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 1e27_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRENLRI ALRYYNQSEA GSHTWQTMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGLcVEWLRR HLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 0.000 174.714 174.900 -0.310 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N 0.133 115.692 115.700 -0.235 0.000 3.098 2 S HA -0.129 4.341 4.470 -0.001 0.000 0.805 2 S C -0.343 173.991 174.600 -0.442 0.000 0.883 2 S CA 0.512 58.581 58.200 -0.219 0.000 1.384 2 S CB -0.937 62.173 63.200 -0.149 0.000 1.040 2 S HN 0.809 nan 8.310 nan 0.000 0.525 3 H N 1.920 121.011 119.070 0.035 0.000 2.949 3 H HA 0.802 5.358 4.556 -0.001 0.000 0.356 3 H C -0.162 175.211 175.328 0.075 0.000 1.212 3 H CA -0.089 55.992 56.048 0.054 0.000 1.136 3 H CB 1.964 31.753 29.762 0.045 0.000 1.869 3 H HN 0.957 nan 8.280 nan 0.000 0.556 4 S N 0.671 116.518 115.700 0.246 0.000 2.537 4 S HA 0.529 4.999 4.470 -0.001 0.000 0.270 4 S C -0.875 173.864 174.600 0.231 0.000 1.142 4 S CA -0.958 57.365 58.200 0.204 0.000 0.870 4 S CB 2.525 65.824 63.200 0.165 0.000 1.112 4 S HN 0.591 nan 8.310 nan 0.000 0.466 5 M N 2.361 122.100 119.600 0.232 0.000 2.383 5 M HA 0.642 5.122 4.480 -0.001 0.000 0.325 5 M C -1.226 175.206 176.300 0.220 0.000 1.092 5 M CA -0.346 55.118 55.300 0.275 0.000 0.961 5 M CB 1.457 34.250 32.600 0.321 0.000 1.672 5 M HN 0.882 nan 8.290 nan 0.000 0.438 6 R N 3.148 123.743 120.500 0.157 0.000 2.725 6 R HA 0.511 4.850 4.340 -0.001 0.000 0.277 6 R C -2.056 174.098 176.300 -0.243 0.000 0.987 6 R CA -0.772 55.298 56.100 -0.051 0.000 0.901 6 R CB 2.142 32.343 30.300 -0.165 0.000 1.207 6 R HN 0.624 nan 8.270 nan 0.000 0.463 7 Y N 1.194 121.355 120.300 -0.232 0.000 2.376 7 Y HA 0.462 5.011 4.550 -0.001 0.000 0.340 7 Y C -0.788 174.782 175.900 -0.550 0.000 0.965 7 Y CA -0.677 57.316 58.100 -0.177 0.000 1.078 7 Y CB 1.598 40.004 38.460 -0.089 0.000 1.193 7 Y HN 0.405 nan 8.280 nan 0.000 0.452 8 F N 3.577 123.613 119.950 0.143 0.000 2.460 8 F HA 0.469 4.996 4.527 0.000 0.000 0.341 8 F C -1.126 174.759 175.800 0.142 0.000 1.130 8 F CA -1.179 56.856 58.000 0.058 0.000 0.962 8 F CB 0.851 39.894 39.000 0.071 0.000 1.171 8 F HN 0.273 nan 8.300 nan 0.000 0.436 9 Y N 0.968 121.355 120.300 0.146 0.000 2.377 9 Y HA 0.652 5.202 4.550 -0.001 0.000 0.339 9 Y C 0.152 175.963 175.900 -0.150 0.000 1.011 9 Y CA -1.918 56.107 58.100 -0.125 0.000 1.093 9 Y CB 2.030 40.441 38.460 -0.082 0.000 1.201 9 Y HN 0.404 nan 8.280 nan 0.000 0.455 10 T N 2.308 116.771 114.554 -0.153 0.000 2.928 10 T HA 0.788 5.138 4.350 -0.001 0.000 0.296 10 T C -0.907 173.735 174.700 -0.096 0.000 1.000 10 T CA -0.745 61.323 62.100 -0.052 0.000 0.989 10 T CB 1.385 70.236 68.868 -0.029 0.000 1.005 10 T HN 0.705 nan 8.240 nan 0.000 0.442 11 A N 3.951 126.846 122.820 0.125 0.000 2.343 11 A HA 0.883 5.203 4.320 -0.001 0.000 0.308 11 A C -0.770 176.970 177.584 0.260 0.000 1.092 11 A CA -0.848 51.345 52.037 0.260 0.000 0.751 11 A CB 0.809 20.092 19.000 0.472 0.000 1.203 11 A HN 0.814 nan 8.150 nan 0.000 0.452 12 M N 2.478 122.192 119.600 0.190 0.000 2.204 12 M HA 0.369 4.849 4.480 -0.001 0.000 0.293 12 M C 0.178 176.561 176.300 0.137 0.000 0.994 12 M CA -0.400 54.984 55.300 0.141 0.000 0.925 12 M CB 2.347 34.986 32.600 0.065 0.000 1.577 12 M HN 0.722 nan 8.290 nan 0.000 0.439 13 S N 2.443 118.232 115.700 0.148 0.000 2.603 13 S HA 0.731 5.201 4.470 -0.001 0.000 0.268 13 S C -0.090 174.549 174.600 0.065 0.000 1.317 13 S CA -0.829 57.449 58.200 0.130 0.000 1.012 13 S CB 0.703 64.009 63.200 0.175 0.000 0.926 13 S HN 0.875 nan 8.310 nan 0.000 0.539 14 R N -0.814 119.719 120.500 0.056 0.000 2.924 14 R HA 0.337 4.677 4.340 -0.001 0.000 0.233 14 R C -3.480 172.838 176.300 0.029 0.000 1.685 14 R CA -1.451 54.664 56.100 0.025 0.000 1.462 14 R CB -0.376 29.936 30.300 0.020 0.000 1.542 14 R HN 0.338 nan 8.270 nan 0.000 0.667 15 P HA -0.008 nan 4.420 nan 0.000 0.260 15 P C 0.983 178.296 177.300 0.021 0.000 1.172 15 P CA 1.943 65.062 63.100 0.033 0.000 0.760 15 P CB 0.807 32.528 31.700 0.035 0.000 0.773 16 G N 3.299 112.113 108.800 0.022 0.000 2.199 16 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.254 16 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.254 16 G C 0.632 175.540 174.900 0.013 0.000 0.982 16 G CA -0.251 44.859 45.100 0.016 0.000 0.632 16 G HN 0.574 nan 8.290 nan 0.000 0.529 17 R N 0.283 120.792 120.500 0.016 0.000 2.748 17 R HA 0.505 4.844 4.340 -0.001 0.000 0.395 17 R C 0.981 177.293 176.300 0.019 0.000 1.128 17 R CA 0.376 56.484 56.100 0.013 0.000 1.042 17 R CB 0.588 30.892 30.300 0.007 0.000 1.392 17 R HN 1.480 nan 8.270 nan 0.000 0.582 18 G N 0.986 109.800 108.800 0.024 0.000 2.685 18 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.387 18 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.387 18 G C -0.718 174.207 174.900 0.042 0.000 1.324 18 G CA -0.943 44.174 45.100 0.029 0.000 0.878 18 G HN 0.127 nan 8.290 nan 0.000 0.527 19 E N 0.693 120.922 120.200 0.048 0.000 2.392 19 E HA 0.378 4.728 4.350 -0.001 0.000 0.259 19 E C -1.922 174.728 176.600 0.083 0.000 1.108 19 E CA -1.221 55.218 56.400 0.065 0.000 0.916 19 E CB 0.141 29.880 29.700 0.064 0.000 0.989 19 E HN 0.263 nan 8.360 nan 0.000 0.432 20 P HA 0.005 nan 4.420 nan 0.000 0.265 20 P C -0.195 177.196 177.300 0.152 0.000 1.193 20 P CA 0.360 63.544 63.100 0.140 0.000 0.765 20 P CB 0.411 32.223 31.700 0.188 0.000 0.823 21 R N 3.361 123.940 120.500 0.132 0.000 2.390 21 R HA 0.411 4.751 4.340 -0.001 0.000 0.291 21 R C -1.150 175.263 176.300 0.187 0.000 1.070 21 R CA -0.335 55.839 56.100 0.123 0.000 1.014 21 R CB 0.127 30.459 30.300 0.054 0.000 1.007 21 R HN 0.354 nan 8.270 nan 0.000 0.466 22 F N 5.998 125.976 119.950 0.048 0.000 2.493 22 F HA 0.528 5.055 4.527 -0.001 0.000 0.329 22 F C -1.265 174.550 175.800 0.026 0.000 1.126 22 F CA -0.801 57.219 58.000 0.035 0.000 0.937 22 F CB 1.029 40.067 39.000 0.063 0.000 1.146 22 F HN 0.344 nan 8.300 nan 0.000 0.442 23 I N 5.455 125.572 120.570 -0.754 0.000 2.498 23 I HA 0.721 4.890 4.170 -0.001 0.000 0.290 23 I C -0.882 174.783 176.117 -0.753 0.000 1.032 23 I CA -0.960 60.009 61.300 -0.552 0.000 1.073 23 I CB 1.995 39.833 38.000 -0.270 0.000 1.251 23 I HN 0.761 nan 8.210 nan 0.000 0.426 24 A N 5.866 128.379 122.820 -0.512 0.000 2.393 24 A HA 0.905 5.224 4.320 -0.001 0.000 0.306 24 A C -0.944 176.588 177.584 -0.087 0.000 1.050 24 A CA -0.586 51.277 52.037 -0.289 0.000 0.724 24 A CB 1.860 20.485 19.000 -0.625 0.000 1.248 24 A HN 0.611 nan 8.150 nan 0.000 0.424 25 V N -0.624 119.383 119.914 0.155 0.000 2.925 25 V HA 0.988 5.108 4.120 -0.001 0.000 0.311 25 V C 0.009 176.230 176.094 0.212 0.000 1.104 25 V CA -0.093 62.280 62.300 0.121 0.000 0.954 25 V CB 1.477 33.379 31.823 0.132 0.000 1.022 25 V HN 1.569 nan 8.190 nan 0.000 0.427 26 G N 1.904 110.594 108.800 -0.184 0.000 2.495 26 G HA2 0.738 4.698 3.960 -0.001 0.000 0.318 26 G HA3 0.738 4.698 3.960 -0.001 0.000 0.318 26 G C -1.993 172.638 174.900 -0.448 0.000 1.257 26 G CA -0.675 44.068 45.100 -0.596 0.000 0.962 26 G HN 0.692 nan 8.290 nan 0.000 0.483 27 Y N -0.134 120.189 120.300 0.039 0.000 2.576 27 Y HA 0.593 5.142 4.550 -0.001 0.000 0.346 27 Y C -0.244 176.000 175.900 0.574 0.000 1.018 27 Y CA -0.878 57.475 58.100 0.423 0.000 1.050 27 Y CB 2.932 41.620 38.460 0.380 0.000 1.280 27 Y HN 0.378 nan 8.280 nan 0.000 0.474 28 V N 3.456 123.791 119.914 0.700 0.000 2.409 28 V HA 0.307 4.426 4.120 -0.001 0.000 0.290 28 V C -0.441 175.917 176.094 0.441 0.000 1.017 28 V CA -0.822 61.736 62.300 0.430 0.000 0.841 28 V CB 0.823 32.779 31.823 0.222 0.000 1.003 28 V HN 0.976 nan 8.190 nan 0.000 0.426 29 D N 3.228 123.848 120.400 0.367 0.000 3.608 29 D HA -0.227 4.413 4.640 -0.001 0.000 0.152 29 D C 0.435 176.952 176.300 0.361 0.000 0.971 29 D CA 1.676 55.863 54.000 0.312 0.000 1.072 29 D CB -0.245 40.757 40.800 0.338 0.000 0.507 29 D HN 0.673 nan 8.370 nan 0.000 0.520 30 D N 0.835 121.457 120.400 0.371 0.000 2.460 30 D HA 0.155 4.794 4.640 -0.001 0.000 0.229 30 D C -0.322 176.427 176.300 0.748 0.000 1.170 30 D CA 0.424 54.700 54.000 0.459 0.000 0.827 30 D CB 0.117 41.041 40.800 0.207 0.000 0.973 30 D HN 0.044 nan 8.370 nan 0.000 0.496 31 T N 0.895 115.883 114.554 0.723 0.000 2.809 31 T HA 0.155 4.505 4.350 -0.001 0.000 0.296 31 T C 0.016 174.938 174.700 0.370 0.000 1.015 31 T CA -0.553 61.880 62.100 0.555 0.000 0.954 31 T CB 2.380 71.558 68.868 0.516 0.000 0.950 31 T HN -0.026 nan 8.240 nan 0.000 0.450 32 Q N 2.579 122.333 119.800 -0.077 0.000 2.332 32 Q HA 0.288 4.628 4.340 -0.001 0.000 0.263 32 Q C -0.171 175.771 176.000 -0.097 0.000 0.979 32 Q CA -0.104 55.352 55.803 -0.578 0.000 0.885 32 Q CB 0.367 28.617 28.738 -0.814 0.000 1.218 32 Q HN 0.831 nan 8.270 nan 0.000 0.405 33 F N 2.083 121.908 119.950 -0.209 0.000 2.834 33 F HA 0.309 4.836 4.527 -0.001 0.000 0.332 33 F C -0.402 175.321 175.800 -0.129 0.000 1.056 33 F CA -0.443 57.409 58.000 -0.247 0.000 1.178 33 F CB 0.329 39.086 39.000 -0.407 0.000 1.037 33 F HN 0.181 nan 8.300 nan 0.000 0.580 34 V N -0.431 119.147 119.914 -0.560 0.000 3.188 34 V HA 0.772 4.891 4.120 -0.001 0.000 0.305 34 V C -0.984 175.019 176.094 -0.152 0.000 1.232 34 V CA -1.066 61.114 62.300 -0.201 0.000 1.043 34 V CB 2.001 33.783 31.823 -0.068 0.000 1.068 34 V HN 0.588 nan 8.190 nan 0.000 0.439 35 R N 1.714 122.210 120.500 -0.005 0.000 2.680 35 R HA 0.711 5.050 4.340 -0.001 0.000 0.269 35 R C -2.768 173.548 176.300 0.025 0.000 1.026 35 R CA -0.484 55.591 56.100 -0.042 0.000 0.889 35 R CB 2.524 32.775 30.300 -0.082 0.000 1.241 35 R HN 1.035 nan 8.270 nan 0.000 0.463 36 F N 2.044 121.838 119.950 -0.260 