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 3ccv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 1.352 121.151 119.800 -0.002 0.000 2.821 2 Q HA -0.129 4.211 4.340 0.000 0.000 0.138 2 Q C -2.131 173.868 176.000 -0.002 0.000 1.496 2 Q CA -0.025 55.776 55.803 -0.003 0.000 0.514 2 Q CB -0.189 28.545 28.738 -0.006 0.000 0.674 2 Q HN 0.171 nan 8.270 nan 0.000 0.317 3 P HA 0.021 nan 4.420 nan 0.000 0.266 3 P C -0.618 176.682 177.300 0.001 0.000 1.193 3 P CA -0.005 63.096 63.100 0.001 0.000 0.770 3 P CB 0.768 32.470 31.700 0.003 0.000 0.836 4 S N 2.042 117.743 115.700 0.002 0.000 2.614 4 S HA 0.511 4.981 4.470 0.000 0.000 0.265 4 S C 0.129 174.731 174.600 0.004 0.000 1.303 4 S CA -0.396 57.805 58.200 0.002 0.000 1.000 4 S CB 0.478 63.680 63.200 0.003 0.000 0.935 4 S HN 0.527 nan 8.310 nan 0.000 0.551 5 R N 1.014 121.517 120.500 0.005 0.000 2.736 5 R HA 0.281 4.621 4.340 0.000 0.000 0.250 5 R C -3.398 172.909 176.300 0.011 0.000 1.098 5 R CA -1.130 54.976 56.100 0.009 0.000 0.978 5 R CB 0.405 30.710 30.300 0.008 0.000 1.263 5 R HN 0.470 nan 8.270 nan 0.000 0.460 6 P HA 0.213 nan 4.420 nan 0.000 0.271 6 P C -0.942 176.374 177.300 0.026 0.000 1.218 6 P CA -0.456 62.657 63.100 0.022 0.000 0.780 6 P CB 0.476 32.193 31.700 0.029 0.000 0.901 7 R N 1.255 121.770 120.500 0.026 0.000 2.694 7 R HA 0.233 4.573 4.340 0.000 0.000 0.268 7 R C -0.155 176.179 176.300 0.057 0.000 1.061 7 R CA -0.248 55.866 56.100 0.024 0.000 1.133 7 R CB -0.230 30.073 30.300 0.004 0.000 1.020 7 R HN 0.141 nan 8.270 nan 0.000 0.475 8 K N 2.174 122.611 120.400 0.062 0.000 2.382 8 K HA 0.272 4.592 4.320 0.000 0.000 0.286 8 K C 0.604 177.357 176.600 0.254 0.000 1.062 8 K CA 1.018 57.383 56.287 0.130 0.000 1.000 8 K CB -0.186 32.391 32.500 0.128 0.000 0.954 8 K HN 0.922 nan 8.250 nan 0.000 0.470 9 G N 1.671 110.617 108.800 0.243 0.000 2.814 9 G HA2 -0.237 3.724 3.960 0.000 0.000 0.677 9 G HA3 -0.237 3.724 3.960 0.000 0.000 0.677 9 G C -0.463 174.622 174.900 0.308 0.000 1.429 9 G CA -0.274 45.013 45.100 0.311 0.000 0.868 9 G HN 0.595 nan 8.290 nan 0.000 0.553 10 S N -0.955 114.924 115.700 0.299 0.000 2.578 10 S HA 0.599 5.069 4.470 0.000 0.000 0.283 10 S C 1.128 175.962 174.600 0.390 0.000 1.195 10 S CA -0.762 57.627 58.200 0.315 0.000 1.050 10 S CB 1.105 64.533 63.200 0.379 0.000 1.012 10 S HN 0.888 nan 8.310 nan 0.000 0.511 11 L N 4.524 125.900 121.223 0.255 0.000 2.592 11 L HA 0.322 4.662 4.340 0.000 0.000 0.227 11 L C 2.175 179.121 176.870 0.126 0.000 1.127 11 L CA 0.890 55.850 54.840 0.199 0.000 0.884 11 L CB -1.052 41.064 42.059 0.095 0.000 1.065 11 L HN 0.928 nan 8.230 nan 0.000 0.457 12 G N -1.810 107.043 108.800 0.089 0.000 2.712 12 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 12 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 12 G C 0.702 175.389 174.900 -0.355 0.000 1.142 12 G CA 0.007 45.003 45.100 -0.175 0.000 0.789 12 G HN 0.290 nan 8.290 nan 0.000 0.535 13 F N 1.349 121.295 119.950 -0.007 0.000 2.923 13 F HA 0.491 5.018 4.527 0.000 0.000 0.314 13 F C 1.145 176.888 175.800 -0.094 0.000 1.196 13 F CA -0.950 57.011 58.000 -0.064 0.000 1.320 13 F CB 0.809 39.752 39.000 -0.096 0.000 0.953 13 F HN 0.079 nan 8.300 nan 0.000 0.505 14 G N 0.326 109.171 108.800 0.075 0.000 2.568 14 G HA2 0.651 4.611 3.960 0.000 0.000 0.313 14 G HA3 0.651 4.611 3.960 0.000 0.000 0.313 14 G C -2.398 172.512 174.900 0.017 0.000 1.227 14 G CA -1.343 43.790 45.100 0.055 0.000 0.979 14 G HN -0.045 nan 8.290 nan 0.000 0.486 15 P HA 0.346 nan 4.420 nan 0.000 0.274 15 P C -0.639 176.650 177.300 -0.019 0.000 1.231 15 P CA -0.561 62.565 63.100 0.044 0.000 0.790 15 P CB 1.286 33.016 31.700 0.050 0.000 0.951 16 R N 1.519 122.011 120.500 -0.014 0.000 3.710 16 R HA 0.122 4.462 4.340 0.000 0.000 0.201 16 R C 0.685 176.989 176.300 0.008 0.000 1.641 16 R CA 0.067 56.047 56.100 -0.200 0.000 1.390 16 R CB -0.583 29.632 30.300 -0.141 0.000 1.341 16 R HN 0.486 nan 8.270 nan 0.000 0.728 17 K N -0.513 119.912 120.400 0.042 0.000 2.313 17 K HA 0.500 4.820 4.320 0.000 0.000 0.235 17 K C -0.552 176.222 176.600 0.290 0.000 1.035 17 K CA -1.065 55.320 56.287 0.164 0.000 0.868 17 K CB 1.414 33.975 32.500 0.101 0.000 1.232 17 K HN -0.012 nan 8.250 nan 0.000 0.459 18 R N 0.943 121.579 120.500 0.227 0.000 2.489 18 R HA 0.043 4.383 4.340 0.000 0.000 0.287 18 R C 0.058 176.518 176.300 0.265 0.000 1.053 18 R CA -0.091 56.178 56.100 0.281 0.000 1.036 18 R CB 0.885 31.286 30.300 0.169 0.000 0.966 18 R HN 0.611 nan 8.270 nan 0.000 0.432 19 S N 1.418 117.291 115.700 0.287 0.000 2.568 19 S HA -0.032 4.438 4.470 0.000 0.000 0.282 19 S C 1.147 175.830 174.600 0.139 0.000 1.338 19 S CA -0.284 57.987 58.200 0.118 0.000 1.045 19 S CB 0.931 64.080 63.200 -0.085 0.000 0.873 19 S HN 0.609 nan 8.310 nan 0.000 0.516 20 T N 3.641 118.240 114.554 0.076 0.000 2.698 20 T HA 0.029 4.379 4.350 0.000 0.000 0.260 20 T C 0.586 175.325 174.700 0.066 0.000 1.044 20 T CA 0.935 63.079 62.100 0.073 0.000 1.149 20 T CB -0.162 68.735 68.868 0.048 0.000 0.864 20 T HN 0.588 nan 8.240 nan 0.000 0.419 21 S N 1.143 116.856 115.700 0.022 0.000 2.508 21 S HA 0.253 4.723 4.470 0.000 0.000 0.284 21 S C 0.899 175.475 174.600 -0.041 0.000 1.192 21 S CA -0.588 57.617 58.200 0.008 0.000 1.070 21 S CB 2.053 65.249 63.200 -0.007 0.000 1.004 21 S HN 0.426 nan 8.310 nan 0.000 0.493 22 E N 2.158 122.348 120.200 -0.016 0.000 2.285 22 E HA -0.042 4.308 4.350 0.000 0.000 0.194 22 E C -0.210 176.327 176.600 -0.106 0.000 0.997 22 E CA 0.543 56.891 56.400 -0.087 0.000 0.845 22 E CB 0.280 30.002 29.700 0.037 0.000 0.782 22 E HN 0.509 nan 8.360 nan 0.000 0.491 23 T N 3.653 118.170 114.554 -0.062 0.000 2.729 23 T HA 0.225 4.575 4.350 0.000 0.000 0.296 23 T C -2.489 172.136 174.700 -0.124 0.000 0.928 23 T CA -1.452 60.602 62.100 -0.076 0.000 1.045 23 T CB 1.365 70.220 68.868 -0.022 0.000 0.902 23 T HN 0.061 nan 8.240 nan 0.000 0.500 24 P HA 0.159 nan 4.420 nan 0.000 0.268 24 P C -0.414 176.706 177.300 -0.300 0.000 1.208 24 P CA -0.335 62.592 63.100 -0.288 0.000 0.777 24 P CB 0.517 31.972 31.700 -0.409 0.000 0.875 25 R N 2.527 122.843 120.500 -0.308 0.000 2.468 25 R HA 0.352 4.692 4.340 0.000 0.000 0.302 25 R C -0.548 175.579 176.300 -0.287 0.000 1.041 25 R CA -0.621 55.349 56.100 -0.218 0.000 0.899 25 R CB 0.067 30.324 30.300 -0.072 0.000 1.167 25 R HN 0.421 nan 8.270 nan 0.000 0.483 26 F N 1.898 121.707 119.950 -0.234 0.000 2.563 26 F HA -0.017 4.510 4.527 0.000 0.000 0.363 26 F C 1.855 177.406 175.800 -0.415 0.000 1.123 26 F CA 0.335 58.075 58.000 -0.434 0.000 1.307 26 F CB 0.603 39.068 39.000 -0.892 0.000 1.115 26 F HN 0.555 nan 8.300 nan 0.000 0.592 27 N N -0.458 118.151 118.700 -0.152 0.000 2.203 27 N HA 0.162 4.902 4.740 0.000 0.000 0.207 27 N C -0.443 174.955 175.510 -0.187 0.000 1.130 27 N CA -0.217 52.751 53.050 -0.137 0.000 0.861 27 N CB 0.733 39.171 38.487 -0.081 0.000 1.005 27 N HN 0.360 nan 8.380 nan 0.000 0.507 28 S N -0.548 114.941 115.700 -0.351 0.000 2.533 28 S HA 0.502 4.972 4.470 0.000 0.000 0.271 28 S C -2.128 172.153 174.600 -0.532 0.000 1.143 28 S CA -0.809 57.211 58.200 -0.300 0.000 0.891 28 S CB 0.640 63.755 63.200 -0.142 0.000 1.105 28 S HN 0.360 nan 8.310 nan 0.000 0.468 29 W N 2.401 123.675 121.300 -0.045 0.000 2.799 29 W HA 0.566 5.226 4.660 0.000 0.000 0.349 29 W C -2.367 174.110 176.519 -0.071 0.000 1.100 29 W CA -1.921 55.372 57.345 -0.087 0.000 1.174 29 W CB 0.619 30.031 29.460 -0.081 0.000 1.427 29 W HN 0.493 nan 8.180 nan 0.000 0.547 30 P HA 0.065 nan 4.420 nan 0.000 0.271 30 P C -0.330 177.016 177.300 0.076 0.000 1.244 30 P CA -0.229 62.933 63.100 0.104 0.000 0.793 30 P CB 0.470 32.220 31.700 0.083 0.000 0.984 31 S N -0.357 115.366 115.700 0.040 0.000 2.586 31 S HA 0.238 4.708 4.470 0.000 0.000 0.274 31 S C -0.290 174.310 174.600 -0.000 0.000 1.281 31 S CA -0.818 57.394 58.200 0.020 0.000 1.035 31 S CB 0.322 63.530 63.200 0.013 0.000 0.962 31 S HN 0.255 nan 8.310 nan 0.000 0.512 32 D N 2.445 122.838 120.400 -0.012 0.000 2.358 32 D HA 0.304 4.944 4.640 0.000 0.000 0.258 32 D C -0.137 176.147 176.300 -0.028 0.000 1.223 32 D CA 0.123 54.105 54.000 -0.029 0.000 0.886 32 D CB 1.076 41.855 40.800 -0.035 0.000 1.120 32 D HN 0.560 nan 8.370 nan 0.000 0.482 33 D N 0.848 121.226 120.400 -0.035 0.000 2.979 33 D HA 0.147 4.787 4.640 0.000 0.000 0.184 33 D C 1.266 177.539 176.300 -0.045 0.000 1.417 33 D CA -0.051 53.930 54.000 -0.033 0.000 1.527 33 D CB -0.516 40.269 40.800 -0.025 0.000 1.199 33 D HN 0.375 nan 8.370 nan 0.000 0.198 34 G N 0.619 109.387 108.800 -0.053 0.000 2.441 34 G HA2 0.130 4.090 3.960 0.000 0.000 0.258 34 G HA3 0.130 4.090 3.960 0.000 0.000 0.258 34 G C -0.079 174.767 174.900 -0.090 0.000 1.487 34 G CA -0.196 44.865 45.100 -0.065 0.000 1.058 34 G HN 0.176 nan 8.290 nan 0.000 0.552 35 Q N 0.516 120.249 119.800 -0.112 0.000 2.386 35 Q HA 0.117 4.457 4.340 0.000 0.000 0.282 35 Q C -2.124 173.748 176.000 -0.214 0.000 1.050 35 Q CA -0.910 54.796 55.803 -0.163 0.000 0.918 35 Q CB 0.048 28.679 28.738 -0.178 0.000 1.266 35 Q HN 0.196 nan 8.270 nan 0.000 0.423 36 P HA 0.095 nan 4.420 nan 0.000 0.268 36 P C -0.593 176.479 177.300 -0.379 0.000 1.208 36 P CA 0.256 63.175 63.100 -0.303 0.000 0.777 36 P CB 0.588 32.085 31.700 -0.338 0.000 0.875 37 G N -0.004 108.749 108.800 -0.077 0.000 2.556 37 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 37 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 37 G C -1.418 173.470 174.900 -0.020 0.000 1.516 37 G CA -0.601 44.522 45.100 0.038 0.000 0.824 37 G HN 0.324 nan 8.290 nan 0.000 0.535 38 V N 1.016 120.906 119.914 -0.039 0.000 2.585 38 V HA 0.106 4.226 4.120 0.000 0.000 0.296 38 V C 0.991 177.018 176.094 -0.111 0.000 1.035 38 V CA 0.496 62.733 62.300 -0.105 0.000 1.084 38 V CB 1.263 