -0.001 0.000 0.246 178 T C 2.209 176.839 174.700 -0.115 0.000 0.983 178 T CA -0.277 61.767 62.100 -0.093 0.000 1.094 178 T CB -0.464 68.366 68.868 -0.065 0.000 1.035 178 T HN 0.015 nan 8.240 nan 0.000 0.456 179 L N 1.071 122.199 121.223 -0.158 0.000 2.083 179 L HA 0.039 4.378 4.340 -0.001 0.000 0.209 179 L C 2.439 179.329 176.870 0.033 0.000 1.083 179 L CA 1.312 56.091 54.840 -0.101 0.000 0.752 179 L CB -0.518 41.328 42.059 -0.354 0.000 0.899 179 L HN 0.301 nan 8.230 nan 0.000 0.433 180 E N 0.153 120.341 120.200 -0.021 0.000 2.465 180 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 180 E C 0.365 177.035 176.600 0.117 0.000 1.053 180 E CA 0.031 56.473 56.400 0.070 0.000 0.869 180 E CB 0.281 29.981 29.700 -0.000 0.000 0.977 180 E HN 0.313 nan 8.360 nan 0.000 0.483 181 R N 1.002 121.573 120.500 0.119 0.000 2.343 181 R HA 0.480 4.819 4.340 -0.001 0.000 0.320 181 R C -1.038 175.412 176.300 0.249 0.000 0.956 181 R CA -0.280 55.901 56.100 0.134 0.000 0.836 181 R CB 1.164 31.505 30.300 0.069 0.000 1.151 181 R HN -0.086 nan 8.270 nan 0.000 0.450 182 A N 4.193 127.169 122.820 0.260 0.000 2.274 182 A HA 0.313 4.633 4.320 -0.001 0.000 0.309 182 A C -1.010 176.774 177.584 0.334 0.000 1.226 182 A CA -0.730 51.527 52.037 0.367 0.000 0.853 182 A CB 0.770 19.932 19.000 0.270 0.000 1.146 182 A HN 0.732 nan 8.150 nan 0.000 0.518 183 D N 4.645 125.288 120.400 0.405 0.000 2.329 183 D HA 0.374 5.014 4.640 -0.001 0.000 0.232 183 D C -2.438 173.997 176.300 0.225 0.000 1.088 183 D CA -1.027 53.137 54.000 0.273 0.000 0.835 183 D CB 1.643 42.588 40.800 0.242 0.000 1.078 183 D HN 0.334 nan 8.370 nan 0.000 0.495 184 P HA 0.161 nan 4.420 nan 0.000 0.272 184 P C -2.598 174.706 177.300 0.007 0.000 1.223 184 P CA -1.252 61.884 63.100 0.059 0.000 0.784 184 P CB 0.295 32.057 31.700 0.104 0.000 0.923 185 P HA 0.218 nan 4.420 nan 0.000 0.275 185 P C -0.662 176.699 177.300 0.102 0.000 1.228 185 P CA -0.119 63.018 63.100 0.061 0.000 0.786 185 P CB 0.532 32.158 31.700 -0.124 0.000 0.927 186 K N 1.519 122.020 120.400 0.168 0.000 2.248 186 K HA 0.425 4.745 4.320 -0.001 0.000 0.281 186 K C 0.417 177.147 176.600 0.216 0.000 1.054 186 K CA -0.134 56.243 56.287 0.151 0.000 0.903 186 K CB 0.461 33.041 32.500 0.133 0.000 1.077 186 K HN 0.467 nan 8.250 nan 0.000 0.474 187 T N 0.361 115.029 114.554 0.190 0.000 2.912 187 T HA 0.644 4.994 4.350 -0.001 0.000 0.288 187 T C -0.615 174.273 174.700 0.314 0.000 1.030 187 T CA -0.902 61.338 62.100 0.233 0.000 1.020 187 T CB 1.293 70.228 68.868 0.111 0.000 1.056 187 T HN 0.759 nan 8.240 nan 0.000 0.480 188 H N -1.255 117.928 119.070 0.187 0.000 3.003 188 H HA 0.587 5.143 4.556 -0.000 0.000 0.327 188 H C -2.249 173.259 175.328 0.299 0.000 1.353 188 H CA -0.934 55.226 56.048 0.187 0.000 1.142 188 H CB 0.952 30.793 29.762 0.132 0.000 1.864 188 H HN 0.578 nan 8.280 nan 0.000 0.529 189 V N 2.193 122.305 119.914 0.329 0.000 2.448 189 V HA 0.426 4.546 4.120 -0.001 0.000 0.295 189 V C 0.431 176.778 176.094 0.422 0.000 1.025 189 V CA -0.168 62.346 62.300 0.356 0.000 0.859 189 V CB 1.528 33.620 31.823 0.448 0.000 0.988 189 V HN 1.036 nan 8.190 nan 0.000 0.431 190 T N 0.600 115.357 114.554 0.337 0.000 2.952 190 T HA 0.578 4.928 4.350 -0.001 0.000 0.286 190 T C -0.690 173.947 174.700 -0.105 0.000 1.024 190 T CA -0.635 61.575 62.100 0.184 0.000 1.029 190 T CB 1.890 70.889 68.868 0.218 0.000 1.094 190 T HN 0.767 nan 8.240 nan 0.000 