0.000 2.588 36 F HA 0.420 4.947 4.527 0.000 0.000 0.314 36 F C -1.855 173.808 175.800 -0.229 0.000 1.134 36 F CA -0.559 57.288 58.000 -0.256 0.000 0.961 36 F CB 2.116 40.795 39.000 -0.534 0.000 1.239 36 F HN 0.619 nan 8.300 nan 0.000 0.448 37 D N 2.712 122.597 120.400 -0.859 0.000 2.686 37 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 37 D C 0.389 176.294 176.300 -0.657 0.000 1.260 37 D CA 0.005 53.685 54.000 -0.534 0.000 0.910 37 D CB 2.166 42.775 40.800 -0.318 0.000 1.323 37 D HN 0.533 nan 8.370 nan 0.000 0.561 38 S N 2.306 117.831 115.700 -0.291 0.000 2.474 38 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 38 S C 0.965 175.507 174.600 -0.096 0.000 0.997 38 S CA 0.681 58.821 58.200 -0.099 0.000 0.949 38 S CB 0.146 63.464 63.200 0.196 0.000 0.766 38 S HN 0.344 nan 8.310 nan 0.000 0.517 39 D N 1.951 122.281 120.400 -0.116 0.000 2.349 39 D HA 0.407 5.046 4.640 -0.001 0.000 0.215 39 D C 0.804 177.042 176.300 -0.103 0.000 1.016 39 D CA 0.411 54.363 54.000 -0.081 0.000 0.870 39 D CB 0.053 40.815 40.800 -0.063 0.000 0.917 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.332 123.055 122.820 -0.162 0.000 2.445 40 A HA 0.447 4.767 4.320 -0.001 0.000 0.242 40 A C 1.740 179.264 177.584 -0.100 0.000 1.075 40 A CA 0.374 52.324 52.037 -0.144 0.000 0.777 40 A CB 0.476 19.355 19.000 -0.201 0.000 1.013 40 A HN 0.156 nan 8.150 nan 0.000 0.493 41 A N 1.536 124.311 122.820 -0.075 0.000 1.903 41 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 41 A C 1.628 179.186 177.584 -0.043 0.000 1.191 41 A CA 2.416 54.422 52.037 -0.050 0.000 0.638 41 A CB -0.481 18.493 19.000 -0.044 0.000 0.823 41 A HN 1.628 nan 8.150 nan 0.000 0.451 42 S N 0.124 115.794 115.700 -0.050 0.000 2.259 42 S HA 0.507 4.977 4.470 -0.001 0.000 0.181 42 S C -3.016 171.559 174.600 -0.043 0.000 1.589 42 S CA -1.590 56.592 58.200 -0.029 0.000 1.234 42 S CB 0.225 63.415 63.200 -0.017 0.000 1.119 42 S HN 0.098 nan 8.310 nan 0.000 0.458 43 P HA 0.060 nan 4.420 nan 0.000 0.255 43 P C -0.612 176.723 177.300 0.059 0.000 1.161 43 P CA 0.583 63.598 63.100 -0.141 0.000 0.768 43 P CB -0.019 31.626 31.700 -0.091 0.000 0.746 44 R N 0.474 120.996 120.500 0.037 0.000 2.629 44 R HA 0.554 4.894 4.340 -0.001 0.000 0.266 44 R C -0.932 175.560 176.300 0.320 0.000 1.051 44 R CA -1.022 55.234 56.100 0.259 0.000 0.895 44 R CB 0.464 30.841 30.300 0.129 0.000 1.246 44 R HN 0.299 nan 8.270 nan 0.000 0.459 45 T N -0.404 114.466 114.554 0.526 0.000 2.888 45 T HA 0.224 4.574 4.350 -0.001 0.000 0.301 45 T C -0.274 174.611 174.700 0.308 0.000 1.001 45 T CA -0.380 62.048 62.100 0.547 0.000 1.147 45 T CB 0.740 70.029 68.868 0.702 0.000 0.931 45 T HN 0.626 nan 8.240 nan 0.000 0.541 46 E N 4.074 124.384 120.200 0.183 0.000 2.238 46 E HA 0.396 4.746 4.350 -0.001 0.000 0.267 46 E C -2.607 174.001 176.600 0.013 0.000 0.887 46 E CA -2.669 53.709 56.400 -0.036 0.000 0.769 46 E CB 2.071 31.724 29.700 -0.079 0.000 1.187 46 E HN 0.554 nan 8.360 nan 0.000 0.416 47 P HA 0.098 nan 4.420 nan 0.000 0.271 47 P C -0.175 177.092 177.300 -0.055 0.000 1.216 47 P CA -0.254 62.853 63.100 0.011 0.000 0.776 47 P CB 1.052 32.682 31.700 -0.117 0.000 0.881 48 R N 0.752 121.214 120.500 -0.062 0.000 2.531 48 R HA 0.470 4.809 4.340 -0.001 0.000 0.316 48 R C 0.112 176.341 176.300 -0.119 0.000 0.955 48 R CA -0.230 55.809 56.100 -0.100 0.000 1.120 48 R CB 0.783 31.009 30.300 -0.123 0.000 1.361 48 R HN 0.565 nan 8.270 nan 0.000 0.534 49 A N 0.842 123.542 122.820 -0.200 0.000 2.449 49 A HA 0.617 4.937 4.320 -0.001 0.000 0.302 49 A C -2.270 175.084 177.584 -0.383 0.000 1.048 49 A CA -1.281 50.575 52.037 -0.302 0.000 0.708 49 A CB 1.986 20.680 19.000 -0.510 0.000 1.274 49 A HN -0.194 nan 8.150 nan 0.000 0.410 50 P HA -0.169 nan 4.420 nan 0.000 0.215 50 P C 1.506 178.773 177.300 -0.055 0.000 1.157 50 P CA 2.034 65.089 63.100 -0.076 0.000 0.874 50 P CB -0.107 31.620 31.700 0.046 0.000 0.790 51 W N -0.595 120.737 121.300 0.053 0.000 2.392 51 W HA -0.070 4.589 4.660 -0.001 0.000 0.279 51 W C 1.515 178.082 176.519 0.079 0.000 1.225 51 W CA 0.232 57.607 57.345 0.049 0.000 1.233 51 W CB -1.677 27.792 29.460 0.015 0.000 1.122 51 W HN -0.058 nan 8.180 nan 0.000 0.561 52 I N 1.922 122.243 120.570 -0.414 0.000 2.617 52 I HA -0.145 4.024 4.170 -0.001 0.000 0.256 52 I C 2.316 178.550 176.117 0.195 0.000 1.167 52 I CA 1.342 62.533 61.300 -0.181 0.000 1.469 52 I CB -0.425 37.363 38.000 -0.354 0.000 1.098 52 I HN -0.091 nan 8.210 nan 0.000 0.436 53 E N 0.139 120.429 120.200 0.150 0.000 2.171 53 E HA -0.330 4.020 4.350 -0.001 0.000 0.197 53 E C 1.836 178.590 176.600 0.257 0.000 0.997 53 E CA 1.436 57.961 56.400 0.208 0.000 0.810 53 E CB -0.181 29.549 29.700 0.050 0.000 0.738 53 E HN 0.693 nan 8.360 nan 0.000 0.467 54 Q N 0.973 120.894 119.800 0.203 0.000 2.488 54 Q HA -0.017 4.322 4.340 -0.001 0.000 0.211 54 Q C 0.206 176.329 176.000 0.206 0.000 0.967 54 Q CA 0.661 56.573 55.803 0.181 0.000 0.926 54 Q CB 0.028 28.852 28.738 0.142 0.000 0.992 54 Q HN -0.001 nan 8.270 nan 0.000 0.506 55 E N 1.201 121.544 120.200 0.239 0.000 2.398 55 E HA 0.234 4.584 4.350 -0.001 0.000 0.263 55 E C 0.359 177.146 176.600 0.312 0.000 1.046 55 E CA 0.575 57.048 56.400 0.121 0.000 0.908 55 E CB 0.483 29.965 29.700 -0.362 0.000 0.963 55 E HN 0.421 nan 8.360 nan 0.000 0.431 56 G N 2.551 111.488 108.800 0.229 0.000 2.634 56 G HA2 0.115 4.074 3.960 -0.001 0.000 0.255 56 G HA3 0.115 4.074 3.960 -0.001 0.000 0.255 56 G C -1.393 173.749 174.900 0.404 0.000 1.205 56 G CA -0.844 44.425 45.100 0.282 0.000 0.884 56 G HN 0.339 nan 8.290 nan 0.000 0.549 57 P HA -0.087 nan 4.420 nan 0.000 0.222 57 P C 0.902 178.371 177.300 0.282 0.000 1.147 57 P CA 1.086 64.410 63.100 0.373 0.000 0.790 57 P CB 0.369 32.204 31.700 0.225 0.000 0.780 58 E N -0.490 119.834 120.200 0.208 0.000 2.077 58 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 58 E C 2.139 178.801 176.600 0.104 0.000 0.989 58 E CA 1.090 57.574 56.400 0.140 0.000 0.800 58 E CB -1.467 28.312 29.700 0.131 0.000 0.746 58 E HN 0.335 nan 8.360 nan 0.000 0.452 59 Y N -0.395 119.880 120.300 -0.041 0.000 2.145 59 Y HA -0.254 4.295 4.550 -0.001 0.000 0.286 59 Y C 1.692 177.404 175.900 -0.313 0.000 1.145 59 Y CA 1.706 59.656 58.100 -0.251 0.000 1.148 59 Y CB -0.385 37.830 38.460 -0.409 0.000 0.981 59 Y HN 0.066 nan 8.280 nan 0.000 0.507 60 W N 0.881 122.271 121.300 0.152 0.000 2.381 60 W HA -0.169 4.491 4.660 0.001 0.000 0.301 60 W C 2.169 178.673 176.519 -0.025 0.000 1.205 60 W CA 1.133 58.516 57.345 0.063 0.000 1.285 60 W CB -0.336 29.218 29.460 0.157 0.000 1.133 60 W HN 0.058 nan 8.180 nan 0.000 0.521 61 D N -0.161 120.349 120.400 0.184 0.000 2.183 61 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 61 D C 2.073 178.347 176.300 -0.042 0.000 0.969 61 D CA 1.023 55.075 54.000 0.087 0.000 0.842 61 D CB -0.309 40.543 40.800 0.085 0.000 0.957 61 D HN 0.025 nan 8.370 nan 0.000 0.484 62 R N 1.545 121.969 120.500 -0.126 0.000 2.075 62 R HA -0.008 4.332 4.340 -0.001 0.000 0.232 62 R C 1.688 177.765 176.300 -0.372 0.000 1.126 62 R CA 1.103 57.066 56.100 -0.228 0.000 0.963 62 R CB -0.651 29.500 30.300 -0.248 0.000 0.858 62 R HN 0.116 nan 8.270 nan 0.000 0.435 63 N N -0.746 117.680 118.700 -0.456 0.000 2.069 63 N HA -0.134 4.606 4.740 -0.001 0.000 0.191 63 N C 1.301 176.534 175.510 -0.461 0.000 1.031 63 N CA 2.177 54.873 53.050 -0.589 0.000 0.852 63 N CB -0.154 38.087 38.487 -0.411 0.000 1.018 63 N HN 0.296 nan 8.380 nan 0.000 0.423 64 T N 1.209 115.696 114.554 -0.111 0.000 2.788 64 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 64 T C 1.908 176.516 174.700 -0.154 0.000 1.044 64 T CA 1.040 63.138 62.100 -0.002 0.000 1.139 64 T CB -0.130 68.839 68.868 0.168 0.000 0.867 64 T HN 0.383 nan 8.240 nan 0.000 0.454 65 Q N 0.441 120.132 119.800 -0.181 0.000 2.084 65 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 65 Q C 2.257 178.085 176.000 -0.287 0.000 0.978 65 Q CA 1.354 57.046 55.803 -0.184 0.000 0.844 65 Q CB -0.286 28.359 28.738 -0.156 0.000 0.898 65 Q HN 0.518 nan 8.270 nan 0.000 0.426 66 I N 0.078 120.387 120.570 -0.436 0.000 2.179 66 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 66 I C 1.779 177.564 176.117 -0.554 0.000 1.088 66 I CA 0.961 61.939 61.300 -0.537 0.000 1.357 66 I CB -0.246 37.308 38.000 -0.744 0.000 1.051 66 I HN 0.214 nan 8.210 nan 0.000 0.409 67 F N 1.250 120.867 119.950 -0.555 0.000 2.234 67 F HA -0.131 4.396 4.527 0.000 0.000 0.299 67 F C 2.400 177.729 175.800 -0.785 0.000 1.087 67 F CA 1.106 58.609 58.000 -0.828 0.000 1.340 67 F CB -0.810 37.335 39.000 -1.426 0.000 1.031 67 F HN -0.054 nan 8.300 nan 0.000 0.500 68 K N -0.572 119.613 120.400 -0.357 0.000 2.097 68 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 68 K C 2.026 178.507 176.600 -0.198 0.000 1.050 68 K CA 1.675 57.865 56.287 -0.163 0.000 0.938 68 K CB -0.497 31.976 32.500 -0.044 0.000 0.718 68 K HN 0.159 nan 8.250 nan 0.000 0.442 69 T N 1.277 115.692 114.554 -0.231 0.000 2.737 69 T HA -0.107 4.243 4.350 -0.001 0.000 0.265 69 T C 1.484 176.030 174.700 -0.256 0.000 1.038 69 T CA 1.407 63.383 62.100 -0.207 0.000 1.144 69 T CB -0.339 68.408 68.868 -0.201 0.000 0.866 69 T HN 0.339 nan 8.240 nan 0.000 0.434 70 N N 0.347 118.828 118.700 -0.364 0.000 2.149 70 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 70 N C 1.861 176.994 175.510 -0.628 0.000 1.019 70 N CA 1.363 54.150 53.050 -0.438 0.000 0.857 70 N CB -0.169 37.952 38.487 -0.610 0.000 0.997 70 N HN 0.299 nan 8.380 nan 0.000 0.426 71 T N 1.106 115.199 114.554 -0.770 0.000 2.684 71 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 71 T C 1.809 176.415 174.700 -0.156 0.000 1.036 71 T CA 1.036 