33.031 31.823 -0.092 0.000 0.953 38 V HN 0.757 nan 8.190 nan 0.000 0.483 39 Q N 3.317 123.027 119.800 -0.149 0.000 2.297 39 Q HA 0.453 4.793 4.340 0.000 0.000 0.265 39 Q C 0.618 176.698 176.000 0.133 0.000 0.904 39 Q CA 0.127 55.889 55.803 -0.068 0.000 0.969 39 Q CB 0.654 29.341 28.738 -0.085 0.000 1.115 39 Q HN 0.999 nan 8.270 nan 0.000 0.433 40 G N -0.042 108.873 108.800 0.191 0.000 2.328 40 G HA2 0.396 4.356 3.960 0.000 0.000 0.295 40 G HA3 0.396 4.356 3.960 0.000 0.000 0.295 40 G C -2.107 173.155 174.900 0.605 0.000 1.413 40 G CA -0.669 44.711 45.100 0.466 0.000 0.817 40 G HN 0.109 nan 8.290 nan 0.000 0.546 41 F N -0.520 119.741 119.950 0.517 0.000 3.052 41 F HA 0.850 5.377 4.527 0.000 0.000 0.323 41 F C -0.894 175.179 175.800 0.454 0.000 1.178 41 F CA 0.243 58.482 58.000 0.399 0.000 0.892 41 F CB 1.420 40.626 39.000 0.344 0.000 1.416 41 F HN 1.556 nan 8.300 nan 0.000 0.488 42 A N 0.546 123.351 122.820 -0.024 0.000 2.608 42 A HA 0.804 5.124 4.320 0.000 0.000 0.292 42 A C -1.265 176.325 177.584 0.010 0.000 1.066 42 A CA -0.023 52.094 52.037 0.133 0.000 0.676 42 A CB 1.192 20.140 19.000 -0.086 0.000 1.277 42 A HN 1.626 nan 8.150 nan 0.000 0.413 43 G N -0.977 107.870 108.800 0.078 0.000 3.058 43 G HA2 0.648 4.608 3.960 0.000 0.000 0.282 43 G HA3 0.648 4.608 3.960 0.000 0.000 0.282 43 G C -1.893 172.797 174.900 -0.350 0.000 1.248 43 G CA -0.501 44.594 45.100 -0.008 0.000 0.822 43 G HN 0.700 nan 8.290 nan 0.000 0.579 44 Y N 0.078 120.445 120.300 0.111 0.000 2.386 44 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 44 Y C 0.347 176.238 175.900 -0.015 0.000 1.002 44 Y CA -0.793 57.347 58.100 0.067 0.000 1.068 44 Y CB 2.441 40.977 38.460 0.126 0.000 1.203 44 Y HN 0.448 nan 8.280 nan 0.000 0.443 45 K N 1.887 122.315 120.400 0.046 0.000 2.451 45 K HA 0.369 4.689 4.320 0.000 0.000 0.280 45 K C 0.272 176.579 176.600 -0.489 0.000 1.020 45 K CA 0.646 56.839 56.287 -0.158 0.000 1.008 45 K CB 0.716 33.136 32.500 -0.133 0.000 0.917 45 K HN 0.910 nan 8.250 nan 0.000 0.478 46 A N 3.595 125.937 122.820 -0.797 0.000 1.970 46 A HA 0.432 4.752 4.320 0.000 0.000 0.204 46 A C 0.791 177.612 177.584 -1.271 0.000 1.325 46 A CA 1.033 52.068 52.037 -1.670 0.000 0.767 46 A CB 0.134 18.319 19.000 -1.358 0.000 0.949 46 A HN 0.889 nan 8.150 nan 0.000 0.481 47 G N -1.747 106.492 108.800 -0.935 0.000 2.399 47 G HA2 0.444 4.404 3.960 0.000 0.000 0.256 47 G HA3 0.444 4.404 3.960 0.000 0.000 0.256 47 G C -1.304 173.438 174.900 -0.263 0.000 1.236 47 G CA -0.352 44.436 45.100 -0.521 0.000 0.914 47 G HN 0.241 nan 8.290 nan 0.000 0.482 48 M N 0.343 119.972 119.600 0.048 0.000 2.550 48 M HA 0.697 5.177 4.480 0.000 0.000 0.292 48 M C -0.684 175.736 176.300 0.201 0.000 1.221 48 M CA -0.652 54.706 55.300 0.096 0.000 0.873 48 M CB 2.956 35.589 32.600 0.055 0.000 1.727 48 M HN 0.950 nan 8.290 nan 0.000 0.459 49 T N -2.367 112.263 114.554 0.126 0.000 2.786 49 T HA 0.507 4.857 4.350 0.000 0.000 0.316 49 T C -1.124 173.620 174.700 0.074 0.000 1.503 49 T CA -1.129 61.016 62.100 0.075 0.000 1.019 49 T CB 1.296 70.142 68.868 -0.037 0.000 1.415 49 T HN 0.783 nan 8.240 nan 0.000 0.496 50 H N -0.763 118.311 119.070 0.007 0.000 2.517 50 H HA 0.905 5.461 4.556 0.000 0.000 0.346 50 H C -1.227 174.091 175.328 -0.017 0.000 1.222 50 H CA -1.206 54.849 56.048 0.012 0.000 1.314 50 H CB 1.368 31.151 29.762 0.035 0.000 1.609 50 H HN 0.525 nan 8.280 nan 0.000 0.571 51 V N 1.086 121.058 119.914 0.098 0.000 2.971 51 V HA 0.246 4.366 4.120 0.000 0.000 0.309 51 V C -0.813 175.357 176.094 0.126 0.000 1.130 51 V CA -0.852 61.457 62.300 0.015 0.000 0.964 51 V CB 2.547 34.368 31.823 -0.003 0.000 1.029 51 V HN 0.670 nan 8.190 nan 0.000 0.427 52 V N 6.058 126.061 119.914 0.149 0.000 2.439 52 V HA 0.586 4.706 4.120 0.000 0.000 0.282 52 V C -0.458 175.701 176.094 0.109 0.000 1.039 52 V CA -0.456 61.944 62.300 0.166 0.000 0.913 52 V CB 1.362 33.317 31.823 0.220 0.000 0.983 52 V HN 0.575 nan 8.190 nan 0.000 0.460 53 L N 4.452 125.726 121.223 0.085 0.000 2.371 53 L HA 0.629 4.969 4.340 0.000 0.000 0.262 53 L C -0.369 176.532 176.870 0.052 0.000 1.006 53 L CA -0.386 54.491 54.840 0.062 0.000 0.818 53 L CB 2.450 44.541 42.059 0.054 0.000 1.354 53 L HN 0.398 nan 8.230 nan 0.000 0.415 54 V N 3.050 122.989 119.914 0.042 0.000 2.406 54 V HA 0.276 4.396 4.120 0.000 0.000 0.272 54 V C 0.426 176.539 176.094 0.031 0.000 1.043 54 V CA -0.869 61.451 62.300 0.034 0.000 0.915 54 V CB 1.047 32.887 31.823 0.029 0.000 0.988 54 V HN 0.741 nan 8.190 nan 0.000 0.466 55 N N 3.837 122.556 118.700 0.031 0.000 2.365 55 N HA -0.064 4.676 4.740 0.000 0.000 0.265 55 N C 0.373 175.899 175.510 0.027 0.000 1.288 55 N CA 0.397 53.465 53.050 0.031 0.000 0.869 55 N CB 1.010 39.514 38.487 0.030 0.000 1.071 55 N HN 0.669 nan 8.380 nan 0.000 0.480 56 D N 1.808 122.225 120.400 0.029 0.000 2.277 56 D HA -0.039 4.601 4.640 0.000 0.000 0.209 56 D C 0.075 176.393 176.300 0.030 0.000 0.970 56 D CA 0.444 54.459 54.000 0.025 0.000 0.874 56 D CB 0.122 40.934 40.800 0.020 0.000 0.982 56 D HN 0.648 nan 8.370 nan 0.000 0.504 57 E N 2.160 122.382 120.200 0.038 0.000 2.614 57 E HA -0.051 4.299 4.350 0.000 0.000 0.245 57 E C -1.478 175.140 176.600 0.030 0.000 1.039 57 E CA -0.915 55.509 56.400 0.040 0.000 0.948 57 E CB 0.898 30.625 29.700 0.045 0.000 0.937 57 E HN 0.096 nan 8.360 nan 0.000 0.498 58 P HA -0.121 nan 4.420 nan 0.000 0.230 58 P C 0.091 177.403 177.300 0.020 0.000 1.158 58 P CA 0.893 64.006 63.100 0.022 0.000 0.769 58 P CB 0.417 32.130 31.700 0.021 0.000 0.807 59 N N -0.670 118.043 118.700 0.023 0.000 2.299 59 N HA 0.007 4.747 4.740 0.000 0.000 0.187 59 N C 0.649 176.171 175.510 0.019 0.000 1.099 59 N CA 0.249 53.311 53.050 0.020 0.000 0.867 59 N CB 0.205 38.704 38.487 0.020 0.000 0.974 59 N HN 0.083 nan 8.380 nan 0.000 0.477 60 S N 1.537 117.250 115.700 0.022 0.000 2.545 60 S HA 0.268 4.738 4.470 0.000 0.000 0.275 60 S C -1.651 172.959 174.600 0.018 0.000 1.299 60 S CA -1.303 56.910 58.200 0.021 0.000 1.048 60 S CB 1.469 64.684 63.200 0.025 0.000 0.938 60 S HN -0.094 nan 8.310 nan 0.000 0.496 61 P HA 0.070 nan 4.420 nan 0.000 0.226 61 P C 0.517 177.826 177.300 0.014 0.000 1.153 61 P CA 0.773 63.881 63.100 0.014 0.000 0.777 61 P CB 0.133 31.840 31.700 0.012 0.000 0.794 62 R N -0.207 120.303 120.500 0.017 0.000 2.388 62 R HA 0.097 4.437 4.340 0.000 0.000 0.247 62 R C 0.522 176.834 176.300 0.020 0.000 0.931 62 R CA -0.174 55.937 56.100 0.018 0.000 1.082 62 R CB -0.173 30.139 30.300 0.020 0.000 1.135 62 R HN 0.328 nan 8.270 nan 0.000 0.525 63 E N 0.723 120.935 120.200 0.019 0.000 2.585 63 E HA -0.074 4.276 4.350 0.000 0.000 0.252 63 E C 0.686 177.296 176.600 0.018 0.000 0.981 63 E CA 0.948 57.360 56.400 0.019 0.000 0.943 63 E CB 0.201 29.912 29.700 0.018 0.000 0.923 63 E HN 0.458 nan 8.360 nan 0.000 0.486 64 G N 3.704 112.516 108.800 0.019 0.000 2.194 64 G HA2 -0.286 3.674 3.960 0.000 0.000 0.236 64 G HA3 -0.286 3.674 3.960 0.000 0.000 0.236 64 G C 0.269 175.181 174.900 0.020 0.000 0.987 64 G CA 0.276 45.387 45.100 0.018 0.000 0.635 64 G HN 0.516 nan 8.290 nan 0.000 0.520 65 M N 0.972 120.585 119.600 0.021 0.000 2.368 65 M HA 0.435 4.915 4.480 0.000 0.000 0.311 65 M C 0.428 176.744 176.300 0.028 0.000 1.168 65 M CA -0.646 54.667 55.300 0.022 0.000 1.044 65 M CB 0.588 33.200 32.600 0.020 0.000 1.506 65 M HN 0.039 nan 8.290 nan 0.000 0.475 66 E N 1.876 122.093 120.200 0.029 0.000 2.392 66 E HA 0.100 4.450 4.350 0.000 0.000 0.264 66 E C -0.981 175.644 176.600 0.042 0.000 1.024 66 E CA 0.351 56.774 56.400 0.039 0.000 0.903 66 E CB 0.757 30.479 29.700 0.036 0.000 0.963 66 E HN 0.458 nan 8.360 nan 0.000 0.432 67 E N 0.973 121.206 120.200 0.054 0.000 2.307 67 E HA 0.171 4.521 4.350 0.000 0.000 0.280 67 E C -1.485 175.159 176.600 0.073 0.000 0.900 67 E CA -0.322 56.111 56.400 0.054 0.000 0.790 67 E CB 1.395 31.123 29.700 0.047 0.000 1.261 67 E HN 0.212 nan 8.360 nan 0.000 0.405 68 T N 2.666 117.264 114.554 0.073 0.000 2.761 68 T HA 0.340 4.690 4.350 0.000 0.000 0.296 68 T C -0.494 174.256 174.700 0.084 0.000 0.934 68 T CA -0.286 61.874 62.100 0.100 0.000 1.091 68 T CB 0.715 69.629 68.868 0.077 0.000 0.896 68 T HN 0.137 nan 8.240 nan 0.000 0.515 69 V N 7.070 127.048 119.914 0.107 0.000 2.588 69 V HA 0.385 4.505 4.120 0.000 0.000 0.304 69 V C -2.362 173.796 176.094 0.107 0.000 1.042 69 V CA -2.361 59.992 62.300 0.088 0.000 0.877 69 V CB 2.017 33.883 31.823 0.072 0.000 0.996 69 V HN 0.647 nan 8.190 nan 0.000 0.425 70 P HA 0.364 nan 4.420 nan 0.000 0.275 70 P C -1.084 176.257 177.300 0.068 0.000 1.227 70 P CA -0.068 63.085 63.100 0.089 0.000 0.781 70 P CB 0.947 32.682 31.700 0.059 0.000 0.906 71 V N 2.941 122.892 119.914 0.062 0.000 2.808 71 V HA 0.312 4.432 4.120 0.000 0.000 0.308 71 V C -0.231 175.876 176.094 0.021 0.000 1.099 71 V CA -0.417 61.907 62.300 0.040 0.000 0.920 71 V CB 2.574 34.418 31.823 0.034 0.000 1.014 71 V HN 0.410 nan 8.190 nan 0.000 0.425 72 T N 3.914 118.470 114.554 0.005 0.000 2.744 72 T HA 0.442 4.792 4.350 0.000 0.000 0.291 72 T C -0.166 174.499 174.700 -0.058 0.000 0.957 72 T CA -0.222 61.854 62.100 -0.040 0.000 1.002 72 T CB 1.253 70.094 68.868 -0.044 0.000 0.919 72 T HN 0.366 nan 8.240 nan 0.000 0.468 73 V N 5.966 125.787 119.914 -0.155 0.000 2.432 73 V HA 0.377 4.497 4.120 0.000 0.000 0.271 73 V C 0.139 176.107 176.094 -0.210 0.000 1.046 73 V CA -0.326 61.860 62.300 -0.190 0.000 0.945 73 V CB 0.368 31.989 31.823 -0.337 0.000 0.992 73 V HN 0.759 nan 8.190 nan 0.000 0.471 74 I N 4.317 124.870 120.570 -0.029 0.000 2.447 74 I HA 0.360 4.530 4.170 0.000 0.000 0.287 74 I C 0.159 176.356 176.117 0.134 0.000 1.023 74 I CA -0.508 60.816 61.300 0.039 0.000 1.083 74 I CB 2.017 40.126 38.000 0.181 0.000 1.245 74 I HN 0.570 nan 8.210 nan 0.000 0.434 75 