0.515 191 H N 0.923 119.634 119.070 -0.598 0.000 2.840 191 H HA 0.331 4.887 4.556 -0.001 0.000 0.340 191 H C -1.553 173.296 175.328 -0.798 0.000 1.004 191 H CA -0.534 55.020 56.048 -0.823 0.000 1.288 191 H CB 1.011 29.870 29.762 -1.505 0.000 1.607 191 H HN 0.873 nan 8.280 nan 0.000 0.522 192 H N 5.259 123.955 119.070 -0.623 0.000 2.887 192 H HA 0.282 4.838 4.556 -0.001 0.000 0.300 192 H C -2.539 172.472 175.328 -0.528 0.000 1.038 192 H CA -1.865 53.916 56.048 -0.444 0.000 1.352 192 H CB 1.238 30.839 29.762 -0.268 0.000 1.473 192 H HN 0.483 nan 8.280 nan 0.000 0.503 193 P HA -0.014 nan 4.420 nan 0.000 0.264 193 P C 0.344 177.532 177.300 -0.187 0.000 1.183 193 P CA 0.496 63.407 63.100 -0.315 0.000 0.763 193 P CB 0.981 32.571 31.700 -0.183 0.000 0.807 194 I N 0.593 121.061 120.570 -0.171 0.000 3.172 194 I HA 0.008 4.177 4.170 -0.001 0.000 0.278 194 I C 1.022 177.082 176.117 -0.094 0.000 1.174 194 I CA 0.816 62.046 61.300 -0.117 0.000 1.445 194 I CB 0.276 38.211 38.000 -0.109 0.000 1.175 194 I HN 0.448 nan 8.210 nan 0.000 0.447 195 S N -1.582 114.046 115.700 -0.120 0.000 2.724 195 S HA 0.233 4.703 4.470 -0.001 0.000 0.278 195 S C -0.331 174.113 174.600 -0.262 0.000 1.190 195 S CA -0.713 57.390 58.200 -0.162 0.000 0.860 195 S CB 1.038 64.180 63.200 -0.097 0.000 1.206 195 S HN -0.072 nan 8.310 nan 0.000 0.507 196 D N 0.490 120.604 120.400 -0.477 0.000 2.264 196 D HA 0.053 4.693 4.640 -0.001 0.000 0.208 196 D C 1.336 177.401 176.300 -0.392 0.000 0.966 196 D CA 1.611 55.350 54.000 -0.435 0.000 0.864 196 D CB -0.388 40.122 40.800 -0.483 0.000 0.933 196 D HN 0.731 nan 8.370 nan 0.000 0.499 197 H N -0.554 118.504 119.070 -0.020 0.000 2.486 197 H HA 0.334 4.890 4.556 -0.000 0.000 0.287 197 H C 0.358 175.666 175.328 -0.034 0.000 1.010 197 H CA 0.300 56.336 56.048 -0.019 0.000 1.324 197 H CB 0.585 30.337 29.762 -0.018 0.000 1.446 197 H HN 0.019 nan 8.280 nan 0.000 0.537 198 E N 0.053 120.255 120.200 0.003 0.000 2.393 198 E HA 0.740 5.089 4.350 -0.001 0.000 0.273 198 E C -1.250 175.264 176.600 -0.143 0.000 0.918 198 E CA -1.155 55.212 56.400 -0.055 0.000 0.773 198 E CB 2.852 32.526 29.700 -0.045 0.000 1.275 198 E HN 0.232 nan 8.360 nan 0.000 0.451 199 A N 0.836 123.526 122.820 -0.216 0.000 2.572 199 A HA 0.649 4.968 4.320 -0.001 0.000 0.295 199 A C -0.898 176.457 177.584 -0.381 0.000 1.072 199 A CA -0.669 51.147 52.037 -0.368 0.000 0.691 199 A CB 1.877 20.538 19.000 -0.565 0.000 1.291 199 A HN 0.405 nan 8.150 nan 0.000 0.404 200 T N 1.952 116.281 114.554 -0.374 0.000 2.837 200 T HA 0.560 4.910 4.350 -0.001 0.000 0.285 200 T C -0.375 174.130 174.700 -0.324 0.000 0.984 200 T CA -0.012 61.901 62.100 -0.312 0.000 1.049 200 T CB 0.323 69.064 68.868 -0.212 0.000 0.947 200 T HN 0.412 nan 8.240 nan 0.000 0.472 201 L N 3.502 124.494 121.223 -0.385 0.000 2.298 201 L HA 0.565 4.905 4.340 -0.001 0.000 0.284 201 L C 0.256 177.092 176.870 -0.058 0.000 1.013 201 L CA -0.729 53.938 54.840 -0.290 0.000 0.824 201 L CB 1.452 43.142 42.059 -0.615 0.000 1.221 201 L HN 0.422 nan 8.230 nan 0.000 0.418 202 R N 2.817 123.401 120.500 0.141 0.000 2.387 202 R HA 0.470 4.810 4.340 -0.001 0.000 0.314 202 R C -1.232 175.193 176.300 0.209 0.000 0.958 202 R CA -0.415 55.737 56.100 0.086 0.000 0.846 202 R CB 1.711 31.851 30.300 -0.266 0.000 1.147 202 R HN 0.689 nan 8.270 nan 0.000 0.447 203 c N 6.544 125.270 118.600 0.210 0.000 2.273 203 c HA 0.578 5.148 4.570 -0.001 0.000 0.328 203 c C -1.023 173.014 174.090 -0.088 0.000 1.275 203 c CA -0.665 55.684 56.329 0.034 0.000 1.704 203 c CB -0.540 41.796 42.510 -0.290 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.169 125.420 121.300 -0.083 0.000 2.512 204 W HA 0.637 5.297 4.660 -0.000 0.000 0.335 204 W C -0.026 176.538 176.519 0.074 0.000 1.088 204 W CA -0.403 56.941 57.345 -0.002 0.000 1.236 204 W CB 1.487 30.820 29.460 -0.212 0.000 1.307 204 W HN 0.923 nan 8.180 nan 0.000 0.567 205 A N 3.968 127.052 122.820 0.441 0.000 2.385 205 A HA 0.854 5.174 4.320 -0.001 0.000 0.290 205 A C -1.490 176.470 177.584 0.626 0.000 1.094 205 A CA -0.566 51.692 52.037 0.367 0.000 0.729 205 A CB 0.559 19.609 19.000 0.084 0.000 1.194 205 A HN 0.672 nan 8.150 nan 0.000 0.442 206 L N 1.136 122.671 121.223 0.519 0.000 2.333 206 L HA 0.754 5.094 4.340 -0.001 0.000 0.263 206 L C 1.245 178.292 176.870 0.294 0.000 1.014 206 L CA -0.303 54.773 54.840 0.392 0.000 0.820 206 L CB 2.074 44.305 42.059 0.287 0.000 1.352 206 L HN 1.277 nan 8.230 nan 0.000 0.421 207 G N 1.306 110.174 108.800 0.114 0.000 2.203 207 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 207 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 207 G C -0.179 174.799 174.900 0.130 0.000 1.012 207 G CA 0.742 45.883 45.100 0.068 0.000 0.749 207 G HN 0.547 nan 8.290 nan 0.000 0.512 208 F N -1.329 118.679 119.950 0.096 0.000 2.377 208 F HA 0.829 5.355 4.527 -0.000 0.000 0.328 208 F C -0.177 175.811 175.800 0.313 0.000 1.094 208 F CA -2.518 55.502 58.000 0.033 0.000 1.093 208 F CB 1.067 39.883 39.000 -0.307 0.000 1.214 208 F HN 0.154 nan 8.300 nan 0.000 0.518 209 Y N 3.630 124.194 120.300 0.441 0.000 2.442 209 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 209 Y C -2.918 173.323 175.900 0.569 0.000 1.100 209 Y CA -2.552 55.848 58.100 0.499 0.000 1.034 209 Y CB 2.321 40.977 38.460 0.328 0.000 1.285 209 Y HN 0.538 nan 8.280 nan 0.000 0.440 210 P HA 0.191 nan 4.420 nan 0.000 0.279 210 P C -0.097 177.193 177.300 -0.017 0.000 1.282 210 P CA 0.378 63.101 63.100 -0.629 0.000 0.788 210 P CB 1.106 32.480 31.700 -0.543 0.000 1.139 211 A N -0.656 121.904 122.820 -0.433 0.000 2.019 211 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 211 A C 1.159 178.752 177.584 0.014 0.000 1.164 211 A CA 1.105 52.851 52.037 -0.484 0.000 0.644 211 A CB -1.199 17.075 19.000 -1.211 0.000 0.805 211 A HN 0.606 nan 8.150 nan 0.000 0.449 212 E N -0.054 120.096 120.200 -0.083 0.000 2.585 212 E HA 0.341 4.691 4.350 -0.001 0.000 0.252 212 E C -0.470 176.114 176.600 -0.028 0.000 0.981 212 E CA 0.548 56.903 56.400 -0.076 0.000 0.943 212 E CB -0.111 29.505 29.700 -0.141 0.000 0.923 212 E HN 0.432 nan 8.360 nan 0.000 0.486 213 I N 2.775 123.314 120.570 -0.051 0.000 3.021 213 I HA 0.333 4.502 4.170 -0.001 0.000 0.305 213 I C -1.441 174.617 176.117 -0.098 0.000 1.434 213 I CA -0.393 60.844 61.300 -0.105 0.000 0.969 213 I CB 2.240 40.035 38.000 -0.342 0.000 1.328 213 I HN 0.450 nan 8.210 nan 0.000 0.486 214 T N 5.986 120.481 114.554 -0.098 0.000 2.881 214 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 214 T C -0.965 173.690 174.700 -0.075 0.000 0.990 214 T CA -0.384 61.674 62.100 -0.071 0.000 0.976 214 T CB 1.215 70.052 68.868 -0.051 0.000 0.970 214 T HN 0.277 nan 8.240 nan 0.000 0.438 215 L N 3.831 125.013 121.223 -0.068 0.000 2.362 215 L HA 0.778 5.117 4.340 -0.001 0.000 0.275 215 L C 0.148 176.987 176.870 -0.051 0.000 0.998 215 L CA -0.757 54.033 54.840 -0.083 0.000 0.820 215 L CB 2.023 44.029 42.059 -0.089 0.000 1.270 215 L HN 0.780 nan 8.230 nan 0.000 0.415 216 T N -2.234 112.286 114.554 -0.058 0.000 2.900 216 T HA 0.530 4.879 4.350 -0.001 0.000 0.303 216 T C -1.338 173.385 174.700 0.038 0.000 1.142 216 T CA -0.768 61.343 62.100 0.019 0.000 1.007 216 T CB 1.421 70.300 68.868 0.018 0.000 1.156 216 T HN 0.391 nan 8.240 nan 0.000 0.490 217 W N 0.938 122.320 121.300 0.137 0.000 2.606 217 W HA 0.598 5.257 4.660 -0.001 0.000 0.332 217 W C 0.028 176.643 176.519 0.159 0.000 1.052 217 W CA -0.594 56.871 57.345 0.201 0.000 1.223 217 W CB 1.961 31.545 29.460 0.206 0.000 1.383 217 W HN 0.617 nan 8.180 nan 0.000 0.524 218 Q N 2.399 122.502 119.800 0.504 0.000 2.353 218 Q HA 0.452 4.791 4.340 -0.001 0.000 0.268 218 Q C -0.629 175.457 176.000 0.144 0.000 1.045 218 Q CA -1.364 54.581 55.803 0.237 0.000 0.811 218 Q CB 2.686 31.502 28.738 0.131 0.000 1.305 218 Q HN 0.447 nan 8.270 nan 0.000 0.447 219 R N 1.112 121.559 120.500 -0.089 0.000 2.310 219 R HA 0.356 4.696 4.340 -0.001 0.000 0.324 219 R C -1.013 175.162 176.300 -0.208 0.000 0.955 219 R CA -0.401 55.424 56.100 -0.458 0.000 0.830 219 R CB 0.668 30.504 30.300 -0.773 0.000 1.154 219 R HN 0.476 nan 8.270 nan 0.000 0.458 220 D N 3.120 123.428 120.400 -0.153 0.000 2.800 220 D HA -0.165 4.475 4.640 -0.001 0.000 0.232 220 D C 0.827 177.113 176.300 -0.023 0.000 1.137 220 D CA 1.977 55.938 54.000 -0.065 0.000 0.718 220 D CB -1.281 39.477 40.800 -0.070 0.000 1.084 220 D HN 1.150 nan 8.370 nan 0.000 0.432 221 G N -0.829 107.976 108.800 0.008 0.000 2.168 221 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.263 221 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.263 221 G C 0.079 174.967 174.900 -0.020 0.000 0.977 221 G CA 0.615 45.722 45.100 0.012 0.000 0.659 221 G HN 0.429 nan 8.290 nan 0.000 0.533 222 E N 1.405 121.592 120.200 -0.022 0.000 2.133 222 E HA 0.463 4.812 4.350 -0.001 0.000 0.274 222 E C -0.244 176.354 176.600 -0.003 0.000 0.930 222 E CA -0.735 55.652 56.400 -0.021 0.000 0.770 222 E CB 0.667 30.355 29.700 -0.021 0.000 1.104 222 E HN 0.225 nan 8.360 nan 0.000 0.403 223 D N 3.070 123.464 120.400 -0.010 0.000 2.488 223 D HA -0.034 4.606 4.640 -0.001 0.000 0.238 223 D C 0.119 176.453 176.300 0.057 0.000 1.138 223 D CA 0.435 54.446 54.000 0.018 0.000 0.873 223 D CB 0.749 41.545 40.800 -0.007 0.000 1.183 223 D HN 0.306 nan 8.370 nan 0.000 0.458 224 Q N 1.579 121.449 119.800 0.117 0.000 2.286 224 Q HA 0.067 4.407 4.340 -0.001 0.000 0.281 224 Q C 1.117 177.185 176.000 0.113 0.000 0.897 224 Q CA -0.092 55.787 55.803 0.126 0.000 1.023 224 Q CB 0.131 28.988 28.738 0.198 0.000 1.151 224 Q HN 0.444 nan 8.270 nan 0.000 0.445 225 T N 0.089 114.690 114.554 0.080 0.000 2.653 225 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 225 T C 1.629 176.362 174.700 0.054 0.000 1.035 225 T CA 1.297 63.435 62.100 0.063 0.000 1.154 225 T CB 0.163 69.052 68.868 0.036 0.000 0.862 225 T HN 0.252 nan 8.240 nan 0.000 0.441 226 Q N 0.780 120.606 119.800 0.044 0.000 2.230 226 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 226 Q C 1.313 177.336 176.000 0.037 0.000 0.963 226 Q CA 1.256 57.079 55.803 0.034 0.000 0.866 226 Q CB -0.241 28.512 28.738 0.025 0.000 0.931 226 Q HN 0.667 nan 8.270 nan 0.000 0.452 227 D N -0.846 119.585 120.400 0.051 0.000 2.349 227 D HA 0.018 4.658 4.640 -0.001 0.000 