62.819 62.100 -0.528 0.000 1.148 71 T CB -0.117 68.661 68.868 -0.150 0.000 0.863 71 T HN 0.219 nan 8.240 nan 0.000 0.436 72 Q N 0.637 120.360 119.800 -0.129 0.000 2.123 72 Q HA -0.003 4.336 4.340 -0.001 0.000 0.199 72 Q C 2.620 178.580 176.000 -0.068 0.000 0.966 72 Q CA 1.228 56.994 55.803 -0.063 0.000 0.845 72 Q CB -1.100 27.599 28.738 -0.064 0.000 0.907 72 Q HN 0.479 nan 8.270 nan 0.000 0.439 73 T N 0.525 115.009 114.554 -0.117 0.000 2.788 73 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 73 T C 1.535 176.106 174.700 -0.216 0.000 1.044 73 T CA 1.175 63.173 62.100 -0.170 0.000 1.139 73 T CB -0.324 68.412 68.868 -0.220 0.000 0.867 73 T HN 0.273 nan 8.240 nan 0.000 0.454 74 Y N 1.125 121.365 120.300 -0.101 0.000 2.373 74 Y HA 0.073 4.622 4.550 -0.001 0.000 0.293 74 Y C 2.586 178.524 175.900 0.062 0.000 1.129 74 Y CA 0.593 58.690 58.100 -0.004 0.000 1.226 74 Y CB -0.115 38.426 38.460 0.135 0.000 1.000 74 Y HN 0.052 nan 8.280 nan 0.000 0.549 75 R N -0.350 120.244 120.500 0.157 0.000 2.115 75 R HA -0.169 4.171 4.340 -0.001 0.000 0.230 75 R C 1.997 178.342 176.300 0.076 0.000 1.111 75 R CA 1.464 57.648 56.100 0.140 0.000 0.976 75 R CB -0.113 30.245 30.300 0.096 0.000 0.870 75 R HN 0.206 nan 8.270 nan 0.000 0.445 76 E N 0.894 121.093 120.200 -0.002 0.000 2.072 76 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 76 E C 1.448 177.994 176.600 -0.091 0.000 0.982 76 E CA 1.288 57.657 56.400 -0.052 0.000 0.803 76 E CB -0.070 29.576 29.700 -0.090 0.000 0.755 76 E HN 0.161 nan 8.360 nan 0.000 0.453 77 N N 0.182 118.787 118.700 -0.159 0.000 2.149 77 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 77 N C 1.811 177.379 175.510 0.096 0.000 1.019 77 N CA 0.999 53.886 53.050 -0.272 0.000 0.857 77 N CB -0.235 37.805 38.487 -0.744 0.000 0.997 77 N HN 0.255 nan 8.380 nan 0.000 0.426 78 L N 0.640 122.030 121.223 0.277 0.000 2.093 78 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 78 L C 2.439 179.416 176.870 0.178 0.000 1.085 78 L CA 0.958 56.042 54.840 0.406 0.000 0.755 78 L CB -0.153 42.144 42.059 0.395 0.000 0.904 78 L HN 0.108 nan 8.230 nan 0.000 0.435 79 R N -0.067 120.481 120.500 0.081 0.000 2.073 79 R HA -0.071 4.269 4.340 -0.001 0.000 0.229 79 R C 2.269 178.525 176.300 -0.073 0.000 1.120 79 R CA 1.204 57.313 56.100 0.017 0.000 0.967 79 R CB -0.308 29.994 30.300 0.003 0.000 0.862 79 R HN 0.325 nan 8.270 nan 0.000 0.436 80 I N 0.718 121.191 120.570 -0.162 0.000 2.315 80 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 80 I C 2.571 178.370 176.117 -0.531 0.000 1.117 80 I CA 1.053 62.123 61.300 -0.385 0.000 1.404 80 I CB -0.369 37.323 38.000 -0.513 0.000 1.071 80 I HN 0.170 nan 8.210 nan 0.000 0.419 81 A N 1.037 123.664 122.820 -0.322 0.000 1.933 81 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 81 A C 2.296 179.809 177.584 -0.120 0.000 1.175 81 A CA 1.295 53.140 52.037 -0.320 0.000 0.628 81 A CB -0.766 17.880 19.000 -0.590 0.000 0.814 81 A HN 0.384 nan 8.150 nan 0.000 0.444 82 L N -0.931 120.251 121.223 -0.068 0.000 2.042 82 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 82 L C 2.893 179.782 176.870 0.031 0.000 1.076 82 L CA 1.565 56.408 54.840 0.005 0.000 0.749 82 L CB -0.563 41.510 42.059 0.023 0.000 0.893 82 L HN 0.399 nan 8.230 nan 0.000 0.432 83 R N -0.989 119.500 120.500 -0.017 0.000 2.066 83 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 83 R C 2.299 178.666 176.300 0.112 0.000 1.131 83 R CA 1.226 57.344 56.100 0.031 0.000 0.955 83 R CB -0.535 29.768 30.300 0.005 0.000 0.851 83 R HN 0.257 nan 8.270 nan 0.000 0.432 84 Y N -0.462 119.746 120.300 -0.153 0.000 2.333 84 Y HA -0.160 4.389 4.550 -0.001 0.000 0.290 84 Y C 1.169 176.784 175.900 -0.474 0.000 1.144 84 Y CA 0.572 58.470 58.100 -0.337 0.000 1.228 84 Y CB -0.327 37.853 38.460 -0.467 0.000 0.985 84 Y HN 0.093 nan 8.280 nan 0.000 0.542 85 Y N -0.372 120.001 120.300 0.122 0.000 2.660 85 Y HA 0.219 4.768 4.550 -0.001 0.000 0.254 85 Y C 0.291 176.224 175.900 0.055 0.000 1.176 85 Y CA -0.999 57.149 58.100 0.081 0.000 1.195 85 Y CB -0.408 38.104 38.460 0.087 0.000 1.190 85 Y HN 0.022 nan 8.280 nan 0.000 0.535 86 N N 1.478 120.263 118.700 0.140 0.000 2.714 86 N HA -0.235 4.505 4.740 -0.001 0.000 0.252 86 N C -0.605 174.970 175.510 0.107 0.000 1.014 86 N CA 0.868 53.977 53.050 0.099 0.000 0.735 86 N CB -1.137 37.398 38.487 0.080 0.000 0.924 86 N HN 0.573 nan 8.380 nan 0.000 0.540 87 Q N -0.275 119.592 119.800 0.111 0.000 2.215 87 Q HA 0.484 4.824 4.340 -0.001 0.000 0.256 87 Q C 0.304 176.363 176.000 0.097 0.000 0.972 87 Q CA -0.565 55.301 55.803 0.104 0.000 0.889 87 Q CB 1.543 30.323 28.738 0.069 0.000 1.281 87 Q HN 0.246 nan 8.270 nan 0.000 0.456 88 S N 0.254 116.024 115.700 0.117 0.000 2.603 88 S HA 0.021 4.491 4.470 -0.001 0.000 0.268 88 S C 0.397 175.073 174.600 0.127 0.000 1.317 88 S CA -0.207 58.055 58.200 0.104 0.000 1.012 88 S CB 0.601 63.855 63.200 0.090 0.000 0.926 88 S HN 0.628 nan 8.310 nan 0.000 0.539 89 E N 1.890 122.147 120.200 0.096 0.000 2.489 89 E HA 0.126 4.476 4.350 -0.001 0.000 0.193 89 E C 1.493 178.147 176.600 0.090 0.000 1.057 89 E CA 0.404 56.863 56.400 0.098 0.000 0.866 89 E CB 0.001 29.743 29.700 0.070 0.000 0.916 89 E HN 0.687 nan 8.360 nan 0.000 0.500 90 A N 1.084 123.952 122.820 0.079 0.000 2.132 90 A HA 0.192 4.512 4.320 -0.001 0.000 0.213 90 A C 1.298 178.903 177.584 0.035 0.000 1.154 90 A CA 0.493 52.560 52.037 0.051 0.000 0.753 90 A CB 0.142 19.165 19.000 0.038 0.000 0.826 90 A HN 0.211 nan 8.150 nan 0.000 0.469 91 G N -0.778 108.056 108.800 0.057 0.000 2.437 91 G HA2 0.433 4.392 3.960 -0.001 0.000 0.319 91 G HA3 0.433 4.392 3.960 -0.001 0.000 0.319 91 G C -0.250 174.555 174.900 -0.157 0.000 1.158 91 G CA 0.117 45.181 45.100 -0.060 0.000 0.899 91 G HN 0.194 nan 8.290 nan 0.000 0.502 92 S N -0.107 115.404 115.700 -0.316 0.000 2.499 92 S HA 0.543 5.013 4.470 -0.001 0.000 0.279 92 S C -0.496 173.756 174.600 -0.580 0.000 1.219 92 S CA -0.726 57.312 58.200 -0.270 0.000 1.062 92 S CB 0.196 63.299 63.200 -0.161 0.000 0.978 92 S HN 0.572 nan 8.310 nan 0.000 0.489 93 H N 1.749 120.799 119.070 -0.033 0.000 2.894 93 H HA 0.513 5.069 4.556 -0.000 0.000 0.368 93 H C -0.717 174.553 175.328 -0.097 0.000 1.181 93 H CA -0.595 55.371 56.048 -0.137 0.000 1.146 93 H CB 1.926 31.627 29.762 -0.102 0.000 1.839 93 H HN 0.537 nan 8.280 nan 0.000 0.557 94 T N 0.926 115.409 114.554 -0.118 0.000 2.886 94 T HA 0.247 4.597 4.350 -0.001 0.000 0.292 94 T C -0.887 173.792 174.700 -0.035 0.000 1.012 94 T CA -0.663 61.422 62.100 -0.026 0.000 0.982 94 T CB 1.414 70.246 68.868 -0.059 0.000 1.018 94 T HN 0.362 nan 8.240 nan 0.000 0.451 95 W N 1.727 123.187 121.300 0.267 0.000 2.587 95 W HA 0.570 5.230 4.660 0.000 0.000 0.324 95 W C -0.112 176.572 176.519 0.274 0.000 1.040 95 W CA -0.574 56.998 57.345 0.378 0.000 1.222 95 W CB 1.673 31.460 29.460 0.545 0.000 1.381 95 W HN 0.477 nan 8.180 nan 0.000 0.483 96 Q N 1.942 122.104 119.800 0.602 0.000 2.372 96 Q HA 0.677 5.017 4.340 -0.001 0.000 0.273 96 Q C -0.922 175.276 176.000 0.330 0.000 1.078 96 Q CA -0.779 55.243 55.803 0.366 0.000 0.806 96 Q CB 2.954 31.837 28.738 0.242 0.000 1.332 96 Q HN 0.241 nan 8.270 nan 0.000 0.435 97 T N 1.950 116.602 114.554 0.162 0.000 2.952 97 T HA 0.514 4.864 4.350 -0.001 0.000 0.305 97 T C -1.285 173.344 174.700 -0.118 0.000 1.064 97 T CA -0.669 61.371 62.100 -0.100 0.000 1.008 97 T CB 1.401 70.112 68.868 -0.262 0.000 1.078 97 T HN 0.423 nan 8.240 nan 0.000 0.459 98 M N 3.439 122.910 119.600 -0.216 0.000 2.393 98 M HA 0.595 5.075 4.480 -0.001 0.000 0.316 98 M C -2.197 173.910 176.300 -0.322 0.000 1.087 98 M CA -0.666 54.474 55.300 -0.266 0.000 0.937 98 M CB 1.544 34.062 32.600 -0.137 0.000 1.668 98 M HN 0.761 nan 8.290 nan 0.000 0.438 99 Y N 1.382 121.538 120.300 -0.240 0.000 2.536 99 Y HA 0.828 5.377 4.550 -0.001 0.000 0.347 99 Y C 0.414 176.324 175.900 0.016 0.000 1.000 99 Y CA -0.321 57.762 58.100 -0.028 0.000 1.051 99 Y CB 2.717 41.183 38.460 0.010 0.000 1.259 99 Y HN 0.854 nan 8.280 nan 0.000 0.468 100 G N 0.044 109.046 108.800 0.337 0.000 2.556 100 G HA2 0.477 4.436 3.960 -0.001 0.000 0.294 100 G HA3 0.477 4.436 3.960 -0.001 0.000 0.294 100 G C -1.891 173.207 174.900 0.331 0.000 1.516 100 G CA -0.873 44.397 45.100 0.284 0.000 0.824 100 G HN 0.981 nan 8.290 nan 0.000 0.535 101 c N 0.503 119.262 118.600 0.264 0.000 2.482 101 c HA 0.853 5.423 4.570 -0.001 0.000 0.317 101 c C -0.950 173.250 174.090 0.182 0.000 1.197 101 c CA -1.414 55.031 56.329 0.194 0.000 1.432 101 c CB 1.453 44.034 42.510 0.120 0.000 2.062 101 c HN 0.645 nan 8.230 nan 0.000 0.471 102 D N 2.009 122.503 120.400 0.157 0.000 2.192 102 D HA 0.648 5.288 4.640 -0.001 0.000 0.246 102 D C -0.494 175.856 176.300 0.084 0.000 1.042 102 D CA -0.089 53.991 54.000 0.134 0.000 0.847 102 D CB 2.318 43.204 40.800 0.145 0.000 1.186 102 D HN 0.493 nan 8.370 nan 0.000 0.461 103 V N 0.921 120.887 119.914 0.085 0.000 2.769 103 V HA 0.686 4.806 4.120 -0.001 0.000 0.312 103 V C 0.737 176.860 176.094 0.048 0.000 1.061 103 V CA -0.701 61.636 62.300 0.063 0.000 0.931 103 V CB 2.259 34.127 31.823 0.075 0.000 1.010 103 V HN 0.638 nan 8.190 nan 0.000 0.433 104 G N 2.799 111.616 108.800 0.027 0.000 2.522 104 G HA2 0.464 4.423 3.960 -0.001 0.000 0.304 104 G HA3 0.464 4.423 3.960 -0.001 0.000 0.304 104 G C -1.899 173.015 174.900 0.023 0.000 1.210 104 G CA -1.160 43.947 45.100 0.011 0.000 0.960 104 G HN 0.572 nan 8.290 nan 0.000 0.497 105 P HA -0.147 nan 4.420 nan 0.000 0.218 105 P C 1.233 178.548 177.300 0.025 0.000 1.152 105 P CA 1.667 64.781 63.100 0.023 0.000 0.857 105 P CB 0.181 31.883 31.700 0.004 0.000 0.787 106 D N -2.272 118.135 120.400 0.011 