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 1agf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 S N -2.724 112.897 115.700 -0.132 0.000 2.483 2 S HA 0.190 nan 4.470 nan 0.000 0.280 2 S C -0.593 173.612 174.600 -0.660 0.000 1.059 2 S CA 0.274 58.265 58.200 -0.348 0.000 1.359 2 S CB 2.292 65.275 63.200 -0.361 0.000 1.171 2 S HN 0.299 8.564 8.310 -0.075 0.000 0.625 3 H N 1.981 121.067 119.070 0.027 0.000 2.961 3 H HA 0.509 nan 4.556 nan 0.000 0.371 3 H C -2.250 173.114 175.328 0.061 0.000 1.190 3 H CA -0.123 55.951 56.048 0.044 0.000 1.138 3 H CB 4.065 33.847 29.762 0.035 0.000 1.816 3 H HN -0.251 8.012 8.280 -0.027 0.000 0.551 4 S N -0.767 115.067 115.700 0.224 0.000 2.541 4 S HA 0.772 nan 4.470 nan 0.000 0.280 4 S C -2.073 172.648 174.600 0.201 0.000 1.112 4 S CA -1.105 57.200 58.200 0.175 0.000 0.925 4 S CB 2.908 66.180 63.200 0.119 0.000 1.067 4 S HN 0.709 9.480 8.310 0.261 -0.305 0.479 5 M N 2.661 122.377 119.600 0.194 0.000 2.383 5 M HA 0.778 nan 4.480 nan 0.000 0.325 5 M C -2.482 173.911 176.300 0.154 0.000 1.092 5 M CA -0.586 54.856 55.300 0.236 0.000 0.961 5 M CB 3.709 36.488 32.600 0.298 0.000 1.672 5 M HN 0.612 9.009 8.290 0.179 0.000 0.438 6 R N 3.580 124.125 120.500 0.076 0.000 2.604 6 R HA 0.535 nan 4.340 nan 0.000 0.270 6 R C -2.574 173.468 176.300 -0.430 0.000 1.052 6 R CA -0.532 55.453 56.100 -0.192 0.000 0.902 6 R CB 4.427 34.547 30.300 -0.299 0.000 1.233 6 R HN 0.574 8.951 8.270 0.179 0.000 0.455 7 Y N 2.956 122.907 120.300 -0.581 0.000 2.352 7 Y HA 0.558 nan 4.550 nan 0.000 0.339 7 Y C -0.916 174.550 175.900 -0.723 0.000 0.992 7 Y CA -1.199 56.569 58.100 -0.554 0.000 1.100 7 Y CB 3.168 41.137 38.460 -0.819 0.000 1.192 7 Y HN 0.699 8.652 8.280 -0.546 0.000 0.458 8 F N 2.477 122.436 119.950 0.014 0.000 2.366 8 F HA 0.275 nan 4.527 nan 0.000 0.366 8 F C -1.295 174.521 175.800 0.027 0.000 1.096 8 F CA -1.355 56.656 58.000 0.020 0.000 1.060 8 F CB 0.795 39.791 39.000 -0.008 0.000 1.282 8 F HN 0.797 9.296 8.300 0.331 0.000 0.450 9 D N 5.717 126.243 120.400 0.210 0.000 2.193 9 D HA 0.593 nan 4.640 nan 0.000 0.244 9 D C -1.057 175.280 176.300 0.062 0.000 1.064 9 D CA -0.920 53.125 54.000 0.076 0.000 0.845 9 D CB 1.835 42.840 40.800 0.342 0.000 1.148 9 D HN 0.622 9.135 8.370 0.238 0.000 0.464 10 T N 4.970 119.456 114.554 -0.114 0.000 2.840 10 T HA 0.644 nan 4.350 nan 0.000 0.287 10 T C -2.092 172.619 174.700 0.018 0.000 0.991 10 T CA -0.852 61.251 62.100 0.004 0.000 0.964 10 T CB 1.908 70.772 68.868 -0.007 0.000 0.954 10 T HN 0.836 8.874 8.240 -0.336 0.000 0.438 11 A N 6.824 129.751 122.820 0.178 0.000 2.318 11 A HA 1.043 nan 4.320 nan 0.000 0.317 11 A C -2.617 175.076 177.584 0.181 0.000 1.159 11 A CA -1.559 50.632 52.037 0.256 0.000 0.799 11 A CB 2.263 21.481 19.000 0.365 0.000 1.194 11 A HN 1.243 9.404 8.150 0.195 0.105 0.479 12 M N 4.054 123.742 119.600 0.146 0.000 2.197 12 M HA 0.514 nan 4.480 nan 0.000 0.301 12 M C -1.232 175.127 176.300 0.099 0.000 0.987 12 M CA -1.246 54.116 55.300 0.104 0.000 0.921 12 M CB 2.511 35.147 32.600 0.059 0.000 1.569 12 M HN 0.896 9.278 8.290 0.152 0.000 0.431 13 S N 2.533 118.295 115.700 0.102 0.000 2.617 13 S HA 0.401 nan 4.470 nan 0.000 0.269 13 S C -0.703 173.923 174.600 0.044 0.000 1.292 13 S CA -0.457 57.796 58.200 0.089 0.000 1.010 13 S CB 0.930 64.203 63.200 0.122 0.000 0.944 13 S HN 0.753 9.133 8.310 0.118 0.000 0.536 14 R N -2.655 117.867 120.500 0.037 0.000 2.928 14 R HA 0.413 nan 4.340 nan 0.000 0.248 14 R C -2.885 173.427 176.300 0.019 0.000 1.796 14 R CA -2.665 53.444 56.100 0.015 0.000 1.477 14 R CB -0.142 30.167 30.300 0.016 0.000 1.484 14 R HN 0.535 8.834 8.270 0.047 0.000 0.623 15 P HA -0.123 nan 4.420 nan 0.000 0.261 15 P C 0.081 177.388 177.300 0.013 0.000 1.183 15 P CA 0.590 63.703 63.100 0.021 0.000 0.761 15 P CB -0.604 31.110 31.700 0.024 0.000 0.785 16 G N 2.568 111.376 108.800 0.015 0.000 2.195 16 G HA2 -0.283 nan 3.960 nan 0.000 0.246 16 G HA3 -0.283 nan 3.960 nan 0.000 0.246 16 G C 0.142 175.048 174.900 0.009 0.000 0.984 16 G CA 0.289 45.395 45.100 0.010 0.000 0.633 16 G HN 0.513 8.814 8.290 0.018 0.000 0.525 17 R N 0.015 120.522 120.500 0.012 0.000 2.727 17 R HA 0.169 nan 4.340 nan 0.000 0.410 17 R C -0.931 175.379 176.300 0.018 0.000 1.101 17 R CA -0.518 55.589 56.100 0.011 0.000 1.045 17 R CB 0.865 31.170 30.300 0.008 0.000 1.380 17 R HN -0.120 8.072 8.270 0.014 0.087 0.587 18 G N 0.461 109.273 108.800 0.020 0.000 2.660 18 G HA2 -0.200 nan 3.960 nan 0.000 0.247 18 G HA3 -0.200 nan 3.960 nan 0.000 0.247 18 G C -1.279 173.642 174.900 0.035 0.000 1.328 18 G CA -0.710 44.405 45.100 0.026 0.000 0.884 18 G HN -0.426 7.874 8.290 0.017 0.000 0.531 19 E N 0.723 120.948 120.200 0.041 0.000 2.374 19 E HA 0.249 nan 4.350 nan 0.000 0.260 19 E C -1.214 175.428 176.600 0.071 0.000 1.101 19 E CA -2.546 53.886 56.400 0.053 0.000 0.907 19 E CB -0.020 29.711 29.700 0.052 0.000 1.014 19 E HN 0.185 8.568 8.360 0.039 0.000 0.427 20 P HA -0.100 nan 4.420 nan 0.000 0.263 20 P C -1.596 175.792 177.300 0.147 0.000 1.195 20 P CA 0.421 63.588 63.100 0.111 0.000 0.762 20 P CB 0.108 31.883 31.700 0.125 0.000 0.799 21 R N 4.898 125.479 120.500 0.134 0.000 2.491 21 R HA 0.267 nan 4.340 nan 0.000 0.283 21 R C -1.506 174.939 176.300 0.241 0.000 1.072 21 R CA 0.285 56.479 56.100 0.157 0.000 1.048 21 R CB 1.419 31.774 30.300 0.091 0.000 0.983 21 R HN 0.152 8.485 8.270 0.105 0.000 0.450 22 F N 7.362 127.397 119.950 0.141 0.000 2.493 22 F HA 0.718 nan 4.527 nan 0.000 0.329 22 F C -2.648 173.289 175.800 0.228 0.000 1.126 22 F CA -1.786 56.330 58.000 0.194 0.000 0.937 22 F CB 3.666 42.810 39.000 0.240 0.000 1.146 22 F HN 0.532 9.050 8.300 0.363 0.000 0.442 23 I N 7.532 127.786 120.570 -0.527 0.000 2.582 23 I HA 0.772 nan 4.170 nan 0.000 0.292 23 I C -3.240 172.502 176.117 -0.625 0.000 1.066 23 I CA -1.928 59.154 61.300 -0.364 0.000 1.053 23 I CB 4.309 42.220 38.000 -0.148 0.000 1.241 23 I HN 0.750 8.589 8.210 -0.617 0.000 0.421 24 S N 7.489 122.967 115.700 -0.371 0.000 2.594 24 S HA 0.695 nan 4.470 nan 0.000 0.296 24 S C -2.154 172.337 174.600 -0.180 0.000 1.124 24 S CA -1.960 56.054 58.200 -0.311 0.000 1.011 24 S CB 1.877 64.790 63.200 -0.477 0.000 1.016 24 S HN 0.668 8.791 8.310 -0.134 0.107 0.485 25 V N 1.407 121.305 119.914 -0.027 0.000 2.555 25 V HA 0.900 nan 4.120 nan 0.000 0.302 25 V C -1.747 174.359 176.094 0.021 0.000 1.038 25 V CA -3.738 58.544 62.300 -0.029 0.000 0.887 25 V CB 2.928 34.780 31.823 0.049 0.000 0.991 25 V HN 0.091 8.320 8.190 0.065 0.000 0.434 26 G N 3.345 111.945 108.800 -0.334 0.000 2.416 26 G HA2 0.912 nan 3.960 nan 0.000 0.329 26 G HA3 0.912 nan 3.960 nan 0.000 0.329 26 G C -2.870 171.809 174.900 -0.368 0.000 1.173 26 G CA -1.729 42.944 45.100 -0.711 0.000 0.929 26 G HN -0.029 7.880 8.290 -0.463 0.103 0.475 27 Y N 1.670 122.017 120.300 0.078 0.000 2.512 27 Y HA 0.685 nan 4.550 nan 0.000 0.348 27 Y C -1.513 174.692 175.900 0.508 0.000 0.990 27 Y CA -1.059 57.288 58.100 0.412 0.000 1.033 27 Y CB 5.082 43.749 38.460 0.345 0.000 1.259 27 Y HN 0.709 9.105 8.280 0.193 0.000 0.461 28 V N 2.728 123.017 119.914 0.626 0.000 2.378 28 V HA 0.349 nan 4.120 nan 0.000 0.288 28 V C -0.427 175.922 176.094 0.425 0.000 1.016 28 V CA -1.000 61.527 62.300 0.378 0.000 0.840 28 V CB 0.092 32.010 31.823 0.158 0.000 0.994 28 V HN 0.726 9.319 8.190 0.672 0.000 0.431 29 D N 8.178 128.793 120.400 0.359 0.000 3.608 29 D HA -0.397 nan 4.640 nan 0.000 0.152 29 D C -0.201 176.322 176.300 0.372 0.000 0.971 29 D CA 2.559 56.744 54.000 0.309 0.000 1.072 29 D CB -0.605 40.389 40.800 0.323 0.000 0.507 29 D HN 0.937 9.385 8.370 0.306 0.106 0.520 30 D N 1.534 122.167 120.400 0.389 0.000 2.395 30 D HA 0.166 nan 4.640 nan 0.000 0.226 30 D C -0.669 176.093 176.300 0.771 0.000 1.146 30 D CA 0.359 54.643 54.000 0.473 0.000 0.830 30 D CB 0.711 41.637 40.800 0.210 0.000 0.958 30 D HN 0.057 8.648 8.370 0.368 0.000 0.501 31 T N 3.929 118.914 114.554 0.718 0.000 2.772 31 T HA 0.293 nan 4.350 nan 0.000 0.288 31 T C -1.677 173.153 174.700 0.217 0.000 0.994 31 T CA -0.408 61.989 62.100 0.495 0.000 0.951 31 T CB 1.456 70.620 68.868 0.492 0.000 0.933 31 T HN -0.043 8.399 8.240 0.682 0.207 0.447 32 Q N 8.194 127.829 119.800 -0.276 0.000 2.314 32 Q HA 0.148 nan 4.340 nan 0.000 0.258 32 Q C -0.603 175.271 176.000 -0.210 0.000 0.954 32 Q CA 0.243 55.608 55.803 -0.729 0.000 0.890 32 Q CB 0.865 29.069 28.738 -0.890 0.000 1.210 32 Q HN 0.568 8.764 8.270 -0.124 0.000 0.410 33 F N 1.399 121.132 119.950 -0.362 0.000 2.789 33 F HA 0.392 nan 4.527 nan 0.000 0.320 33 F C -1.879 173.751 175.800 -0.284 0.000 1.079 33 F CA -0.741 56.993 58.000 -0.443 0.000 1.205 33 F CB 1.979 40.578 39.000 -0.668 0.000 1.046 33 F HN 0.608 8.651 8.300 -0.428 0.000 0.586 34 V N -5.049 114.436 119.914 -0.715 0.000 3.147 34 V HA 0.799 nan 4.120 nan 0.000 0.306 34 V C -2.572 173.342 176.094 -0.299 0.000 1.209 34 V CA -1.888 60.178 62.300 -0.391 0.000 1.023 34 V CB 3.724 35.345 31.823 -0.337 0.000 1.059 34 V HN -0.784 6.894 8.190 -0.854 0.000 0.435 35 R N -2.174 118.245 120.500 -0.135 0.000 2.739 35 R HA 0.916 nan 4.340 nan 0.000 0.271 35 R C -2.950 173.352 176.300 0.003 0.000 1.010 35 R CA -0.948 55.087 56.100 -0.109 0.000 0.897 35 R CB 4.102 34.334 30.300 -0.113 0.000 1.236 35 R HN 0.210 8.452 8.270 -0.047 0.000 0.466 36 F N 0.980 120.822 119.950 -0.181 0.000 2.588 36 F HA 0.364 nan 4.527 nan 0.000 0.314 36 F C -2.937 172.835 175.800 -0.047 0.000 1.134 36 F CA -0.900 57.048 58.000 -0.085 0.000 0.961 36 F CB 4.148 43.083 39.000 -0.109 