E N 4.862 125.152 120.200 0.150 0.000 2.166 75 E HA 0.137 4.487 4.350 0.000 0.000 0.279 75 E C -0.284 176.465 176.600 0.249 0.000 1.095 75 E CA -0.030 56.509 56.400 0.232 0.000 0.888 75 E CB 0.669 30.535 29.700 0.276 0.000 1.041 75 E HN 0.534 nan 8.360 nan 0.000 0.414 76 T N 1.401 116.084 114.554 0.215 0.000 3.378 76 T HA 0.346 4.696 4.350 0.000 0.000 0.359 76 T C -2.559 172.295 174.700 0.256 0.000 1.815 76 T CA -2.151 60.096 62.100 0.245 0.000 1.509 76 T CB 0.540 69.516 68.868 0.179 0.000 1.049 76 T HN 0.100 nan 8.240 nan 0.000 0.705 77 P HA 0.351 nan 4.420 nan 0.000 0.274 77 P C -2.583 174.849 177.300 0.219 0.000 1.256 77 P CA -1.518 61.683 63.100 0.169 0.000 0.795 77 P CB -0.299 31.483 31.700 0.136 0.000 1.038 78 P HA 0.147 nan 4.420 nan 0.000 0.268 78 P C -0.254 177.025 177.300 -0.034 0.000 1.205 78 P CA 0.689 63.870 63.100 0.134 0.000 0.771 78 P CB 0.300 32.021 31.700 0.035 0.000 0.858 79 M N 2.379 121.849 119.600 -0.216 0.000 2.823 79 M HA 0.485 4.965 4.480 0.000 0.000 0.282 79 M C 0.350 176.452 176.300 -0.330 0.000 1.177 79 M CA -0.690 54.340 55.300 -0.451 0.000 0.871 79 M CB 1.134 33.282 32.600 -0.753 0.000 1.595 79 M HN 0.049 nan 8.290 nan 0.000 0.524 80 R N 0.656 120.973 120.500 -0.304 0.000 2.468 80 R HA 0.442 4.782 4.340 0.000 0.000 0.302 80 R C -1.307 174.988 176.300 -0.008 0.000 1.041 80 R CA -0.528 55.483 56.100 -0.148 0.000 0.899 80 R CB 1.264 31.335 30.300 -0.382 0.000 1.167 80 R HN 0.795 nan 8.270 nan 0.000 0.483 81 A N 3.437 126.327 122.820 0.116 0.000 2.797 81 A HA 0.199 4.519 4.320 0.000 0.000 0.296 81 A C 1.285 178.817 177.584 -0.088 0.000 1.580 81 A CA -0.323 51.678 52.037 -0.061 0.000 1.277 81 A CB -0.144 18.690 19.000 -0.276 0.000 1.101 81 A HN 0.491 nan 8.150 nan 0.000 0.562 82 V N 1.111 120.991 119.914 -0.057 0.000 2.626 82 V HA 0.064 4.184 4.120 0.000 0.000 0.252 82 V C 1.400 177.278 176.094 -0.360 0.000 1.067 82 V CA 1.969 64.240 62.300 -0.048 0.000 1.081 82 V CB -1.211 30.720 31.823 0.179 0.000 0.686 82 V HN 0.998 nan 8.190 nan 0.000 0.468 83 A N -0.825 121.663 122.820 -0.554 0.000 2.588 83 A HA 0.732 5.052 4.320 0.000 0.000 0.290 83 A C -1.709 175.620 177.584 -0.425 0.000 1.136 83 A CA -0.394 51.194 52.037 -0.748 0.000 0.681 83 A CB 1.803 19.720 19.000 -1.805 0.000 1.282 83 A HN 0.005 nan 8.150 nan 0.000 0.421 84 L N 1.392 122.423 121.223 -0.320 0.000 2.377 84 L HA 0.561 4.901 4.340 0.000 0.000 0.270 84 L C -0.255 176.556 176.870 -0.099 0.000 0.991 84 L CA -0.252 54.488 54.840 -0.167 0.000 0.851 84 L CB 0.939 42.932 42.059 -0.109 0.000 1.218 84 L HN 0.965 nan 8.230 nan 0.000 0.420 85 R N 3.882 124.344 120.500 -0.064 0.000 2.457 85 R HA 0.799 5.139 4.340 0.000 0.000 0.284 85 R C -0.956 175.357 176.300 0.022 0.000 1.024 85 R CA -0.232 55.854 56.100 -0.023 0.000 1.025 85 R CB 1.611 31.905 30.300 -0.010 0.000 1.063 85 R HN 0.765 nan 8.270 nan 0.000 0.493 86 A N 3.550 126.358 122.820 -0.021 0.000 2.371 86 A HA 0.534 4.854 4.320 0.000 0.000 0.311 86 A C -1.769 175.793 177.584 -0.037 0.000 1.068 86 A CA -0.590 51.474 52.037 0.044 0.000 0.744 86 A CB 0.931 19.950 19.000 0.031 0.000 1.239 86 A HN 0.682 nan 8.150 nan 0.000 0.435 87 Y N 0.552 120.855 120.300 0.005 0.000 2.420 87 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 87 Y C 0.603 176.512 175.900 0.014 0.000 1.094 87 Y CA -0.526 57.585 58.100 0.019 0.000 1.126 87 Y CB 1.746 40.218 38.460 0.020 0.000 1.217 87 Y HN 0.788 nan 8.280 nan 0.000 0.462 88 E N 0.504 120.793 120.200 0.149 0.000 2.199 88 E HA 0.373 4.723 4.350 0.000 0.000 0.269 88 E C -1.628 175.031 176.600 0.098 0.000 0.899 88 E CA -1.104 55.353 56.400 0.096 0.000 0.772 88 E CB 1.457 31.194 29.700 0.061 0.000 1.155 88 E HN 0.338 nan 8.360 nan 0.000 0.408 89 D N 3.088 123.527 120.400 0.066 0.000 2.338 89 D HA 0.127 4.767 4.640 0.000 0.000 0.255 89 D C -0.256 176.058 176.300 0.023 0.000 1.237 89 D CA 0.304 54.331 54.000 0.045 0.000 0.883 89 D CB 1.191 42.005 40.800 0.023 0.000 1.087 89 D HN 0.583 nan 8.370 nan 0.000 0.485 90 T N -0.890 113.675 114.554 0.018 0.000 2.930 90 T HA 0.490 4.840 4.350 0.000 0.000 0.290 90 T C -2.215 172.402 174.700 -0.139 0.000 1.052 90 T CA -2.104 59.975 62.100 -0.035 0.000 1.017 90 T CB 2.065 70.955 68.868 0.036 0.000 1.137 90 T HN -0.167 nan 8.240 nan 0.000 0.511 91 P HA 0.077 nan 4.420 nan 0.000 0.234 91 P C -0.451 176.465 177.300 -0.640 0.000 1.162 91 P CA 0.834 63.619 63.100 -0.524 0.000 0.759 91 P CB -0.367 30.916 31.700 -0.695 0.000 0.813 92 Y N -1.514 118.806 120.300 0.034 0.000 2.699 92 Y HA 0.472 5.022 4.550 0.000 0.000 0.282 92 Y C 1.480 177.406 175.900 0.044 0.000 1.058 92 Y CA -0.446 57.675 58.100 0.035 0.000 1.194 92 Y CB 0.226 38.707 38.460 0.035 0.000 1.193 92 Y HN -0.065 nan 8.280 nan 0.000 0.562 93 G N 0.760 109.615 108.800 0.093 0.000 2.681 93 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 93 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 93 G C -0.706 174.261 174.900 0.112 0.000 1.353 93 G CA -0.975 44.180 45.100 0.091 0.000 0.872 93 G HN 0.267 nan 8.290 nan 0.000 0.557 94 Q N 0.129 120.004 119.800 0.126 0.000 2.327 94 Q HA 0.590 4.930 4.340 0.000 0.000 0.254 94 Q C 0.474 176.643 176.000 0.281 0.000 0.952 94 Q CA 0.163 56.082 55.803 0.193 0.000 0.884 94 Q CB 0.956 29.791 28.738 0.161 0.000 1.224 94 Q HN 0.504 nan 8.270 nan 0.000 0.422 95 R N 2.269 122.938 120.500 0.280 0.000 2.673 95 R HA 0.403 4.743 4.340 0.000 0.000 0.281 95 R C -2.701 173.587 176.300 -0.020 0.000 0.991 95 R CA -2.236 53.967 56.100 0.172 0.000 0.896 95 R CB 1.767 32.136 30.300 0.115 0.000 1.201 95 R HN 0.384 nan 8.270 nan 0.000 0.457 96 P HA 0.005 nan 4.420 nan 0.000 0.267 96 P C -0.032 177.144 177.300 -0.207 0.000 1.205 96 P CA 0.207 62.998 63.100 -0.514 0.000 0.765 96 P CB 0.759 32.226 31.700 -0.388 0.000 0.828 97 L N 2.497 123.614 121.223 -0.177 0.000 2.194 97 L HA 0.166 4.506 4.340 0.000 0.000 0.197 97 L C 0.701 177.555 176.870 -0.026 0.000 1.106 97 L CA 1.382 56.189 54.840 -0.056 0.000 0.785 97 L CB 0.122 42.169 42.059 -0.019 0.000 0.960 97 L HN 0.491 nan 8.230 nan 0.000 0.465 98 T N -3.268 111.275 114.554 -0.018 0.000 2.693 98 T HA 0.430 4.780 4.350 0.000 0.000 0.304 98 T C -1.305 173.436 174.700 0.068 0.000 1.471 98 T CA -0.952 61.176 62.100 0.046 0.000 0.993 98 T CB 2.214 71.128 68.868 0.078 0.000 1.554 98 T HN 0.072 nan 8.240 nan 0.000 0.496 99 E N -0.230 120.071 120.200 0.169 0.000 2.317 99 E HA 0.638 4.988 4.350 0.000 0.000 0.270 99 E C -1.460 175.331 176.600 0.319 0.000 0.885 99 E CA -1.156 55.358 56.400 0.189 0.000 0.760 99 E CB 2.867 32.744 29.700 0.296 0.000 1.227 99 E HN 0.444 nan 8.360 nan 0.000 0.434 100 V N 2.346 122.365 119.914 0.174 0.000 2.334 100 V HA 0.305 4.425 4.120 0.000 0.000 0.281 100 V C -0.829 175.343 176.094 0.130 0.000 1.016 100 V CA -0.705 61.766 62.300 0.285 0.000 0.832 100 V CB -0.083 31.814 31.823 0.124 0.000 0.999 100 V HN 0.620 nan 8.190 nan 0.000 0.439 101 W N 2.825 124.229 121.300 0.174 0.000 2.342 101 W HA 0.720 5.380 4.660 0.000 0.000 0.530 101 W C 1.049 177.658 176.519 0.150 0.000 1.880 101 W CA 0.130 57.526 57.345 0.086 0.000 2.052 101 W CB 0.605 30.000 29.460 -0.108 0.000 2.206 101 W HN 0.609 nan 8.180 nan 0.000 0.741 102 T N -3.838 110.955 114.554 0.399 0.000 2.565 102 T HA 0.382 4.732 4.350 0.000 0.000 0.266 102 T C -0.267 174.327 174.700 -0.177 0.000 0.905 102 T CA -0.462 61.667 62.100 0.048 0.000 1.122 102 T CB 1.583 70.377 68.868 -0.124 0.000 1.437 102 T HN 0.305 nan 8.240 nan 0.000 0.506 103 D N -0.153 120.003 120.400 -0.407 0.000 2.932 103 D HA 0.134 4.774 4.640 0.000 0.000 0.294 103 D C -0.010 175.897 176.300 -0.654 0.000 1.119 103 D CA 0.136 53.897 54.000 -0.397 0.000 0.980 103 D CB 0.223 40.947 40.800 -0.128 0.000 1.361 103 D HN 0.621 nan 8.370 nan 0.000 0.466 104 E N 0.906 120.830 120.200 -0.459 0.000 2.081 104 E HA 0.189 4.539 4.350 0.000 0.000 0.270 104 E C -0.734 175.680 176.600 -0.311 0.000 1.180 104 E CA 0.217 56.457 56.400 -0.267 0.000 0.926 104 E CB 0.119 29.755 29.700 -0.107 0.000 1.035 104 E HN 0.088 nan 8.360 nan 0.000 0.418 105 F N 0.853 120.890 119.950 0.146 0.000 2.492 105 F HA 0.189 4.716 4.527 0.000 0.000 0.327 105 F C 0.836 176.754 175.800 0.197 0.000 1.079 105 F CA -1.109 57.002 58.000 0.185 0.000 0.967 105 F CB 1.212 40.298 39.000 0.143 0.000 1.169 105 F HN 0.418 nan 8.300 nan 0.000 0.472 106 H N 1.490 120.773 119.070 0.355 0.000 2.886 106 H HA -0.013 4.543 4.556 0.000 0.000 0.329 106 H C 1.228 176.651 175.328 0.158 0.000 1.044 106 H CA 0.430 56.620 56.048 0.237 0.000 1.456 106 H CB 1.403 31.343 29.762 0.297 0.000 1.464 106 H HN 0.901 nan 8.280 nan 0.000 0.573 107 S N 3.145 118.679 115.700 -0.275 0.000 2.421 107 S HA -0.245 4.225 4.470 0.000 0.000 0.239 107 S C 0.816 175.269 174.600 -0.244 0.000 1.054 107 S CA 1.844 59.904 58.200 -0.235 0.000 1.035 107 S CB -0.073 62.994 63.200 -0.222 0.000 0.840 107 S HN 0.818 nan 8.310 nan 0.000 0.475 108 E N -0.090 119.866 120.200 -0.408 0.000 2.815 108 E HA 0.343 4.693 4.350 0.000 0.000 0.211 108 E C 0.474 177.037 176.600 -0.061 0.000 1.004 108 E CA -0.222 56.073 56.400 -0.174 0.000 1.173 108 E CB 0.648 30.270 29.700 -0.130 0.000 1.163 108 E HN 0.349 nan 8.360 nan 0.000 0.449 109 L N 1.433 122.619 121.223 -0.061 0.000 2.418 109 L HA -0.015 4.325 4.340 0.000 0.000 0.218 109 L C 1.483 178.291 176.870 -0.103 0.000 1.125 109 L CA 1.295 56.071 54.840 -0.106 0.000 0.835 109 L CB 0.210 42.181 42.059 -0.146 0.000 0.953 109 L HN 0.121 nan 8.230 nan 0.000 0.454 110 D N -1.199 119.146 120.400 -0.092 0.000 2.371 110 D HA -0.172 4.468 4.640 0.000 0.000 0.234 110 D C 1.649 177.910 176.300 -0.064 0.000 1.049 110 D CA 0.432 54.377 54.000 -0.091 0.000 0.907 110 D CB -0.314 40.436 40.800 -0.085 0.000 0.891 110 D HN 0.374 nan 8.370 nan 0.000 0.531 111 R N -0.601 119.870 120.500 -0.049 0.000 2.276 111 R HA 0.113 4.453 4.340 0.000 0.000 0.196 111 R C 0.879 177.165 176.300 -0.022 0.000 0.961 111 R CA 0.816 56.899 56.100 -0.029 0.000 1.024 111 R CB 0.417 30.709 30.300 -0.014 0.000 0.940 111 R HN 0.196 nan 8.270 nan 0.000 0.480 112 T N -0.878 113.657 114.554 -0.032 0.000 3.048 112 T HA 0.277 4.627 4.350 0.000 0.000 0.254 112 T C 0.447 175.128 174.700 -0.032 0.000 0.942 112 T CA -0.018 62.071 62.100 -0.018 0.000 0.931 112 T CB 0.600 69.467 68.868 -0.001 0.000 1.220 112 T HN -0.089 nan 8.240 nan 0.000 0.503 113 L N 1.267 122.453 121.223 -0.062 0.000 2.313 113 L HA 0.583 4.923 4.340 0.000 0.000 0.268 113 L C -0.786 176.005 176.870 -0.133 0.000 1.010 113 L CA -1.045 53.741 54.840 -0.090 0.000 0.814 113 L CB 1.314 43.313 42.059 -0.101 0.000 1.304 113 L HN -0.085 nan 8.230 nan 0.000 0.441 114 D N 1.367 121.670 120.400 -0.163 0.000 2.557 114 D HA 0.205 4.845 4.640 0.000 0.000 0.236 114 D C -0.332 175.800 176.300 -0.281 0.000 1.154 114 D CA -0.153 53.739 54.000 -0.180 0.000 0.985 114 D CB 0.759 41.469 40.800 -0.150 0.000 1.010 114 D HN 0.035 nan 8.370 nan 0.000 0.516 115 V N 2.834 122.554 119.914 -0.324 0.000 2.726 115 V HA -0.067 4.053 4.120 0.000 0.000 0.304 115 V C -1.685 174.134 176.094 -0.459 0.000 1.115 115 V CA -0.723 61.266 62.300 -0.520 0.000 1.264 115 V CB -0.377 31.123 31.823 -0.538 0.000 0.867 115 V HN 0.302 nan 8.190 nan 0.000 0.498 116 P HA 0.140 nan 4.420 nan 0.000 0.267 116 P C 0.471 177.739 177.300 -0.054 0.000 1.209 116 P CA 0.162 63.075 63.100 -0.312 0.000 0.763 116 P CB 0.610 32.096 31.700 -0.357 0.000 0.816 117 E N 0.857 121.040 120.200 -0.029 0.000 2.290 117 E HA 0.043 4.393 4.350 0.000 0.000 0.199 117 E C -0.283 176.358 176.600 0.069 0.000 0.912 117 E CA 0.447 56.869 56.400 0.038 0.000 0.924 117 E CB 0.404 30.105 29.700 0.002 0.000 0.901 117 E HN 0.516 nan 8.360 nan 0.000 0.487 118 D N 0.272 120.703 120.400 0.053 0.000 2.473 118 D HA 0.236 4.876 4.640 0.000 0.000 0.253 118 D C -1.294 175.080 176.300 0.125 0.000 1.233 118 D CA -0.219 53.825 54.000 0.073 0.000 0.908 118 D CB 1.477 42.299 40.800 0.037 0.000 1.170 118 D HN 0.040 nan 8.370 nan 0.000 0.558 119 H N 0.493 119.584 119.070 0.034 0.000 2.806 119 H HA 0.296 4.852 4.556 0.000 0.000 0.367 119 H C -1.683 173.682 175.328 0.063 0.000 1.136 119 H CA -0.639 55.436 56.048 0.046 0.000 1.178 119 H CB 1.836 31.648 29.762 0.083 0.000 1.718 119 H HN 0.040 nan 8.280 nan 0.000 0.540 120 D N 5.067 125.153 120.400 -0.523 0.000 2.485 120 D HA 0.260 4.900 4.640 0.000 0.000 0.229 120 D C -1.950 174.032 176.300 -0.529 0.000 1.101 120 D CA -2.461 51.320 54.000 -0.365 0.000 0.906 120 D CB 1.528 42.218 40.800 -0.184 0.000 1.019 120 D HN 0.381 nan 8.370 nan 0.000 0.516 121 P HA -0.057 nan 4.420 nan 0.000 0.217 121 P C 0.732 178.006 177.300 -0.043 0.000 1.150 121 P CA 0.767 63.804 63.100 -0.104 0.000 0.832 121 P CB 0.445 32.176 31.700 0.051 0.000 0.787 122 D N -0.539 119.830 120.400 -0.052 0.000 2.183 122 D HA -0.072 4.568 4.640 0.000 0.000 0.203 122 D C 1.936 178.221 176.300 -0.024 0.000 0.969 122 D CA 1.262 55.247 54.000 -0.025 0.000 0.842 122 D CB -0.374 40.413 40.800 -0.021 0.000 0.957 122 D HN 0.103 nan 8.370 nan 0.000 0.484 123 A N 1.639 124.430 122.820 -0.048 0.000 1.873 123 A HA -0.002 4.318 4.320 0.000 0.000 0.215 123 A C 2.399 179.979 177.584 -0.007 0.000 1.186 123 A CA 1.970 53.989 52.037 -0.030 0.000 0.616 123 A CB -0.692 18.281 19.000 -0.045 0.000 0.823 123 A HN 0.226 nan 8.150 nan 0.000 0.442 124 A N -0.273 122.543 122.820 -0.007 0.000 1.865 124 A HA -0.232 4.088 4.320 0.000 0.000 0.217 124 A C 2.050 179.664 177.584 0.050 0.000 1.191 124 A CA 1.979 54.048 52.037 0.053 0.000 0.623 124 A CB -0.719 18.359 19.000 0.131 0.000 0.826 124 A HN 0.670 nan 8.150 nan 0.000 0.444 125 E N -0.441 119.783 120.200 0.041 0.000 2.070 125 E HA -0.283 4.067 4.350 0.000 0.000 0.197 125 E C 2.060 178.679 176.600 0.031 0.000 1.004 125 E CA 1.565 57.987 56.400 0.036 0.000 0.805 125 E CB -0.195 29.521 29.700 0.026 0.000 0.744 125 E HN 0.748 nan 8.360 nan 0.000 0.451 126 E N 0.242 120.454 120.200 0.020 0.000 2.058 126 E HA -0.303 4.047 4.350 0.000 0.000 0.194 126 E C 2.206 178.821 176.600 0.025 0.000 0.997 126 E CA 1.532 57.943 56.400 0.017 0.000 0.801 126 E CB -0.091 29.614 29.700 0.008 0.000 0.746 126 E HN 0.314 nan 8.360 nan 0.000 0.450 127 Q N 0.267 120.084 119.800 0.028 0.000 2.096 127 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 127 Q C 2.205 178.230 176.000 0.042 0.000 0.982 127 Q CA 1.794 57.616 55.803 0.033 0.000 0.850 127 Q CB -0.089 28.670 28.738 0.034 0.000 0.901 127 Q HN 0.414 nan 8.270 nan 0.000 0.422 128 I N 0.043 120.642 120.570 0.048 0.000 2.315 128 I HA -0.266 3.904 4.170 0.000 0.000 0.248 128 I C 2.328 178.496 176.117 0.084 0.000 1.117 128 I CA 1.100 62.435 61.300 0.059 0.000 1.404 128 I CB -0.277 37.755 38.000 0.053 0.000 1.071 128 I HN 0.179 nan 8.210 nan 0.000 0.419 129 R N 0.540 121.083 120.500 0.072 0.000 2.115 129 R HA -0.099 4.241 4.340 0.000 0.000 0.226 129 R C 1.683 178.017 176.300 0.058 0.000 1.100 129 R CA 1.094 57.241 56.100 0.077 0.000 0.980 129 R CB -0.335 29.988 30.300 0.039 0.000 0.875 129 R HN 0.345 nan 8.270 nan 0.000 0.445 130 D N 0.971 121.397 120.400 0.043 0.000 2.178 130 D HA -0.068 4.572 4.640 0.000 0.000 0.202 130 D C 1.787 178.116 176.300 0.049 0.000 0.974 130 D CA 1.239 55.257 54.000 0.031 0.000 0.841 130 D CB 0.012 40.826 40.800 0.024 0.000 0.953 130 D HN 0.229 nan 8.370 nan 0.000 0.478 131 A N 0.450 123.311 122.820 0.069 0.000 1.897 131 A HA -0.200 4.120 4.320 0.000 0.000 0.215 131 A C 2.051 179.712 177.584 0.127 0.000 1.181 131 A CA 1.374 53.458 52.037 0.078 0.000 0.620 131 A CB -0.674 18.367 19.000 0.067 0.000 0.821 131 A HN 0.223 nan 8.150 nan 0.000 0.443 132 H N 0.391 119.470 119.070 0.015 0.000 2.353 132 H HA -0.057 4.499 4.556 0.000 0.000 0.300 132 H C 1.821 177.154 175.328 0.009 0.000 1.090 132 H CA 1.967 58.022 56.048 0.013 0.000 1.327 132 H CB -0.306 29.462 29.762 0.011 0.000 1.383 132 H HN 0.627 nan 8.280 nan 0.000 0.508 133 E N -0.072 120.155 120.200 0.045 0.000 2.058 133 E HA -0.132 4.218 4.350 0.000 0.000 0.194 133 E C 2.250 178.866 176.600 0.025 0.000 0.997 133 E CA 1.003 57.379 56.400 -0.040 0.000 0.801 133 E CB -0.174 29.500 29.700 -0.044 0.000 0.746 133 E HN 0.549 nan 8.360 nan 0.000 0.450 134 A N 0.215 123.063 122.820 0.047 0.000 2.172 134 A HA 0.042 4.362 4.320 0.000 0.000 0.216 134 A C 1.825 179.442 177.584 0.055 0.000 1.154 134 A CA 1.151 53.214 52.037 0.042 0.000 0.701 134 A CB -0.597 18.426 19.000 0.038 0.000 0.789 134 A HN 0.403 nan 8.150 nan 0.000 0.465 135 G N -1.062 107.795 108.800 0.094 0.000 2.143 135 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 135 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 135 G C 0.286 175.220 174.900 0.058 0.000 0.991 135 G CA 0.562 45.716 45.100 0.090 0.000 0.689 135 G HN 0.482 nan 8.290 nan 0.000 0.522 136 D N -0.754 119.681 120.400 0.057 0.000 2.360 136 D HA 0.131 4.771 4.640 0.000 0.000 0.210 136 D C 1.316 177.639 176.300 0.038 0.000 1.047 136 D CA -0.256 53.769 54.000 0.040 0.000 0.854 136 D CB 0.406 41.230 40.800 0.039 0.000 0.936 136 D HN 0.434 nan 8.370 nan 0.000 0.514 137 L N 1.347 122.589 121.223 0.033 0.000 2.513 137 L HA 0.274 4.614 4.340 0.000 0.000 0.272 137 L C 1.147 178.014 176.870 -0.006 0.000 1.187 137 L CA 0.294 55.138 54.840 0.006 0.000 0.895 137 L CB 0.934 42.960 42.059 -0.056 0.000 1.147 137 L HN -0.054 nan 8.230 nan 0.000 0.483 138 G N 3.839 112.662 108.800 0.038 0.000 3.287 138 G HA2 0.136 4.096 3.960 0.000 0.000 0.172 138 G HA3 0.136 4.096 3.960 0.000 0.000 0.172 138 G C -0.288 174.613 174.900 0.001 0.000 1.922 138 G CA 0.426 45.549 45.100 0.039 0.000 0.952 138 G HN 0.742 nan 8.290 nan 0.000 0.520 139 D N -0.767 119.638 120.400 0.008 0.000 2.494 139 D HA 0.503 5.143 4.640 0.000 0.000 0.259 139 D C -0.785 175.521 176.300 0.009 0.000 1.109 139 D CA -0.682 53.287 54.000 -0.052 0.000 1.040 139 D CB 1.427 42.146 40.800 -0.135 0.000 1.175 139 D HN 0.190 nan 8.370 nan 0.000 0.584 140 L N -0.107 121.084 121.223 -0.053 0.000 2.372 140 L HA 0.522 4.863 4.340 0.000 0.000 0.274 140 L C 0.008 176.821 176.870 -0.095 0.000 0.988 140 L CA -0.665 54.160 54.840 -0.026 0.000 0.833 140 L CB 1.635 43.665 42.059 -0.049 0.000 1.236 140 L HN 0.215 nan 8.230 nan 0.000 0.410 141 R N 3.771 124.251 120.500 -0.033 0.000 2.807 141 R HA 0.748 5.088 4.340 0.000 0.000 0.276 141 R C -1.319 174.933 176.300 -0.080 0.000 0.979 141 R CA -0.964 55.070 56.100 -0.110 0.000 0.928 141 R CB 2.506 32.761 30.300 -0.075 0.000 1.191 141 R HN 0.434 nan 8.270 nan 0.000 0.471 142 L N 3.019 124.164 121.223 -0.131 0.000 2.296 142 L HA 0.428 4.768 4.340 0.000 0.000 0.286 142 L C -0.006 176.804 176.870 -0.100 0.000 1.023 142 L CA -1.008 53.747 54.840 -0.141 0.000 0.812 142 L CB 1.267 43.215 42.059 -0.185 0.000 1.223 142 L HN 0.369 nan 8.230 nan 0.000 0.421 143 I N 2.694 123.178 120.570 -0.144 0.000 2.533 143 I HA 0.140 4.310 4.170 0.000 0.000 0.284 143 I C 0.261 176.338 176.117 -0.068 0.000 1.109 143 I CA 0.571 61.811 61.300 -0.100 0.000 1.412 143 I CB 0.537 38.395 38.000 -0.236 0.000 1.396 143 I HN 0.622 nan 8.210 nan 0.000 0.543 144 T N 6.052 120.624 114.554 0.030 0.000 2.900 144 T HA 0.508 4.858 4.350 0.000 0.000 0.295 144 T C -0.380 174.388 174.700 0.113 0.000 1.044 144 T CA -0.647 61.485 62.100 0.054 0.000 0.995 144 T CB 2.265 71.176 68.868 0.072 0.000 1.072 144 T HN 0.682 nan 8.240 nan 0.000 0.473 145 H N -0.260 118.841 119.070 0.052 0.000 2.865 145 H HA 0.742 5.298 4.556 0.000 0.000 0.372 145 H C -0.727 174.594 175.328 -0.010 0.000 1.173 145 H CA -0.870 55.203 56.048 0.042 0.000 1.147 145 H CB 1.594 31.409 29.762 0.088 0.000 1.805 145 H HN 0.708 nan 8.280 nan 0.000 0.553 146 T N -1.131 