0.000 2.336 106 D HA 0.045 4.684 4.640 -0.001 0.000 0.229 106 D C 1.343 177.644 176.300 0.001 0.000 1.061 106 D CA 0.756 54.758 54.000 0.003 0.000 0.875 106 D CB -0.814 39.984 40.800 -0.003 0.000 0.904 106 D HN 0.255 nan 8.370 nan 0.000 0.525 107 G N 0.890 109.697 108.800 0.012 0.000 2.159 107 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.256 107 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.256 107 G C 0.191 175.090 174.900 -0.001 0.000 0.977 107 G CA -0.055 45.048 45.100 0.006 0.000 0.652 107 G HN 0.458 nan 8.290 nan 0.000 0.531 108 R N -0.489 120.010 120.500 -0.001 0.000 2.486 108 R HA 0.582 4.921 4.340 -0.001 0.000 0.286 108 R C 0.290 176.590 176.300 0.000 0.000 0.999 108 R CA -1.062 55.034 56.100 -0.006 0.000 0.993 108 R CB 1.421 31.715 30.300 -0.010 0.000 1.084 108 R HN 0.212 nan 8.270 nan 0.000 0.487 109 L N 3.097 124.317 121.223 -0.004 0.000 2.628 109 L HA -0.104 4.235 4.340 -0.001 0.000 0.274 109 L C 0.695 177.563 176.870 -0.004 0.000 1.209 109 L CA 0.846 55.685 54.840 -0.001 0.000 0.930 109 L CB 0.211 42.263 42.059 -0.011 0.000 1.183 109 L HN 0.691 nan 8.230 nan 0.000 0.492 110 L N 4.930 126.155 121.223 0.004 0.000 2.253 110 L HA 0.200 4.539 4.340 -0.001 0.000 0.205 110 L C 0.682 177.539 176.870 -0.022 0.000 1.078 110 L CA 0.360 55.199 54.840 -0.002 0.000 0.805 110 L CB -0.151 41.916 42.059 0.013 0.000 0.963 110 L HN 0.849 nan 8.230 nan 0.000 0.459 111 R N -1.474 119.007 120.500 -0.033 0.000 3.112 111 R HA 0.424 4.763 4.340 -0.001 0.000 0.271 111 R C -1.131 175.077 176.300 -0.153 0.000 1.008 111 R CA -0.446 55.589 56.100 -0.109 0.000 0.903 111 R CB 0.107 30.310 30.300 -0.161 0.000 1.267 111 R HN -0.118 nan 8.270 nan 0.000 0.514 112 G N 1.009 109.682 108.800 -0.212 0.000 2.454 112 G HA2 0.684 4.644 3.960 -0.001 0.000 0.329 112 G HA3 0.684 4.644 3.960 -0.001 0.000 0.329 112 G C -1.170 173.538 174.900 -0.319 0.000 1.177 112 G CA -0.568 44.448 45.100 -0.140 0.000 0.951 112 G HN 0.564 nan 8.290 nan 0.000 0.485 113 H N -0.015 119.103 119.070 0.079 0.000 2.851 113 H HA 0.468 5.024 4.556 0.000 0.000 0.372 113 H C -1.193 174.160 175.328 0.042 0.000 1.158 113 H CA -0.733 55.347 56.048 0.054 0.000 1.159 113 H CB 2.752 32.539 29.762 0.043 0.000 1.757 113 H HN 0.525 nan 8.280 nan 0.000 0.546 114 N N 1.825 120.605 118.700 0.133 0.000 2.752 114 N HA 0.085 4.824 4.740 -0.001 0.000 0.268 114 N C -1.708 173.894 175.510 0.153 0.000 1.190 114 N CA -0.172 52.862 53.050 -0.027 0.000 0.897 114 N CB 1.453 39.939 38.487 -0.001 0.000 1.515 114 N HN 0.576 nan 8.380 nan 0.000 0.567 115 Q N 1.757 121.612 119.800 0.092 0.000 2.397 115 Q HA 0.481 4.820 4.340 -0.001 0.000 0.275 115 Q C -1.388 174.784 176.000 0.287 0.000 1.090 115 Q CA -0.724 55.249 55.803 0.284 0.000 0.809 115 Q CB 2.481 31.350 28.738 0.220 0.000 1.362 115 Q HN 0.491 nan 8.270 nan 0.000 0.431 116 Y N -0.177 120.347 120.300 0.374 0.000 2.485 116 Y HA 0.752 5.302 4.550 -0.001 0.000 0.345 116 Y C -0.490 175.736 175.900 0.545 0.000 0.998 116 Y CA -0.757 57.648 58.100 0.508 0.000 1.059 116 Y CB 2.397 41.234 38.460 0.628 0.000 1.234 116 Y HN 0.668 nan 8.280 nan 0.000 0.461 117 A N 2.255 125.496 122.820 0.701 0.000 2.427 117 A HA 0.615 4.934 4.320 -0.001 0.000 0.298 117 A C -2.464 175.293 177.584 0.288 0.000 1.036 117 A CA -0.639 51.673 52.037 0.458 0.000 0.701 117 A CB 0.892 20.058 19.000 0.276 0.000 1.250 117 A HN 0.622 nan 8.150 nan 0.000 0.412 118 Y N 1.898 122.083 120.300 -0.191 0.000 2.328 118 Y HA 0.453 5.002 4.550 -0.000 0.000 0.337 118 Y C -0.007 175.661 175.900 -0.385 0.000 0.966 118 Y CA -0.717 56.926 58.100 -0.761 0.000 1.136 118 Y CB 0.996 38.712 38.460 -1.239 0.000 1.170 118 Y HN 0.883 nan 8.280 nan 0.000 0.470 119 D N 4.523 124.467 120.400 -0.761 0.000 2.772 119 D HA -0.188 4.451 4.640 -0.001 0.000 0.233 119 D C 1.141 177.288 176.300 -0.255 0.000 1.143 119 D CA 1.886 55.561 54.000 -0.541 0.000 0.700 119 D CB -1.207 39.184 40.800 -0.682 0.000 1.076 119 D HN 1.262 nan 8.370 nan 0.000 0.430 120 G N -0.734 107.982 108.800 -0.139 0.000 2.159 120 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.256 120 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.256 120 G C 0.243 175.140 174.900 -0.005 0.000 0.977 120 G CA 0.725 45.797 45.100 -0.047 0.000 0.652 120 G HN 0.476 nan 8.290 nan 0.000 0.531 121 K N 1.060 121.461 120.400 0.001 0.000 2.244 121 K HA 0.373 4.693 4.320 -0.001 0.000 0.260 121 K C -0.495 176.204 176.600 0.166 0.000 0.951 121 K CA -0.978 55.346 56.287 0.061 0.000 0.826 121 K CB 1.274 33.791 32.500 0.029 0.000 1.108 121 K HN 0.109 nan 8.250 nan 0.000 0.433 122 D N 1.915 122.422 120.400 0.178 0.000 2.583 122 D HA -0.135 4.504 4.640 -0.001 0.000 0.232 122 D C 0.007 176.504 176.300 0.329 0.000 1.128 122 D CA 1.004 55.153 54.000 0.248 0.000 0.859 122 D CB 0.556 41.466 40.800 0.184 0.000 1.169 122 D HN 0.549 nan 8.370 nan 0.000 0.481 123 Y N 2.939 123.413 120.300 0.290 0.000 2.740 123 Y HA 0.363 4.913 4.550 -0.001 0.000 0.257 123 Y C 0.223 176.267 175.900 0.241 0.000 1.064 123 Y CA 0.091 58.378 58.100 0.311 0.000 1.351 123 Y CB 0.776 39.538 38.460 0.502 0.000 1.439 123 Y HN 0.422 nan 8.280 nan 0.000 0.488 124 I N 0.531 121.320 120.570 0.365 0.000 2.841 124 I HA 0.643 4.813 4.170 -0.001 0.000 0.298 124 I C -1.943 174.455 176.117 0.468 0.000 1.304 124 I CA -1.005 60.432 61.300 0.229 0.000 1.019 124 I CB 2.086 40.079 38.000 -0.010 0.000 1.282 124 I HN 0.142 nan 8.210 nan 0.000 0.432 125 A N 5.844 128.946 122.820 0.470 0.000 2.486 125 A HA 0.663 4.983 4.320 -0.001 0.000 0.300 125 A C -1.756 176.108 177.584 0.468 0.000 1.048 125 A CA -0.522 51.801 52.037 0.477 0.000 0.696 125 A CB 1.715 20.896 19.000 0.302 0.000 1.278 125 A HN 0.650 nan 8.150 nan 0.000 0.405 126 L N 2.079 123.473 121.223 0.285 0.000 2.367 126 L HA 0.297 4.636 4.340 -0.001 0.000 0.275 126 L C 0.131 176.929 176.870 -0.120 0.000 1.129 126 L CA -0.031 54.662 54.840 -0.246 0.000 0.839 126 L CB 0.128 41.940 42.059 -0.411 0.000 1.133 126 L HN 0.713 nan 8.230 nan 0.000 0.453 127 N N 2.985 121.579 118.700 -0.176 0.000 2.354 127 N HA -0.027 4.712 4.740 -0.001 0.000 0.246 127 N C 0.694 176.138 175.510 -0.109 0.000 1.285 127 N CA -0.034 52.964 53.050 -0.087 0.000 0.925 127 N CB 0.477 38.923 38.487 -0.069 0.000 1.174 127 N HN 0.749 nan 8.380 nan 0.000 0.478 128 E N 0.190 120.345 120.200 -0.075 0.000 2.265 128 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 128 E C 0.216 176.759 176.600 -0.095 0.000 0.996 128 E CA 1.181 57.525 56.400 -0.093 0.000 0.832 128 E CB 0.054 29.714 29.700 -0.067 0.000 0.756 128 E HN 0.561 nan 8.360 nan 0.000 0.491 129 D N 0.164 120.512 120.400 -0.087 0.000 2.371 129 D HA -0.164 4.475 4.640 -0.001 0.000 0.221 129 D C 1.009 177.249 176.300 -0.101 0.000 0.986 129 D CA 0.356 54.308 54.000 -0.079 0.000 0.899 129 D CB -0.402 40.359 40.800 -0.065 0.000 0.902 129 D HN 0.362 nan 8.370 nan 0.000 0.530 130 L N -0.723 120.414 121.223 -0.142 0.000 3.976 130 L HA -0.259 4.081 4.340 -0.001 0.000 0.418 130 L C 0.440 177.198 176.870 -0.186 0.000 1.177 130 L CA 0.652 55.389 54.840 -0.170 0.000 0.968 130 L CB -2.321 39.677 42.059 -0.102 0.000 1.933 130 L HN 0.110 nan 8.230 nan 0.000 0.976 131 S N -2.452 113.127 115.700 -0.201 0.000 2.651 131 S HA 0.181 4.651 4.470 -0.001 0.000 0.259 131 S C 0.462 174.950 174.600 -0.187 0.000 1.073 131 S CA 0.333 58.440 58.200 -0.154 0.000 1.090 131 S CB 1.086 64.242 63.200 -0.074 0.000 1.042 131 S HN 0.627 nan 8.310 nan 0.000 0.581 132 S N -0.078 115.461 115.700 -0.268 0.000 2.704 132 S HA 0.835 5.305 4.470 -0.001 0.000 0.296 132 S C -1.746 172.636 174.600 -0.363 0.000 1.138 132 S CA -0.914 57.168 58.200 -0.196 0.000 0.875 132 S CB 1.186 64.366 63.200 -0.033 0.000 1.151 132 S HN 0.349 nan 8.310 nan 0.000 0.500 133 W N -0.204 121.143 121.300 0.078 0.000 2.820 133 W HA 0.672 5.331 4.660 -0.001 0.000 0.350 133 W C -0.639 175.909 176.519 0.049 0.000 1.116 133 W CA -0.605 56.794 57.345 0.090 0.000 1.146 133 W CB 1.859 31.391 29.460 0.120 0.000 1.433 133 W HN 0.591 nan 8.180 nan 0.000 0.561 134 T N 1.986 116.728 114.554 0.313 0.000 2.847 134 T HA 0.642 4.991 4.350 -0.001 0.000 0.291 134 T C -0.525 174.253 174.700 0.129 0.000 0.998 134 T CA -0.471 61.730 62.100 0.169 0.000 0.967 134 T CB 0.783 69.729 68.868 0.130 0.000 0.954 134 T HN 0.511 nan 8.240 nan 0.000 0.441 135 A N 2.054 124.894 122.820 0.033 0.000 2.301 135 A HA 0.786 5.106 4.320 -0.001 0.000 0.312 135 A C 1.281 178.827 177.584 -0.063 0.000 1.182 135 A CA -0.474 51.510 52.037 -0.088 0.000 0.826 135 A CB 0.601 19.493 19.000 -0.180 0.000 1.134 135 A HN 0.953 nan 8.150 nan 0.000 0.501 136 A N 1.804 124.577 122.820 -0.078 0.000 2.021 136 A HA 0.333 4.652 4.320 -0.001 0.000 0.216 136 A C 0.626 178.200 177.584 -0.016 0.000 1.163 136 A CA 1.632 53.664 52.037 -0.008 0.000 0.676 136 A CB -0.316 18.718 19.000 0.056 0.000 0.818 136 A HN 0.934 nan 8.150 nan 0.000 0.453 137 D N -4.402 115.955 120.400 -0.071 0.000 2.812 137 D HA 0.280 4.920 4.640 -0.001 0.000 0.318 137 D C 0.688 176.916 176.300 -0.121 0.000 1.234 137 D CA 0.305 54.282 54.000 -0.039 0.000 0.989 137 D CB -0.113 40.731 40.800 0.073 0.000 1.442 137 D HN -0.047 nan 8.370 nan 0.000 0.537 138 T N -3.317 111.173 114.554 -0.106 0.000 2.962 138 T HA 0.067 4.416 4.350 -0.001 0.000 0.270 138 T C 1.777 176.306 174.700 -0.284 0.000 1.088 138 T CA 1.103 63.102 62.100 -0.169 0.000 1.127 138 T CB -0.533 68.256 68.868 -0.132 0.000 0.883 138 T HN 0.534 nan 8.240 nan 0.000 0.493 139 A N 1.742 124.372 122.820 -0.316 0.000 1.897 139 A HA 0.515 4.834 4.320 -0.001 0.000 0.215 139 A C 2.783 180.098 177.584 -0.449 0.000 1.181 139 A CA 1.310 53.055 52.037 -0.487 0.000 0.620 139 A CB -1.283 17.389 