0.000 1.239 36 F HN 0.593 8.882 8.300 -0.018 0.000 0.448 37 D N 6.364 126.429 120.400 -0.558 0.000 2.686 37 D HA 0.448 nan 4.640 nan 0.000 0.249 37 D C 0.954 177.007 176.300 -0.412 0.000 1.260 37 D CA -1.432 52.404 54.000 -0.274 0.000 0.910 37 D CB 2.214 42.897 40.800 -0.194 0.000 1.323 37 D HN 0.383 8.170 8.370 -0.972 0.000 0.561 38 S N 6.462 122.163 115.700 0.001 0.000 2.469 38 S HA -0.199 nan 4.470 nan 0.000 0.238 38 S C 1.034 175.632 174.600 -0.003 0.000 0.998 38 S CA 3.203 61.454 58.200 0.085 0.000 0.957 38 S CB -0.023 63.380 63.200 0.338 0.000 0.764 38 S HN 0.934 9.405 8.310 0.268 0.000 0.514 39 D N 1.626 122.011 120.400 -0.026 0.000 2.340 39 D HA 0.060 nan 4.640 nan 0.000 0.220 39 D C -0.355 175.905 176.300 -0.067 0.000 1.039 39 D CA 0.140 54.124 54.000 -0.028 0.000 0.866 39 D CB 0.364 41.156 40.800 -0.013 0.000 0.913 39 D HN -0.287 8.351 8.370 -0.029 -0.286 0.523 40 A N -0.288 122.458 122.820 -0.124 0.000 2.386 40 A HA -0.042 nan 4.320 nan 0.000 0.248 40 A C 0.257 177.788 177.584 -0.088 0.000 1.082 40 A CA 0.110 52.072 52.037 -0.124 0.000 0.789 40 A CB 0.939 19.826 19.000 -0.188 0.000 1.025 40 A HN -0.421 7.467 8.150 -0.184 0.152 0.490 41 A N 1.864 124.643 122.820 -0.068 0.000 1.903 41 A HA -0.154 nan 4.320 nan 0.000 0.219 41 A C 0.133 177.691 177.584 -0.043 0.000 1.191 41 A CA 2.591 54.600 52.037 -0.046 0.000 0.638 41 A CB -0.280 18.695 19.000 -0.041 0.000 0.823 41 A HN 0.520 8.628 8.150 -0.069 0.000 0.451 42 S N -1.354 114.311 115.700 -0.057 0.000 2.539 42 S HA 0.223 nan 4.470 nan 0.000 0.235 42 S C -2.796 171.757 174.600 -0.079 0.000 1.326 42 S CA -2.216 55.959 58.200 -0.042 0.000 1.183 42 S CB 0.570 63.756 63.200 -0.023 0.000 1.073 42 S HN -0.385 7.889 8.310 -0.071 -0.007 0.480 43 P HA -0.020 nan 4.420 nan 0.000 0.263 43 P C -1.964 175.279 177.300 -0.095 0.000 1.195 43 P CA 0.331 63.248 63.100 -0.305 0.000 0.762 43 P CB 0.401 31.882 31.700 -0.366 0.000 0.799 44 R N -3.004 117.425 120.500 -0.118 0.000 2.692 44 R HA 0.304 nan 4.340 nan 0.000 0.269 44 R C -1.814 174.671 176.300 0.308 0.000 1.030 44 R CA -2.027 54.204 56.100 0.219 0.000 0.882 44 R CB 2.662 33.045 30.300 0.138 0.000 1.250 44 R HN -0.380 7.695 8.270 -0.325 0.000 0.465 45 E N 1.978 122.495 120.200 0.528 0.000 2.299 45 E HA -0.174 nan 4.350 nan 0.000 0.272 45 E C -0.477 176.402 176.600 0.464 0.000 1.043 45 E CA 0.588 57.307 56.400 0.532 0.000 0.895 45 E CB 0.320 30.354 29.700 0.557 0.000 1.011 45 E HN -0.007 8.668 8.360 0.526 0.000 0.432 46 E N 6.328 126.675 120.200 0.246 0.000 2.288 46 E HA 0.504 nan 4.350 nan 0.000 0.268 46 E C -2.151 174.454 176.600 0.008 0.000 0.885 46 E CA -3.636 52.751 56.400 -0.022 0.000 0.767 46 E CB 0.856 30.479 29.700 -0.128 0.000 1.220 46 E HN 0.508 8.979 8.360 0.185 0.000 0.427 47 P HA 0.027 nan 4.420 nan 0.000 0.271 47 P C -1.303 175.912 177.300 -0.140 0.000 1.216 47 P CA 0.181 63.248 63.100 -0.055 0.000 0.771 47 P CB 0.585 32.188 31.700 -0.162 0.000 0.864 48 R N 1.116 121.515 120.500 -0.168 0.000 2.572 48 R HA 0.300 nan 4.340 nan 0.000 0.370 48 R C -1.364 174.799 176.300 -0.229 0.000 1.005 48 R CA -1.543 54.441 56.100 -0.193 0.000 1.146 48 R CB 0.882 31.058 30.300 -0.207 0.000 1.390 48 R HN 0.368 8.441 8.270 -0.160 0.101 0.553 49 A N -0.800 121.827 122.820 -0.322 0.000 2.488 49 A HA 0.586 nan 4.320 nan 0.000 0.298 49 A C -2.364 174.905 177.584 -0.526 0.000 1.044 49 A CA -1.780 49.970 52.037 -0.479 0.000 0.693 49 A CB 1.268 19.782 19.000 -0.811 0.000 1.272 49 A HN -0.754 7.154 8.150 -0.307 0.058 0.402 50 P HA -0.214 nan 4.420 nan 0.000 0.216 50 P C 0.606 177.841 177.300 -0.109 0.000 1.157 50 P CA 2.398 65.405 63.100 -0.156 0.000 0.880 50 P CB 0.225 31.912 31.700 -0.021 0.000 0.791 51 W N -5.908 115.401 121.300 0.014 0.000 2.538 51 W HA -0.167 nan 4.660 nan 0.000 0.254 51 W C 0.263 176.796 176.519 0.023 0.000 1.249 51 W CA 0.552 57.905 57.345 0.013 0.000 1.253 51 W CB -1.249 28.206 29.460 -0.008 0.000 1.130 51 W HN -0.209 7.799 8.180 -0.287 0.000 0.618 52 I N 0.431 120.835 120.570 -0.277 0.000 3.427 52 I HA -0.011 nan 4.170 nan 0.000 0.288 52 I C 0.658 176.869 176.117 0.158 0.000 1.249 52 I CA -0.935 60.295 61.300 -0.116 0.000 1.421 52 I CB 0.536 38.377 38.000 -0.264 0.000 1.086 52 I HN -0.394 7.412 8.210 -0.622 0.031 0.448 53 E N -0.391 119.871 120.200 0.104 0.000 2.265 53 E HA -0.353 nan 4.350 nan 0.000 0.196 53 E C 1.737 178.456 176.600 0.198 0.000 0.996 53 E CA 2.760 59.249 56.400 0.149 0.000 0.832 53 E CB -0.714 28.990 29.700 0.006 0.000 0.756 53 E HN -0.484 7.716 8.360 -0.019 0.148 0.491 54 Q N -3.367 116.530 119.800 0.162 0.000 2.436 54 Q HA -0.171 nan 4.340 nan 0.000 0.209 54 Q C 0.745 176.848 176.000 0.172 0.000 0.965 54 Q CA 0.513 56.407 55.803 0.151 0.000 0.910 54 Q CB -0.067 28.750 28.738 0.131 0.000 0.980 54 Q HN -0.188 8.127 8.270 0.141 0.039 0.491 55 E N 1.371 121.670 120.200 0.165 0.000 2.413 55 E HA -0.041 nan 4.350 nan 0.000 0.263 55 E C 0.919 177.686 176.600 0.278 0.000 1.015 55 E CA 0.343 56.762 56.400 0.032 0.000 0.916 55 E CB 0.466 29.772 29.700 -0.656 0.000 0.947 55 E HN -0.463 7.840 8.360 0.187 0.169 0.440 56 G N 1.852 110.788 108.800 0.227 0.000 2.653 56 G HA2 0.114 nan 3.960 nan 0.000 0.265 56 G HA3 0.114 nan 3.960 nan 0.000 0.265 56 G C -0.922 174.233 174.900 0.425 0.000 1.237 56 G CA -1.400 43.877 45.100 0.295 0.000 0.946 56 G HN 0.373 8.761 8.290 0.165 0.000 0.522 57 P HA -0.271 nan 4.420 nan 0.000 0.216 57 P C 1.355 178.838 177.300 0.306 0.000 1.153 57 P CA 2.678 65.991 63.100 0.354 0.000 0.858 57 P CB -0.162 31.667 31.700 0.214 0.000 0.789 58 E N -2.906 117.431 120.200 0.229 0.000 2.118 58 E HA -0.344 nan 4.350 nan 0.000 0.195 58 E C 2.022 178.720 176.600 0.163 0.000 0.992 58 E CA 3.093 59.598 56.400 0.176 0.000 0.804 58 E CB -1.324 28.468 29.700 0.154 0.000 0.741 58 E HN 0.631 9.107 8.360 0.219 0.016 0.458 59 Y N 1.838 122.149 120.300 0.018 0.000 2.145 59 Y HA -0.425 nan 4.550 nan 0.000 0.286 59 Y C 1.770 177.499 175.900 -0.285 0.000 1.145 59 Y CA 3.334 61.331 58.100 -0.172 0.000 1.148 59 Y CB -0.009 38.239 38.460 -0.354 0.000 0.981 59 Y HN -0.618 7.729 8.280 0.287 0.105 0.507 60 W N -3.590 117.865 121.300 0.258 0.000 2.402 60 W HA -0.371 nan 4.660 nan 0.000 0.286 60 W C 2.297 178.855 176.519 0.066 0.000 1.221 60 W CA 3.199 60.638 57.345 0.156 0.000 1.257 60 W CB -0.164 29.416 29.460 0.199 0.000 1.120 60 W HN -0.535 7.750 8.180 0.175 0.000 0.551 61 D N -0.675 119.863 120.400 0.230 0.000 2.103 61 D HA -0.197 nan 4.640 nan 0.000 0.199 61 D C 2.335 178.663 176.300 0.047 0.000 0.978 61 D CA 3.490 57.577 54.000 0.145 0.000 0.829 61 D CB -0.636 40.239 40.800 0.125 0.000 0.981 61 D HN -0.050 8.472 8.370 0.254 0.000 0.464 62 R N -0.203 120.285 120.500 -0.019 0.000 2.083 62 R HA -0.390 nan 4.340 nan 0.000 0.237 62 R C 2.136 178.336 176.300 -0.167 0.000 1.137 62 R CA 3.508 59.557 56.100 -0.085 0.000 0.951 62 R CB -0.003 30.250 30.300 -0.078 0.000 0.851 62 R HN 0.012 8.279 8.270 -0.005 0.000 0.434 63 N N -1.738 116.815 118.700 -0.246 0.000 2.244 63 N HA -0.160 nan 4.740 nan 0.000 0.183 63 N C 2.201 177.717 175.510 0.009 0.000 1.016 63 N CA 3.384 56.299 53.050 -0.225 0.000 0.866 63 N CB -0.069 38.218 38.487 -0.333 0.000 0.980 63 N HN -0.289 7.905 8.380 -0.309 0.000 0.430 64 T N 4.446 119.075 114.554 0.124 0.000 2.708 64 T HA -0.281 nan 4.350 nan 0.000 0.266 64 T C 2.159 176.909 174.700 0.083 0.000 1.037 64 T CA 5.022 67.273 62.100 0.252 0.000 1.146 64 T CB -0.415 68.621 68.868 0.280 0.000 0.865 64 T HN 0.056 8.363 8.240 0.111 0.000 0.435 65 Q N 0.837 120.633 119.800 -0.008 0.000 2.084 65 Q HA -0.284 nan 4.340 nan 0.000 0.202 65 Q C 2.504 178.374 176.000 -0.217 0.000 0.978 65 Q CA 2.581 58.337 55.803 -0.078 0.000 0.844 65 Q CB -0.942 27.756 28.738 -0.067 0.000 0.898 65 Q HN -0.120 8.153 8.270 0.004 0.000 0.426 66 I N 0.154 120.521 120.570 -0.339 0.000 2.208 66 I HA -0.503 nan 4.170 nan 0.000 0.245 66 I C 1.922 177.582 176.117 -0.762 0.000 1.097 66 I CA 4.111 65.068 61.300 -0.572 0.000 1.363 66 I CB -0.120 37.433 38.000 -0.744 0.000 1.051 66 I HN 0.134 8.100 8.210 -0.292 0.069 0.413 67 F N -1.597 118.076 119.950 -0.462 0.000 2.367 67 F HA -0.272 nan 4.527 nan 0.000 0.298 67 F C 2.032 177.272 175.800 -0.934 0.000 1.094 67 F CA 3.067 60.575 58.000 -0.820 0.000 1.409 67 F CB -0.698 37.590 39.000 -1.187 0.000 1.064 67 F HN -0.322 7.639 8.300 -0.546 0.012 0.528 68 K N 0.242 120.394 120.400 -0.414 0.000 2.097 68 K HA -0.299 nan 4.320 nan 0.000 0.205 68 K C 2.399 178.865 176.600 -0.223 0.000 1.050 68 K CA 4.060 60.259 56.287 -0.146 0.000 0.938 68 K CB -0.223 32.294 32.500 0.029 0.000 0.718 68 K HN 0.083 8.152 8.250 -0.302 0.000 0.442 69 T N 2.556 116.949 114.554 -0.269 0.000 2.777 69 T HA -0.211 nan 4.350 nan 0.000 0.266 69 T C 2.098 176.609 174.700 -0.315 0.000 1.040 69 T CA 5.088 67.039 62.100 -0.249 0.000 1.141 69 T CB -0.551 68.174 68.868 -0.239 0.000 0.868 69 T HN -0.038 8.029 8.240 -0.287 0.000 0.444 70 N N 0.944 119.378 118.700 -0.443 0.000 2.244 70 N HA -0.158 nan 4.740 nan 0.000 0.183 70 N C 2.056 177.141 175.510 -0.708 0.000 1.016 70 N CA 3.201 55.960 53.050 -0.485 0.000 0.866 70 N CB -0.492 37.748 38.487 -0.411 0.000 0.980 70 N HN 0.196 8.288 8.380 -0.480 0.000 0.430 71 T N 4.312 118.336 114.554 -0.883 0.000 2.708 71 T HA -0.293 nan 4.350 nan 0.000 0.266 71 T C 2.237 176.787 174.700 -0.250 0.000 1.037 71 T CA 4.880 66.575 62.100 -0.676 0.000 1.146 71 T CB -0.508 68.215 68.868 -0.242 0.000 0.865 71 T HN 0.152 7.712 8.240 -0.816 0.190 0.435 72 Q N 0.446 120.131 119.800 -0.191 0.000 2.084 72 Q HA -0.230 nan 4.340 nan 0.000 0.202 72 Q C 2.515 178.460 176.000 -0.091 0.000 0.978 72 Q CA 2.961 58.703 55.803 -0.102 0.000 0.844 72 Q CB -0.611 28.074 28.738 -0.089 0.000 0.898 72 Q HN -0.287 7.845 8.270 -0.229 0.000 0.426 73 T N 3.679 118.159 114.554 -0.124 0.000 2.746 73 T HA -0.311 nan 4.350 nan 0.000 0.267 73 T C 2.068 176.743 174.700 -0.042 0.000 1.039 73 T CA 5.244 67.293 62.100 -0.086 0.000 1.142 73 T CB -0.604 68.199 68.868 -0.108 0.000 0.866 73 T HN 0.044 8.179 8.240 -0.174 0.000 0.444 74 D N 1.362 121.744 120.400 -0.029 0.000 2.178 74 D HA -0.123 nan 4.640 nan 0.000 0.202 74 D C 2.238 178.572 176.300 0.056 0.000 0.974 74 D CA 3.412 57.455 54.000 0.071 0.000 0.841 74 D CB -0.684 40.246 40.800 0.217 0.000 0.953 74 D HN 0.129 8.436 8.370 -0.106 0.000 0.478 75 R N -0.409 120.109 120.500 0.030 0.000 2.096 75 R HA -0.319 nan 4.340 nan 0.000 0.235 75 R C 2.521 178.817 176.300 -0.006 0.000 1.127 75 R CA 3.682 59.800 56.100 0.030 0.000 0.968 75 R CB -0.058 30.256 30.300 0.024 0.000 0.861 75 R HN -0.431 7.841 8.270 0.004 0.000 0.440 76 E N -0.328 119.855 120.200 -0.029 0.000 2.072 76 E HA -0.289 nan 4.350 nan 0.000 0.191 76 E C 2.591 179.138 176.600 -0.088 0.000 0.985 76 E CA 3.010 59.378 56.400 -0.054 0.000 0.801 76 E CB -0.203 29.468 29.700 -0.050 0.000 0.750 76 E HN -0.388 7.955 8.360 -0.029 0.000 0.452 77 S N 0.766 116.420 115.700 -0.077 0.000 2.383 77 S HA -0.242 nan 4.470 nan 0.000 0.227 77 S C 2.157 176.643 174.600 -0.191 0.000 1.026 77 S CA 3.878 61.997 58.200 -0.135 0.000 0.981 77 S CB -0.301 62.849 63.200 -0.083 0.000 0.818 77 S HN 0.058 8.266 8.310 -0.043 0.076 0.472 78 L N 1.070 122.241 121.223 -0.086 0.000 2.083 78 L HA -0.395 nan 4.340 nan 0.000 0.209 78 L C 1.980 178.781 176.870 -0.114 0.000 1.083 78 L CA 3.389 58.198 54.840 -0.051 0.000 0.752 78 L CB -0.595 41.510 42.059 0.077 0.000 0.899 78 L HN 0.305 8.519 8.230 -0.027 0.000 0.433 79 R N -1.082 119.350 120.500 -0.114 0.000 2.073 79 R HA -0.402 nan 4.340 nan 0.000 0.234 79 R C 2.489 178.636 176.300 -0.256 0.000 1.134 79 R CA 3.825 59.847 56.100 -0.130 0.000 0.952 79 R CB -0.330 29.913 30.300 -0.094 0.000 0.850 79 R HN -0.470 7.750 8.270 -0.083 0.000 0.433 80 N N 0.277 118.755 118.700 -0.370 0.000 2.084 80 N HA -0.240 nan 4.740 nan 0.000 0.190 80 N C 2.373 177.229 175.510 -1.091 0.000 1.030 80 N CA 2.792 55.427 53.050 -0.691 0.000 0.849 80 N CB -0.548 37.544 38.487 -0.659 0.000 1.012 80 N HN -0.325 7.807 8.380 -0.301 0.068 0.423 81 L N -0.085 120.643 121.223 -0.824 0.000 2.043 81 L HA -0.348 nan 4.340 nan 0.000 0.212 81 L C 2.170 178.815 176.870 -0.376 0.000 1.075 81 L CA 2.999 57.403 54.840 -0.727 0.000 0.752 81 L CB -0.994 40.517 42.059 -0.912 0.000 0.891 81 L HN 0.564 8.316 8.230 -0.613 0.110 0.432 82 R N -1.590 118.748 120.500 -0.269 0.000 2.091 82 R HA -0.365 nan 4.340 nan 0.000 0.238 82 R C 2.348 178.600 176.300 -0.080 0.000 1.136 82 R CA 4.055 60.090 56.100 -0.110 0.000 0.959 82 R CB -0.369 29.884 30.300 -0.078 0.000 0.856 82 R HN -0.188 7.906 8.270 -0.293 0.000 0.437 83 G N -2.101 106.587 108.800 -0.186 0.000 2.402 83 G HA2 -0.163 nan 3.960 nan 0.000 0.216 83 G HA3 -0.163 nan 3.960 nan 0.000 0.216 83 G C 2.535 177.420 174.900 -0.026 0.000 1.162 83 G CA 1.795 46.826 45.100 -0.115 0.000 0.777 83 G HN -0.539 7.491 8.290 -0.295 0.084 0.539 84 Y N 1.067 121.250 120.300 -0.195 0.000 2.315 84 Y HA -0.258 nan 4.550 nan 0.000 0.288 84 Y C 1.209 176.837 175.900 -0.453 0.000 1.154 84 Y CA 1.033 58.916 58.100 -0.361 0.000 1.229 84 Y CB -0.527 37.615 38.460 -0.529 0.000 0.980 84 Y HN 0.009 7.944 8.280 -0.438 0.083 0.540 85 Y N -6.200 114.162 120.300 0.104 0.000 2.507 85 Y HA 0.069 nan 4.550 nan 0.000 0.254 85 Y C -1.169 174.763 175.900 0.053 0.000 1.171 85 Y CA -0.049 58.103 58.100 0.087 0.000 1.238 85 Y CB -0.115 38.416 38.460 0.117 0.000 1.148 85 Y HN -0.719 7.585 8.280 0.083 0.026 0.525 86 N N -1.737 117.038 118.700 0.124 0.000 2.721 86 N HA -0.409 nan 4.740 nan 0.000 0.249 86 N C -0.577 174.989 175.510 0.093 0.000 1.072 86 N CA 1.603 54.704 53.050 0.084 0.000 0.710 86 N CB -1.972 36.560 38.487 0.075 0.000 0.993 86 N HN -0.201 8.043 8.380 0.079 0.184 0.547 87 Q N -1.846 118.012 119.800 0.096 0.000 2.227 87 Q HA 0.193 nan 4.340 nan 0.000 0.245 87 Q C -0.036 176.011 176.000 0.078 0.000 0.926 87 Q CA -0.297 55.560 55.803 0.090 0.000 0.895 87 Q CB 1.755 30.523 28.738 0.050 0.000 1.230 87 Q HN -0.035 8.279 8.270 0.094 0.012 0.450 88 S N -0.108 115.651 115.700 0.099 0.000 2.632 88 S HA -0.037 nan 4.470 nan 0.000 0.267 88 S C 0.997 175.657 174.600 0.099 0.000 1.276 88 S CA -0.651 57.597 58.200 0.081 0.000 0.998 88 S CB 1.346 64.587 63.200 0.069 0.000 0.953 88 S HN 0.233 8.612 8.310 0.117 0.000 0.547 89 E N 1.145 121.386 120.200 0.069 0.000 2.478 89 E HA -0.118 nan 4.350 nan 0.000 0.198 89 E C 0.014 176.656 176.600 0.070 0.000 1.046 89 E CA 1.783 58.224 56.400 0.067 0.000 0.870 89 E CB -0.726 28.998 29.700 0.040 0.000 0.818 89 E HN 0.605 8.996 8.360 0.052 0.000 0.527 90 A N -1.691 121.168 122.820 0.065 0.000 2.132 90 A HA 0.143 nan 4.320 nan 0.000 0.213 90 A C 0.568 178.169 177.584 0.028 0.000 1.154 90 A CA 0.325 52.387 52.037 0.042 0.000 0.753 90 A CB 0.604 19.622 19.000 0.031 0.000 0.826 90 A HN -0.632 7.469 8.150 0.071 0.091 0.469 91 G N -1.246 107.585 108.800 0.052 0.000 2.451 91 G HA2 0.099 nan 3.960 nan 0.000 0.303 91 G HA3 0.099 nan 3.960 nan 0.000 0.303 91 G C -1.715 173.079 174.900 -0.175 0.000 1.166 91 G CA -1.024 44.037 45.100 -0.064 0.000 0.884 91 G HN -0.736 7.629 8.290 0.125 0.000 0.514 92 S N -0.645 114.858 115.700 -0.330 0.000 2.525 92 S HA 0.357 nan 4.470 nan 0.000 0.278 92 S C -0.850 173.381 174.600 -0.615 0.000 1.234 92 S CA -0.929 57.103 58.200 -0.281 0.000 1.058 92 S CB 0.849 63.949 63.200 -0.165 0.000 0.983 92 S HN -0.107 8.021 8.310 -0.303 0.000 0.495 93 H N 5.534 124.602 119.070 -0.004 0.000 2.928 93 H HA 0.513 nan 4.556 nan 0.000 0.371 93 H C -1.934 173.391 175.328 -0.004 0.000 1.186 93 H CA -0.865 55.149 56.048 -0.056 0.000 1.134 93 H CB 4.425 34.184 29.762 -0.005 0.000 1.824 93 H HN 0.542 8.846 8.280 0.039 0.000 0.554 94 T N 1.725 116.311 114.554 0.054 0.000 2.841 94 T HA 0.656 nan 4.350 nan 0.000 0.283 94 T C -2.220 172.589 174.700 0.181 0.000 1.000 94 T CA -0.406 61.749 62.100 0.091 0.000 0.977 94 T CB 1.652 70.536 68.868 0.026 0.000 0.979 94 T HN 0.537 9.040 8.240 -0.081 -0.312 0.446 95 L N 5.952 127.321 121.223 0.242 0.000 2.356 95 L HA 0.786 nan 4.340 nan 0.000 0.277 95 L C -2.704 174.326 176.870 0.266 0.000 0.996 95 L CA -1.313 53.705 54.840 0.297 0.000 0.822 95 L CB 3.209 45.437 42.059 0.282 0.000 1.256 95 L HN 0.903 9.262 8.230 0.215 0.000 0.413 96 Q N 6.125 126.086 119.800 0.270 0.000 2.377 96 Q HA 0.694 nan 4.340 nan 0.000 0.271 96 Q C -1.399 174.752 176.000 0.252 0.000 1.077 96 Q CA -1.465 54.480 55.803 0.237 0.000 0.820 96 Q CB 4.401 33.249 28.738 0.183 0.000 1.347 96 Q HN 0.854 9.297 8.270 0.289 0.000 0.444 97 S N 0.886 116.716 115.700 0.216 0.000 2.526 97 S HA 0.840 nan 4.470 nan 0.000 0.293 97 S C -2.053 172.615 174.600 0.113 0.000 1.092 97 S CA -0.665 57.581 58.200 0.076 0.000 0.980 97 S CB 2.815 66.195 63.200 0.301 0.000 1.048 97 S HN 0.756 9.109 8.310 0.238 0.100 0.483 98 M N 5.314 124.919 119.600 0.009 0.000 2.183 98 M HA 0.652 nan 4.480 nan 0.000 0.277 98 M C -2.980 173.336 176.300 0.026 0.000 0.995 98 M CA 0.146 55.369 55.300 -0.128 0.000 0.969 98 M CB 2.978 35.508 32.600 -0.117 0.000 1.659 98 M HN 0.423 8.637 8.290 -0.126 0.000 0.462 99 Y N 0.806 121.056 120.300 -0.083 0.000 2.571 99 Y HA 0.921 nan 4.550 nan 0.000 0.341 99 Y C -2.493 173.529 175.900 0.204 0.000 1.076 99 Y CA -2.572 55.587 58.100 0.098 0.000 1.029 99 Y CB 2.747 41.298 38.460 0.152 0.000 1.308 99 Y HN 0.512 8.479 8.280 -0.522 0.000 0.461 100 G N -1.924 107.112 108.800 0.394 0.000 2.351 100 G HA2 0.200 nan 3.960 nan 0.000 0.279 100 G HA3 0.200 nan 3.960 nan 0.000 0.279 100 G C -3.051 172.045 174.900 0.326 0.000 1.297 100 G CA 0.739 46.051 45.100 0.352 0.000 0.886 100 G HN 0.148 8.719 8.290 0.469 0.000 0.493 101 c N -2.407 116.344 118.600 0.252 0.000 3.090 101 c HA 0.973 nan 4.570 nan 0.000 0.305 101 c C -2.128 172.078 174.090 0.194 0.000 1.292 101 c CA -2.861 53.595 56.329 0.212 0.000 1.482 101 c CB 3.757 46.329 42.510 0.103 0.000 1.897 101 c HN -0.036 8.329 8.230 0.225 0.000 0.469 102 D N -0.563 119.940 120.400 0.172 0.000 2.350 102 D HA 0.790 nan 4.640 nan 0.000 0.245 102 D C -1.269 175.086 176.300 0.091 0.000 1.036 102 D CA -0.988 53.097 54.000 0.141 0.000 0.848 102 D CB 3.245 44.138 40.800 0.154 0.000 1.307 102 D HN 0.443 8.902 8.370 0.148 0.000 0.469 103 V N -3.731 116.237 119.914 0.090 0.000 2.823 103 V HA 0.975 nan 4.120 nan 0.000 0.312 103 V C -1.115 175.012 176.094 0.056 0.000 1.072 103 V CA -3.362 58.977 62.300 0.065 0.000 0.937 103 V CB 3.282 35.147 31.823 0.069 0.000 1.013 103 V HN 0.882 9.033 8.190 0.117 0.110 0.430 104 G N 0.146 108.965 108.800 0.032 0.000 2.588 104 G HA2 0.511 nan 3.960 nan 0.000 0.281 104 G HA3 0.511 nan 3.960 nan 0.000 0.281 104 G C -1.620 173.301 174.900 0.034 0.000 1.236 104 G CA -1.470 43.639 45.100 0.016 0.000 0.969 104 G HN 0.356 8.661 8.290 0.025 0.000 0.504 105 P HA -0.211 nan 4.420 nan 0.000 0.217 105 P C -0.719 176.603 177.300 0.037 0.000 1.148 105 P CA 2.315 65.437 63.100 0.038 0.000 0.828 105 P CB -0.083 31.624 31.700 0.012 0.000 0.783 106 D N -5.299 115.112 120.400 0.018 0.000 2.363 106 D HA -0.117 nan 4.640 nan 0.000 0.226 106 D C 1.313 177.616 176.300 0.005 0.000 1.020 106 D CA -0.607 53.397 54.000 0.008 0.000 