0.214 227 D C -0.248 176.081 176.300 0.049 0.000 1.063 227 D CA 0.210 54.237 54.000 0.044 0.000 0.847 227 D CB 0.535 41.365 40.800 0.050 0.000 0.933 227 D HN -0.066 nan 8.370 nan 0.000 0.513 228 T N 0.769 115.374 114.554 0.084 0.000 2.817 228 T HA 0.147 4.497 4.350 -0.001 0.000 0.293 228 T C -0.137 174.622 174.700 0.099 0.000 0.964 228 T CA -0.444 61.730 62.100 0.124 0.000 1.085 228 T CB 1.549 70.543 68.868 0.210 0.000 0.921 228 T HN 0.010 nan 8.240 nan 0.000 0.502 229 E N 2.932 123.205 120.200 0.122 0.000 2.146 229 E HA 0.388 4.738 4.350 -0.001 0.000 0.282 229 E C -1.310 175.339 176.600 0.082 0.000 0.989 229 E CA -0.710 55.751 56.400 0.101 0.000 0.799 229 E CB 0.535 30.333 29.700 0.163 0.000 1.088 229 E HN 0.265 nan 8.360 nan 0.000 0.397 230 L N 6.300 127.491 121.223 -0.055 0.000 2.325 230 L HA 0.309 4.648 4.340 -0.001 0.000 0.281 230 L C -0.670 175.988 176.870 -0.354 0.000 1.004 230 L CA -0.811 53.936 54.840 -0.155 0.000 0.823 230 L CB 1.628 43.645 42.059 -0.071 0.000 1.236 230 L HN 0.445 nan 8.230 nan 0.000 0.415 231 V N 1.259 120.775 119.914 -0.662 0.000 2.743 231 V HA 0.512 4.632 4.120 -0.001 0.000 0.301 231 V C 0.251 176.120 176.094 -0.374 0.000 1.057 231 V CA -0.873 61.022 62.300 -0.675 0.000 1.006 231 V CB 1.356 32.493 31.823 -1.143 0.000 1.024 231 V HN 0.861 nan 8.190 nan 0.000 0.473 232 E N 1.645 121.693 120.200 -0.253 0.000 2.384 232 E HA 0.131 4.481 4.350 -0.001 0.000 0.266 232 E C -0.160 176.383 176.600 -0.094 0.000 1.012 232 E CA -0.364 55.952 56.400 -0.140 0.000 0.901 232 E CB 0.682 30.321 29.700 -0.102 0.000 0.967 232 E HN 0.887 nan 8.360 nan 0.000 0.435 233 T N 5.364 119.904 114.554 -0.023 0.000 2.908 233 T HA 0.027 4.377 4.350 -0.001 0.000 0.301 233 T C 0.135 174.896 174.700 0.101 0.000 1.019 233 T CA 0.288 62.438 62.100 0.083 0.000 1.152 233 T CB 0.046 68.973 68.868 0.098 0.000 0.966 233 T HN 0.434 nan 8.240 nan 0.000 0.540 234 R N 3.490 124.085 120.500 0.158 0.000 2.750 234 R HA 0.587 4.927 4.340 -0.001 0.000 0.281 234 R C -3.232 173.180 176.300 0.187 0.000 0.972 234 R CA -2.511 53.681 56.100 0.153 0.000 0.912 234 R CB 1.453 31.799 30.300 0.077 0.000 1.187 234 R HN 0.274 nan 8.270 nan 0.000 0.464 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C -0.169 177.024 177.300 -0.178 0.000 1.244 235 P CA -0.174 62.804 63.100 -0.204 0.000 0.784 235 P CB 1.761 33.395 31.700 -0.110 0.000 0.913 236 A N 3.072 125.726 122.820 -0.277 0.000 2.021 236 A HA 0.332 4.652 4.320 -0.001 0.000 0.216 236 A C 1.634 179.143 177.584 -0.125 0.000 1.163 236 A CA 1.420 53.367 52.037 -0.150 0.000 0.676 236 A CB -1.082 17.829 19.000 -0.149 0.000 0.818 236 A HN 0.675 nan 8.150 nan 0.000 0.453 237 G N -0.150 108.549 108.800 -0.169 0.000 2.211 237 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.201 237 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.201 237 G C 0.199 175.032 174.900 -0.113 0.000 0.997 237 G CA 0.684 45.714 45.100 -0.117 0.000 0.652 237 G HN 0.769 nan 8.290 nan 0.000 0.500 238 D N -0.196 120.124 120.400 -0.133 0.000 2.462 238 D HA 0.331 4.971 4.640 -0.001 0.000 0.221 238 D C 1.283 177.514 176.300 -0.115 0.000 1.173 238 D CA 0.436 54.374 54.000 -0.103 0.000 0.831 238 D CB -0.078 40.674 40.800 -0.080 0.000 1.001 238 D HN 1.096 nan 8.370 nan 0.000 0.499 239 R N -1.454 118.950 120.500 -0.160 0.000 2.983 239 R HA -0.215 4.125 4.340 -0.001 0.000 0.416 239 R C -0.255 175.927 176.300 -0.196 0.000 0.410 239 