19.000 -0.546 0.000 0.821 139 A HN 0.680 nan 8.150 nan 0.000 0.443 140 A N -0.519 121.987 122.820 -0.522 0.000 2.019 140 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 140 A C 2.050 179.313 177.584 -0.535 0.000 1.164 140 A CA 1.534 53.053 52.037 -0.865 0.000 0.644 140 A CB -0.517 17.845 19.000 -1.064 0.000 0.805 140 A HN 0.664 nan 8.150 nan 0.000 0.449 141 Q N -0.581 118.988 119.800 -0.385 0.000 2.167 141 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 141 Q C 1.853 177.659 176.000 -0.324 0.000 0.970 141 Q CA 1.042 56.670 55.803 -0.291 0.000 0.855 141 Q CB -0.235 28.376 28.738 -0.211 0.000 0.911 141 Q HN 0.603 nan 8.270 nan 0.000 0.438 142 I N 0.505 120.832 120.570 -0.404 0.000 2.179 142 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 142 I C 2.130 178.007 176.117 -0.400 0.000 1.088 142 I CA 1.516 62.567 61.300 -0.416 0.000 1.357 142 I CB -1.392 36.215 38.000 -0.655 0.000 1.051 142 I HN 0.194 nan 8.210 nan 0.000 0.409 143 T N 0.467 114.738 114.554 -0.472 0.000 2.788 143 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 143 T C 1.863 176.037 174.700 -0.876 0.000 1.044 143 T CA 1.460 63.137 62.100 -0.705 0.000 1.139 143 T CB -0.228 68.158 68.868 -0.804 0.000 0.867 143 T HN 0.379 nan 8.240 nan 0.000 0.454 144 Q N 1.124 120.540 119.800 -0.640 0.000 2.030 144 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 144 Q C 2.513 178.363 176.000 -0.249 0.000 0.986 144 Q CA 1.701 57.221 55.803 -0.470 0.000 0.843 144 Q CB -0.093 28.494 28.738 -0.251 0.000 0.904 144 Q HN 0.639 nan 8.270 nan 0.000 0.420 145 R N 0.146 120.532 120.500 -0.190 0.000 2.120 145 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 145 R C 2.185 178.444 176.300 -0.069 0.000 1.123 145 R CA 1.710 57.754 56.100 -0.093 0.000 0.975 145 R CB -0.391 29.852 30.300 -0.095 0.000 0.866 145 R HN 0.096 nan 8.270 nan 0.000 0.446 146 K N 0.089 120.406 120.400 -0.138 0.000 2.057 146 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 146 K C 1.424 178.084 176.600 0.100 0.000 1.050 146 K CA 1.396 57.646 56.287 -0.062 0.000 0.935 146 K CB -0.018 32.393 32.500 -0.148 0.000 0.715 146 K HN 0.256 nan 8.250 nan 0.000 0.439 147 W N 1.649 122.825 121.300 -0.207 0.000 2.476 147 W HA 0.024 4.684 4.660 -0.000 0.000 0.281 147 W C 1.660 178.167 176.519 -0.019 0.000 1.230 147 W CA 0.454 57.679 57.345 -0.200 0.000 1.287 147 W CB -0.430 28.702 29.460 -0.546 0.000 1.108 147 W HN 0.227 nan 8.180 nan 0.000 0.567 148 E N 0.112 120.442 120.200 0.217 0.000 2.072 148 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 148 E C 2.296 178.984 176.600 0.146 0.000 0.985 148 E CA 1.342 57.876 56.400 0.224 0.000 0.801 148 E CB -0.421 29.383 29.700 0.173 0.000 0.750 148 E HN 0.084 nan 8.360 nan 0.000 0.452 149 A N 1.139 124.020 122.820 0.101 0.000 2.070 149 A HA -0.002 4.318 4.320 -0.001 0.000 0.220 149 A C 2.140 179.768 177.584 0.073 0.000 1.159 149 A CA 1.466 53.545 52.037 0.069 0.000 0.656 149 A CB -0.197 18.828 19.000 0.042 0.000 0.800 149 A HN 0.249 nan 8.150 nan 0.000 0.453 150 A N -1.556 121.323 122.820 0.097 0.000 2.430 150 A HA 0.425 4.745 4.320 -0.001 0.000 0.243 150 A C 0.896 178.525 177.584 0.076 0.000 1.254 150 A CA 0.007 52.088 52.037 0.073 0.000 0.914 150 A CB -0.170 18.871 19.000 0.068 0.000 0.998 150 A HN 0.412 nan 8.150 nan 0.000 0.515 151 R N 0.018 120.587 120.500 0.114 0.000 3.251 151 R HA -0.166 4.174 4.340 -0.001 0.000 0.249 151 R C 0.218 176.590 176.300 0.120 0.000 0.949 151 R CA 0.658 56.833 56.100 0.124 0.000 0.645 151 R CB -1.250 29.097 30.300 0.079 0.000 1.065 151 R HN 0.532 nan 8.270 nan 0.000 0.452 152 E N 0.177 120.470 120.200 0.156 0.000 2.106 152 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 152 E C 2.125 178.845 176.600 0.199 0.000 0.984 152 E CA 1.398 57.851 56.400 0.089 0.000 0.806 152 E CB -0.062 29.559 29.700 -0.131 0.000 0.750 152 E HN 0.611 nan 8.360 nan 0.000 0.458 153 A N 1.362 124.379 122.820 0.329 0.000 1.940 153 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 153 A C 2.022 179.628 177.584 0.037 0.000 1.176 153 A CA 1.809 53.907 52.037 0.100 0.000 0.631 153 A CB -0.415 18.552 19.000 -0.057 0.000 0.814 153 A HN 0.131 nan 8.150 nan 0.000 0.446 154 E N -0.283 119.953 120.200 0.061 0.000 2.072 154 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 154 E C 2.297 178.925 176.600 0.046 0.000 0.985 154 E CA 1.307 57.731 56.400 0.040 0.000 0.801 154 E CB -0.142 29.583 29.700 0.042 0.000 0.750 154 E HN 0.557 nan 8.360 nan 0.000 0.452 155 Q N -0.221 119.611 119.800 0.053 0.000 2.123 155 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 155 Q C 2.191 178.245 176.000 0.090 0.000 0.966 155 Q CA 0.685 56.519 55.803 0.053 0.000 0.845 155 Q CB -0.209 28.542 28.738 0.023 0.000 0.907 155 Q HN 0.244 nan 8.270 nan 0.000 0.439 156 L N 0.985 122.267 121.223 0.099 0.000 2.056 156 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 156 L C 2.512 179.479 176.870 0.161 0.000 1.078 156 L CA 1.644 56.579 54.840 0.159 0.000 0.749 156 L CB -0.558 41.593 42.059 0.153 0.000 0.901 156 L HN 0.068 nan 8.230 nan 0.000 0.433 157 R N -0.107 120.439 120.500 0.076 0.000 2.083 157 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 157 R C 2.154 178.491 176.300 0.062 0.000 1.137 157 R CA 1.804 57.931 56.100 0.045 0.000 0.951 157 R CB -0.667 29.637 30.300 0.005 0.000 0.851 157 R HN 0.388 nan 8.270 nan 0.000 0.434 158 A N -0.262 122.602 122.820 0.073 0.000 1.908 158 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 158 A C 2.161 179.797 177.584 0.086 0.000 1.181 158 A CA 1.539 53.615 52.037 0.065 0.000 0.627 158 A CB -1.058 17.981 19.000 0.065 0.000 0.818 158 A HN 0.656 nan 8.150 nan 0.000 0.445 159 Y N 0.572 120.892 120.300 0.034 0.000 2.114 159 Y HA -0.168 4.381 4.550 -0.001 0.000 0.284 159 Y C 1.963 177.906 175.900 0.072 0.000 1.143 159 Y CA 1.951 60.079 58.100 0.046 0.000 1.135 159 Y CB -0.389 38.088 38.460 0.029 0.000 0.980 159 Y HN 0.204 nan 8.280 nan 0.000 0.499 160 L N 0.052 121.299 121.223 0.040 0.000 2.046 160 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 160 L C 2.264 179.089 176.870 -0.076 0.000 1.077 160 L CA 1.884 56.710 54.840 -0.025 0.000 0.747 160 L CB -0.519 41.611 42.059 0.118 0.000 0.896 160 L HN 0.313 nan 8.230 nan 0.000 0.432 161 E N -0.568 119.607 120.200 -0.042 0.000 2.299 161 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 161 E C 1.787 178.354 176.600 -0.055 0.000 0.998 161 E CA 0.589 56.966 56.400 -0.039 0.000 0.851 161 E CB 0.147 29.836 29.700 -0.019 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 1.006 109.763 108.800 -0.072 0.000 2.606 162 G HA2 0.007 3.967 3.960 -0.001 0.000 0.213 162 G HA3 0.007 3.967 3.960 -0.001 0.000 0.213 162 G C 1.313 176.162 174.900 -0.085 0.000 2.020 162 G CA -0.327 44.737 45.100 -0.060 0.000 0.814 162 G HN -0.022 nan 8.290 nan 0.000 0.685 163 L N 0.108 121.283 121.223 -0.080 0.000 2.021 163 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 163 L C 3.036 179.893 176.870 -0.022 0.000 1.074 163 L CA 1.464 56.319 54.840 0.025 0.000 0.760 163 L CB -0.569 41.554 42.059 0.106 0.000 0.889 163 L HN 0.465 nan 8.230 nan 0.000 0.433 164 c N -0.221 118.122 118.600 -0.428 0.000 2.388 164 c HA -0.177 4.393 4.570 -0.001 0.000 0.277 164 c C 2.907 176.995 174.090 -0.002 0.000 1.210 164 c CA 1.449 57.628 56.329 -0.250 0.000 1.743 164 c CB -0.616 41.676 42.510 -0.364 0.000 2.047 164 c HN 0.533 nan 8.230 nan 0.000 0.458 165 V N -0.704 119.183 119.914 -0.044 0.000 2.515 165 V HA -0.120 4.000 4.120 -0.001 0.000 0.250 165 V C 2.108 178.181 176.094 -0.037 0.000 1.058 165 V CA 2.344 64.636 62.300 -0.012 0.000 1.064 165 V CB -1.119 30.690 31.823 -0.025 0.000 0.675 165 V HN 0.629 nan 8.190 nan 0.000 0.461 166 E N -0.291 119.870 120.200 -0.065 0.000 2.072 166 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 166 E C 1.849 178.294 176.600 -0.257 0.000 0.985 166 E CA 1.803 58.104 56.400 -0.165 0.000 0.801 166 E CB -0.267 29.313 29.700 -0.199 0.000 0.750 166 E HN 0.767 nan 8.360 nan 0.000 0.452 167 W N 0.590 121.796 121.300 -0.157 0.000 2.436 167 W HA -0.059 4.601 4.660 -0.001 0.000 0.284 167 W C 2.091 178.349 176.519 -0.435 0.000 1.225 167 W CA 0.124 57.291 57.345 -0.298 0.000 1.271 167 W CB -0.171 29.196 29.460 -0.155 0.000 1.114 167 W HN 0.125 nan 8.180 nan 0.000 0.559 168 L N 1.009 122.254 121.223 0.037 0.000 2.056 168 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 168 L C 2.288 179.121 176.870 -0.062 0.000 1.078 168 L CA 1.900 56.773 54.840 0.054 0.000 0.749 168 L CB -0.794 41.328 42.059 0.104 0.000 0.901 168 L HN -0.095 nan 8.230 nan 0.000 0.433 169 R N -0.717 119.724 120.500 -0.099 0.000 2.096 169 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 169 R C 2.451 178.645 176.300 -0.176 0.000 1.127 169 R CA 1.601 57.625 56.100 -0.127 0.000 0.968 169 R CB -0.408 29.820 30.300 -0.120 0.000 0.861 169 R HN 0.410 nan 8.270 nan 0.000 0.440 170 R N 0.056 120.407 120.500 -0.249 0.000 2.075 170 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 170 R C 1.987 178.195 176.300 -0.153 0.000 1.126 170 R CA 1.401 57.342 56.100 -0.266 0.000 0.963 170 R CB -0.115 29.912 30.300 -0.455 0.000 0.858 170 R HN 0.307 nan 8.270 nan 0.000 0.435 171 H N 0.735 119.751 119.070 -0.090 0.000 2.353 171 H HA -0.097 4.459 4.556 0.000 0.000 0.300 171 H C 2.143 177.158 175.328 -0.522 0.000 1.090 171 H CA 1.516 57.427 56.048 -0.228 0.000 1.327 171 H CB -0.307 29.320 29.762 -0.225 0.000 1.383 171 H HN 0.233 nan 8.280 nan 0.000 0.508 172 L N 0.411 121.467 121.223 -0.277 0.000 2.131 172 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 172 L C 2.596 179.287 176.870 -0.298 0.000 1.092 172 L CA 1.296 55.917 54.840 -0.366 0.000 0.759 172 