113.510 114.554 0.145 0.000 2.897 146 T HA 0.460 4.811 4.350 0.000 0.000 0.278 146 T C -0.011 174.807 174.700 0.197 0.000 0.981 146 T CA -0.805 61.328 62.100 0.054 0.000 0.973 146 T CB 1.216 70.137 68.868 0.088 0.000 1.092 146 T HN 0.357 nan 8.240 nan 0.000 0.543 147 V N 2.715 122.685 119.914 0.093 0.000 2.271 147 V HA 0.282 4.402 4.120 0.000 0.000 0.259 147 V C -1.838 174.318 176.094 0.103 0.000 1.030 147 V CA -1.531 60.788 62.300 0.031 0.000 0.957 147 V CB 0.403 32.134 31.823 -0.152 0.000 1.186 147 V HN 0.728 nan 8.190 nan 0.000 0.471 148 P HA -0.159 nan 4.420 nan 0.000 0.218 148 P C 1.281 178.568 177.300 -0.023 0.000 1.146 148 P CA 1.185 64.270 63.100 -0.024 0.000 0.813 148 P CB 0.377 32.053 31.700 -0.041 0.000 0.778 149 D N -0.909 119.530 120.400 0.065 0.000 2.178 149 D HA -0.100 4.540 4.640 0.000 0.000 0.201 149 D C 1.907 178.241 176.300 0.056 0.000 0.980 149 D CA 1.174 55.219 54.000 0.076 0.000 0.842 149 D CB -0.532 40.374 40.800 0.177 0.000 0.948 149 D HN 0.008 nan 8.370 nan 0.000 0.472 150 A N -0.278 122.577 122.820 0.058 0.000 2.067 150 A HA -0.006 4.314 4.320 0.000 0.000 0.219 150 A C 0.958 178.572 177.584 0.050 0.000 1.158 150 A CA 0.486 52.557 52.037 0.058 0.000 0.661 150 A CB 0.102 19.138 19.000 0.060 0.000 0.801 150 A HN 0.085 nan 8.150 nan 0.000 0.452 151 V N 0.584 120.511 119.914 0.022 0.000 2.333 151 V HA 0.202 4.322 4.120 0.000 0.000 0.274 151 V C -1.844 174.211 176.094 -0.065 0.000 1.028 151 V CA -1.016 61.282 62.300 -0.004 0.000 0.851 151 V CB 1.249 33.050 31.823 -0.037 0.000 1.000 151 V HN 0.185 nan 8.190 nan 0.000 0.456 152 P HA -0.036 nan 4.420 nan 0.000 0.219 152 P C 1.663 178.866 177.300 -0.161 0.000 1.150 152 P CA 0.923 63.976 63.100 -0.080 0.000 0.814 152 P CB 0.326 31.999 31.700 -0.045 0.000 0.787 153 S N -0.980 114.559 115.700 -0.269 0.000 2.423 153 S HA -0.015 4.455 4.470 0.000 0.000 0.231 153 S C 0.946 175.281 174.600 -0.442 0.000 1.014 153 S CA 0.561 58.447 58.200 -0.523 0.000 0.965 153 S CB -0.524 61.927 63.200 -1.248 0.000 0.785 153 S HN -0.056 nan 8.310 nan 0.000 0.495 154 V N 3.434 123.161 119.914 -0.313 0.000 2.406 154 V HA 0.164 4.284 4.120 0.000 0.000 0.272 154 V C -1.523 174.464 176.094 -0.179 0.000 1.043 154 V CA -1.450 60.700 62.300 -0.250 0.000 0.915 154 V CB 1.080 32.666 31.823 -0.396 0.000 0.988 154 V HN 0.154 nan 8.190 nan 0.000 0.466 155 P HA -0.089 nan 4.420 nan 0.000 0.216 155 P C 0.378 177.638 177.300 -0.067 0.000 1.153 155 P CA 0.741 63.792 63.100 -0.081 0.000 0.848 155 P CB 0.114 31.781 31.700 -0.055 0.000 0.787 156 K N 0.391 120.748 120.400 -0.070 0.000 2.355 156 K HA 0.095 4.415 4.320 0.000 0.000 0.270 156 K C 0.322 176.898 176.600 -0.040 0.000 1.003 156 K CA 0.244 56.506 56.287 -0.042 0.000 0.957 156 K CB 0.688 33.177 32.500 -0.019 0.000 0.939 156 K HN -0.067 nan 8.250 nan 0.000 0.482 157 K N 1.238 121.638 120.400 -0.001 0.000 2.435 157 K HA 0.034 4.354 4.320 0.000 0.000 0.199 157 K C -0.021 176.616 176.600 0.061 0.000 1.153 157 K CA -0.181 56.125 56.287 0.032 0.000 0.974 157 K CB 0.486 33.004 32.500 0.030 0.000 0.997 157 K HN 0.511 nan 8.250 nan 0.000 0.547 158 K N 3.552 123.978 120.400 0.043 0.000 2.319 158 K HA 0.050 4.370 4.320 0.000 0.000 0.277 158 K C -2.554 174.096 176.600 0.082 0.000 1.111 158 K CA -1.437 54.879 56.287 0.048 0.000 1.093 158 K CB 0.144 32.665 32.500 0.035 0.000 0.910 158 K HN -0.201 nan 8.250 nan 0.000 0.452 159 P HA -0.065 nan 4.420 nan 0.000 0.266 159 P C -1.172 176.214 177.300 0.143 0.000 1.193 159 P CA 0.204 63.394 63.100 0.149 0.000 0.770 159 P CB 0.477 32.229 31.700 0.086 0.000 0.836 160 D N 1.550 122.062 120.400 0.187 0.000 2.329 160 D HA 0.212 4.852 4.640 0.000 0.000 0.232 160 D C -0.299 176.086 176.300 0.142 0.000 1.088 160 D CA -0.106 53.979 54.000 0.142 0.000 0.835 160 D CB 0.810 41.686 40.800 0.126 0.000 1.078 160 D HN -0.042 nan 8.370 nan 0.000 0.495 161 V N 4.194 124.187 119.914 0.131 0.000 2.567 161 V HA 0.578 4.698 4.120 0.000 0.000 0.289 161 V C 0.495 176.658 176.094 0.115 0.000 1.049 161 V CA -0.411 61.977 62.300 0.147 0.000 0.969 161 V CB 1.192 33.103 31.823 0.147 0.000 0.995 161 V HN 0.501 nan 8.190 nan 0.000 0.471 162 M N 1.981 121.654 119.600 0.122 0.000 2.426 162 M HA 0.606 5.086 4.480 0.000 0.000 0.289 162 M C -1.159 175.231 176.300 0.151 0.000 1.168 162 M CA -0.579 54.801 55.300 0.134 0.000 0.933 162 M CB 1.955 34.633 32.600 0.128 0.000 1.750 162 M HN 0.590 nan 8.290 nan 0.000 0.494 163 E N 1.224 121.535 120.200 0.185 0.000 2.343 163 E HA 0.625 4.975 4.350 0.000 0.000 0.269 163 E C -0.988 175.740 176.600 0.213 0.000 1.047 163 E CA 0.052 56.552 56.400 0.167 0.000 0.874 163 E CB 1.315 31.135 29.700 0.201 0.000 1.033 163 E HN 0.708 nan 8.360 nan 0.000 0.409 164 T N 3.608 118.173 114.554 0.017 0.000 3.011 164 T HA 0.217 4.567 4.350 0.000 0.000 0.303 164 T C -0.459 173.900 174.700 -0.568 0.000 0.997 164 T CA -0.682 61.292 62.100 -0.211 0.000 1.007 164 T CB 1.120 69.987 68.868 -0.001 0.000 1.017 164 T HN 0.430 nan 8.240 nan 0.000 0.443 165 R N 2.282 122.005 120.500 -1.296 0.000 2.623 165 R HA 0.375 4.715 4.340 0.000 0.000 0.271 165 R C -0.776 175.161 176.300 -0.605 0.000 1.043 165 R CA -0.051 55.438 56.100 -1.018 0.000 1.083 165 R CB 0.306 29.677 30.300 -1.549 0.000 0.974 165 R HN 0.405 nan 8.270 nan 0.000 0.436 166 V N 4.128 123.823 119.914 -0.364 0.000 2.347 166 V HA 0.497 4.617 4.120 0.000 0.000 0.280 166 V C 0.625 176.616 176.094 -0.171 0.000 1.021 166 V CA -0.336 61.835 62.300 -0.215 0.000 0.847 166 V CB 1.344 33.085 31.823 -0.136 0.000 0.990 166 V HN 0.970 nan 8.190 nan 0.000 0.444 167 G N 2.148 110.864 108.800 -0.140 0.000 2.537 167 G HA2 0.874 4.834 3.960 0.000 0.000 0.308 167 G HA3 0.874 4.834 3.960 0.000 0.000 0.308 167 G C -0.034 174.815 174.900 -0.086 0.000 1.237 167 G CA -0.014 45.023 45.100 -0.105 0.000 0.968 167 G HN 1.181 nan 8.290 nan 0.000 0.481 168 G N -0.941 107.812 108.800 -0.078 0.000 2.579 168 G HA2 0.546 4.506 3.960 0.000 0.000 0.080 168 G HA3 0.546 4.506 3.960 0.000 0.000 0.080 168 G C 0.572 175.428 174.900 -0.074 0.000 1.040 168 G CA 0.587 45.633 45.100 -0.090 0.000 1.118 168 G HN 1.372 nan 8.290 nan 0.000 0.485 169 G N 0.279 109.032 108.800 -0.078 0.000 2.711 169 G HA2 0.483 4.443 3.960 0.000 0.000 0.186 169 G HA3 0.483 4.443 3.960 0.000 0.000 0.186 169 G C 1.019 175.897 174.900 -0.037 0.000 1.635 169 G CA 1.344 46.411 45.100 -0.056 0.000 1.065 169 G HN 1.851 nan 8.290 nan 0.000 0.545 170 S N -0.557 115.131 115.700 -0.019 0.000 2.579 170 S HA 0.157 4.627 4.470 0.000 0.000 0.275 170 S C 1.672 176.271 174.600 -0.003 0.000 1.345 170 S CA 0.013 58.213 58.200 0.001 0.000 1.031 170 S CB 1.446 64.663 63.200 0.028 0.000 0.892 170 S HN 1.248 nan 8.310 nan 0.000 0.529 171 V N 0.008 119.907 119.914 -0.025 0.000 2.469 171 V HA -0.147 3.973 4.120 0.000 0.000 0.251 171 V C 2.220 178.308 176.094 -0.011 0.000 1.064 171 V CA 2.086 64.327 62.300 -0.098 0.000 1.066 171 V CB -1.794 29.843 31.823 -0.310 0.000 0.667 171 V HN 0.827 nan 8.190 nan 0.000 0.461 172 S N 0.273 116.066 115.700 0.156 0.000 2.355 172 S HA -0.166 4.304 4.470 0.000 0.000 0.222 172 S C 1.796 176.450 174.600 0.089 0.000 1.031 172 S CA 1.564 59.885 58.200 0.202 0.000 0.993 172 S CB -0.514 62.800 63.200 0.191 0.000 0.859 172 S HN 0.679 nan 8.310 nan 0.000 0.453 173 D N 1.162 121.594 120.400 0.053 0.000 2.178 173 D HA -0.098 4.542 4.640 0.000 0.000 0.201 173 D C 2.089 178.412 176.300 0.038 0.000 0.980 173 D CA 0.862 54.878 54.000 0.028 0.000 0.842 173 D CB -0.147 40.651 40.800 -0.002 0.000 0.948 173 D HN 0.547 nan 8.370 nan 0.000 0.472 174 R N 0.345 120.862 120.500 0.028 0.000 2.246 174 R HA 0.139 4.479 4.340 0.000 0.000 0.199 174 R C 2.285 178.616 176.300 0.051 0.000 0.984 174 R CA 0.161 56.294 56.100 0.056 0.000 1.015 174 R CB -0.496 29.808 30.300 0.006 0.000 0.930 174 R HN 0.144 nan 8.270 nan 0.000 0.475 175 L N 1.099 122.341 121.223 0.033 0.000 2.027 175 L HA -0.124 4.216 4.340 0.000 0.000 0.206 175 L C 1.329 178.213 176.870 0.023 0.000 1.074 175 L CA 1.725 56.579 54.840 0.023 0.000 0.745 175 L CB -0.263 41.829 42.059 0.054 0.000 0.898 175 L HN 0.264 nan 8.230 nan 0.000 0.433 176 D N -1.142 119.284 120.400 0.043 0.000 2.097 176 D HA -0.259 4.381 4.640 0.000 0.000 0.195 176 D C 1.906 178.227 176.300 0.036 0.000 0.989 176 D CA 1.513 55.534 54.000 0.034 0.000 0.827 176 D CB -0.233 40.591 40.800 0.041 0.000 0.966 176 D HN 0.460 nan 8.370 nan 0.000 0.456 177 H N 1.301 120.348 119.070 -0.039 0.000 2.319 177 H HA -0.112 4.444 4.556 0.000 0.000 0.297 177 H C 1.867 177.152 175.328 -0.071 0.000 1.097 177 H CA 2.299 58.314 56.048 -0.055 0.000 1.285 177 H CB -0.304 29.420 29.762 -0.064 0.000 1.368 177 H HN 0.075 nan 8.280 nan 0.000 0.495 178 A N 0.685 123.410 122.820 -0.159 0.000 1.858 178 A HA -0.121 4.199 4.320 0.000 0.000 0.216 178 A C 2.717 180.186 177.584 -0.192 0.000 1.190 178 A CA 1.635 53.537 52.037 -0.225 0.000 0.617 178 A CB -1.092 17.832 19.000 -0.126 0.000 0.827 178 A HN 0.471 nan 8.150 nan 0.000 0.443 179 L N -0.350 120.807 121.223 -0.109 0.000 2.021 179 L HA -0.277 4.063 4.340 0.000 0.000 0.215 179 L C 2.280 179.095 176.870 -0.092 0.000 1.074 179 L CA 1.773 56.566 54.840 -0.079 0.000 0.760 179 L CB -0.834 41.204 42.059 -0.035 0.000 0.889 179 L HN 0.380 nan 8.230 nan 0.000 0.433 180 D N 0.122 120.462 120.400 -0.100 0.000 2.123 180 D HA -0.182 4.458 4.640 0.000 0.000 0.196 180 D C 2.240 178.466 176.300 -0.123 0.000 0.992 180 D CA 1.401 55.346 54.000 -0.091 0.000 0.833 180 D CB -0.128 40.631 40.800 -0.069 0.000 0.954 180 D HN 0.360 nan 8.370 nan 0.000 0.455 181 I N 0.675 121.122 120.570 -0.205 0.000 2.099 181 I HA -0.253 3.917 4.170 0.000 0.000 0.239 181 I C 2.536 178.564 176.117 -0.148 0.000 1.066 181 I CA 0.787 61.962 61.300 -0.210 0.000 1.324 181 I CB -0.506 37.296 38.000 -0.330 0.000 1.037 181 I HN -0.109 nan 8.210 nan 0.000 0.401 182 V N 0.811 120.632 119.914 -0.155 0.000 2.332 182 V HA -0.256 3.864 4.120 0.000 0.000 0.248 182 V C 2.535 178.582 176.094 -0.078 0.000 1.055 182 V CA 1.771 63.999 62.300 -0.120 0.000 1.038 182 V CB -0.823 30.922 31.823 -0.129 0.000 0.651 182 V HN 0.412 nan 8.190 nan 0.000 0.450 183 E N 0.521 120.682 120.200 -0.066 0.000 2.049 183 E HA -0.231 4.119 4.350 0.000 0.000 0.198 183 E C 1.905 178.479 176.600 -0.043 0.000 1.007 183 E CA 1.757 58.131 56.400 -0.043 0.000 0.809 183 E CB -0.620 29.059 29.700 -0.035 0.000 0.749 183 E HN 0.687 nan 8.360 nan 0.000 0.450 184 D N -0.657 119.716 120.400 -0.044 0.000 2.157 184 D HA -0.142 4.498 4.640 0.000 0.000 0.197 184 D C 1.625 177.905 176.300 -0.032 0.000 0.995 184 D CA 2.028 56.008 54.000 -0.032 0.000 0.860 184 D CB -0.162 40.623 40.800 -0.026 0.000 1.016 184 D HN 0.424 nan 8.370 nan 0.000 0.452 185 G N -2.637 106.147 108.800 -0.027 0.000 3.988 185 G HA2 0.316 4.276 3.960 0.000 0.000 0.195 185 G HA3 0.316 4.276 3.960 0.000 0.000 0.195 185 G C 0.916 175.819 174.900 0.005 0.000 1.060 185 G CA 0.644 45.734 45.100 -0.016 0.000 0.847 185 G HN 0.589 nan 8.290 nan 0.000 0.515 186 G N 0.343 109.137 108.800 -0.009 0.000 2.143 186 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 186 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 186 G C 0.064 175.048 174.900 0.141 0.000 0.991 186 G CA 0.660 45.760 45.100 0.000 0.000 0.689 186 G HN 0.783 nan 8.290 nan 0.000 0.522 187 E N 1.544 121.811 120.200 0.112 0.000 2.217 187 E HA 0.432 4.782 4.350 0.000 0.000 0.279 187 E C 0.586 177.320 176.600 0.223 0.000 1.068 187 E CA -0.566 55.920 56.400 0.144 0.000 0.882 187 E CB 0.238 29.974 29.700 0.060 0.000 1.039 187 E HN 0.632 nan 8.360 nan 0.000 0.418 188 H N 1.561 120.663 119.070 0.052 0.000 2.985 188 H HA 0.784 5.340 4.556 0.000 0.000 0.360 188 H C -1.453 173.950 175.328 0.124 0.000 1.221 188 H CA -1.208 54.878 56.048 0.063 0.000 1.121 188 H CB 1.101 30.903 29.762 0.067 0.000 1.854 188 H HN 0.411 nan 8.280 nan 0.000 0.551 189 A N 1.209 123.981 122.820 -0.080 0.000 2.435 189 A HA 0.449 4.769 4.320 0.000 0.000 0.296 189 A C 1.182 178.255 177.584 -0.851 0.000 1.147 189 A CA -0.549 51.264 52.037 -0.373 0.000 0.775 189 A CB 1.663 20.546 19.000 -0.195 0.000 1.340 189 A HN 0.817 nan 8.150 nan 0.000 0.427 190 M N 0.721 119.662 119.600 -1.099 0.000 2.202 190 M HA -0.174 4.306 4.480 0.000 0.000 0.262 190 M C 1.344 177.414 176.300 -0.383 0.000 1.063 190 M CA 2.022 56.792 55.300 -0.882 0.000 1.097 190 M CB -0.368 31.893 32.600 -0.565 0.000 1.382 190 M HN 0.791 nan 8.290 nan 0.000 0.413 191 N N 0.780 119.301 118.700 -0.298 0.000 2.069 191 N HA -0.184 4.556 4.740 0.000 0.000 0.191 191 N C 1.181 176.592 175.510 -0.164 0.000 1.031 191 N CA 2.015 54.955 53.050 -0.183 0.000 0.852 191 N CB -0.802 37.596 38.487 -0.148 0.000 1.018 191 N HN 0.451 nan 8.380 nan 0.000 0.423 192 D N 0.347 120.645 120.400 -0.171 0.000 2.228 192 D HA -0.093 4.547 4.640 0.000 0.000 0.203 192 D C 1.785 177.991 176.300 -0.157 0.000 0.988 192 D CA 0.823 54.751 54.000 -0.120 0.000 0.864 192 D CB -0.013 40.751 40.800 -0.059 0.000 0.928 192 D HN 0.428 nan 8.370 nan 0.000 0.469 193 I N -2.228 118.194 120.570 -0.246 0.000 3.565 193 I HA 0.091 4.261 4.170 0.000 0.000 0.287 193 I C 0.082 175.831 176.117 -0.614 0.000 1.193 193 I CA 0.033 61.078 61.300 -0.426 0.000 1.402 193 I CB 0.444 38.146 38.000 -0.497 0.000 1.284 193 I HN -0.211 nan 8.210 nan 0.000 0.454 194 F N 0.735 120.589 119.950 -0.159 0.000 2.507 194 F HA 0.599 5.126 4.527 0.000 0.000 0.327 194 F C 0.239 175.952 175.800 -0.145 0.000 1.068 194 F CA -0.804 57.110 58.000 -0.142 0.000 0.965 194 F CB 1.371 40.264 39.000 -0.177 0.000 1.192 194 F HN -0.217 nan 8.300 nan 0.000 0.476 195 R N 1.553 122.105 120.500 0.087 0.000 2.562 195 R HA 0.775 5.115 4.340 0.000 0.000 0.298 195 R C -1.072 175.222 176.300 -0.010 0.000 0.961 195 R CA -0.637 55.463 56.100 0.001 0.000 0.881 195 R CB 1.489 31.776 30.300 -0.023 0.000 1.159 195 R HN 0.785 nan 8.270 nan 0.000 0.450 196 A N 2.350 125.143 122.820 -0.046 0.000 2.548 196 A HA 0.417 4.737 4.320 0.000 0.000 0.247 196 A C 1.194 178.734 177.584 -0.073 0.000 1.067 196 A CA 0.979 52.979 52.037 -0.062 0.000 0.757 196 A CB -0.551 18.413 19.000 -0.061 0.000 0.996 196 A HN 1.353 nan 8.150 nan 0.000 0.504 197 G N 1.818 110.553 108.800 -0.107 0.000 2.218 197 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 197 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 197 G C 0.060 174.793 174.900 -0.279 0.000 0.994 197 G CA 0.265 45.266 45.100 -0.165 0.000 0.637 197 G HN 0.814 nan 8.290 nan 0.000 0.505 198 E N -0.549 119.538 120.200 -0.188 0.000 2.345 198 E HA 0.538 4.888 4.350 0.000 0.000 0.259 198 E C -0.676 175.774 176.600 -0.249 0.000 1.117 198 E CA -0.647 55.651 56.400 -0.170 0.000 0.913 198 E CB 0.736 30.465 29.700 0.048 0.000 1.057 198 E HN 0.351 nan 8.360 nan 0.000 0.432 199 Y N 0.222 120.577 120.300 0.090 0.000 2.326 199 Y HA 0.454 5.004 4.550 0.000 0.000 0.337 199 Y C 0.220 176.187 175.900 0.113 0.000 1.023 199 Y CA -0.773 57.375 58.100 0.079 0.000 1.143 199 Y CB 1.483 39.980 38.460 0.062 0.000 1.183 199 Y HN 0.440 nan 8.280 nan 0.000 0.485 200 A N 2.513 125.477 122.820 0.241 0.000 2.354 200 A HA 0.623 4.943 4.320 0.000 0.000 0.321 200 A C -1.307 176.377 177.584 0.168 0.000 1.125 200 A CA -0.902 51.249 52.037 0.191 0.000 0.799 200 A CB 0.946 19.968 19.000 0.037 0.000 1.293 200 A HN 0.633 nan 8.150 nan 0.000 0.452 201 D N 1.139 121.632 120.400 0.155 0.000 2.349 201 D HA 0.450 5.090 4.640 0.000 0.000 0.232 201 D C -0.766 175.617 176.300 0.138 0.000 1.071 201 D CA 0.085 54.160 54.000 0.125 0.000 0.832 201 D CB 1.647 42.513 40.800 0.109 0.000 1.086 201 D HN 0.135 nan 8.370 nan 0.000 0.504 202 V N 1.995 121.927 119.914 0.029 0.000 2.350 202 V HA 0.625 4.745 4.120 0.000 0.000 0.276 202 V C 0.453 176.484 176.094 -0.104 0.000 1.028 202 V CA -0.747 61.475 62.300 -0.131 0.000 0.860 202 V CB 1.130 32.800 31.823 -0.256 0.000 0.990 202 V HN 0.634 nan 8.190 nan 0.000 0.453 203 A N 3.878 126.596 122.820 -0.170 0.000 2.312 203 A HA 1.004 5.324 4.320 0.000 0.000 0.328 203 A C 0.300 177.693 177.584 -0.320 0.000 1.158 203 A CA 0.030 51.884 52.037 -0.305 0.000 0.821 203 A CB 1.541 20.110 19.000 -0.719 0.000 1.170 203 A HN 1.285 nan 8.150 nan 0.000 0.490 204 G N -0.846 107.796 108.800 -0.263 0.000 2.579 204 G HA2 0.510 4.470 3.960 0.000 0.000 0.292 204 G HA3 0.510 4.470 3.960 0.000 0.000 0.292 204 G C -1.656 173.116 174.900 -0.212 0.000 1.484 204 G CA -0.460 44.497 45.100 -0.237 0.000 0.813 204 G HN 0.946 nan 8.290 nan 0.000 0.515 205 V N 2.267 122.040 119.914 -0.236 0.000 2.385 205 V HA 0.421 4.541 4.120 0.000 0.000 0.269 205 V C 1.329 177.271 176.094 -0.254 0.000 1.043 205 V CA 0.025 62.145 62.300 -0.300 0.000 0.906 205 V CB 0.550 32.087 31.823 -0.477 0.000 0.995 205 V HN 1.120 nan 8.190 nan 0.000 0.467 206 T N 3.281 117.715 114.554 -0.200 0.000 2.649 206 T HA 0.100 4.450 4.350 0.000 0.000 0.337 206 T C 0.168 174.806 174.700 -0.105 0.000 1.070 206 T CA -0.425 61.590 62.100 -0.143 0.000 1.052 206 T CB 0.242 69.034 68.868 -0.127 0.000 0.994 206 T HN 0.582 nan 8.240 nan 0.000 0.544 207 K N 0.859 121.218 120.400 -0.069 0.000 2.379 207 K HA 0.370 4.690 4.320 0.000 0.000 0.284 207 K C 0.789 177.377 176.600 -0.019 0.000 1.044 207 K CA -0.228 56.045 56.287 -0.023 0.000 0.974 207 K CB 0.482 32.963 32.500 -0.031 0.000 0.962 207 K HN 0.790 nan 8.250 nan 0.000 0.474 208 G N 2.490 111.319 108.800 0.048 0.000 2.364 208 G HA2 0.045 4.005 3.960 0.000 0.000 0.267 208 G HA3 0.045 4.005 3.960 0.000 0.000 0.267 208 G C 0.042 174.918 174.900 -0.040 0.000 1.233 208 G CA -0.456 44.652 45.100 0.013 0.000 0.885 208 G HN 0.609 nan 8.290 nan 0.000 0.490 209 K N 2.260 122.620 120.400 -0.066 0.000 2.414 209 K HA 0.311 4.631 4.320 0.000 0.000 0.204 209 K C 1.472 178.041 176.600 -0.051 0.000 1.026 209 K CA 0.127 56.380 56.287 -0.056 0.000 1.108 209 K CB 0.809 33.273 32.500 -0.059 0.000 0.855 209 K HN 0.878 nan 8.250 nan 0.000 0.517 210 G N 1.993 110.757 108.800 -0.060 0.000 2.564 210 G HA2 -0.356 3.604 3.960 0.000 0.000 0.273 210 G HA3 -0.356 3.604 3.960 0.000 0.000 0.273 210 G C 0.044 174.928 174.900 -0.028 0.000 1.242 210 G CA 0.127 45.197 45.100 -0.050 0.000 0.951 210 G HN 0.319 nan 8.290 nan 0.000 0.564 211 T N -1.041 113.505 114.554 -0.014 0.000 2.897 211 T HA 0.676 5.026 4.350 0.000 0.000 0.294 211 T C -0.229 174.475 174.700 0.006 0.000 1.004 211 T CA -0.043 62.060 62.100 0.007 0.000 1.106 211 T CB 1.917 70.794 68.868 0.014 0.000 0.949 211 T HN 0.786 nan 8.240 nan 0.000 0.520 212 Q N 0.829 120.640 119.800 0.018 0.000 2.456 212 Q HA 0.535 4.875 4.340 0.000 0.000 0.284 212 Q C 0.167 176.197 176.000 0.049 0.000 1.061 212 Q CA -0.811 55.003 55.803 0.018 0.000 0.799 212 Q CB 2.293 31.026 28.738 -0.007 0.000 1.445 212 Q HN 1.000 nan 8.270 nan 0.000 0.411 213 G N 0.765 109.597 108.800 0.054 0.000 2.616 213 G HA2 0.310 4.270 3.960 0.000 0.000 0.268 213 G HA3 0.310 4.270 3.960 0.000 0.000 0.268 213 G C -1.827 173.153 174.900 0.133 0.000 1.213 213 G CA -0.894 44.259 45.100 0.088 0.000 0.926 213 G HN 0.311 nan 8.290 nan 0.000 0.523 214 P HA -0.084 nan 4.420 nan 0.000 0.217 214 P C 2.092 179.524 177.300 0.219 0.000 1.150 214 P CA 0.422 63.697 63.100 0.292 0.000 0.832 214 P CB 0.109 31.927 31.700 0.198 0.000 0.787 215 V N 0.488 120.481 119.914 0.132 0.000 2.255 215 V HA -0.276 3.844 4.120 0.000 0.000 0.247 215 V C 2.511 178.646 176.094 0.069 0.000 1.051 215 V CA 2.044 64.401 62.300 0.095 0.000 1.018 215 V CB -0.933 30.932 31.823 0.069 0.000 0.641 215 V HN 0.159 nan 8.190 nan 0.000 0.445 216 K N -0.183 120.244 120.400 0.044 0.000 2.044 216 K HA -0.130 4.190 4.320 0.000 0.000 