R CA 1.466 57.493 56.100 -0.123 0.000 1.434 239 R CB -2.773 27.478 30.300 -0.083 0.000 1.951 239 R HN 0.292 nan 8.270 nan 0.000 0.289 240 T N -1.303 113.088 114.554 -0.272 0.000 2.824 240 T HA 0.690 5.040 4.350 -0.001 0.000 0.277 240 T C 0.052 174.258 174.700 -0.823 0.000 0.975 240 T CA -0.300 61.622 62.100 -0.297 0.000 0.966 240 T CB 0.833 69.632 68.868 -0.114 0.000 1.054 240 T HN 0.203 nan 8.240 nan 0.000 0.533 241 F N -0.461 119.198 119.950 -0.485 0.000 2.631 241 F HA 0.606 5.133 4.527 -0.000 0.000 0.328 241 F C 0.288 175.549 175.800 -0.899 0.000 1.067 241 F CA -0.998 56.583 58.000 -0.698 0.000 0.969 241 F CB 2.353 40.853 39.000 -0.834 0.000 1.332 241 F HN 0.605 nan 8.300 nan 0.000 0.490 242 Q N 0.862 120.538 119.800 -0.206 0.000 2.456 242 Q HA 0.660 5.000 4.340 -0.001 0.000 0.283 242 Q C -1.533 174.691 176.000 0.375 0.000 1.084 242 Q CA -1.339 54.570 55.803 0.176 0.000 0.801 242 Q CB 3.843 32.733 28.738 0.254 0.000 1.434 242 Q HN 0.516 nan 8.270 nan 0.000 0.419 243 K N 1.292 121.988 120.400 0.494 0.000 2.598 243 K HA 0.445 4.765 4.320 -0.001 0.000 0.271 243 K C -2.002 174.720 176.600 0.204 0.000 0.947 243 K CA -0.570 55.870 56.287 0.256 0.000 0.854 243 K CB 1.903 34.575 32.500 0.287 0.000 1.401 243 K HN 0.778 nan 8.250 nan 0.000 0.415 244 W N 0.880 122.088 121.300 -0.153 0.000 3.062 244 W HA 0.832 5.492 4.660 -0.001 0.000 0.336 244 W C -1.839 174.557 176.519 -0.206 0.000 1.224 244 W CA -1.134 55.991 57.345 -0.367 0.000 1.159 244 W CB 1.430 30.304 29.460 -0.978 0.000 1.454 244 W HN 0.679 nan 8.180 nan 0.000 0.569 245 A N 1.219 124.249 122.820 0.350 0.000 2.398 245 A HA 0.868 5.188 4.320 -0.001 0.000 0.301 245 A C -1.416 176.528 177.584 0.600 0.000 1.041 245 A CA -0.477 51.797 52.037 0.395 0.000 0.711 245 A CB 1.338 20.475 19.000 0.228 0.000 1.240 245 A HN 1.302 nan 8.150 nan 0.000 0.420 246 A N 0.856 123.980 122.820 0.506 0.000 2.454 246 A HA 0.889 5.209 4.320 -0.001 0.000 0.302 246 A C -1.225 176.338 177.584 -0.034 0.000 1.079 246 A CA -0.685 51.485 52.037 0.222 0.000 0.731 246 A CB 1.772 20.791 19.000 0.032 0.000 1.299 246 A HN 2.029 nan 8.150 nan 0.000 0.413 247 V N 1.519 121.186 119.914 -0.413 0.000 2.808 247 V HA 0.553 4.673 4.120 -0.001 0.000 0.308 247 V C -1.129 174.675 176.094 -0.483 0.000 1.099 247 V CA -0.470 61.544 62.300 -0.477 0.000 0.920 247 V CB 2.169 33.521 31.823 -0.784 0.000 1.014 247 V HN 0.815 nan 8.190 nan 0.000 0.425 248 V N 7.036 126.759 119.914 -0.319 0.000 2.385 248 V HA 0.518 4.637 4.120 -0.001 0.000 0.269 248 V C 0.031 175.936 176.094 -0.315 0.000 1.043 248 V CA -0.028 62.104 62.300 -0.281 0.000 0.906 248 V CB 1.414 33.143 31.823 -0.158 0.000 0.995 248 V HN 0.839 nan 8.190 nan 0.000 0.467 249 V N 4.256 123.936 119.914 -0.391 0.000 2.864 249 V HA 0.774 4.894 4.120 -0.001 0.000 0.314 249 V C -2.860 173.146 176.094 -0.147 0.000 1.073 249 V CA -2.974 59.107 62.300 -0.364 0.000 0.956 249 V CB 2.143 33.500 31.823 -0.776 0.000 1.023 249 V HN 0.633 nan 8.190 nan 0.000 0.435 250 P HA 0.298 nan 4.420 nan 0.000 0.276 250 P C -0.185 177.138 177.300 0.038 0.000 1.230 250 P CA 0.191 63.309 63.100 0.029 0.000 0.776 250 P CB 0.679 32.420 31.700 0.069 0.000 0.888 251 S N 2.151 117.874 115.700 0.039 0.000 2.558 251 S HA 0.283 4.752 4.470 -0.001 0.000 0.293 251 S C 1.624 176.276 174.600 0.086 0.000 1.292 251 S CA 1.230 59.465 58.200 0.059 0.000 1.063 251 S CB -0.593 62.634 63.200 0.044 0.000 0.831 251 