0.892 106 D CB -1.459 39.340 40.800 -0.001 0.000 0.900 106 D HN -0.125 8.225 8.370 0.013 0.027 0.531 107 G N 0.340 109.150 108.800 0.018 0.000 2.179 107 G HA2 -0.440 nan 3.960 nan 0.000 0.260 107 G HA3 -0.440 nan 3.960 nan 0.000 0.260 107 G C -0.797 174.101 174.900 -0.003 0.000 0.977 107 G CA 0.150 45.255 45.100 0.008 0.000 0.641 107 G HN 0.457 8.564 8.290 0.034 0.204 0.533 108 R N -0.188 120.310 120.500 -0.002 0.000 2.457 108 R HA 0.137 nan 4.340 nan 0.000 0.284 108 R C -0.705 175.593 176.300 -0.004 0.000 1.024 108 R CA -1.305 54.789 56.100 -0.011 0.000 1.025 108 R CB 1.209 31.501 30.300 -0.014 0.000 1.063 108 R HN -0.762 7.666 8.270 0.002 -0.156 0.493 109 L N 3.692 124.908 121.223 -0.011 0.000 2.628 109 L HA -0.213 nan 4.340 nan 0.000 0.274 109 L C -0.619 176.248 176.870 -0.005 0.000 1.209 109 L CA 1.576 56.412 54.840 -0.007 0.000 0.930 109 L CB 0.101 42.148 42.059 -0.019 0.000 1.183 109 L HN 0.325 8.543 8.230 -0.020 0.000 0.492 110 L N 7.448 128.675 121.223 0.007 0.000 2.221 110 L HA 0.038 nan 4.340 nan 0.000 0.202 110 L C -0.282 176.579 176.870 -0.014 0.000 1.074 110 L CA 1.081 55.922 54.840 0.002 0.000 0.795 110 L CB 0.895 42.965 42.059 0.018 0.000 0.960 110 L HN 0.947 9.081 8.230 0.022 0.109 0.458 111 R N -4.921 115.571 120.500 -0.012 0.000 2.728 111 R HA 0.204 nan 4.340 nan 0.000 0.259 111 R C -2.206 174.040 176.300 -0.091 0.000 1.057 111 R CA -0.654 55.399 56.100 -0.079 0.000 0.908 111 R CB 2.354 32.569 30.300 -0.142 0.000 1.259 111 R HN -0.744 7.537 8.270 0.020 0.000 0.472 112 G N -0.632 108.077 108.800 -0.150 0.000 2.434 112 G HA2 0.589 nan 3.960 nan 0.000 0.330 112 G HA3 0.589 nan 3.960 nan 0.000 0.330 112 G C -1.123 173.633 174.900 -0.240 0.000 1.155 112 G CA -1.023 44.037 45.100 -0.066 0.000 0.917 112 G HN 0.199 8.396 8.290 -0.155 0.000 0.493 113 H N -0.210 118.928 119.070 0.114 0.000 2.806 113 H HA 0.234 nan 4.556 nan 0.000 0.367 113 H C -1.821 173.620 175.328 0.190 0.000 1.136 113 H CA -0.669 55.452 56.048 0.123 0.000 1.178 113 H CB 4.049 33.867 29.762 0.093 0.000 1.718 113 H HN 0.521 8.972 8.280 0.286 0.000 0.540 114 N N 2.359 121.247 118.700 0.312 0.000 2.969 114 N HA 0.160 nan 4.740 nan 0.000 0.230 114 N C -2.328 173.371 175.510 0.314 0.000 1.397 114 N CA 0.437 53.675 53.050 0.314 0.000 0.762 114 N CB 1.004 39.695 38.487 0.341 0.000 1.495 114 N HN 0.461 9.010 8.380 0.282 0.000 0.583 115 Q N 1.918 121.773 119.800 0.092 0.000 2.484 115 Q HA 0.883 nan 4.340 nan 0.000 0.285 115 Q C -2.238 173.569 176.000 -0.321 0.000 1.097 115 Q CA -1.655 54.211 55.803 0.106 0.000 0.802 115 Q CB 4.340 33.205 28.738 0.212 0.000 1.444 115 Q HN 0.520 8.811 8.270 0.035 0.000 0.429 116 Y N -2.270 118.249 120.300 0.366 0.000 2.545 116 Y HA 0.647 nan 4.550 nan 0.000 0.348 116 Y C -1.726 174.378 175.900 0.339 0.000 1.002 116 Y CA -1.962 56.348 58.100 0.350 0.000 1.039 116 Y CB 4.643 43.336 38.460 0.389 0.000 1.271 116 Y HN 0.509 9.102 8.280 0.521 0.000 0.467 117 A N 0.060 123.120 122.820 0.401 0.000 2.374 117 A HA 0.704 nan 4.320 nan 0.000 0.305 117 A C -2.872 174.918 177.584 0.344 0.000 1.053 117 A CA -1.383 50.862 52.037 0.347 0.000 0.726 117 A CB 3.381 22.521 19.000 0.233 0.000 1.229 117 A HN 0.673 9.045 8.150 0.370 0.000 0.431 118 Y N 3.594 123.991 120.300 0.162 0.000 2.334 118 Y HA 0.262 nan 4.550 nan 0.000 0.336 118 Y C -0.864 175.060 175.900 0.040 0.000 0.960 118 Y CA -1.903 56.228 58.100 0.051 0.000 1.164 118 Y CB 1.590 40.025 38.460 -0.043 0.000 1.155 118 Y HN 0.651 9.183 8.280 0.419 0.000 0.478 119 D N 9.124 129.321 120.400 -0.338 0.000 2.772 119 D HA -0.408 nan 4.640 nan 0.000 0.233 119 D C 0.348 176.581 176.300 -0.111 0.000 1.143 119 D CA 1.300 55.118 54.000 -0.304 0.000 0.700 119 D CB -1.524 38.991 40.800 -0.475 0.000 1.076 119 D HN 0.987 9.247 8.370 -0.184 0.000 0.430 120 G N -5.878 102.912 108.800 -0.017 0.000 2.159 120 G HA2 -0.466 nan 3.960 nan 0.000 0.256 120 G HA3 -0.466 nan 3.960 nan 0.000 0.256 120 G C -1.108 173.824 174.900 0.054 0.000 0.977 120 G CA 0.237 45.351 45.100 0.023 0.000 0.652 120 G HN 0.414 8.705 8.290 0.016 0.009 0.531 121 K N 0.548 120.999 120.400 0.084 0.000 2.345 121 K HA 0.244 nan 4.320 nan 0.000 0.255 121 K C -1.197 175.524 176.600 0.202 0.000 0.934 121 K CA -1.740 54.618 56.287 0.118 0.000 0.801 121 K CB 1.892 34.450 32.500 0.097 0.000 1.137 121 K HN -0.598 7.558 8.250 0.090 0.148 0.424 122 D N 4.262 124.775 120.400 0.189 0.000 2.533 122 D HA -0.202 nan 4.640 nan 0.000 0.236 122 D C -0.734 175.743 176.300 0.296 0.000 1.137 122 D CA 2.458 56.598 54.000 0.233 0.000 0.867 122 D CB 0.249 41.154 40.800 0.174 0.000 1.170 122 D HN 0.396 8.854 8.370 0.146 0.000 0.474 123 Y N 5.996 126.431 120.300 0.225 0.000 2.583 123 Y HA 0.147 nan 4.550 nan 0.000 0.270 123 Y C -1.811 174.194 175.900 0.174 0.000 1.113 123 Y CA 0.907 59.138 58.100 0.218 0.000 1.307 123 Y CB 3.170 41.788 38.460 0.263 0.000 1.369 123 Y HN 0.601 9.153 8.280 0.454 0.000 0.506 124 I N -5.056 115.678 120.570 0.272 0.000 2.918 124 I HA 0.490 nan 4.170 nan 0.000 0.301 124 I C -3.118 173.286 176.117 0.479 0.000 1.312 124 I CA -1.532 59.884 61.300 0.195 0.000 1.007 124 I CB 4.384 42.363 38.000 -0.035 0.000 1.281 124 I HN -0.855 7.684 8.210 0.548 0.000 0.440 125 A N 4.313 127.429 122.820 0.494 0.000 2.520 125 A HA 0.739 nan 4.320 nan 0.000 0.298 125 A C -3.036 174.886 177.584 0.563 0.000 1.051 125 A CA -1.328 51.025 52.037 0.527 0.000 0.690 125 A CB 3.663 22.855 19.000 0.321 0.000 1.281 125 A HN 0.424 8.832 8.150 0.429 0.000 0.402 126 L N 0.755 122.250 121.223 0.454 0.000 2.367 126 L HA 0.256 nan 4.340 nan 0.000 0.275 126 L C -1.107 175.740 176.870 -0.038 0.000 1.129 126 L CA -0.681 54.123 54.840 -0.059 0.000 0.839 126 L CB 1.043 42.991 42.059 -0.185 0.000 1.133 126 L HN -0.084 8.446 8.230 0.501 0.000 0.453 127 N N 5.386 124.009 118.700 -0.128 0.000 2.399 127 N HA -0.046 nan 4.740 nan 0.000 0.250 127 N C 1.142 176.591 175.510 -0.102 0.000 1.272 127 N CA 0.017 53.025 53.050 -0.071 0.000 0.928 127 N CB 0.602 39.048 38.487 -0.069 0.000 1.158 127 N HN 0.570 8.691 8.380 -0.256 0.105 0.463 128 E N 1.732 121.886 120.200 -0.078 0.000 2.267 128 E HA -0.394 nan 4.350 nan 0.000 0.197 128 E C 0.094 176.635 176.600 -0.098 0.000 0.998 128 E CA 3.054 59.394 56.400 -0.099 0.000 0.830 128 E CB -0.151 29.502 29.700 -0.078 0.000 0.751 128 E HN 0.569 8.900 8.360 -0.048 0.000 0.491 129 D N -4.643 115.700 120.400 -0.094 0.000 2.371 129 D HA -0.206 nan 4.640 nan 0.000 0.221 129 D C 0.867 177.099 176.300 -0.113 0.000 0.986 129 D CA -0.048 53.898 54.000 -0.091 0.000 0.899 129 D CB -0.776 39.977 40.800 -0.078 0.000 0.902 129 D HN -0.139 8.139 8.370 -0.089 0.038 0.530 130 L N -4.134 116.999 121.223 -0.150 0.000 4.001 130 L HA -0.410 nan 4.340 nan 0.000 0.413 130 L C -0.142 176.601 176.870 -0.211 0.000 1.185 130 L CA 1.260 55.995 54.840 -0.175 0.000 0.963 130 L CB -2.334 39.662 42.059 -0.104 0.000 1.976 130 L HN -0.018 7.934 8.230 -0.151 0.187 0.939 131 R N -4.442 115.911 120.500 -0.245 0.000 2.576 131 R HA 0.161 nan 4.340 nan 0.000 0.237 131 R C -0.603 175.519 176.300 -0.296 0.000 0.917 131 R CA -0.055 55.914 56.100 -0.218 0.000 1.002 131 R CB 3.466 33.697 30.300 -0.115 0.000 1.428 131 R HN 0.083 8.467 8.270 -0.239 -0.257 0.603 132 S N -1.957 113.527 115.700 -0.359 0.000 2.709 132 S HA 0.370 nan 4.470 nan 0.000 0.302 132 S C -2.166 172.160 174.600 -0.457 0.000 1.127 132 S CA -1.790 56.224 58.200 -0.310 0.000 0.905 132 S CB 2.584 65.733 63.200 -0.085 0.000 1.151 132 S HN -0.433 7.917 8.310 -0.331 -0.239 0.510 133 W N -1.667 119.683 121.300 0.084 0.000 2.781 133 W HA 0.479 nan 4.660 nan 0.000 0.345 133 W C -0.363 176.189 176.519 0.055 0.000 1.085 133 W CA -0.845 56.561 57.345 0.101 0.000 1.198 133 W CB 3.195 32.729 29.460 0.125 0.000 1.423 133 W HN 0.132 8.445 8.180 0.222 0.000 0.532 134 T N 3.999 118.746 114.554 0.321 0.000 2.791 134 T HA 0.333 nan 4.350 nan 0.000 0.288 134 T C -1.552 173.226 174.700 0.129 0.000 0.999 134 T CA -0.330 61.873 62.100 0.173 0.000 0.952 134 T CB 1.295 70.242 68.868 0.132 0.000 0.938 134 T HN 0.772 9.244 8.240 0.386 0.000 0.444 135 A N 6.306 129.141 122.820 0.026 0.000 2.292 135 A HA 0.548 nan 4.320 nan 0.000 0.319 135 A C -0.838 176.693 177.584 -0.087 0.000 1.206 135 A CA -1.500 50.468 52.037 -0.114 0.000 0.835 135 A CB 1.079 19.965 19.000 -0.190 0.000 1.164 135 A HN 0.300 8.466 8.150 0.026 0.000 0.505 136 A N 3.245 125.998 122.820 -0.111 0.000 2.066 136 A HA -0.150 nan 4.320 nan 0.000 0.218 136 A C -0.571 176.996 177.584 -0.029 0.000 1.157 136 A CA 1.529 53.548 52.037 -0.029 0.000 0.670 136 A CB 0.516 19.533 19.000 0.028 0.000 0.804 136 A HN 0.725 8.770 8.150 -0.175 0.000 0.453 137 D N -7.247 113.098 120.400 -0.091 0.000 2.851 137 D HA 0.023 nan 4.640 nan 0.000 0.339 137 D C -0.429 175.788 176.300 -0.138 0.000 1.347 137 D CA -0.845 53.122 54.000 -0.055 0.000 0.888 137 D CB -0.065 40.767 40.800 0.054 0.000 1.431 137 D HN -0.688 7.534 8.370 -0.190 0.035 0.509 138 T N -7.002 107.482 114.554 -0.116 0.000 2.915 138 T HA -0.175 nan 4.350 nan 0.000 0.269 138 T C 1.344 175.865 174.700 -0.298 0.000 1.071 138 T CA 2.776 64.769 62.100 -0.178 0.000 1.132 138 T CB -0.373 68.419 68.868 -0.128 0.000 0.878 138 T HN 0.208 8.413 8.240 -0.058 0.000 0.479 139 A N 1.817 124.433 122.820 -0.340 0.000 1.872 139 A HA -0.141 nan 4.320 nan 0.000 0.214 139 A C 1.989 179.252 177.584 -0.534 0.000 1.187 139 A CA 2.236 53.962 52.037 -0.519 0.000 0.614 139 A CB -0.713 17.870 19.000 -0.696 0.000 0.826 139 A HN -0.726 7.376 8.150 -0.234 -0.093 0.442 140 A N -1.306 121.156 