0.204 216 K C 2.438 179.012 176.600 -0.043 0.000 1.049 216 K CA 1.126 57.414 56.287 0.002 0.000 0.945 216 K CB -0.105 32.391 32.500 -0.007 0.000 0.724 216 K HN 0.246 nan 8.250 nan 0.000 0.440 217 R N -0.897 119.570 120.500 -0.054 0.000 2.092 217 R HA -0.120 4.220 4.340 0.000 0.000 0.231 217 R C 0.740 176.751 176.300 -0.482 0.000 1.119 217 R CA 1.745 57.693 56.100 -0.252 0.000 0.970 217 R CB 0.017 30.190 30.300 -0.211 0.000 0.864 217 R HN 0.302 nan 8.270 nan 0.000 0.440 218 W N -1.199 120.108 121.300 0.013 0.000 2.714 218 W HA 0.373 5.033 4.660 0.000 0.000 0.353 218 W C 0.585 177.107 176.519 0.005 0.000 0.999 218 W CA 0.168 57.518 57.345 0.009 0.000 1.629 218 W CB 0.896 30.364 29.460 0.014 0.000 1.106 218 W HN 0.239 nan 8.180 nan 0.000 0.545 219 G N 2.020 110.912 108.800 0.153 0.000 2.273 219 G HA2 -0.198 3.762 3.960 0.000 0.000 0.280 219 G HA3 -0.198 3.762 3.960 0.000 0.000 0.280 219 G C 0.012 174.980 174.900 0.113 0.000 1.047 219 G CA 0.192 45.352 45.100 0.101 0.000 0.869 219 G HN 0.435 nan 8.290 nan 0.000 0.502 220 V N -3.136 116.857 119.914 0.132 0.000 2.904 220 V HA 0.701 4.821 4.120 0.000 0.000 0.305 220 V C 0.789 176.925 176.094 0.071 0.000 1.067 220 V CA -0.939 61.419 62.300 0.097 0.000 1.044 220 V CB 1.248 33.129 31.823 0.096 0.000 1.050 220 V HN 0.461 nan 8.190 nan 0.000 0.475 221 Q N 1.261 121.093 119.800 0.053 0.000 2.584 221 Q HA 0.288 4.628 4.340 0.000 0.000 0.235 221 Q C -0.276 175.756 176.000 0.053 0.000 1.079 221 Q CA -0.053 55.778 55.803 0.047 0.000 0.977 221 Q CB 0.591 29.351 28.738 0.037 0.000 1.293 221 Q HN 0.704 nan 8.270 nan 0.000 0.553 222 K N 1.089 121.521 120.400 0.053 0.000 2.106 222 K HA 0.344 4.664 4.320 0.000 0.000 0.246 222 K C -0.320 176.322 176.600 0.069 0.000 0.987 222 K CA -0.718 55.607 56.287 0.063 0.000 0.904 222 K CB 0.921 33.455 32.500 0.057 0.000 1.071 222 K HN 0.372 nan 8.250 nan 0.000 0.453 223 R N 1.723 122.277 120.500 0.090 0.000 2.537 223 R HA 0.087 4.427 4.340 0.000 0.000 0.280 223 R C 0.010 176.379 176.300 0.115 0.000 1.058 223 R CA -0.039 56.127 56.100 0.109 0.000 1.057 223 R CB 0.413 30.805 30.300 0.153 0.000 0.973 223 R HN 0.252 nan 8.270 nan 0.000 0.438 224 K N 1.295 121.775 120.400 0.133 0.000 2.123 224 K HA 0.352 4.672 4.320 0.000 0.000 0.248 224 K C 0.910 177.573 176.600 0.104 0.000 0.969 224 K CA -0.008 56.346 56.287 0.111 0.000 0.882 224 K CB 1.476 34.033 32.500 0.094 0.000 1.080 224 K HN 0.772 nan 8.250 nan 0.000 0.441 225 G N 2.136 110.961 108.800 0.041 0.000 2.651 225 G HA2 -0.434 3.526 3.960 0.000 0.000 0.315 225 G HA3 -0.434 3.526 3.960 0.000 0.000 0.315 225 G C 1.010 175.873 174.900 -0.062 0.000 1.258 225 G CA 1.004 46.093 45.100 -0.020 0.000 1.002 225 G HN 0.665 nan 8.290 nan 0.000 0.551 226 K N -0.003 120.282 120.400 -0.191 0.000 2.211 226 K HA -0.065 4.255 4.320 0.000 0.000 0.203 226 K C 2.214 178.716 176.600 -0.164 0.000 1.050 226 K CA 1.526 57.691 56.287 -0.203 0.000 0.945 226 K CB -0.222 32.113 32.500 -0.274 0.000 0.732 226 K HN 0.653 nan 8.250 nan 0.000 0.451 227 H N -0.554 118.538 119.070 0.038 0.000 2.521 227 H HA 0.010 4.566 4.556 0.000 0.000 0.286 227 H C 1.686 177.071 175.328 0.094 0.000 1.034 227 H CA 1.063 57.141 56.048 0.049 0.000 1.278 227 H CB 0.124 29.896 29.762 0.015 0.000 1.386 227 H HN 0.319 nan 8.280 nan 0.000 0.567 228 A N 0.887 123.798 122.820 0.151 0.000 2.072 228 A HA -0.027 4.293 4.320 0.000 0.000 0.216 228 A C 2.291 179.942 177.584 0.111 0.000 1.156 228 A CA 0.456 52.569 52.037 0.128 0.000 0.701 228 A CB -0.005 19.045 19.000 0.082 0.000 0.816 228 A HN 0.242 nan 8.150 nan 0.000 0.458 229 R N -0.873 119.684 120.500 0.094 0.000 2.290 229 R HA 0.066 4.406 4.340 0.000 0.000 0.197 229 R C 1.384 177.749 176.300 0.107 0.000 0.913 229 R CA 0.157 56.303 56.100 0.076 0.000 1.040 229 R CB 0.088 30.412 30.300 0.041 0.000 0.992 229 R HN 0.370 nan 8.270 nan 0.000 0.500 230 Q N -0.268 119.648 119.800 0.192 0.000 2.364 230 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 230 Q C 1.238 177.410 176.000 0.287 0.000 0.970 230 Q CA 1.433 57.407 55.803 0.285 0.000 0.888 230 Q CB 0.476 29.445 28.738 0.384 0.000 0.951 230 Q HN 0.567 nan 8.270 nan 0.000 0.469 231 G N -2.062 106.836 108.800 0.164 0.000 2.370 231 G HA2 -0.105 3.855 3.960 0.000 0.000 0.174 231 G HA3 -0.105 3.855 3.960 0.000 0.000 0.174 231 G C -0.648 173.998 174.900 -0.424 0.000 1.002 231 G CA -0.688 44.249 45.100 -0.272 0.000 0.730 231 G HN 0.124 nan 8.290 nan 0.000 0.497 232 W N 0.897 122.212 121.300 0.025 0.000 2.499 232 W HA 0.592 5.252 4.660 0.000 0.000 0.320 232 W C 0.534 177.072 176.519 0.031 0.000 1.010 232 W CA -0.757 56.602 57.345 0.024 0.000 1.267 232 W CB 1.071 30.544 29.460 0.023 0.000 1.316 232 W HN 0.045 nan 8.180 nan 0.000 0.431 233 R N 1.079 121.685 120.500 0.176 0.000 2.119 233 R HA 0.129 4.469 4.340 0.000 0.000 0.202 233 R C 0.782 177.151 176.300 0.115 0.000 1.114 233 R CA 0.479 56.654 56.100 0.125 0.000 1.089 233 R CB 0.476 30.816 30.300 0.067 0.000 1.000 233 R HN 0.253 nan 8.270 nan 0.000 0.487 234 R N 1.307 121.869 120.500 0.102 0.000 2.881 234 R HA 0.374 4.714 4.340 0.000 0.000 0.331 234 R C -0.726 175.636 176.300 0.105 0.000 1.207 234 R CA -0.243 55.912 56.100 0.091 0.000 1.265 234 R CB 0.861 31.201 30.300 0.067 0.000 1.351 234 R HN -0.130 nan 8.270 nan 0.000 0.613 235 R N 1.471 122.054 120.500 0.139 0.000 2.575 235 R HA 0.412 4.752 4.340 0.000 0.000 0.293 235 R C 0.340 176.702 176.300 0.103 0.000 0.983 235 R CA -0.897 55.289 56.100 0.144 0.000 0.887 235 R CB 2.196 32.642 30.300 0.243 0.000 1.184 235 R HN 0.273 nan 8.270 nan 0.000 0.445 236 I N -0.690 119.917 120.570 0.061 0.000 2.993 236 I HA 0.139 4.309 4.170 0.000 0.000 0.286 236 I C 1.331 177.435 176.117 -0.022 0.000 1.215 236 I CA 0.098 61.407 61.300 0.015 0.000 1.393 236 I CB 0.646 38.644 38.000 -0.004 0.000 1.371 236 I HN 0.725 nan 8.210 nan 0.000 0.602 237 G N 4.288 113.052 108.800 -0.060 0.000 2.491 237 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 237 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 237 G C 0.522 175.357 174.900 -0.109 0.000 1.180 237 G CA 1.153 46.185 45.100 -0.113 0.000 0.774 237 G HN 1.012 nan 8.290 nan 0.000 0.562 238 N N -1.645 117.008 118.700 -0.078 0.000 2.708 238 N HA 0.227 4.968 4.740 0.000 0.000 0.257 238 N C -0.071 175.405 175.510 -0.055 0.000 1.373 238 N CA -0.741 52.267 53.050 -0.070 0.000 0.843 238 N CB 1.048 39.489 38.487 -0.076 0.000 1.503 238 N HN -0.008 nan 8.380 nan 0.000 0.504 239 L N -0.055 121.137 121.223 -0.051 0.000 2.612 239 L HA 0.365 4.705 4.340 0.000 0.000 0.230 239 L C 1.021 177.863 176.870 -0.046 0.000 1.140 239 L CA 0.405 55.216 54.840 -0.048 0.000 0.896 239 L CB -0.741 41.295 42.059 -0.039 0.000 1.065 239 L HN 0.942 nan 8.230 nan 0.000 0.447 240 G N -0.268 108.507 108.800 -0.042 0.000 2.359 240 G HA2 0.048 4.008 3.960 0.000 0.000 0.314 240 G HA3 0.048 4.008 3.960 0.000 0.000 0.314 240 G C -3.050 171.845 174.900 -0.007 0.000 1.364 240 G CA -0.958 44.127 45.100 -0.026 0.000 0.978 240 G HN -0.171 nan 8.290 nan 0.000 0.615 241 P HA 0.164 nan 4.420 nan 0.000 0.279 241 P C 0.459 177.840 177.300 0.134 0.000 1.282 241 P CA -0.448 62.695 63.100 0.071 0.000 0.788 241 P CB 0.880 32.620 31.700 0.067 0.000 1.139 242 W N 0.669 121.954 121.300 -0.026 0.000 2.355 242 W HA -0.020 4.640 4.660 0.000 0.000 0.309 242 W C -0.012 176.495 176.519 -0.019 0.000 1.206 242 W CA 1.323 58.655 57.345 -0.021 0.000 1.284 242 W CB -0.440 29.008 29.460 -0.020 0.000 1.145 242 W HN 0.299 nan 8.180 nan 0.000 0.502 243 N N 0.604 119.468 118.700 0.274 0.000 2.258 243 N HA 0.183 4.923 4.740 0.000 0.000 0.299 243 N C -2.546 173.008 175.510 0.074 0.000 1.047 243 N CA -1.120 52.014 53.050 0.140 0.000 0.814 243 N CB 2.217 40.738 38.487 0.057 0.000 1.413 243 N HN -0.240 nan 8.380 nan 0.000 0.478 244 P HA 0.063 nan 4.420 nan 0.000 0.264 244 P C -0.351 176.991 177.300 0.070 0.000 1.193 244 P CA -0.045 63.085 63.100 0.051 0.000 0.763 244 P CB 0.483 32.198 31.700 0.026 0.000 0.810 245 S N 4.007 119.758 115.700 0.086 0.000 4.053 245 S HA 0.099 4.569 4.470 0.000 0.000 0.184 245 S C 0.713 175.336 174.600 0.040 0.000 1.324 245 S CA -0.341 57.911 58.200 0.087 0.000 0.956 245 S CB -0.976 62.291 63.200 0.111 0.000 1.503 245 S HN 0.540 nan 8.310 nan 0.000 0.440 246 R N -1.912 118.603 120.500 0.024 0.000 2.728 246 R HA 0.504 4.844 4.340 0.000 0.000 0.274 246 R C -1.995 174.303 176.300 -0.004 0.000 1.032 246 R CA -1.033 55.072 56.100 0.007 0.000 0.866 246 R CB 0.610 30.915 30.300 0.008 0.000 1.263 246 R HN -0.006 nan 8.270 nan 0.000 0.475 247 V N 1.992 121.899 119.914 -0.012 0.000 2.383 247 V HA 0.367 4.487 4.120 0.000 0.000 0.275 247 V C 0.500 176.578 176.094 -0.027 0.000 1.036 247 V CA -0.574 61.712 62.300 -0.023 0.000 0.889 247 V CB 1.136 32.944 31.823 -0.026 0.000 0.985 247 V HN 0.535 nan 8.190 nan 0.000 0.459 248 R N 2.610 123.089 120.500 -0.036 0.000 2.438 248 R HA 0.123 4.463 4.340 0.000 0.000 0.287 248 R C 1.539 177.802 176.300 -0.062 0.000 1.077 248 R CA 0.387 56.461 56.100 -0.042 0.000 1.034 248 R CB 0.896 31.169 30.300 -0.045 0.000 0.993 248 R HN 0.925 nan 8.270 nan 0.000 0.459 249 S N 0.476 116.145 115.700 -0.052 0.000 2.537 249 S HA -0.138 4.332 4.470 0.000 0.000 0.240 249 S C 1.597 176.128 174.600 -0.115 0.000 0.981 249 S CA 1.428 59.592 58.200 -0.060 0.000 0.948 249 S CB -0.269 62.915 63.200 -0.027 0.000 0.759 249 S HN 0.816 nan 8.310 nan 0.000 0.531 250 T N 0.166 114.645 114.554 -0.125 0.000 3.067 250 T HA 0.153 4.503 4.350 0.000 0.000 0.261 250 T C 0.775 175.307 174.700 -0.280 0.000 1.110 250 T CA 0.286 62.279 62.100 -0.179 0.000 1.113 250 T CB -0.966 67.834 68.868 -0.114 0.000 0.917 250 T HN 0.585 nan 8.240 nan 0.000 0.499 251 V N 1.249 121.019 119.914 -0.240 0.000 2.555 251 V HA 0.421 4.541 4.120 0.000 0.000 