S HN 0.919 nan 8.310 nan 0.000 0.499 252 G N 2.725 111.594 108.800 0.114 0.000 2.217 252 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 252 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 252 G C 0.310 175.290 174.900 0.133 0.000 0.990 252 G CA 0.281 45.451 45.100 0.117 0.000 0.627 252 G HN 0.693 nan 8.290 nan 0.000 0.522 253 E N 0.145 120.436 120.200 0.151 0.000 2.501 253 E HA 0.238 4.588 4.350 -0.001 0.000 0.201 253 E C 1.551 178.333 176.600 0.303 0.000 1.016 253 E CA 0.134 56.656 56.400 0.203 0.000 0.920 253 E CB 0.182 30.015 29.700 0.221 0.000 1.023 253 E HN 0.530 nan 8.360 nan 0.000 0.474 254 E N 1.016 121.371 120.200 0.258 0.000 2.171 254 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 254 E C 1.707 178.545 176.600 0.397 0.000 0.997 254 E CA 0.947 57.529 56.400 0.304 0.000 0.810 254 E CB 0.039 29.959 29.700 0.367 0.000 0.738 254 E HN 0.106 nan 8.360 nan 0.000 0.467 255 Q N -0.028 119.952 119.800 0.300 0.000 2.369 255 Q HA -0.010 4.330 4.340 -0.001 0.000 0.206 255 Q C 1.480 177.606 176.000 0.211 0.000 0.963 255 Q CA 0.750 56.694 55.803 0.234 0.000 0.894 255 Q CB 0.024 28.847 28.738 0.140 0.000 0.965 255 Q HN 0.304 nan 8.270 nan 0.000 0.475 256 R N -0.780 119.844 120.500 0.208 0.000 2.323 256 R HA 0.028 4.368 4.340 -0.001 0.000 0.198 256 R C -0.175 176.107 176.300 -0.029 0.000 0.988 256 R CA 0.175 56.305 56.100 0.050 0.000 1.041 256 R CB 0.268 30.537 30.300 -0.052 0.000 0.926 256 R HN 0.116 nan 8.270 nan 0.000 0.476 257 Y N 0.033 120.451 120.300 0.195 0.000 2.360 257 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 257 Y C 0.456 176.644 175.900 0.479 0.000 1.039 257 Y CA -0.841 57.447 58.100 0.313 0.000 1.109 257 Y CB 1.957 40.511 38.460 0.157 0.000 1.201 257 Y HN -0.134 nan 8.280 nan 0.000 0.458 258 T N -0.938 114.009 114.554 0.654 0.000 2.893 258 T HA 0.469 4.819 4.350 -0.001 0.000 0.293 258 T C -1.091 173.712 174.700 0.172 0.000 1.027 258 T CA -0.837 61.477 62.100 0.357 0.000 0.988 258 T CB 1.135 70.103 68.868 0.166 0.000 1.043 258 T HN 0.772 nan 8.240 nan 0.000 0.461 259 c N 3.979 122.343 118.600 -0.394 0.000 2.319 259 c HA 0.601 5.171 4.570 -0.001 0.000 0.335 259 c C -0.298 173.506 174.090 -0.476 0.000 1.274 259 c CA -0.355 55.530 56.329 -0.739 0.000 1.806 259 c CB -0.723 41.083 42.510 -1.172 0.000 2.329 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.176 123.091 119.070 -0.258 0.000 2.489 260 H HA 0.556 5.111 4.556 -0.000 0.000 0.343 260 H C -0.849 174.394 175.328 -0.142 0.000 1.086 260 H CA -0.464 55.500 56.048 -0.141 0.000 1.198 260 H CB 1.822 31.537 29.762 -0.078 0.000 1.490 260 H HN 0.499 nan 8.280 nan 0.000 0.504 261 V N 3.889 123.782 119.914 -0.035 0.000 2.487 261 V HA 0.222 4.342 4.120 -0.001 0.000 0.298 261 V C -0.377 175.703 176.094 -0.024 0.000 1.028 261 V CA -0.799 61.467 62.300 -0.057 0.000 0.860 261 V CB 1.897 33.671 31.823 -0.082 0.000 0.991 261 V HN 0.746 nan 8.190 nan 0.000 0.427 262 Q N 3.167 122.949 119.800 -0.030 0.000 2.330 262 Q HA 0.699 5.039 4.340 -0.001 0.000 0.269 262 Q C -1.285 174.712 176.000 -0.004 0.000 1.022 262 Q CA -0.710 55.085 55.803 -0.014 0.000 0.796 262 Q CB 2.894 31.617 28.738 -0.026 0.000 1.271 262 Q HN 0.888 nan 8.270 nan 0.000 0.450 263 H N -0.091 118.927 119.070 -0.087 0.000 3.046 263 H HA 0.059 4.614 4.556 -0.001 0.000 0.363 263 H C 0.100 175.406 175.328 -0.036 0.000 1.203 263 H CA -0.432 55.560 56.048 -0.093 0.000 1.169 263 H CB 1.460 