122.820 -0.597 0.000 1.972 140 A HA -0.347 nan 4.320 nan 0.000 0.219 140 A C 2.046 179.263 177.584 -0.612 0.000 1.169 140 A CA 2.773 54.220 52.037 -0.982 0.000 0.635 140 A CB -0.822 17.509 19.000 -1.116 0.000 0.810 140 A HN 0.422 8.670 8.150 -0.473 -0.382 0.446 141 Q N -1.946 117.588 119.800 -0.443 0.000 2.226 141 Q HA -0.310 nan 4.340 nan 0.000 0.204 141 Q C 2.415 178.183 176.000 -0.388 0.000 0.975 141 Q CA 2.791 58.390 55.803 -0.340 0.000 0.866 141 Q CB -0.260 28.335 28.738 -0.237 0.000 0.915 141 Q HN -0.296 7.649 8.270 -0.395 0.088 0.440 142 I N -0.442 119.825 120.570 -0.507 0.000 2.202 142 I HA -0.366 nan 4.170 nan 0.000 0.242 142 I C 1.864 177.658 176.117 -0.538 0.000 1.091 142 I CA 2.840 63.812 61.300 -0.545 0.000 1.368 142 I CB -1.069 36.403 38.000 -0.879 0.000 1.058 142 I HN 0.053 7.770 8.210 -0.583 0.143 0.410 143 T N 2.569 116.745 114.554 -0.630 0.000 2.746 143 T HA -0.375 nan 4.350 nan 0.000 0.267 143 T C 1.827 175.955 174.700 -0.953 0.000 1.039 143 T CA 4.939 66.554 62.100 -0.809 0.000 1.142 143 T CB -0.576 67.785 68.868 -0.846 0.000 0.866 143 T HN -0.544 7.245 8.240 -0.650 0.062 0.444 144 Q N 1.503 120.879 119.800 -0.707 0.000 2.061 144 Q HA -0.467 nan 4.340 nan 0.000 0.204 144 Q C 2.022 177.837 176.000 -0.309 0.000 0.984 144 Q CA 3.781 59.263 55.803 -0.535 0.000 0.846 144 Q CB -0.135 28.431 28.738 -0.287 0.000 0.902 144 Q HN 0.302 8.022 8.270 -0.628 0.174 0.421 145 R N -1.293 119.058 120.500 -0.248 0.000 2.083 145 R HA -0.388 nan 4.340 nan 0.000 0.237 145 R C 2.595 178.837 176.300 -0.096 0.000 1.137 145 R CA 3.650 59.669 56.100 -0.134 0.000 0.951 145 R CB -0.177 30.038 30.300 -0.143 0.000 0.851 145 R HN -0.222 7.869 8.270 -0.298 0.000 0.434 146 K N -0.430 119.875 120.400 -0.158 0.000 2.026 146 K HA -0.358 nan 4.320 nan 0.000 0.208 146 K C 2.805 179.477 176.600 0.120 0.000 1.048 146 K CA 3.149 59.406 56.287 -0.051 0.000 0.929 146 K CB -0.333 32.108 32.500 -0.097 0.000 0.713 146 K HN -0.524 7.565 8.250 -0.267 0.000 0.439 147 W N -1.800 119.369 121.300 -0.218 0.000 2.381 147 W HA -0.221 nan 4.660 nan 0.000 0.301 147 W C 2.480 178.993 176.519 -0.010 0.000 1.205 147 W CA 0.825 58.048 57.345 -0.204 0.000 1.285 147 W CB -0.695 28.413 29.460 -0.588 0.000 1.133 147 W HN 0.146 8.218 8.180 -0.180 0.000 0.521 148 E N -0.847 119.490 120.200 0.227 0.000 2.077 148 E HA -0.387 nan 4.350 nan 0.000 0.193 148 E C 3.121 179.810 176.600 0.148 0.000 0.989 148 E CA 3.153 59.695 56.400 0.237 0.000 0.800 148 E CB -0.291 29.514 29.700 0.175 0.000 0.746 148 E HN 0.334 8.649 8.360 0.104 0.108 0.452 149 A N -0.518 122.361 122.820 0.098 0.000 1.972 149 A HA -0.141 nan 4.320 nan 0.000 0.219 149 A C 1.038 178.663 177.584 0.069 0.000 1.169 149 A CA 2.663 54.739 52.037 0.065 0.000 0.635 149 A CB -0.503 18.518 19.000 0.036 0.000 0.810 149 A HN 0.022 8.140 8.150 0.082 0.081 0.446 150 A N -4.011 118.862 122.820 0.089 0.000 2.275 150 A HA -0.010 nan 4.320 nan 0.000 0.212 150 A C -0.692 176.931 177.584 0.065 0.000 1.201 150 A CA -0.618 51.458 52.037 0.065 0.000 0.843 150 A CB 0.585 19.620 19.000 0.059 0.000 0.873 150 A HN -0.477 7.639 8.150 0.121 0.106 0.492 151 R N -4.711 115.852 120.500 0.105 0.000 3.333 151 R HA -0.452 nan 4.340 nan 0.000 0.256 151 R C 0.603 176.963 176.300 0.100 0.000 1.010 151 R CA 0.558 56.724 56.100 0.111 0.000 0.680 151 R CB -2.310 28.030 30.300 0.066 0.000 1.102 151 R HN -0.475 7.667 8.270 0.127 0.204 0.440 152 V N -1.110 118.885 119.914 0.135 0.000 2.427 152 V HA -0.342 nan 4.120 nan 0.000 0.248 152 V C 1.089 177.274 176.094 0.152 0.000 1.051 152 V CA 4.408 66.740 62.300 0.053 0.000 1.048 152 V CB -0.371 31.339 31.823 -0.187 0.000 0.666 152 V HN 0.245 8.550 8.190 0.192 0.000 0.456 153 A N -2.490 120.515 122.820 0.308 0.000 1.978 153 A HA -0.377 nan 4.320 nan 0.000 0.220 153 A C 2.020 179.606 177.584 0.003 0.000 1.170 153 A CA 3.445 55.526 52.037 0.073 0.000 0.636 153 A CB -0.860 18.055 19.000 -0.141 0.000 0.810 153 A HN 0.442 8.872 8.150 0.467 0.000 0.448 154 E N -2.354 117.864 120.200 0.030 0.000 2.110 154 E HA -0.336 nan 4.350 nan 0.000 0.193 154 E C 2.831 179.440 176.600 0.015 0.000 0.988 154 E CA 3.560 59.967 56.400 0.012 0.000 0.804 154 E CB -0.482 29.229 29.700 0.018 0.000 0.745 154 E HN -0.278 8.102 8.360 0.063 0.017 0.458 155 Q N -1.277 118.532 119.800 0.016 0.000 2.049 155 Q HA -0.233 nan 4.340 nan 0.000 0.198 155 Q C 2.412 178.441 176.000 0.048 0.000 0.971 155 Q CA 2.584 58.396 55.803 0.015 0.000 0.833 155 Q CB -0.468 28.254 28.738 -0.025 0.000 0.896 155 Q HN -0.561 7.703 8.270 0.018 0.017 0.434 156 D N 0.517 120.941 120.400 0.040 0.000 2.123 156 D HA -0.298 nan 4.640 nan 0.000 0.196 156 D C 2.321 178.695 176.300 0.122 0.000 0.992 156 D CA 3.380 57.435 54.000 0.092 0.000 0.833 156 D CB -0.468 40.376 40.800 0.072 0.000 0.954 156 D HN -0.223 8.159 8.370 0.021 0.000 0.455 157 R N -0.214 120.312 120.500 0.043 0.000 2.073 157 R HA -0.366 nan 4.340 nan 0.000 0.234 157 R C 1.961 178.283 176.300 0.036 0.000 1.134 157 R CA 3.301 59.411 56.100 0.018 0.000 0.952 157 R CB -0.014 30.274 30.300 -0.021 0.000 0.850 157 R HN 0.196 8.474 8.270 0.015 0.000 0.433 158 A N -2.012 120.837 122.820 0.048 0.000 1.940 158 A HA -0.253 nan 4.320 nan 0.000 0.219 158 A C 2.231 179.863 177.584 0.079 0.000 1.176 158 A CA 2.788 54.853 52.037 0.047 0.000 0.631 158 A CB -0.982 18.045 19.000 0.046 0.000 0.814 158 A HN -0.346 7.759 8.150 0.045 0.072 0.446 159 Y N -0.215 120.100 120.300 0.025 0.000 2.176 159 Y HA -0.311 nan 4.550 nan 0.000 0.291 159 Y C 1.333 177.287 175.900 0.090 0.000 1.122 159 Y CA 3.093 61.230 58.100 0.062 0.000 1.128 159 Y CB 0.421 38.918 38.460 0.063 0.000 1.005 159 Y HN -0.392 7.900 8.280 0.224 0.123 0.509 160 L N -2.837 118.368 121.223 -0.030 0.000 2.141 160 L HA -0.386 nan 4.340 nan 0.000 0.209 160 L C 1.962 178.771 176.870 -0.101 0.000 1.094 160 L CA 3.017 57.801 54.840 -0.093 0.000 0.763 160 L CB -0.250 41.855 42.059 0.076 0.000 0.908 160 L HN 0.325 8.544 8.230 0.161 0.108 0.437 161 E N -4.498 115.662 120.200 -0.068 0.000 2.250 161 E HA -0.065 nan 4.350 nan 0.000 0.192 161 E C 0.706 177.260 176.600 -0.078 0.000 0.986 161 E CA 1.625 57.989 56.400 -0.059 0.000 0.849 161 E CB 0.770 30.447 29.700 -0.039 0.000 0.797 161 E HN 0.131 8.442 8.360 -0.039 0.026 0.482 162 G N -1.627 107.118 108.800 -0.092 0.000 2.534 162 G HA2 0.252 nan 3.960 nan 0.000 0.224 162 G HA3 0.252 nan 3.960 nan 0.000 0.224 162 G C 0.490 175.305 174.900 -0.142 0.000 1.822 162 G CA 0.266 45.308 45.100 -0.097 0.000 0.805 162 G HN -0.642 7.596 8.290 -0.087 0.000 0.649 163 T N 5.384 119.865 114.554 -0.122 0.000 2.649 163 T HA -0.459 nan 4.350 nan 0.000 0.268 163 T C 1.788 176.420 174.700 -0.112 0.000 1.036 163 T CA 5.236 67.278 62.100 -0.098 0.000 1.157 163 T CB -0.484 68.471 68.868 0.146 0.000 0.861 163 T HN -0.263 7.937 8.240 -0.066 0.000 0.445 164 c N 1.991 120.370 118.600 -0.368 0.000 2.432 164 c HA -0.243 nan 4.570 nan 0.000 0.277 164 c C 1.693 175.754 174.090 -0.048 0.000 1.249 164 c CA 4.578 60.742 56.329 -0.275 0.000 1.725 164 c CB -1.548 40.615 42.510 -0.578 0.000 2.028 164 c HN 0.391 8.171 8.230 -0.565 0.110 0.477 165 V N 0.143 119.997 119.914 -0.100 0.000 2.515 165 V HA -0.435 nan 4.120 nan 0.000 0.250 165 V C 2.409 178.444 176.094 -0.099 0.000 1.058 165 V CA 4.041 66.302 62.300 -0.064 0.000 1.064 165 V CB -0.534 31.249 31.823 -0.067 0.000 0.675 165 V HN -0.373 7.724 8.190 -0.155 0.000 0.461 166 E N 0.025 120.126 120.200 -0.165 0.000 2.072 166 E HA -0.356 nan 4.350 nan 0.000 0.191 166 E C 2.234 178.639 176.600 -0.326 0.000 0.985 166 E CA 3.422 59.662 56.400 -0.266 0.000 0.801 166 E CB -0.141 29.337 29.700 -0.370 0.000 0.750 166 E HN -0.097 8.151 8.360 -0.168 0.011 0.452 167 W N -0.997 120.163 121.300 -0.234 0.000 2.355 167 W HA -0.325 nan 4.660 nan 0.000 0.309 167 W C 2.274 178.342 176.519 -0.752 0.000 1.206 167 W CA 2.544 59.594 57.345 -0.492 0.000 1.284 167 W CB 0.193 29.482 29.460 -0.286 0.000 1.145 167 W HN -0.043 8.065 8.180 -0.119 0.000 0.502 168 L N -1.146 120.006 121.223 -0.119 0.000 2.042 168 L HA -0.453 nan 4.340 nan 0.000 0.210 168 L C 1.851 178.637 176.870 -0.140 0.000 1.076 168 L CA 3.300 58.095 54.840 -0.075 0.000 0.749 168 L CB -0.523 41.563 42.059 0.045 0.000 0.893 168 L HN -0.037 8.207 8.230 0.023 0.000 0.432 169 R N -2.500 117.916 120.500 -0.141 0.000 2.096 169 R HA -0.377 nan 4.340 nan 0.000 0.235 169 R C 2.421 178.630 176.300 -0.152 0.000 1.127 169 R CA 3.754 59.773 56.100 -0.135 0.000 0.968 169 R CB -0.388 29.842 30.300 -0.117 0.000 0.861 169 R HN -0.090 8.102 8.270 -0.130 0.000 0.440 170 R N -0.067 120.319 120.500 -0.190 0.000 2.073 170 R HA -0.270 nan 4.340 nan 0.000 0.229 170 R C 2.433 178.717 176.300 -0.025 0.000 1.120 170 R CA 3.404 59.430 56.100 -0.123 0.000 0.967 170 R CB -0.137 30.084 30.300 -0.131 0.000 0.862 170 R HN -0.278 7.757 8.270 -0.246 0.087 0.436 171 Y N -1.071 119.206 120.300 -0.038 0.000 2.200 171 Y HA -0.249 nan 4.550 nan 0.000 0.290 171 Y C 2.621 178.207 175.900 -0.523 0.000 1.137 171 Y CA 1.299 59.257 58.100 -0.237 0.000 1.163 171 Y CB -0.701 37.576 38.460 -0.305 0.000 0.988 171 Y HN 0.127 8.126 8.280 -0.331 0.083 0.518 172 L N -2.097 118.963 121.223 -0.272 0.000 2.042 172 L HA -0.467 nan 4.340 nan 0.000 0.210 172 L C 1.389 178.092 176.870 -0.278 0.000 1.076 172 L CA 2.830 57.450 54.840 -0.367 0.000 0.749 172 L CB -0.289 41.562 42.059 -0.347 0.000 0.893 172 L HN -0.133 7.983 8.230 -0.189 0.000 0.432 173 E N -2.856 117.239 120.200 -0.175 0.000 2.047 173 E HA -0.217 nan 4.350 nan 0.000 0.191 173 E C 2.600 