L CB -0.181 41.683 42.059 -0.324 0.000 0.903 172 L HN 0.188 nan 8.230 nan 0.000 0.435 173 E N 0.575 120.649 120.200 -0.210 0.000 2.028 173 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 173 E C 1.936 178.455 176.600 -0.135 0.000 0.984 173 E CA 1.253 57.563 56.400 -0.151 0.000 0.800 173 E CB -0.059 29.570 29.700 -0.118 0.000 0.758 173 E HN 0.293 nan 8.360 nan 0.000 0.448 174 N N -0.187 118.448 118.700 -0.107 0.000 2.244 174 N HA -0.062 4.678 4.740 -0.001 0.000 0.183 174 N C 1.229 176.692 175.510 -0.077 0.000 1.016 174 N CA 1.391 54.432 53.050 -0.016 0.000 0.866 174 N CB -0.262 38.312 38.487 0.145 0.000 0.980 174 N HN 0.266 nan 8.380 nan 0.000 0.430 175 G N 0.328 108.876 108.800 -0.420 0.000 3.605 175 G HA2 0.019 3.979 3.960 -0.001 0.000 0.277 175 G HA3 0.019 3.979 3.960 -0.001 0.000 0.277 175 G C 1.218 175.843 174.900 -0.458 0.000 1.093 175 G CA -0.365 44.312 45.100 -0.704 0.000 0.821 175 G HN 0.157 nan 8.290 nan 0.000 0.532 176 K N 1.035 121.269 120.400 -0.275 0.000 2.077 176 K HA -0.214 4.105 4.320 -0.001 0.000 0.213 176 K C 2.012 178.537 176.600 -0.125 0.000 1.051 176 K CA 1.821 57.997 56.287 -0.185 0.000 0.929 176 K CB -0.104 32.326 32.500 -0.117 0.000 0.715 176 K HN 0.432 nan 8.250 nan 0.000 0.451 177 E N -0.796 119.353 120.200 -0.086 0.000 2.219 177 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 177 E C 1.782 178.352 176.600 -0.050 0.000 0.998 177 E CA 1.823 58.197 56.400 -0.043 0.000 0.818 177 E CB -0.021 29.671 29.700 -0.013 0.000 0.741 177 E HN 0.660 nan 8.360 nan 0.000 0.477 178 T N -2.089 112.409 114.554 -0.094 0.000 3.098 178 T HA 0.129 4.478 4.350 -0.001 0.000 0.246 178 T C 2.006 176.620 174.700 -0.144 0.000 0.983 178 T CA -0.357 61.673 62.100 -0.117 0.000 1.094 178 T CB -0.443 68.371 68.868 -0.090 0.000 1.035 178 T HN -0.015 nan 8.240 nan 0.000 0.456 179 L N 0.961 122.069 121.223 -0.191 0.000 2.131 179 L HA 0.002 4.342 4.340 -0.001 0.000 0.210 179 L C 2.302 179.167 176.870 -0.008 0.000 1.092 179 L CA 1.390 56.151 54.840 -0.131 0.000 0.759 179 L CB -0.621 41.215 42.059 -0.371 0.000 0.903 179 L HN 0.395 nan 8.230 nan 0.000 0.435 180 Q N -0.318 119.453 119.800 -0.048 0.000 2.189 180 Q HA 0.154 4.494 4.340 -0.001 0.000 0.221 180 Q C 0.187 176.245 176.000 0.097 0.000 0.848 180 Q CA -0.091 55.740 55.803 0.047 0.000 1.007 180 Q CB 0.675 29.396 28.738 -0.029 0.000 1.116 180 Q HN 0.251 nan 8.270 nan 0.000 0.481 181 R N 0.999 121.564 120.500 0.107 0.000 2.360 181 R HA 0.566 4.906 4.340 -0.001 0.000 0.318 181 R C -1.305 175.131 176.300 0.227 0.000 0.950 181 R CA -0.217 55.955 56.100 0.120 0.000 0.837 181 R CB 1.187 31.522 30.300 0.058 0.000 1.165 181 R HN 0.065 nan 8.270 nan 0.000 0.458 182 A N 3.854 126.820 122.820 0.242 0.000 2.309 182 A HA 0.309 4.629 4.320 -0.001 0.000 0.298 182 A C -0.873 176.903 177.584 0.320 0.000 1.165 182 A CA -0.571 51.670 52.037 0.340 0.000 0.821 182 A CB 0.691 19.835 19.000 0.240 0.000 1.102 182 A HN 0.720 nan 8.150 nan 0.000 0.500 183 D N 4.153 124.802 120.400 0.413 0.000 2.392 183 D HA 0.371 5.010 4.640 -0.001 0.000 0.228 183 D C -2.478 173.999 176.300 0.294 0.000 1.074 183 D CA -0.993 53.188 54.000 0.302 0.000 0.838 183 D CB 1.664 42.626 40.800 0.270 0.000 1.067 183 D HN 0.330 nan 8.370 nan 0.000 0.511 184 P HA 0.145 nan 4.420 nan 0.000 0.269 184 P C -2.600 174.738 177.300 0.065 0.000 1.215 184 P CA -1.153 62.028 63.100 0.134 0.000 0.780 184 P CB 0.237 32.021 31.700 0.140 0.000 0.898 185 P HA 0.218 nan 4.420 nan 0.000 0.278 185 P C -0.552 176.822 177.300 0.123 0.000 1.238 185 P CA -0.206 62.955 63.100 0.100 0.000 0.794 185 P CB 0.896 32.537 31.700 -0.098 0.000 0.955 186 K N 1.478 121.989 120.400 0.184 0.000 2.227 186 K HA 0.388 4.707 4.320 -0.001 0.000 0.280 186 K C 0.455 177.191 176.600 0.225 0.000 1.041 186 K CA -0.241 56.142 56.287 0.161 0.000 0.905 186 K CB 0.676 33.260 32.500 0.139 0.000 1.068 186 K HN 0.512 nan 8.250 nan 0.000 0.470 187 T N 0.386 115.060 114.554 0.200 0.000 2.863 187 T HA 0.484 4.833 4.350 -0.001 0.000 0.285 187 T C -0.657 174.232 174.700 0.314 0.000 1.009 187 T CA -0.918 61.328 62.100 0.244 0.000 0.989 187 T CB 1.443 70.382 68.868 0.119 0.000 1.004 187 T HN 0.785 nan 8.240 nan 0.000 0.455 188 H N -0.449 118.728 119.070 0.178 0.000 3.042 188 H HA 0.597 5.153 4.556 -0.001 0.000 0.346 188 H C -2.159 173.340 175.328 0.286 0.000 1.294 188 H CA -1.004 55.150 56.048 0.177 0.000 1.141 188 H CB 1.021 30.853 29.762 0.116 0.000 1.872 188 H HN 0.559 nan 8.280 nan 0.000 0.541 189 V N 2.606 122.681 119.914 0.268 0.000 2.384 189 V HA 0.362 4.481 4.120 -0.001 0.000 0.287 189 V C 0.524 176.829 176.094 0.350 0.000 1.020 189 V CA -0.211 62.277 62.300 0.314 0.000 0.850 189 V CB 1.349 33.427 31.823 0.425 0.000 0.987 189 V HN 1.009 nan 8.190 nan 0.000 0.436 190 T N 1.092 115.793 114.554 0.245 0.000 2.943 190 T HA 0.504 4.854 4.350 -0.001 0.000 0.284 190 T C -0.552 173.982 174.700 -0.276 0.000 1.015 190 T CA -0.619 61.529 62.100 0.080 0.000 1.042 190 T CB 1.727 70.683 68.868 0.146 0.000 1.055 190 T HN 0.680 nan 8.240 nan 0.000 0.500 191 H N 1.131 119.779 119.070 -0.703 0.000 2.547 191 H HA 0.299 4.855 4.556 -0.001 0.000 0.342 191 H C -1.135 173.635 175.328 -0.931 0.000 1.048 191 H CA -0.577 54.903 56.048 -0.947 0.000 1.204 191 H CB 0.920 29.820 29.762 -1.436 0.000 1.493 191 H HN 0.748 nan 8.280 nan 0.000 0.511 192 H N 5.604 124.321 119.070 -0.589 0.000 2.991 192 H HA 0.228 4.783 4.556 -0.001 0.000 0.304 192 H C -2.634 172.449 175.328 -0.409 0.000 1.040 192 H CA -1.818 54.024 56.048 -0.343 0.000 1.410 192 H CB 1.571 31.188 29.762 -0.242 0.000 1.529 192 H HN 0.439 nan 8.280 nan 0.000 0.509 193 P HA -0.074 nan 4.420 nan 0.000 0.267 193 P C 0.904 178.150 177.300 -0.091 0.000 1.205 193 P CA 0.183 63.202 63.100 -0.135 0.000 0.765 193 P CB 1.551 33.249 31.700 -0.003 0.000 0.828 194 V N 2.271 122.122 119.914 -0.106 0.000 3.455 194 V HA 0.178 4.298 4.120 -0.001 0.000 0.250 194 V C 0.538 176.607 176.094 -0.041 0.000 1.230 194 V CA 1.487 63.742 62.300 -0.074 0.000 1.105 194 V CB 0.534 32.300 31.823 -0.095 0.000 0.850 194 V HN 0.618 nan 8.190 nan 0.000 0.461 195 S N -1.482 114.199 115.700 -0.032 0.000 2.752 195 S HA 0.342 4.811 4.470 -0.001 0.000 0.284 195 S C -0.201 174.409 174.600 0.016 0.000 1.189 195 S CA 0.049 58.249 58.200 0.000 0.000 0.835 195 S CB 1.510 64.720 63.200 0.017 0.000 1.192 195 S HN 0.288 nan 8.310 nan 0.000 0.506 196 D N 0.236 120.662 120.400 0.043 0.000 2.317 196 D HA 0.066 4.706 4.640 -0.001 0.000 0.211 196 D C 1.005 177.357 176.300 0.087 0.000 0.966 196 D CA 1.021 55.054 54.000 0.054 0.000 0.876 196 D CB -0.059 40.774 40.800 0.056 0.000 0.927 196 D HN 0.648 nan 8.370 nan 0.000 0.519 197 H N -0.212 118.851 119.070 -0.013 0.000 2.750 197 H HA 0.257 4.812 4.556 -0.001 0.000 0.263 197 H C -0.093 175.218 175.328 -0.028 0.000 0.964 197 H CA 0.302 56.343 56.048 -0.012 0.000 1.205 197 H CB 0.755 30.511 29.762 -0.010 0.000 1.454 197 H HN -0.052 nan 8.280 nan 0.000 0.503 198 E N -0.649 119.529 120.200 -0.037 0.000 2.416 198 E HA 0.695 5.044 4.350 -0.001 0.000 0.273 198 E C -1.391 175.116 176.600 -0.156 0.000 0.935 198 E CA -1.025 55.303 56.400 -0.119 0.000 0.784 198 E CB 2.596 32.254 29.700 -0.070 0.000 1.301 198 E HN 0.184 nan 8.360 nan 0.000 0.454 199 A N 0.710 123.379 122.820 -0.251 0.000 2.594 199 A HA 0.624 4.944 4.320 -0.001 0.000 0.295 199 A C -1.069 176.236 177.584 -0.465 0.000 1.071 199 A CA -0.672 51.135 52.037 -0.383 0.000 0.685 199 A CB 1.937 20.617 19.000 -0.534 0.000 1.285 199 A HN 0.388 nan 8.150 nan 0.000 0.405 200 T N 1.962 116.229 114.554 -0.479 0.000 2.767 200 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 200 T C -0.429 173.963 174.700 -0.514 0.000 0.963 200 T CA -0.005 61.843 62.100 -0.419 0.000 1.019 200 T CB 0.227 68.948 68.868 -0.244 0.000 0.923 200 T HN 0.411 nan 8.240 nan 0.000 0.468 201 L N 3.845 124.740 121.223 -0.547 0.000 2.280 201 L HA 0.563 4.902 4.340 -0.001 0.000 0.287 201 L C 0.358 177.097 176.870 -0.218 0.000 1.023 201 L CA -0.704 53.847 54.840 -0.481 0.000 0.819 201 L CB 1.300 42.898 42.059 -0.768 0.000 1.212 201 L HN 0.403 nan 8.230 nan 0.000 0.420 202 R N 2.953 123.466 120.500 0.022 0.000 2.393 202 R HA 0.409 4.749 4.340 -0.001 0.000 0.315 202 R C -1.216 175.221 176.300 0.229 0.000 0.952 202 R CA -0.432 55.706 56.100 0.064 0.000 0.842 202 R CB 1.564 31.731 30.300 -0.221 0.000 1.163 202 R HN 0.667 nan 8.270 nan 0.000 0.450 203 c N 6.773 125.551 118.600 0.297 0.000 2.265 203 c HA 0.522 5.092 4.570 -0.001 0.000 0.332 203 c C -0.892 173.197 174.090 -0.002 0.000 1.248 203 c CA -0.628 55.766 56.329 0.108 0.000 1.727 203 c CB -0.686 41.688 42.510 -0.227 0.000 2.348 203 c HN 0.859 nan 8.230 nan 0.000 0.519 204 W N 4.004 125.259 121.300 -0.075 0.000 2.512 204 W HA 0.634 5.293 4.660 -0.001 0.000 0.335 204 W C -0.036 176.538 176.519 0.093 0.000 1.088 204 W CA -0.439 56.916 57.345 0.016 0.000 1.236 204 W CB 1.322 30.682 29.460 -0.167 0.000 1.307 204 W HN 0.869 nan 8.180 nan 0.000 0.567 205 A N 3.648 126.746 122.820 0.463 0.000 2.385 205 A HA 0.855 5.175 4.320 -0.001 0.000 0.290 205 A C -1.509 176.444 177.584 0.615 0.000 1.094 205 A CA -0.561 51.713 52.037 0.395 0.000 0.729 205 A CB 0.546 19.638 19.000 0.152 0.000 1.194 205 A HN 0.662 nan 8.150 nan 0.000 0.442 206 L N 1.050 122.584 121.223 0.517 0.000 2.350 206 L HA 0.765 5.105 4.340 -0.001 0.000 0.260 206 L C 1.211 178.254 176.870 0.288 0.000 1.015 206 L CA -0.388 54.683 54.840 0.386 0.000 0.821 206 L CB 2.036 44.271 42.059 0.293 0.000 1.370 206 L HN 1.285 nan 8.230 nan 0.000 0.416 207 G N 1.330 110.194 108.800 0.107 0.000 2.283 207 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.280 207 