31.143 29.762 -0.131 0.000 1.851 263 H HN 0.752 nan 8.280 nan 0.000 0.546 264 E N 1.944 121.830 120.200 -0.523 0.000 2.268 264 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 264 E C 1.200 177.784 176.600 -0.027 0.000 0.995 264 E CA 1.104 57.364 56.400 -0.234 0.000 0.836 264 E CB -0.002 29.550 29.700 -0.246 0.000 0.763 264 E HN 0.642 nan 8.360 nan 0.000 0.491 265 G N 0.991 109.906 108.800 0.192 0.000 2.920 265 G HA2 0.123 4.083 3.960 -0.001 0.000 0.208 265 G HA3 0.123 4.083 3.960 -0.001 0.000 0.208 265 G C 0.368 175.389 174.900 0.201 0.000 1.159 265 G CA -0.263 45.010 45.100 0.289 0.000 0.784 265 G HN 0.096 nan 8.290 nan 0.000 0.535 266 L N 1.262 122.583 121.223 0.163 0.000 2.296 266 L HA 0.302 4.642 4.340 -0.001 0.000 0.286 266 L C -0.921 175.984 176.870 0.058 0.000 1.023 266 L CA -1.924 52.974 54.840 0.098 0.000 0.812 266 L CB 2.393 44.504 42.059 0.086 0.000 1.223 266 L HN -0.060 nan 8.230 nan 0.000 0.421 267 P HA -0.069 nan 4.420 nan 0.000 0.216 267 P C -0.195 177.118 177.300 0.022 0.000 1.153 267 P CA 1.153 64.272 63.100 0.031 0.000 0.844 267 P CB 0.522 32.240 31.700 0.030 0.000 0.787 268 K N 0.096 120.509 120.400 0.023 0.000 2.422 268 K HA 0.428 4.748 4.320 -0.001 0.000 0.251 268 K C -2.652 173.959 176.600 0.019 0.000 0.933 268 K CA -2.379 53.919 56.287 0.018 0.000 0.798 268 K CB 2.102 34.611 32.500 0.016 0.000 1.238 268 K HN -0.062 nan 8.250 nan 0.000 0.428 269 P HA 0.052 nan 4.420 nan 0.000 0.269 269 P C -0.623 176.680 177.300 0.005 0.000 1.209 269 P CA -0.022 63.089 63.100 0.018 0.000 0.776 269 P CB 0.681 32.399 31.700 0.031 0.000 0.876 270 L N 1.679 122.892 121.223 -0.016 0.000 2.360 270 L HA 0.468 4.808 4.340 -0.001 0.000 0.271 270 L C 0.684 177.475 176.870 -0.132 0.000 1.057 270 L CA -0.306 54.504 54.840 -0.051 0.000 0.803 270 L CB 1.325 43.358 42.059 -0.044 0.000 1.207 270 L HN 0.332 nan 8.230 nan 0.000 0.445 271 T N 2.985 117.432 114.554 -0.178 0.000 2.879 271 T HA 0.702 5.052 4.350 -0.001 0.000 0.290 271 T C -0.688 173.887 174.700 -0.209 0.000 0.993 271 T CA -0.419 61.468 62.100 -0.356 0.000 0.975 271 T CB 1.625 70.309 68.868 -0.307 0.000 0.981 271 T HN 0.136 nan 8.240 nan 0.000 0.439 272 L N 2.741 123.832 121.223 -0.219 0.000 2.359 272 L HA 0.812 5.152 4.340 -0.001 0.000 0.256 272 L C -0.086 176.775 176.870 -0.016 0.000 1.026 272 L CA -1.045 53.745 54.840 -0.083 0.000 0.828 272 L CB 1.835 43.863 42.059 -0.051 0.000 1.406 272 L HN 0.663 nan 8.230 nan 0.000 0.413 273 R N -0.892 119.670 120.500 0.104 0.000 2.799 273 R HA 0.509 4.849 4.340 -0.001 0.000 0.270 273 R C -1.762 174.732 176.300 0.323 0.000 1.010 273 R CA -0.844 55.409 56.100 0.256 0.000 0.916 273 R CB 1.039 31.462 30.300 0.205 0.000 1.228 273 R HN 0.521 nan 8.270 nan 0.000 0.469 274 W N 2.434 123.864 121.300 0.217 0.000 2.251 274 W HA 0.134 4.793 4.660 -0.001 0.000 0.327 274 W C -0.812 175.749 176.519 0.071 0.000 1.361 274 W CA -0.019 57.415 57.345 0.147 0.000 1.234 274 W CB 0.622 30.146 29.460 0.106 0.000 1.212 274 W HN 0.564 nan 8.180 nan 0.000 0.557 275 E N 7.285 127.308 120.200 -0.294 0.000 2.183 275 E HA 0.201 4.551 4.350 -0.001 0.000 0.250 275 E C -1.783 174.391 176.600 -0.710 0.000 0.901 275 E CA -1.624 54.510 56.400 -0.443 0.000 0.741 275 E CB 0.744 30.348 29.700 -0.161 0.000 1.182 275 E HN 0.290 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 62.560 63.100 -0.900 0.000 0.800 276 P CB 0.000 31.119 31.700 -0.968 0.000 0.726