179.144 176.600 -0.092 0.000 0.987 173 E CA 2.108 58.441 56.400 -0.112 0.000 0.799 173 E CB 0.119 29.777 29.700 -0.070 0.000 0.752 173 E HN -0.647 7.621 8.360 -0.154 0.000 0.449 174 N N -1.545 117.121 118.700 -0.058 0.000 2.223 174 N HA -0.189 nan 4.740 nan 0.000 0.185 174 N C 1.327 176.814 175.510 -0.038 0.000 1.016 174 N CA 1.899 54.962 53.050 0.022 0.000 0.863 174 N CB 0.426 39.020 38.487 0.178 0.000 0.983 174 N HN -0.005 8.351 8.380 -0.041 0.000 0.429 175 G N -2.334 106.257 108.800 -0.349 0.000 4.044 175 G HA2 0.419 nan 3.960 nan 0.000 0.297 175 G HA3 0.419 nan 3.960 nan 0.000 0.297 175 G C -0.903 173.752 174.900 -0.409 0.000 1.101 175 G CA -0.666 44.094 45.100 -0.567 0.000 0.884 175 G HN 0.171 8.174 8.290 -0.445 0.020 0.538 176 K N 0.010 120.266 120.400 -0.240 0.000 2.103 176 K HA -0.350 nan 4.320 nan 0.000 0.207 176 K C 1.152 177.694 176.600 -0.097 0.000 1.048 176 K CA 3.432 59.621 56.287 -0.163 0.000 0.930 176 K CB -0.666 31.771 32.500 -0.105 0.000 0.716 176 K HN -0.880 7.197 8.250 -0.190 0.060 0.444 177 D N -1.700 118.661 120.400 -0.065 0.000 2.265 177 D HA -0.219 nan 4.640 nan 0.000 0.208 177 D C 1.102 177.384 176.300 -0.030 0.000 0.977 177 D CA 2.795 56.779 54.000 -0.026 0.000 0.871 177 D CB -0.408 40.390 40.800 -0.002 0.000 0.925 177 D HN 0.385 8.716 8.370 -0.065 0.000 0.485 178 T N -3.358 111.157 114.554 -0.065 0.000 3.085 178 T HA 0.232 nan 4.350 nan 0.000 0.241 178 T C 2.246 176.876 174.700 -0.117 0.000 0.988 178 T CA 1.779 63.825 62.100 -0.090 0.000 1.117 178 T CB 0.921 69.751 68.868 -0.064 0.000 0.978 178 T HN -0.516 7.630 8.240 -0.101 0.034 0.454 179 L N 0.817 121.946 121.223 -0.156 0.000 2.079 179 L HA -0.262 nan 4.340 nan 0.000 0.210 179 L C 1.411 178.314 176.870 0.054 0.000 1.081 179 L CA 3.341 58.121 54.840 -0.099 0.000 0.752 179 L CB -0.006 41.842 42.059 -0.352 0.000 0.896 179 L HN 0.200 8.288 8.230 -0.236 0.000 0.433 180 E N -6.009 114.193 120.200 0.004 0.000 2.451 180 E HA 0.065 nan 4.350 nan 0.000 0.194 180 E C -0.667 176.005 176.600 0.121 0.000 1.027 180 E CA -0.865 55.592 56.400 0.096 0.000 0.914 180 E CB 0.073 29.785 29.700 0.021 0.000 1.054 180 E HN -0.690 7.619 8.360 -0.063 0.013 0.461 181 R N 0.958 121.532 120.500 0.124 0.000 2.343 181 R HA 0.171 nan 4.340 nan 0.000 0.320 181 R C -2.241 174.206 176.300 0.244 0.000 0.956 181 R CA -0.710 55.470 56.100 0.135 0.000 0.836 181 R CB 1.648 31.993 30.300 0.075 0.000 1.151 181 R HN -0.598 7.549 8.270 0.102 0.184 0.450 182 A N 6.034 129.002 122.820 0.247 0.000 2.260 182 A HA 0.202 nan 4.320 nan 0.000 0.308 182 A C -0.845 176.928 177.584 0.316 0.000 1.254 182 A CA -1.231 51.009 52.037 0.338 0.000 0.874 182 A CB 0.813 19.962 19.000 0.249 0.000 1.153 182 A HN 0.394 8.656 8.150 0.186 0.000 0.527 183 D N 4.838 125.467 120.400 0.381 0.000 2.359 183 D HA 0.335 nan 4.640 nan 0.000 0.230 183 D C -1.828 174.613 176.300 0.236 0.000 1.118 183 D CA -2.262 51.897 54.000 0.265 0.000 0.844 183 D CB 0.934 41.874 40.800 0.235 0.000 1.059 183 D HN -0.099 8.579 8.370 0.513 0.000 0.493 184 P HA 0.133 nan 4.420 nan 0.000 0.272 184 P C -2.289 175.023 177.300 0.020 0.000 1.223 184 P CA -1.880 61.262 63.100 0.071 0.000 0.784 184 P CB -0.370 31.398 31.700 0.112 0.000 0.923 185 P HA 0.023 nan 4.420 nan 0.000 0.275 185 P C -1.598 175.769 177.300 0.112 0.000 1.228 185 P CA -0.712 62.439 63.100 0.085 0.000 0.786 185 P CB 0.951 32.592 31.700 -0.098 0.000 0.927 186 K N 2.953 123.457 120.400 0.174 0.000 2.248 186 K HA 0.276 nan 4.320 nan 0.000 0.281 186 K C -0.487 176.241 176.600 0.214 0.000 1.054 186 K CA -0.895 55.483 56.287 0.152 0.000 0.903 186 K CB 1.068 33.648 32.500 0.134 0.000 1.077 186 K HN 0.517 8.906 8.250 0.231 0.000 0.474 187 T N 0.768 115.436 114.554 0.190 0.000 2.908 187 T HA 0.662 nan 4.350 nan 0.000 0.290 187 T C -1.412 173.476 174.700 0.314 0.000 1.034 187 T CA -2.261 59.978 62.100 0.232 0.000 1.010 187 T CB 1.996 70.932 68.868 0.113 0.000 1.068 187 T HN 0.260 8.586 8.240 0.143 0.000 0.481 188 H N -0.593 118.594 119.070 0.194 0.000 3.024 188 H HA 0.254 nan 4.556 nan 0.000 0.324 188 H C -2.573 172.939 175.328 0.308 0.000 1.347 188 H CA -0.450 55.715 56.048 0.195 0.000 1.182 188 H CB 1.561 31.406 29.762 0.137 0.000 1.889 188 H HN 0.076 8.504 8.280 0.248 0.000 0.528 189 V N 0.891 120.989 119.914 0.308 0.000 2.417 189 V HA 0.493 nan 4.120 nan 0.000 0.291 189 V C -0.244 176.093 176.094 0.405 0.000 1.024 189 V CA -1.055 61.454 62.300 0.348 0.000 0.861 189 V CB 1.073 33.167 31.823 0.452 0.000 0.985 189 V HN 0.478 8.894 8.190 0.376 0.000 0.436 190 T N 4.698 119.431 114.554 0.298 0.000 2.952 190 T HA 0.467 nan 4.350 nan 0.000 0.286 190 T C -2.124 172.467 174.700 -0.181 0.000 1.024 190 T CA -2.432 59.748 62.100 0.134 0.000 1.029 190 T CB 2.550 71.508 68.868 0.151 0.000 1.094 190 T HN 0.819 9.240 8.240 0.301 0.000 0.515 191 H N 1.645 120.319 119.070 -0.660 0.000 2.782 191 H HA 0.449 nan 4.556 nan 0.000 0.347 191 H C -1.677 173.163 175.328 -0.815 0.000 1.038 191 H CA -0.622 54.889 56.048 -0.895 0.000 1.255 191 H CB 2.565 31.321 29.762 -1.677 0.000 1.623 191 H HN 0.243 8.289 8.280 -0.389 0.000 0.525 192 H N 6.491 125.148 119.070 -0.688 0.000 2.860 192 H HA 0.411 nan 4.556 nan 0.000 0.312 192 H C -2.399 172.602 175.328 -0.545 0.000 0.995 192 H CA -2.595 53.173 56.048 -0.467 0.000 1.311 192 H CB 0.678 30.267 29.762 -0.288 0.000 1.478 192 H HN 0.878 8.614 8.280 -0.726 0.109 0.508 193 P HA -0.076 nan 4.420 nan 0.000 0.265 193 P C -1.218 175.974 177.300 -0.180 0.000 1.193 193 P CA 1.091 64.025 63.100 -0.277 0.000 0.765 193 P CB 0.623 32.237 31.700 -0.144 0.000 0.823 194 I N 4.201 124.666 120.570 -0.175 0.000 3.039 194 I HA -0.018 nan 4.170 nan 0.000 0.270 194 I C 0.359 176.409 176.117 -0.112 0.000 1.150 194 I CA 0.942 62.165 61.300 -0.128 0.000 1.448 194 I CB 0.905 38.832 38.000 -0.121 0.000 1.197 194 I HN 0.692 8.687 8.210 -0.197 0.097 0.450 195 S N -0.950 114.659 115.700 -0.151 0.000 2.800 195 S HA 0.143 nan 4.470 nan 0.000 0.293 195 S C -1.251 173.142 174.600 -0.346 0.000 1.209 195 S CA -0.774 57.290 58.200 -0.226 0.000 0.884 195 S CB 1.188 64.273 63.200 -0.192 0.000 1.244 195 S HN -0.525 7.688 8.310 -0.162 0.000 0.540 196 D N -1.313 118.714 120.400 -0.621 0.000 2.269 196 D HA -0.076 nan 4.640 nan 0.000 0.208 196 D C 0.489 176.554 176.300 -0.393 0.000 0.963 196 D CA 2.333 56.052 54.000 -0.467 0.000 0.864 196 D CB 0.098 40.646 40.800 -0.419 0.000 0.936 196 D HN 0.405 8.303 8.370 -0.786 0.000 0.505 197 H N -3.091 115.968 119.070 -0.019 0.000 2.547 197 H HA 0.141 nan 4.556 nan 0.000 0.272 197 H C -0.351 174.956 175.328 -0.035 0.000 0.971 197 H CA 0.671 56.708 56.048 -0.019 0.000 1.245 197 H CB 1.381 31.132 29.762 -0.018 0.000 1.440 197 H HN -0.650 6.867 8.280 -1.189 0.050 0.540 198 E N -2.623 117.563 120.200 -0.023 0.000 2.408 198 E HA 0.647 nan 4.350 nan 0.000 0.275 198 E C -2.436 174.072 176.600 -0.154 0.000 0.935 198 E CA -0.931 55.428 56.400 -0.069 0.000 0.775 198 E CB 4.914 34.581 29.700 -0.055 0.000 1.277 198 E HN -0.717 7.587 8.360 -0.094 0.000 0.455 199 A N -0.122 122.561 122.820 -0.228 0.000 2.539 199 A HA 0.816 nan 4.320 nan 0.000 0.296 199 A C -2.117 175.213 177.584 -0.423 0.000 1.073 199 A CA -1.113 50.689 52.037 -0.393 0.000 0.700 199 A CB 3.791 22.454 19.000 -0.562 0.000 1.296 199 A HN 0.743 8.764 8.150 -0.216 0.000 0.405 200 T N 2.627 116.921 114.554 -0.433 0.000 2.799 200 T HA 0.694 nan 4.350 nan 0.000 0.286 200 T C -1.061 173.399 174.700 -0.401 0.000 0.973 200 T CA 0.222 62.104 62.100 -0.363 0.000 1.035 200 T CB 0.561 69.285 68.868 -0.240 0.000 0.932 200 T HN 0.766 8.634 8.240 -0.427 0.116 0.469 201 L N 6.498 127.437 121.223 -0.473 0.000 2.287 201 L HA 0.620 nan 4.340 nan 0.000 0.287 201 L C -2.034 174.725 176.870 -0.185 0.000 1.022 201 L CA -0.959 53.638 54.840 -0.404 0.000 0.814 201 L CB 1.637 43.250 42.059 -0.742 0.000 1.217 201 L HN 0.848 8.729 8.230 -0.581 0.000 0.420 202 R N 4.696 125.238 120.500 0.070 0.000 2.437 202 R HA 0.626 nan 4.340 nan 0.000 0.310 202 R C -2.256 174.166 176.300 0.205 0.000 0.955 202 R CA -1.585 54.552 56.100 0.060 0.000 0.851 202 R CB 2.895 33.038 30.300 -0.261 0.000 1.161 202 R HN 0.507 8.820 8.270 0.072 0.000 0.446 203 c N 7.765 126.521 118.600 0.259 0.000 2.273 203 c HA 0.657 nan 4.570 nan 0.000 0.328 203 c C -1.307 172.737 174.090 -0.076 0.000 1.275 203 c CA -1.962 54.401 56.329 0.056 0.000 1.704 203 c CB 0.362 42.703 42.510 -0.280 0.000 2.326 203 c HN 0.828 9.308 8.230 0.416 0.000 0.517 204 W N 7.309 128.572 121.300 -0.062 0.000 2.512 204 W HA 0.465 nan 4.660 nan 0.000 0.335 204 W C -1.709 174.862 176.519 0.086 0.000 1.088 204 W CA -1.608 55.746 57.345 0.015 0.000 1.236 204 W CB 2.621 31.967 29.460 -0.189 0.000 1.307 204 W HN 0.901 9.167 8.180 0.144 0.000 0.567 205 A N 1.703 124.796 122.820 0.454 0.000 2.385 205 A HA 0.898 nan 4.320 nan 0.000 0.290 205 A C -2.634 175.333 177.584 0.638 0.000 1.094 205 A CA -0.723 51.549 52.037 0.392 0.000 0.729 205 A CB 2.058 21.135 19.000 0.128 0.000 1.194 205 A HN 0.762 9.234 8.150 0.536 0.000 0.442 206 L N 1.218 122.758 121.223 0.528 0.000 2.376 206 L HA 0.713 nan 4.340 nan 0.000 0.258 206 L C 0.643 177.676 176.870 0.273 0.000 1.013 206 L CA -1.673 53.395 54.840 0.381 0.000 0.822 206 L CB 3.279 45.509 42.059 0.285 0.000 1.388 206 L HN 0.513 9.000 8.230 0.427 0.000 0.413 207 G N -0.550 108.295 108.800 0.075 0.000 2.168 207 G HA2 -0.466 nan 3.960 nan 0.000 0.257 207 G HA3 -0.466 nan 3.960 nan 0.000 0.257 207 G C -0.816 174.142 174.900 0.098 0.000 0.997 207 G CA 0.992 46.118 45.100 0.044 0.000 0.708 