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.280 207 G C -0.313 174.668 174.900 0.135 0.000 1.029 207 G CA 0.792 45.933 45.100 0.068 0.000 0.840 207 G HN 0.536 nan 8.290 nan 0.000 0.505 208 F N -1.564 118.459 119.950 0.121 0.000 2.432 208 F HA 0.868 5.395 4.527 -0.001 0.000 0.329 208 F C -0.311 175.687 175.800 0.331 0.000 1.076 208 F CA -2.862 55.180 58.000 0.070 0.000 1.018 208 F CB 1.287 40.120 39.000 -0.279 0.000 1.201 208 F HN 0.182 nan 8.300 nan 0.000 0.489 209 Y N 3.142 123.730 120.300 0.480 0.000 2.482 209 Y HA 0.494 5.044 4.550 -0.001 0.000 0.334 209 Y C -2.953 173.275 175.900 0.547 0.000 1.091 209 Y CA -2.533 55.871 58.100 0.508 0.000 1.027 209 Y CB 2.269 40.937 38.460 0.346 0.000 1.306 209 Y HN 0.553 nan 8.280 nan 0.000 0.446 210 P HA 0.176 nan 4.420 nan 0.000 0.286 210 P C -0.057 177.198 177.300 -0.075 0.000 1.293 210 P CA 0.514 63.218 63.100 -0.660 0.000 0.770 210 P CB 0.929 32.297 31.700 -0.553 0.000 1.206 211 A N -0.853 121.669 122.820 -0.496 0.000 2.015 211 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 211 A C 1.171 178.725 177.584 -0.049 0.000 1.163 211 A CA 1.086 52.776 52.037 -0.577 0.000 0.646 211 A CB -1.126 17.095 19.000 -1.298 0.000 0.806 211 A HN 0.592 nan 8.150 nan 0.000 0.448 212 E N -0.049 120.093 120.200 -0.096 0.000 2.417 212 E HA 0.404 4.754 4.350 -0.001 0.000 0.261 212 E C -0.525 176.071 176.600 -0.006 0.000 1.000 212 E CA 0.451 56.809 56.400 -0.070 0.000 0.919 212 E CB -0.004 29.622 29.700 -0.123 0.000 0.955 212 E HN 0.420 nan 8.360 nan 0.000 0.455 213 I N 2.705 123.250 120.570 -0.042 0.000 2.947 213 I HA 0.323 4.492 4.170 -0.001 0.000 0.301 213 I C -1.400 174.658 176.117 -0.098 0.000 1.453 213 I CA -0.383 60.861 61.300 -0.094 0.000 0.984 213 I CB 2.271 40.061 38.000 -0.349 0.000 1.333 213 I HN 0.435 nan 8.210 nan 0.000 0.475 214 T N 6.340 120.834 114.554 -0.099 0.000 2.841 214 T HA 0.603 4.952 4.350 -0.001 0.000 0.285 214 T C -0.977 173.673 174.700 -0.084 0.000 0.991 214 T CA -0.395 61.660 62.100 -0.075 0.000 0.966 214 T CB 1.201 70.037 68.868 -0.053 0.000 0.962 214 T HN 0.280 nan 8.240 nan 0.000 0.438 215 L N 4.040 125.216 121.223 -0.077 0.000 2.376 215 L HA 0.698 5.038 4.340 -0.001 0.000 0.275 215 L C -0.013 176.814 176.870 -0.071 0.000 0.987 215 L CA -0.802 53.978 54.840 -0.099 0.000 0.828 215 L CB 1.991 43.989 42.059 -0.103 0.000 1.249 215 L HN 0.760 nan 8.230 nan 0.000 0.409 216 T N -2.254 112.251 114.554 -0.082 0.000 2.916 216 T HA 0.526 4.876 4.350 -0.001 0.000 0.305 216 T C -1.295 173.401 174.700 -0.008 0.000 1.119 216 T CA -0.724 61.382 62.100 0.010 0.000 1.008 216 T CB 1.456 70.364 68.868 0.067 0.000 1.129 216 T HN 0.354 nan 8.240 nan 0.000 0.480 217 W N 1.203 122.592 121.300 0.149 0.000 2.433 217 W HA 0.570 5.229 4.660 -0.000 0.000 0.315 217 W C 0.259 176.914 176.519 0.226 0.000 1.087 217 W CA -0.537 56.919 57.345 0.184 0.000 1.205 217 W CB 1.693 31.245 29.460 0.153 0.000 1.288 217 W HN 0.592 nan 8.180 nan 0.000 0.504 218 Q N 2.789 122.924 119.800 0.558 0.000 2.337 218 Q HA 0.384 4.723 4.340 -0.001 0.000 0.266 218 Q C -0.515 175.651 176.000 0.278 0.000 1.023 218 Q CA -1.155 54.870 55.803 0.371 0.000 0.829 218 Q CB 2.562 31.518 28.738 0.364 0.000 1.306 218 Q HN 0.366 nan 8.270 nan 0.000 0.449 219 R N 3.181 123.731 120.500 0.083 0.000 2.272 219 R HA 0.107 4.447 4.340 -0.001 0.000 0.323 219 R C -1.008 175.204 176.300 -0.146 0.000 1.002 219 R CA -0.044 55.907 56.100 -0.249 0.000 0.900 219 R CB 0.363 30.482 30.300 -0.302 0.000 1.151 219 R HN 0.683 nan 8.270 nan 0.000 0.507 220 D N 3.874 124.199 120.400 -0.125 0.000 2.699 220 D HA -0.181 4.459 4.640 -0.001 0.000 0.239 220 D C 0.707 177.002 176.300 -0.008 0.000 1.136 220 D CA 1.663 55.629 54.000 -0.056 0.000 0.668 220 D CB -1.010 39.745 40.800 -0.076 0.000 1.060 220 D HN 1.084 nan 8.370 nan 0.000 0.429 221 G N -0.535 108.285 108.800 0.035 0.000 2.184 221 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.264 221 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.264 221 G C 0.138 175.047 174.900 0.016 0.000 0.975 221 G CA 0.667 45.787 45.100 0.032 0.000 0.642 221 G HN 0.436 nan 8.290 nan 0.000 0.536 222 E N 1.871 122.086 120.200 0.025 0.000 2.151 222 E HA 0.446 4.796 4.350 -0.001 0.000 0.275 222 E C 0.044 176.685 176.600 0.068 0.000 0.936 222 E CA -0.589 55.828 56.400 0.027 0.000 0.777 222 E CB 0.800 30.509 29.700 0.015 0.000 1.108 222 E HN 0.427 nan 8.360 nan 0.000 0.401 223 D N 3.474 123.911 120.400 0.062 0.000 2.424 223 D HA -0.058 4.582 4.640 -0.001 0.000 0.244 223 D C -0.223 176.147 176.300 0.118 0.000 1.134 223 D CA -0.149 53.911 54.000 0.099 0.000 0.881 223 D CB 1.042 41.877 40.800 0.059 0.000 1.191 223 D HN 0.237 nan 8.370 nan 0.000 0.445 224 Q N 2.095 122.001 119.800 0.177 0.000 2.375 224 Q HA 0.084 4.424 4.340 -0.001 0.000 0.316 224 Q C 1.049 177.130 176.000 0.134 0.000 0.927 224 Q CA -0.206 55.697 55.803 0.166 0.000 1.029 224 Q CB 0.332 29.211 28.738 0.234 0.000 1.202 224 Q HN 0.566 nan 8.270 nan 0.000 0.431 225 T N 1.009 115.625 114.554 0.103 0.000 2.565 225 T HA -0.277 4.073 4.350 -0.001 0.000 0.265 225 T C 1.687 176.423 174.700 0.062 0.000 1.082 225 T CA 2.040 64.185 62.100 0.076 0.000 1.173 225 T CB 0.073 68.971 68.868 0.049 0.000 0.864 225 T HN 0.282 nan 8.240 nan 0.000 0.425 226 Q N 1.068 120.898 119.800 0.050 0.000 2.234 226 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 226 Q C 0.949 176.971 176.000 0.037 0.000 0.980 226 Q CA 1.617 57.442 55.803 0.037 0.000 0.869 226 Q CB -0.288 28.468 28.738 0.031 0.000 0.912 226 Q HN 0.590 nan 8.270 nan 0.000 0.436 227 D N -1.343 119.087 120.400 0.050 0.000 2.395 227 D HA 0.106 4.745 4.640 -0.001 0.000 0.213 227 D C -0.649 175.670 176.300 0.032 0.000 1.110 227 D CA 0.109 54.130 54.000 0.035 0.000 0.835 227 D CB 0.676 41.498 40.800 0.037 0.000 0.965 227 D HN -0.025 nan 8.370 nan 0.000 0.505 228 T N 0.519 115.114 114.554 0.068 0.000 2.829 228 T HA 0.225 4.574 4.350 -0.001 0.000 0.282 228 T C -0.318 174.433 174.700 0.085 0.000 0.990 228 T CA -0.582 61.580 62.100 0.103 0.000 1.028 228 T CB 1.966 70.952 68.868 0.196 0.000 0.951 228 T HN -0.040 nan 8.240 nan 0.000 0.460 229 E N 3.287 123.553 120.200 0.110 0.000 2.109 229 E HA 0.410 4.760 4.350 -0.001 0.000 0.278 229 E C -1.192 175.445 176.600 0.062 0.000 0.954 229 E CA -0.432 56.022 56.400 0.090 0.000 0.779 229 E CB 0.579 30.375 29.700 0.161 0.000 1.093 229 E HN 0.477 nan 8.360 nan 0.000 0.401 230 L N 5.740 126.915 121.223 -0.080 0.000 2.343 230 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 230 L C -0.262 176.385 176.870 -0.373 0.000 0.996 230 L CA -1.054 53.670 54.840 -0.194 0.000 0.831 230 L CB 1.737 43.742 42.059 -0.091 0.000 1.232 230 L HN 0.418 nan 8.230 nan 0.000 0.413 231 V N 0.295 119.787 119.914 -0.703 0.000 2.785 231 V HA 0.365 4.484 4.120 -0.001 0.000 0.300 231 V C 0.284 176.156 176.094 -0.371 0.000 1.062 231 V CA -0.807 61.105 62.300 -0.646 0.000 1.029 231 V CB 1.436 32.634 31.823 -1.042 0.000 1.024 231 V HN 0.847 nan 8.190 nan 0.000 0.477 232 E N 1.975 122.032 120.200 -0.238 0.000 2.442 232 E HA 0.054 4.404 4.350 -0.001 0.000 0.262 232 E C -0.112 176.433 176.600 -0.092 0.000 1.004 232 E CA -0.232 56.089 56.400 -0.133 0.000 0.928 232 E CB 0.551 30.196 29.700 -0.091 0.000 0.937 232 E HN 0.888 nan 8.360 nan 0.000 0.446 233 T N 5.294 119.833 114.554 -0.025 0.000 2.908 233 T HA 0.052 4.402 4.350 -0.001 0.000 0.301 233 T C 0.133 174.897 174.700 0.107 0.000 1.019 233 T CA 0.181 62.326 62.100 0.074 0.000 1.152 233 T CB 0.078 69.002 68.868 0.094 0.000 0.966 233 T HN 0.430 nan 8.240 nan 0.000 0.540 234 R N 3.512 124.104 120.500 0.154 0.000 2.740 234 R HA 0.578 4.918 4.340 -0.001 0.000 0.282 234 R C -3.192 173.214 176.300 0.176 0.000 0.969 234 R CA -2.482 53.707 56.100 0.147 0.000 0.918 234 R CB 1.435 31.780 30.300 0.074 0.000 1.175 234 R HN 0.281 nan 8.270 nan 0.000 0.464 235 P HA 0.097 nan 4.420 nan 0.000 0.280 235 P C -0.145 177.049 177.300 -0.176 0.000 1.244 235 P CA -0.186 62.788 63.100 -0.210 0.000 0.784 235 P CB 1.766 33.371 31.700 -0.159 0.000 0.913 236 A N 3.026 125.684 122.820 -0.271 0.000 2.021 236 A HA 0.309 4.629 4.320 -0.001 0.000 0.216 236 A C 1.661 179.174 177.584 -0.119 0.000 1.163 236 A CA 1.481 53.432 52.037 -0.143 0.000 0.676 236 A CB -1.172 17.743 19.000 -0.143 0.000 0.818 236 A HN 0.687 nan 8.150 nan 0.000 0.453 237 G N -0.156 108.545 108.800 -0.165 0.000 2.218 237 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 237 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 237 G C 0.185 175.027 174.900 -0.097 0.000 0.994 237 G CA 0.698 45.733 45.100 -0.109 0.000 0.637 237 G HN 0.803 nan 8.290 nan 0.000 0.505 238 D N -0.285 120.047 120.400 -0.113 0.000 2.501 238 D HA 0.379 5.018 4.640 -0.001 0.000 0.226 238 D C 1.252 177.497 176.300 -0.091 0.000 1.198 238 D CA 0.365 54.317 54.000 -0.081 0.000 0.830 238 D CB -0.078 40.686 40.800 -0.059 0.000 1.014 238 D HN 1.132 nan 8.370 nan 0.000 0.496 239 R N -1.535 118.883 120.500 -0.137 0.000 3.218 239 R HA -0.224 4.115 4.340 -0.001 0.000 0.397 239 R C -0.173 176.027 176.300 -0.167 0.000 0.440 239 R CA 1.630 57.666 56.100 -0.107 0.000 1.454 239 R CB -2.883 27.386 30.300 -0.051 0.000 1.907 239 R HN 0.291 nan 8.270 nan 0.000 0.306 240 T N -1.420 113.009 114.554 -0.209 0.000 2.824 240 T HA 0.676 5.026 4.350 -0.001 0.000 0.277 240 T C 0.108 174.427 174.700 -0.634 0.000 0.975 240 T CA -0.264 61.721 62.100 -0.191 0.000 0.966 240 T CB 0.782 69.600 68.868 -0.082 0.000 1.054 240 T HN 0.211 nan 8.240 nan 0.000 0.533 241 F N -0.381 119.281 119.950 -0.480 0.000 2.639 241 F HA 0.623 5.150 4.527 -0.001 0.000 0.339 241 F C 0.432 175.708 175.800 -0.873 0.000 1.071 241 F CA -1.010 56.605 