207 G HN 0.123 8.411 8.290 -0.003 0.000 0.520 208 F N -4.442 115.557 119.950 0.082 0.000 2.377 208 F HA 0.451 nan 4.527 nan 0.000 0.328 208 F C -2.407 173.567 175.800 0.291 0.000 1.094 208 F CA -2.529 55.483 58.000 0.021 0.000 1.093 208 F CB 1.174 39.965 39.000 -0.349 0.000 1.214 208 F HN -0.945 7.160 8.300 -0.267 0.035 0.518 209 Y N 0.399 120.961 120.300 0.437 0.000 2.442 209 Y HA 0.408 nan 4.550 nan 0.000 0.330 209 Y C -2.487 173.740 175.900 0.545 0.000 1.100 209 Y CA -2.040 56.352 58.100 0.486 0.000 1.034 209 Y CB 3.500 42.148 38.460 0.314 0.000 1.285 209 Y HN 0.412 9.026 8.280 0.556 0.000 0.440 210 P HA 0.164 nan 4.420 nan 0.000 0.277 210 P C -1.327 175.965 177.300 -0.013 0.000 1.271 210 P CA -0.941 61.784 63.100 -0.625 0.000 0.795 210 P CB 1.515 32.893 31.700 -0.537 0.000 1.101 211 A N -2.570 120.012 122.820 -0.398 0.000 2.024 211 A HA -0.239 nan 4.320 nan 0.000 0.220 211 A C 0.401 177.995 177.584 0.017 0.000 1.164 211 A CA 1.727 53.511 52.037 -0.422 0.000 0.643 211 A CB 0.184 18.474 19.000 -1.184 0.000 0.806 211 A HN 0.133 8.164 8.150 -0.645 -0.268 0.451 212 E N -2.098 118.055 120.200 -0.079 0.000 2.493 212 E HA -0.185 nan 4.350 nan 0.000 0.255 212 E C -1.605 174.971 176.600 -0.041 0.000 0.999 212 E CA 0.831 57.181 56.400 -0.083 0.000 0.934 212 E CB 0.161 29.774 29.700 -0.145 0.000 0.940 212 E HN -0.165 8.067 8.360 -0.158 0.033 0.473 213 I N 2.609 123.144 120.570 -0.058 0.000 2.947 213 I HA 0.293 nan 4.170 nan 0.000 0.301 213 I C -1.767 174.290 176.117 -0.099 0.000 1.453 213 I CA -0.997 60.237 61.300 -0.110 0.000 0.984 213 I CB 3.647 41.445 38.000 -0.336 0.000 1.333 213 I HN -0.179 7.999 8.210 -0.055 0.000 0.475 214 T N 7.586 122.082 114.554 -0.098 0.000 2.881 214 T HA 0.481 nan 4.350 nan 0.000 0.291 214 T C -1.847 172.809 174.700 -0.073 0.000 0.990 214 T CA -0.223 61.835 62.100 -0.070 0.000 0.976 214 T CB 1.461 70.297 68.868 -0.052 0.000 0.970 214 T HN 0.103 8.282 8.240 -0.103 0.000 0.438 215 L N 5.754 126.938 121.223 -0.066 0.000 2.333 215 L HA 0.812 nan 4.340 nan 0.000 0.280 215 L C -0.800 176.040 176.870 -0.050 0.000 1.004 215 L CA -0.918 53.872 54.840 -0.083 0.000 0.820 215 L CB 2.000 44.007 42.059 -0.087 0.000 1.247 215 L HN 0.279 8.477 8.230 -0.053 0.000 0.416 216 T N -0.363 114.160 114.554 -0.051 0.000 2.909 216 T HA 0.451 nan 4.350 nan 0.000 0.299 216 T C -2.121 172.604 174.700 0.042 0.000 1.073 216 T CA -1.812 60.309 62.100 0.035 0.000 0.999 216 T CB 2.870 71.769 68.868 0.053 0.000 1.098 216 T HN 0.318 8.515 8.240 -0.072 0.000 0.477 217 W N 2.366 123.764 121.300 0.163 0.000 2.520 217 W HA 0.481 nan 4.660 nan 0.000 0.323 217 W C -1.389 175.259 176.519 0.214 0.000 1.062 217 W CA -1.255 56.217 57.345 0.212 0.000 1.215 217 W CB 2.603 32.180 29.460 0.195 0.000 1.340 217 W HN 0.531 8.923 8.180 0.353 0.000 0.516 218 Q N 0.883 121.014 119.800 0.552 0.000 2.365 218 Q HA 0.788 nan 4.340 nan 0.000 0.269 218 Q C -1.574 174.539 176.000 0.188 0.000 1.061 218 Q CA -1.520 54.468 55.803 0.309 0.000 0.816 218 Q CB 4.422 33.303 28.738 0.238 0.000 1.325 218 Q HN 0.900 9.462 8.270 0.662 0.105 0.446 219 R N 1.963 122.442 120.500 -0.036 0.000 2.360 219 R HA 0.331 nan 4.340 nan 0.000 0.318 219 R C -0.312 175.874 176.300 -0.190 0.000 0.950 219 R CA -1.065 54.795 56.100 -0.400 0.000 0.837 219 R CB 1.203 31.088 30.300 -0.692 0.000 1.165 219 R HN 0.750 9.029 8.270 0.014 0.000 0.458 220 D N 7.966 128.272 120.400 -0.156 0.000 2.772 220 D HA -0.404 nan 4.640 nan 0.000 0.233 220 D C 0.035 176.322 176.300 -0.022 0.000 1.143 220 D CA 1.270 55.230 54.000 -0.067 0.000 0.700 220 D CB -2.233 38.527 40.800 -0.068 0.000 1.076 220 D HN 1.096 9.345 8.370 -0.202 0.000 0.430 221 G N -5.966 102.840 108.800 0.011 0.000 2.189 221 G HA2 -0.563 nan 3.960 nan 0.000 0.267 221 G HA3 -0.563 nan 3.960 nan 0.000 0.267 221 G C -0.804 174.091 174.900 -0.008 0.000 0.975 221 G CA 0.308 45.418 45.100 0.017 0.000 0.644 221 G HN 0.515 8.812 8.290 0.028 0.010 0.537 222 E N 1.295 121.492 120.200 -0.005 0.000 2.156 222 E HA 0.214 nan 4.350 nan 0.000 0.279 222 E C -0.972 175.644 176.600 0.027 0.000 0.965 222 E CA -2.011 54.388 56.400 -0.002 0.000 0.789 222 E CB 1.261 30.958 29.700 -0.005 0.000 1.098 222 E HN -0.415 7.751 8.360 -0.014 0.186 0.397 223 D N 5.156 125.570 120.400 0.022 0.000 2.443 223 D HA -0.070 nan 4.640 nan 0.000 0.239 223 D C 0.225 176.576 176.300 0.085 0.000 1.136 223 D CA 1.164 55.198 54.000 0.057 0.000 0.879 223 D CB 0.309 41.125 40.800 0.027 0.000 1.195 223 D HN 0.400 8.769 8.370 -0.001 0.000 0.443 224 Q N 2.584 122.470 119.800 0.143 0.000 2.465 224 Q HA 0.297 nan 4.340 nan 0.000 0.361 224 Q C 1.043 177.119 176.000 0.126 0.000 0.957 224 Q CA -1.323 54.568 55.803 0.145 0.000 1.065 224 Q CB -0.581 28.288 28.738 0.218 0.000 1.274 224 Q HN 0.127 8.510 8.270 0.188 0.000 0.421 225 T N 1.808 116.417 114.554 0.091 0.000 2.624 225 T HA -0.313 nan 4.350 nan 0.000 0.268 225 T C 2.133 176.869 174.700 0.060 0.000 1.041 225 T CA 3.817 65.959 62.100 0.071 0.000 1.159 225 T CB -0.329 68.565 68.868 0.044 0.000 0.863 225 T HN 0.119 8.332 8.240 0.077 0.073 0.434 226 Q N -0.330 119.499 119.800 0.049 0.000 2.297 226 Q HA -0.080 nan 4.340 nan 0.000 0.204 226 Q C 0.637 176.661 176.000 0.040 0.000 0.962 226 Q CA 2.062 57.888 55.803 0.037 0.000 0.879 226 Q CB -0.792 27.964 28.738 0.029 0.000 0.947 226 Q HN 0.131 8.431 8.270 0.048 0.000 0.462 227 D N -1.587 118.846 120.400 0.055 0.000 2.369 227 D HA 0.150 nan 4.640 nan 0.000 0.211 227 D C -0.943 175.388 176.300 0.051 0.000 1.077 227 D CA 0.486 54.514 54.000 0.047 0.000 0.842 227 D CB 1.686 42.518 40.800 0.053 0.000 0.947 227 D HN -0.450 7.824 8.370 0.070 0.138 0.509 228 T N 0.430 115.035 114.554 0.085 0.000 2.767 228 T HA 0.254 nan 4.350 nan 0.000 0.288 228 T C -1.073 173.686 174.700 0.098 0.000 0.963 228 T CA -0.155 62.019 62.100 0.124 0.000 1.019 228 T CB 0.894 69.888 68.868 0.210 0.000 0.923 228 T HN -0.676 7.561 8.240 0.086 0.054 0.468 229 E N 7.656 127.926 120.200 0.116 0.000 2.146 229 E HA 0.282 nan 4.350 nan 0.000 0.282 229 E C -2.016 174.637 176.600 0.087 0.000 0.989 229 E CA -0.885 55.572 56.400 0.095 0.000 0.799 229 E CB 1.938 31.723 29.700 0.143 0.000 1.088 229 E HN 0.600 9.038 8.360 0.131 0.000 0.397 230 L N 6.208 127.402 121.223 -0.049 0.000 2.356 230 L HA 0.541 nan 4.340 nan 0.000 0.277 230 L C -0.803 175.861 176.870 -0.344 0.000 0.996 230 L CA -0.877 53.873 54.840 -0.149 0.000 0.822 230 L CB 2.110 44.129 42.059 -0.068 0.000 1.256 230 L HN 0.003 8.206 8.230 -0.046 0.000 0.413 231 V N 2.065 121.592 119.914 -0.645 0.000 2.997 231 V HA 0.506 nan 4.120 nan 0.000 0.311 231 V C -1.505 174.374 176.094 -0.358 0.000 1.066 231 V CA -2.755 59.160 62.300 -0.641 0.000 1.039 231 V CB 1.948 33.127 31.823 -1.073 0.000 1.081 231 V HN 0.393 8.111 8.190 -0.786 0.000 0.467 232 E N 1.464 121.518 120.200 -0.243 0.000 2.360 232 E HA -0.074 nan 4.350 nan 0.000 0.269 232 E C -0.247 176.301 176.600 -0.088 0.000 1.022 232 E CA 0.135 56.455 56.400 -0.134 0.000 0.887 232 E CB 1.183 30.825 29.700 -0.097 0.000 0.990 232 E HN 0.233 8.445 8.360 -0.247 0.000 0.426 233 T N 4.453 118.993 114.554 -0.022 0.000 2.905 233 T HA -0.084 nan 4.350 nan 0.000 0.299 233 T C -0.419 174.346 174.700 0.108 0.000 1.024 233 T CA 1.021 63.170 62.100 0.082 0.000 1.151 233 T CB -0.145 68.777 68.868 0.090 0.000 0.987 233 T HN 0.113 8.331 8.240 -0.037 0.000 0.535 234 R N 4.135 124.736 120.500 0.167 0.000 2.750 234 R HA 0.650 nan 4.340 nan 0.000 0.281 234 R C -2.605 173.812 176.300 0.195 0.000 0.972 234 R CA -3.539 52.658 56.100 0.161 0.000 0.912 234 R CB 1.143 31.490 30.300 0.080 0.000 1.187 234 R HN 0.503 8.878 8.270 0.175 0.000 0.464 235 P HA 0.102 nan 4.420 nan 0.000 0.276 235 P C -1.188 176.005 177.300 -0.178 0.000 1.235 235 P CA -0.226 62.753 63.100 -0.201 0.000 0.772 235 P CB 0.602 32.231 31.700 -0.119 0.000 0.871 236 A N 4.562 127.218 122.820 -0.272 0.000 2.016 236 A HA -0.114 nan 4.320 nan 0.000 0.217 236 A C 0.685 178.193 177.584 -0.127 0.000 1.162 236 A CA 0.789 52.738 52.037 -0.146 0.000 0.662 236 A CB 0.574 19.486 19.000 -0.146 0.000 0.812 236 A HN 0.793 8.561 8.150 -0.458 0.107 0.450 237 G N -2.637 106.058 108.800 -0.175 0.000 2.201 237 G HA2 -0.315 nan 3.960 nan 0.000 0.212 237 G HA3 -0.315 nan 3.960 nan 0.000 0.212 237 G C -0.706 174.126 174.900 -0.114 0.000 0.994 237 G CA 0.165 45.192 45.100 -0.122 0.000 0.644 237 G HN 0.203 8.308 8.290 -0.269 0.024 0.508 238 D N -0.706 119.614 120.400 -0.133 0.000 2.501 238 D HA 0.179 nan 4.640 nan 0.000 0.226 238 D C -0.301 175.932 176.300 -0.112 0.000 1.198 238 D CA -1.737 52.203 54.000 -0.101 0.000 0.830 238 D CB -0.024 40.730 40.800 -0.078 0.000 1.014 238 D HN -0.024 8.187 8.370 -0.167 0.060 0.496 239 R N -6.196 114.210 120.500 -0.156 0.000 3.205 239 R HA -0.175 nan 4.340 nan 0.000 0.425 239 R C -0.765 175.418 176.300 -0.195 0.000 0.465 239 R CA 0.487 56.511 56.100 -0.126 0.000 1.455 239 R CB -1.804 28.445 30.300 -0.085 0.000 1.999 239 R HN -0.180 7.883 8.270 -0.186 0.096 0.317 240 T N -3.666 110.726 114.554 -0.271 0.000 2.824 240 T HA 0.517 nan 4.350 nan 0.000 0.277 240 T C -1.517 172.703 174.700 -0.801 0.000 0.975 240 T CA -0.946 60.974 62.100 -0.300 0.000 0.966 240 T CB 2.093 70.883 68.868 -0.130 0.000 1.054 240 T HN -0.564 7.692 8.240 -0.220 -0.148 0.533 241 F N -1.296 118.364 119.950 -0.484 0.000 2.631 241 F HA 0.822 nan 4.527 nan 0.000 0.328 241 F C -1.345 173.930 175.800 -0.876 0.000 1.067 241 F CA -1.394 56.219 58.000 -0.646 0.000 0.969 241 F CB 4.228 42.831 39.000 -0.661 0.000 1.332 241 F HN 0.350 8.338 8.300 -0.520 0.000 0.490 242 Q N -2.973 116.730 119.800 -0.161 0.000 2.456 242 Q HA 0.851 nan 4.340 nan 0.000 0.283 242 Q C -2.074 174.142 176.000 0.360 0.000 1.084 242 Q CA -1.379 54.523 55.803 0.164 0.000 0.801 242 Q CB 4.475 33.363 28.738 0.250 0.000 1.434 242 Q HN 0.658 8.953 8.270 0.042 0.000 0.419 243 K N 0.032 120.709 120.400 0.462 0.000 2.625 243 K HA 0.334 nan 4.320 nan 0.000 0.284 243 K C -2.967 173.743 176.600 0.183 0.000 0.984 243 K CA -0.460 55.963 56.287 0.227 0.000 0.865 243 K CB 3.642 36.297 32.500 0.258 0.000 1.468 243 K HN 0.637 9.231 8.250 0.574 0.000 0.407 244 W N -2.246 118.972 121.300 -0.138 0.000 3.118 244 W HA 0.714 nan 4.660 nan 0.000 0.328 244 W C -2.831 173.575 176.519 -0.188 0.000 1.239 244 W CA -2.054 55.092 57.345 -0.332 0.000 1.176 244 W CB 3.792 32.707 29.460 -0.910 0.000 1.433 244 W HN 0.045 8.034 8.180 -0.319 0.000 0.562 245 A N -1.982 121.057 122.820 0.366 0.000 2.398 245 A HA 0.881 nan 4.320 nan 0.000 0.301 245 A C -2.937 175.016 177.584 0.616 0.000 1.041 245 A CA -1.018 51.266 52.037 0.411 0.000 0.711 245 A CB 3.407 22.557 19.000 0.249 0.000 1.240 245 A HN 0.417 8.723 8.150 0.260 0.000 0.420 246 A N 2.823 125.935 122.820 0.486 0.000 2.423 246 A HA 1.063 nan 4.320 nan 0.000 0.304 246 A C -2.668 174.873 177.584 -0.072 0.000 1.104 246 A CA -2.042 50.098 52.037 0.172 0.000 0.757 246 A CB 3.635 22.643 19.000 0.014 0.000 1.313 246 A HN 0.900 9.210 8.150 0.451 0.110 0.423 247 V N 0.526 120.181 119.914 -0.432 0.000 2.888 247 V HA 0.598 nan 4.120 nan 0.000 0.309 247 V C -2.184 173.617 176.094 -0.487 0.000 1.114 247 V CA -0.985 61.035 62.300 -0.467 0.000 0.940 247 V CB 4.301 35.685 31.823 -0.732 0.000 1.021 247 V HN 0.154 8.021 8.190 -0.538 0.000 0.426 248 V N 8.201 127.918 119.914 -0.328 0.000 2.385 248 V HA 0.560 nan 4.120 nan 0.000 0.269 248 V C -0.848 175.050 176.094 -0.327 0.000 1.043 248 V CA -0.326 61.797 62.300 -0.295 0.000 0.906 248 V CB -0.589 31.131 31.823 -0.171 0.000 0.995 248 V HN 0.419 8.470 8.190 -0.230 0.000 0.467 249 V N 3.106 122.776 119.914 -0.406 0.000 2.919 249 V HA 0.766 nan 4.120 nan 0.000 0.316 249 V C -2.948 173.053 176.094 -0.155 0.000 1.077 249 V CA -4.638 57.438 62.300 -0.373 0.000 0.977 249 V CB 2.386 33.750 31.823 -0.764 0.000 1.039 249 V HN 0.891 8.832 8.190 -0.415 0.000 0.441 250 P HA 0.216 nan 4.420 nan 0.000 0.276 250 P C -0.993 176.328 177.300 0.035 0.000 1.230 250 P CA -0.562 62.553 63.100 0.025 0.000 0.776 250 P CB 0.233 31.974 31.700 0.068 0.000 0.888 251 S N 5.320 121.039 115.700 0.032 0.000 2.563 251 S HA -0.485 nan 4.470 nan 0.000 0.294 251 S C 0.967 175.616 174.600 0.080 0.000 1.279 251 S CA 2.629 60.859 58.200 0.052 0.000 1.069 251 S CB -0.077 63.144 63.200 0.034 0.000 0.828 251 S HN -0.111 8.103 8.310 0.031 0.115 0.497 252 G N 6.622 115.486 108.800 0.107 0.000 2.217 252 G HA2 -0.342 nan 3.960 nan 0.000 0.246 252 G HA3 -0.342 nan 3.960 nan 0.000 0.246 252 G C 0.166 175.143 174.900 0.128 0.000 0.990 252 G CA 0.392 45.559 45.100 0.111 0.000 0.627 252 G HN 0.590 9.364 8.290 0.126 -0.408 0.522 253 E N -0.522 119.767 120.200 0.149 0.000 2.498 253 E HA 0.093 nan 4.350 nan 0.000 0.203 253 E C 1.183 177.969 176.600 0.310 0.000 1.013 253 E CA -0.226 56.295 56.400 0.201 0.000 0.927 253 E CB 0.374 30.204 29.700 0.218 0.000 1.012 253 E HN -0.093 8.274 8.360 0.131 0.071 0.482 254 E N 0.501 120.860 120.200 0.265 0.000 2.147 254 E HA -0.361 nan 4.350 nan 0.000 0.199 254 E C 2.232 179.073 176.600 0.402 0.000 1.005 254 E CA 3.834 60.422 56.400 0.313 0.000 0.810 254 E CB -1.019 28.890 29.700 0.349 0.000 0.736 254 E HN 0.409 8.834 8.360 0.214 0.063 0.460 255 Q N -2.572 117.407 119.800 0.299 0.000 2.436 255 Q HA -0.177 nan 4.340 nan 0.000 0.209 255 Q C 2.137 178.253 176.000 0.194 0.000 0.965 255 Q CA 1.678 57.618 55.803 0.229 0.000 0.910 255 Q CB -0.844 27.978 28.738 0.141 0.000 0.980 255 Q HN 0.280 8.682 8.270 0.256 0.022 0.491 256 R N -1.257 119.355 120.500 0.185 0.000 2.313 256 R HA -0.123 nan 4.340 nan 0.000 0.199 256 R C -0.273 175.956 176.300 -0.118 0.000 0.958 256 R CA 1.122 57.226 56.100 0.006 0.000 1.047 256 R CB 0.503 30.751 30.300 -0.087 0.000 0.955 256 R HN -0.092 8.166 8.270 0.258 0.167 0.481 257 Y N -1.572 118.840 120.300 0.186 0.000 2.360 257 Y HA 0.268 nan 4.550 nan 0.000 0.337 257 Y C -1.230 174.938 175.900 0.446 0.000 1.039 257 Y CA -0.703 57.576 58.100 0.299 0.000 1.109 257 Y CB 2.140 40.699 38.460 0.165 0.000 1.201 257 Y HN -0.682 7.678 8.280 0.438 0.183 0.458 258 T N -1.284 113.629 114.554 0.599 0.000 2.916 258 T HA 0.475 nan 4.350 nan 0.000 0.298 258 T C -2.193 172.471 174.700 -0.060 0.000 1.031 258 T CA -1.960 60.289 62.100 0.249 0.000 0.993 258 T CB 2.687 71.596 68.868 0.068 0.000 1.045 258 T HN 0.421 9.032 8.240 0.618 0.000 0.454 259 c N 4.950 123.177 118.600 -0.621 0.000 2.350 259 c HA 0.742 nan 4.570 nan 0.000 0.348 259 c C -1.300 172.354 174.090 -0.727 0.000 1.260 259 c CA -2.400 53.370 56.329 -0.932 0.000 1.966 259 c CB 0.641 42.372 42.510 -1.299 0.000 2.380 259 c HN 0.865 8.810 8.230 -0.475 0.000 0.535 260 H N 6.683 125.595 119.070 -0.262 0.000 2.505 260 H HA 0.534 nan 4.556 nan 0.000 0.338 260 H C -1.403 173.839 175.328 -0.143 0.000 1.057 260 H CA -1.148 54.814 56.048 -0.144 0.000 1.202 260 H CB 2.291 32.003 29.762 -0.083 0.000 1.466 260 H HN 0.983 9.051 8.280 -0.181 0.104 0.499 261 V N 4.776 124.661 119.914 -0.048 0.000 2.409 261 V HA 0.396 nan 4.120 nan 0.000 0.291 261 V C -1.474 174.605 176.094 -0.026 0.000 1.020 261 V CA -0.880 61.383 62.300 -0.063 0.000 0.848 261 V CB 0.912 32.685 31.823 -0.084 0.000 0.990 261 V HN 0.820 8.870 8.190 -0.050 0.110 0.430 262 Q N 6.974 126.754 119.800 -0.033 0.000 2.330 262 Q HA 0.514 nan 4.340 nan 0.000 0.269 262 Q C -2.216 173.779 176.000 -0.008 0.000 1.022 262 Q CA -1.648 54.145 55.803 -0.017 0.000 0.796 262 Q CB 3.126 31.846 28.738 -0.030 0.000 1.271 262 Q HN 0.306 8.541 8.270 -0.057 0.000 0.450 263 H N 3.948 122.960 119.070 -0.095 0.000 3.046 263 H HA 0.162 nan 4.556 nan 0.000 0.363 263 H C -0.225 175.077 175.328 -0.043 0.000 1.203 263 H CA -0.715 55.270 56.048 -0.105 0.000 1.169 263 H CB 3.407 33.079 29.762 -0.150 0.000 1.851 263 H HN 0.375 8.686 8.280 0.050 0.000 0.546 264 E N 6.237 126.143 120.200 -0.491 0.000 2.338 264 E HA -0.226 nan 4.350 nan 0.000 0.197 264 E C 0.152 176.743 176.600 -0.014 0.000 1.007 264 E CA 1.838 58.109 56.400 -0.214 0.000 0.849 264 E CB -0.436 29.124 29.700 -0.234 0.000 0.774 264 E HN 0.641 8.445 8.360 -0.927 0.000 0.506 265 G N -1.035 107.889 108.800 0.205 0.000 2.985 265 G HA2 -0.047 nan 3.960 nan 0.000 0.209 265 G HA3 -0.047 nan 3.960 nan 0.000 0.209 265 G C -0.441 174.574 174.900 0.191 0.000 1.165 265 G CA -0.165 45.097 45.100 0.271 0.000 0.776 265 G HN -0.272 8.191 8.290 0.381 0.055 0.541 266 L N 0.807 122.124 121.223 0.157 0.000 2.282 266 L HA 0.322 nan 4.340 nan 0.000 0.288 266 L C -1.086 175.819 176.870 0.058 0.000 1.033 266 L CA -2.728 52.169 54.840 0.096 0.000 0.807 266 L CB 0.911 43.020 42.059 0.084 0.000 1.209 266 L HN -0.523 7.621 8.230 0.144 0.172 0.423 267 P HA -0.081 nan 4.420 nan 0.000 0.216 267 P C -0.842 176.472 177.300 0.024 0.000 1.153 267 P CA 1.465 64.584 63.100 0.032 0.000 0.848 267 P CB 0.453 32.171 31.700 0.031 0.000 0.787 268 K N -1.338 119.078 120.400 0.025 0.000 2.469 268 K HA 0.335 nan 4.320 nan 0.000 0.254 268 K C -2.649 173.965 176.600 0.024 0.000 0.939 268 K CA -2.618 53.682 56.287 0.021 0.000 0.812 268 K CB 2.417 34.929 32.500 0.020 0.000 1.301 268 K HN -0.212 8.057 8.250 0.030 0.000 0.433 269 P HA 0.206 nan 4.420 nan 0.000 0.271 269 P C -1.444 175.871 177.300 0.025 0.000 1.216 269 P CA 0.076 63.191 63.100 0.024 0.000 0.776 269 P CB 0.580 32.297 31.700 0.029 0.000 0.881 270 L N 2.603 123.830 121.223 0.006 0.000 2.421 270 L HA 0.277 nan 4.340 nan 0.000 0.263 270 L C 0.000 176.829 176.870 -0.069 0.000 1.122 270 L CA -0.317 54.511 54.840 -0.019 0.000 0.804 270 L CB 1.159 43.201 42.059 -0.028 0.000 1.150 270 L HN 0.320 8.551 8.230 0.001 0.000 0.457 271 T N 1.741 116.230 114.554 -0.107 0.000 2.881 271 T HA 0.587 nan 4.350 nan 0.000 0.291 271 T C -0.724 173.868 174.700 -0.180 0.000 0.990 271 T CA -0.501 61.446 62.100 -0.254 0.000 0.976 271 T CB 1.100 69.879 68.868 -0.149 0.000 0.970 271 T HN 0.047 8.250 8.240 -0.063 0.000 0.438 272 L N 6.299 127.384 121.223 -0.230 0.000 2.309 272 L HA 0.630 nan 4.340 nan 0.000 0.261 272 L C -1.968 174.881 176.870 -0.035 0.000 1.021 272 L CA -1.183 53.599 54.840 -0.096 0.000 0.823 272 L CB 4.331 46.350 42.059 -0.066 0.000 1.366 272 L HN 0.982 8.878 8.230 -0.378 0.107 0.423 273 R N -2.561 117.995 120.500 0.094 0.000 2.739 273 R HA 0.347 nan 4.340 nan 0.000 0.271 273 R C -1.899 174.583 176.300 0.303 0.000 1.010 273 R CA -1.563 54.682 56.100 0.241 0.000 0.897 273 R CB 2.778 33.192 30.300 0.190 0.000 1.236 273 R HN 0.123 8.441 8.270 0.081 0.000 0.466 274 W N 1.372 122.796 121.300 0.206 0.000 2.397 274 W HA -0.154 nan 4.660 nan 0.000 0.327 274 W C -0.972 175.589 176.519 0.069 0.000 1.421 274 W CA 0.352 57.783 57.345 0.143 0.000 1.288 274 W CB 0.293 29.826 29.460 0.122 0.000 1.312 274 W HN 0.388 8.925 8.180 0.594 0.000 0.559 275 E N 8.543 128.556 120.200 -0.311 0.000 2.103 275 E HA 0.153 nan 4.350 nan 0.000 0.254 275 E C -1.797 174.367 176.600 -0.727 0.000 0.940 275 E CA -2.750 53.385 56.400 -0.441 0.000 0.771 275 E CB -0.196 29.402 29.700 -0.170 0.000 1.153 275 E HN -0.135 8.195 8.360 -0.049 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.470 63.100 -1.050 0.000 0.800 276 P CB 0.000 31.120 31.700 -0.967 0.000 0.726