58.000 -0.643 0.000 0.994 241 F CB 2.178 40.787 39.000 -0.652 0.000 1.341 241 F HN 0.598 nan 8.300 nan 0.000 0.498 242 Q N 0.656 120.356 119.800 -0.167 0.000 2.456 242 Q HA 0.661 5.001 4.340 -0.001 0.000 0.283 242 Q C -1.515 174.692 176.000 0.346 0.000 1.084 242 Q CA -1.325 54.574 55.803 0.160 0.000 0.801 242 Q CB 3.836 32.715 28.738 0.236 0.000 1.434 242 Q HN 0.533 nan 8.270 nan 0.000 0.419 243 K N 1.148 121.812 120.400 0.440 0.000 2.610 243 K HA 0.477 4.797 4.320 -0.001 0.000 0.278 243 K C -2.084 174.620 176.600 0.175 0.000 0.964 243 K CA -0.599 55.813 56.287 0.208 0.000 0.859 243 K CB 1.899 34.541 32.500 0.236 0.000 1.434 243 K HN 0.779 nan 8.250 nan 0.000 0.410 244 W N 0.816 122.035 121.300 -0.136 0.000 3.167 244 W HA 0.793 5.453 4.660 -0.000 0.000 0.324 244 W C -2.027 174.378 176.519 -0.190 0.000 1.230 244 W CA -1.038 56.120 57.345 -0.312 0.000 1.184 244 W CB 1.309 30.248 29.460 -0.867 0.000 1.414 244 W HN 0.688 nan 8.180 nan 0.000 0.551 245 A N 1.627 124.664 122.820 0.361 0.000 2.356 245 A HA 0.881 5.200 4.320 -0.001 0.000 0.310 245 A C -1.207 176.772 177.584 0.658 0.000 1.075 245 A CA -0.473 51.812 52.037 0.413 0.000 0.746 245 A CB 1.279 20.411 19.000 0.220 0.000 1.221 245 A HN 1.276 nan 8.150 nan 0.000 0.443 246 A N 1.107 124.246 122.820 0.533 0.000 2.413 246 A HA 0.881 5.200 4.320 -0.001 0.000 0.307 246 A C -1.058 176.479 177.584 -0.078 0.000 1.087 246 A CA -0.679 51.479 52.037 0.201 0.000 0.750 246 A CB 1.744 20.780 19.000 0.060 0.000 1.296 246 A HN 2.065 nan 8.150 nan 0.000 0.423 247 V N 1.784 121.416 119.914 -0.471 0.000 2.888 247 V HA 0.562 4.681 4.120 -0.001 0.000 0.309 247 V C -1.251 174.515 176.094 -0.546 0.000 1.114 247 V CA -0.464 61.517 62.300 -0.533 0.000 0.940 247 V CB 2.206 33.531 31.823 -0.830 0.000 1.021 247 V HN 0.827 nan 8.190 nan 0.000 0.426 248 V N 7.032 126.718 119.914 -0.380 0.000 2.364 248 V HA 0.535 4.655 4.120 -0.001 0.000 0.272 248 V C 0.058 175.922 176.094 -0.385 0.000 1.036 248 V CA -0.043 62.052 62.300 -0.342 0.000 0.880 248 V CB 1.342 33.044 31.823 -0.200 0.000 0.991 248 V HN 0.882 nan 8.190 nan 0.000 0.460 249 V N 4.063 123.699 119.914 -0.463 0.000 2.864 249 V HA 0.755 4.875 4.120 -0.001 0.000 0.314 249 V C -2.828 173.120 176.094 -0.244 0.000 1.073 249 V CA -3.051 58.993 62.300 -0.427 0.000 0.956 249 V CB 2.023 33.394 31.823 -0.754 0.000 1.023 249 V HN 0.621 nan 8.190 nan 0.000 0.435 250 P HA 0.236 nan 4.420 nan 0.000 0.271 250 P C -0.134 177.053 177.300 -0.189 0.000 1.216 250 P CA 0.303 63.255 63.100 -0.247 0.000 0.771 250 P CB 0.530 32.106 31.700 -0.207 0.000 0.864 251 S N 2.441 118.005 115.700 -0.226 0.000 2.563 251 S HA 0.283 4.752 4.470 -0.001 0.000 0.294 251 S C 1.611 176.187 174.600 -0.039 0.000 1.279 251 S CA 1.185 59.331 58.200 -0.090 0.000 1.069 251 S CB -0.576 62.586 63.200 -0.065 0.000 0.828 251 S HN 0.907 nan 8.310 nan 0.000 0.497 252 G N 3.214 112.038 108.800 0.041 0.000 2.279 252 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.223 252 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.223 252 G C 0.478 175.430 174.900 0.087 0.000 1.015 252 G CA 0.195 45.333 45.100 0.063 0.000 0.621 252 G HN 0.648 nan 8.290 nan 0.000 0.506 253 E N 1.102 121.356 120.200 0.090 0.000 2.479 253 E HA 0.074 4.424 4.350 -0.001 0.000 0.193 253 E C 2.074 178.838 176.600 0.273 0.000 1.049 253 E CA 0.400 56.886 56.400 0.144 0.000 0.870 253 E CB 0.055 29.841 29.700 0.144 0.000 0.944 253 E HN 0.743 nan 8.360 nan 0.000 0.492 254 E N 0.912 121.266 120.200 0.257 0.000 2.267 254 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 254 E C 1.337 178.167 176.600 0.383 0.000 0.998 254 E CA 0.891 57.491 56.400 0.333 0.000 0.830 254 E CB -0.114 29.747 29.700 0.268 0.000 0.751 254 E HN 0.240 nan 8.360 nan 0.000 0.491 255 Q N 0.451 120.411 119.800 0.268 0.000 2.435 255 Q HA 0.056 4.396 4.340 -0.001 0.000 0.207 255 Q C 1.726 177.815 176.000 0.150 0.000 0.956 255 Q CA 0.441 56.365 55.803 0.202 0.000 0.917 255 Q CB -0.049 28.766 28.738 0.129 0.000 0.997 255 Q HN 0.405 nan 8.270 nan 0.000 0.497 256 R N -0.639 119.923 120.500 0.104 0.000 2.310 256 R HA 0.061 4.401 4.340 -0.001 0.000 0.202 256 R C -0.182 176.016 176.300 -0.171 0.000 0.933 256 R CA 0.127 56.183 56.100 -0.074 0.000 1.054 256 R CB 0.349 30.527 30.300 -0.204 0.000 0.985 256 R HN 0.153 nan 8.270 nan 0.000 0.489 257 Y N 0.546 120.936 120.300 0.151 0.000 2.341 257 Y HA 0.200 4.749 4.550 -0.001 0.000 0.337 257 Y C 0.540 176.664 175.900 0.374 0.000 1.014 257 Y CA -0.636 57.609 58.100 0.242 0.000 1.111 257 Y CB 1.887 40.417 38.460 0.117 0.000 1.194 257 Y HN -0.121 nan 8.280 nan 0.000 0.462 258 T N -0.600 114.264 114.554 0.516 0.000 2.893 258 T HA 0.439 4.789 4.350 -0.001 0.000 0.293 258 T C -1.017 173.614 174.700 -0.114 0.000 1.027 258 T CA -0.857 61.361 62.100 0.198 0.000 0.988 258 T CB 1.136 69.995 68.868 -0.014 0.000 1.043 258 T HN 0.757 nan 8.240 nan 0.000 0.461 259 c N 4.607 122.840 118.600 -0.611 0.000 2.295 259 c HA 0.568 5.138 4.570 -0.001 0.000 0.331 259 c C -0.282 173.353 174.090 -0.758 0.000 1.280 259 c CA -0.396 55.324 56.329 -1.016 0.000 1.746 259 c CB -1.048 40.636 42.510 -1.377 0.000 2.328 259 c HN 0.978 nan 8.230 nan 0.000 0.521 260 H N 4.564 123.467 119.070 -0.278 0.000 2.481 260 H HA 0.512 5.068 4.556 -0.001 0.000 0.333 260 H C -0.679 174.558 175.328 -0.152 0.000 1.066 260 H CA -0.272 55.684 56.048 -0.153 0.000 1.209 260 H CB 1.709 31.419 29.762 -0.088 0.000 1.445 260 H HN 0.520 nan 8.280 nan 0.000 0.488 261 V N 4.249 124.143 119.914 -0.032 0.000 2.444 261 V HA 0.229 4.349 4.120 -0.001 0.000 0.294 261 V C -0.219 175.863 176.094 -0.020 0.000 1.022 261 V CA -0.795 61.472 62.300 -0.056 0.000 0.850 261 V CB 1.833 33.607 31.823 -0.083 0.000 0.992 261 V HN 0.717 nan 8.190 nan 0.000 0.426 262 Q N 3.235 123.018 119.800 -0.029 0.000 2.331 262 Q HA 0.685 5.024 4.340 -0.001 0.000 0.267 262 Q C -1.241 174.761 176.000 0.003 0.000 1.006 262 Q CA -0.662 55.133 55.803 -0.013 0.000 0.818 262 Q CB 2.678 31.399 28.738 -0.028 0.000 1.276 262 Q HN 0.866 nan 8.270 nan 0.000 0.450 263 H N 0.013 119.029 119.070 -0.091 0.000 3.038 263 H HA 0.057 4.613 4.556 -0.000 0.000 0.362 263 H C 0.069 175.372 175.328 -0.041 0.000 1.167 263 H CA -0.475 55.514 56.048 -0.099 0.000 1.197 263 H CB 1.446 31.128 29.762 -0.134 0.000 1.840 263 H HN 0.751 nan 8.280 nan 0.000 0.540 264 E N 2.009 121.876 120.200 -0.555 0.000 2.401 264 E HA -0.044 4.305 4.350 -0.001 0.000 0.199 264 E C 1.022 177.566 176.600 -0.094 0.000 1.023 264 E CA 1.099 57.333 56.400 -0.276 0.000 0.859 264 E CB 0.009 29.542 29.700 -0.279 0.000 0.780 264 E HN 0.648 nan 8.360 nan 0.000 0.523 265 G N 0.993 109.834 108.800 0.069 0.000 2.985 265 G HA2 0.165 4.125 3.960 -0.001 0.000 0.209 265 G HA3 0.165 4.125 3.960 -0.001 0.000 0.209 265 G C 0.317 175.335 174.900 0.197 0.000 1.165 265 G CA -0.325 44.930 45.100 0.258 0.000 0.776 265 G HN 0.084 nan 8.290 nan 0.000 0.541 266 L N 0.195 121.507 121.223 0.149 0.000 2.307 266 L HA 0.326 4.665 4.340 -0.001 0.000 0.284 266 L C -1.359 175.545 176.870 0.056 0.000 1.023 266 L CA -1.935 52.963 54.840 0.097 0.000 0.810 266 L CB 2.200 44.313 42.059 0.089 0.000 1.231 266 L HN -0.119 nan 8.230 nan 0.000 0.423 267 P HA -0.139 nan 4.420 nan 0.000 0.215 267 P C -0.554 176.760 177.300 0.023 0.000 1.153 267 P CA 1.411 64.531 63.100 0.032 0.000 0.853 267 P CB 0.156 31.875 31.700 0.031 0.000 0.788 268 K N -2.911 117.504 120.400 0.026 0.000 2.536 268 K HA 0.454 4.773 4.320 -0.001 0.000 0.269 268 K C -3.314 173.300 176.600 0.025 0.000 0.965 268 K CA -2.561 53.739 56.287 0.020 0.000 0.860 268 K CB -0.282 32.229 32.500 0.019 0.000 1.423 268 K HN -0.295 nan 8.250 nan 0.000 0.438 269 P HA 0.075 nan 4.420 nan 0.000 0.261 269 P C -0.344 176.980 177.300 0.041 0.000 1.183 269 P CA 0.093 63.211 63.100 0.030 0.000 0.761 269 P CB 0.337 32.055 31.700 0.029 0.000 0.785 270 L N 2.816 124.057 121.223 0.029 0.000 2.421 270 L HA 0.402 4.742 4.340 -0.001 0.000 0.263 270 L C 0.608 177.477 176.870 -0.003 0.000 1.122 270 L CA 0.089 54.936 54.840 0.013 0.000 0.804 270 L CB 0.845 42.901 42.059 -0.006 0.000 1.150 270 L HN 0.305 nan 8.230 nan 0.000 0.457 271 T N 2.890 117.421 114.554 -0.038 0.000 2.937 271 T HA 0.632 4.981 4.350 -0.001 0.000 0.297 271 T C -0.714 173.909 174.700 -0.128 0.000 0.991 271 T CA -0.438 61.578 62.100 -0.140 0.000 0.990 271 T CB 1.424 70.269 68.868 -0.038 0.000 0.991 271 T HN 0.113 nan 8.240 nan 0.000 0.440 272 L N 3.006 124.108 121.223 -0.201 0.000 2.309 272 L HA 0.836 5.176 4.340 -0.001 0.000 0.261 272 L C 0.031 176.884 176.870 -0.029 0.000 1.021 272 L CA -0.946 53.841 54.840 -0.088 0.000 0.823 272 L CB 1.787 43.802 42.059 -0.073 0.000 1.366 272 L HN 0.670 nan 8.230 nan 0.000 0.423 273 R N -0.537 120.021 120.500 0.097 0.000 2.739 273 R HA 0.424 4.764 4.340 -0.001 0.000 0.271 273 R C -1.846 174.635 176.300 0.301 0.000 1.010 273 R CA -0.837 55.403 56.100 0.233 0.000 0.897 273 R CB 0.888 31.291 30.300 0.172 0.000 1.236 273 R HN 0.508 nan 8.270 nan 0.000 0.466 274 W N 2.728 124.149 121.300 0.201 0.000 2.251 274 W HA 0.160 4.820 4.660 -0.001 0.000 0.327 274 W C -0.841 175.731 176.519 0.088 0.000 1.361 274 W CA 0.057 57.495 57.345 0.154 0.000 1.234 274 W CB 0.686 30.241 29.460 0.160 0.000 1.212 274 W HN 0.644 nan 8.180 nan 0.000 0.557 275 E N 8.241 128.215 120.200 -0.377 0.000 2.256 275 E HA 0.178 4.528 4.350 -0.001 0.000 0.243 275 E C -1.573 174.565 176.600 -0.770 0.000 0.925 275 E CA -1.626 54.484 56.400 -0.483 0.000 0.748 275 E CB 0.585 30.180 29.700 -0.176 0.000 1.206 275 E HN 0.324 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.524 63.100 -0.960 0.000 0.800 276 P CB 0.000 30.997 31.700 -1.171 0.000 0.726