0.286 251 V C -2.471 173.363 176.094 -0.433 0.000 1.044 251 V CA -2.525 59.616 62.300 -0.266 0.000 1.026 251 V CB 0.324 32.053 31.823 -0.157 0.000 0.981 251 V HN 0.116 nan 8.190 nan 0.000 0.480 252 P HA 0.195 nan 4.420 nan 0.000 0.264 252 P C -0.652 176.439 177.300 -0.348 0.000 1.229 252 P CA 0.394 62.980 63.100 -0.856 0.000 0.780 252 P CB 0.411 31.819 31.700 -0.486 0.000 0.808 253 Q N 0.874 120.547 119.800 -0.210 0.000 2.458 253 Q HA 0.256 4.596 4.340 0.000 0.000 0.282 253 Q C 0.068 176.228 176.000 0.266 0.000 1.106 253 Q CA -1.006 54.832 55.803 0.059 0.000 0.814 253 Q CB 1.988 30.740 28.738 0.023 0.000 1.425 253 Q HN 0.461 nan 8.270 nan 0.000 0.437 254 Q N 0.350 120.261 119.800 0.185 0.000 2.584 254 Q HA 0.401 4.741 4.340 0.000 0.000 0.235 254 Q C -0.322 175.778 176.000 0.167 0.000 1.079 254 Q CA 0.983 56.889 55.803 0.173 0.000 0.977 254 Q CB 0.601 29.403 28.738 0.106 0.000 1.293 254 Q HN 0.800 nan 8.270 nan 0.000 0.553 255 G N 1.082 109.958 108.800 0.127 0.000 2.352 255 G HA2 -0.057 3.903 3.960 0.000 0.000 0.283 255 G HA3 -0.057 3.903 3.960 0.000 0.000 0.283 255 G C -1.492 173.459 174.900 0.084 0.000 1.308 255 G CA -0.826 44.340 45.100 0.110 0.000 0.892 255 G HN 0.552 nan 8.290 nan 0.000 0.504 256 Q N 1.026 120.881 119.800 0.092 0.000 2.274 256 Q HA 0.413 4.753 4.340 0.000 0.000 0.280 256 Q C 0.228 176.296 176.000 0.113 0.000 1.047 256 Q CA 1.017 56.872 55.803 0.087 0.000 0.907 256 Q CB 0.607 29.417 28.738 0.120 0.000 1.171 256 Q HN 0.945 nan 8.270 nan 0.000 0.381 257 T N -0.102 114.463 114.554 0.019 0.000 2.879 257 T HA 0.725 5.075 4.350 0.000 0.000 0.290 257 T C 0.093 174.676 174.700 -0.196 0.000 0.993 257 T CA 0.052 62.138 62.100 -0.023 0.000 0.975 257 T CB 1.676 70.507 68.868 -0.061 0.000 0.981 257 T HN 0.820 nan 8.240 nan 0.000 0.439 258 G N 1.929 110.431 108.800 -0.497 0.000 2.712 258 G HA2 0.200 4.160 3.960 0.000 0.000 0.683 258 G HA3 0.200 4.160 3.960 0.000 0.000 0.683 258 G C -0.358 174.138 174.900 -0.673 0.000 1.320 258 G CA -0.076 44.712 45.100 -0.519 0.000 0.847 258 G HN 2.095 nan 8.290 nan 0.000 0.553 259 Y N -0.083 119.939 120.300 -0.464 0.000 3.234 259 Y HA -0.226 4.324 4.550 0.000 0.000 0.207 259 Y C 0.549 176.303 175.900 -0.243 0.000 1.316 259 Y CA 1.922 59.852 58.100 -0.283 0.000 1.309 259 Y CB -1.725 36.622 38.460 -0.188 0.000 1.408 259 Y HN 0.912 nan 8.280 nan 0.000 0.544 260 H N -0.547 118.461 119.070 -0.103 0.000 2.731 260 H HA 0.461 5.017 4.556 0.000 0.000 0.368 260 H C -0.266 174.971 175.328 -0.151 0.000 1.168 260 H CA -0.845 55.146 56.048 -0.094 0.000 1.181 260 H CB 1.213 30.949 29.762 -0.043 0.000 1.743 260 H HN 0.349 nan 8.280 nan 0.000 0.547 261 Q N 2.022 121.831 119.800 0.014 0.000 2.261 261 Q HA 0.270 4.610 4.340 0.000 0.000 0.252 261 Q C -0.812 175.178 176.000 -0.016 0.000 0.915 261 Q CA -0.764 54.995 55.803 -0.072 0.000 0.915 261 Q CB 0.607 29.282 28.738 -0.106 0.000 1.204 261 Q HN 0.452 nan 8.270 nan 0.000 0.421 262 R N 2.601 123.069 120.500 -0.054 0.000 2.575 262 R HA 0.378 4.718 4.340 0.000 0.000 0.293 262 R C -1.301 174.968 176.300 -0.052 0.000 0.983 262 R CA -0.604 55.496 56.100 -0.001 0.000 0.887 262 R CB 2.243 32.537 30.300 -0.009 0.000 1.184 262 R HN 0.618 nan 8.270 nan 0.000 0.445 263 T N 2.250 116.798 114.554 -0.010 0.000 2.853 263 T HA 0.233 4.583 4.350 0.000 0.000 0.317 263 T C -0.112 174.604 174.700 0.026 0.000 1.059 263 T CA -0.407 61.683 62.100 -0.016 0.000 0.954 263 T CB 0.818 69.689 68.868 0.005 0.000 0.994 263 T HN 0.305 nan 8.240 nan 0.000 0.479 264 E N 3.172 123.376 120.200 0.007 0.000 2.130 264 E HA 0.293 4.643 4.350 0.000 0.000 0.284 264 E C -0.443 176.175 176.600 0.030 0.000 1.018 264 E CA -0.726 55.683 56.400 0.015 0.000 0.817 264 E CB 0.489 30.182 29.700 -0.012 0.000 1.078 264 E HN 0.304 nan 8.360 nan 0.000 0.396 265 L N 3.822 125.065 121.223 0.032 0.000 2.464 265 L HA 0.078 4.418 4.340 0.000 0.000 0.264 265 L C 0.234 177.115 176.870 0.018 0.000 1.199 265 L CA 0.116 54.974 54.840 0.029 0.000 0.818 265 L CB 0.200 42.267 42.059 0.014 0.000 1.102 265 L HN 0.580 nan 8.230 nan 0.000 0.473 266 N N 1.303 120.015 118.700 0.020 0.000 2.650 266 N HA -0.202 4.538 4.740 0.000 0.000 0.272 266 N C -0.838 174.718 175.510 0.076 0.000 1.058 266 N CA 0.728 53.772 53.050 -0.011 0.000 0.765 266 N CB -0.822 37.549 38.487 -0.193 0.000 0.902 266 N HN 0.399 nan 8.380 nan 0.000 0.551 267 K N 1.278 121.783 120.400 0.174 0.000 2.263 267 K HA 0.230 4.550 4.320 0.000 0.000 0.272 267 K C 0.667 177.435 176.600 0.281 0.000 1.033 267 K CA -0.511 55.885 56.287 0.183 0.000 0.884 267 K CB 1.870 34.435 32.500 0.108 0.000 1.107 267 K HN 0.271 nan 8.250 nan 0.000 0.460 268 R N 3.592 124.277 120.500 0.309 0.000 2.442 268 R HA 0.148 4.488 4.340 0.000 0.000 0.291 268 R C -0.248 176.067 176.300 0.025 0.000 1.069 268 R CA -0.263 55.920 56.100 0.139 0.000 1.022 268 R CB 0.359 30.741 30.300 0.137 0.000 0.976 268 R HN 0.492 nan 8.270 nan 0.000 0.443 269 L N 7.025 128.211 121.223 -0.063 0.000 2.312 269 L HA 0.096 4.436 4.340 0.000 0.000 0.287 269 L C 1.236 178.069 176.870 -0.061 0.000 1.091 269 L CA -0.558 54.244 54.840 -0.064 0.000 0.846 269 L CB 0.825 42.813 42.059 -0.120 0.000 1.219 269 L HN 0.724 nan 8.230 nan 0.000 0.439 270 I N 1.199 121.758 120.570 -0.019 0.000 2.315 270 I HA -0.055 4.115 4.170 0.000 0.000 0.248 270 I C 0.658 176.771 176.117 -0.007 0.000 1.117 270 I CA 1.296 62.592 61.300 -0.006 0.000 1.404 270 I CB -0.605 37.408 38.000 0.023 0.000 1.071 270 I HN 0.671 nan 8.210 nan 0.000 0.419 271 D N -1.031 119.368 120.400 -0.001 0.000 2.745 271 D HA 0.376 5.016 4.640 0.000 0.000 0.221 271 D C -1.213 175.058 176.300 -0.048 0.000 1.237 271 D CA -0.379 53.616 54.000 -0.008 0.000 0.781 271 D CB 1.441 42.271 40.800 0.051 0.000 1.575 271 D HN -0.083 nan 8.370 nan 0.000 0.482 272 I N 2.728 123.217 120.570 -0.135 0.000 2.410 272 I HA 0.755 4.925 4.170 0.000 0.000 0.286 272 I C 0.792 176.682 176.117 -0.378 0.000 1.009 272 I CA -0.425 60.723 61.300 -0.253 0.000 1.111 272 I CB 1.692 39.566 38.000 -0.210 0.000 1.262 272 I HN 0.442 nan 8.210 nan 0.000 0.443 273 G N 4.585 112.908 108.800 -0.795 0.000 3.058 273 G HA2 0.703 4.663 3.960 0.000 0.000 0.282 273 G HA3 0.703 4.663 3.960 0.000 0.000 0.282 273 G C -1.668 172.729 174.900 -0.839 0.000 1.248 273 G CA -0.298 44.319 45.100 -0.805 0.000 0.822 273 G HN 0.536 nan 8.290 nan 0.000 0.579 274 E N -1.759 118.168 120.200 -0.455 0.000 2.378 274 E HA 0.498 4.848 4.350 0.000 0.000 0.283 274 E C -0.080 176.614 176.600 0.156 0.000 0.979 274 E CA 0.205 56.552 56.400 -0.089 0.000 0.795 274 E CB 1.518 31.177 29.700 -0.069 0.000 1.221 274 E HN 1.826 nan 8.360 nan 0.000 0.428 275 G N 3.192 112.138 108.800 0.243 0.000 2.395 275 G HA2 -0.113 3.847 3.960 0.000 0.000 0.201 275 G HA3 -0.113 3.847 3.960 0.000 0.000 0.201 275 G C -0.691 174.327 174.900 0.196 0.000 1.206 275 G CA 0.168 45.383 45.100 0.192 0.000 1.210 275 G HN 0.702 nan 8.290 nan 0.000 0.557 276 D N -0.282 120.191 120.400 0.121 0.000 2.599 276 D HA 0.324 4.964 4.640 0.000 0.000 0.249 276 D C 1.099 177.389 176.300 -0.016 0.000 1.313 276 D CA 0.418 54.445 54.000 0.045 0.000 0.815 276 D CB 0.469 41.291 40.800 0.036 0.000 1.077 276 D HN 0.397 nan 8.370 nan 0.000 0.492 277 E N 1.327 121.533 120.200 0.009 0.000 2.130 277 E HA -0.091 4.259 4.350 0.000 0.000 0.196 277 E C -0.674 175.834 176.600 -0.152 0.000 0.998 277 E CA 1.621 58.001 56.400 -0.032 0.000 0.806 277 E CB -0.754 28.990 29.700 0.072 0.000 0.738 277 E HN 0.407 nan 8.360 nan 0.000 0.459 278 P HA 0.071 nan 4.420 nan 0.000 0.257 278 P C -0.378 176.851 177.300 -0.118 0.000 1.241 278 P CA 0.382 63.321 63.100 -0.268 0.000 0.816 278 P CB 0.396 31.802 31.700 -0.490 0.000 1.150 279 T N 0.965 115.459 114.554 -0.101 0.000 2.906 279 T HA 0.146 4.496 4.350 0.000 0.000 0.320 279 T C 0.550 175.027 174.700 -0.372 0.000 1.088 279 T CA 0.218 62.230 62.100 -0.147 0.000 1.120 279 T CB 0.854 69.686 68.868 -0.060 0.000 1.000 279 T HN -0.220 nan 8.240 nan 0.000 0.550 280 V N 2.320 121.800 119.914 -0.723 0.000 2.713 280 V HA 0.216 4.336 4.120 0.000 0.000 0.307 280 V C 0.195 176.090 176.094 -0.331 0.000 1.052 280 V CA -0.952 61.011 62.300 -0.562 0.000 0.967 280 V CB 1.724 33.069 31.823 -0.797 0.000 1.019 280 V HN 0.816 nan 8.190 nan 0.000 0.459 281 D N 2.571 122.847 120.400 -0.206 0.000 2.425 281 D HA 0.386 5.026 4.640 0.000 0.000 0.247 281 D C 1.117 177.351 176.300 -0.110 0.000 1.147 281 D CA 1.572 55.498 54.000 -0.124 0.000 0.879 281 D CB 1.081 41.834 40.800 -0.079 0.000 1.179 281 D HN 0.958 nan 8.370 nan 0.000 0.456 282 G N 1.471 110.223 108.800 -0.079 0.000 2.225 282 G HA2 -0.032 3.928 3.960 0.000 0.000 0.254 282 G HA3 -0.032 3.928 3.960 0.000 0.000 0.254 282 G C 0.670 175.540 174.900 -0.051 0.000 0.988 282 G CA 0.240 45.309 45.100 -0.053 0.000 0.625 282 G HN 1.371 nan 8.290 nan 0.000 0.527 283 G N -1.367 107.374 108.800 -0.098 0.000 2.692 283 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 283 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 283 G C -0.221 174.642 174.900 -0.062 0.000 1.243 283 G CA -0.180 44.880 45.100 -0.067 0.000 0.782 283 G HN 1.224 nan 8.290 nan 0.000 0.625 284 F N 0.270 120.272 119.950 0.087 0.000 2.578 284 F HA 0.292 4.819 4.527 0.000 0.000 0.381 284 F C 1.687 177.552 175.800 0.108 0.000 1.069 284 F CA 0.014 58.071 58.000 0.095 0.000 1.231 284 F CB 0.858 39.943 39.000 0.141 0.000 1.086 284 F HN 0.379 nan 8.300 nan 0.000 0.564 285 V N 5.747 125.803 119.914 0.237 0.000 2.557 285 V HA -0.126 3.994 4.120 0.000 0.000 0.301 285 V C 0.816 177.017 176.094 0.179 0.000 1.026 285 V CA -0.038 62.356 62.300 0.157 0.000 1.137 285 V CB -0.183 31.704 31.823 0.106 0.000 0.917 285 V HN 0.965 nan 8.190 nan 0.000 0.484 286 N N 2.415 121.199 118.700 0.141 0.000 2.741 286 N HA -0.250 4.490 4.740 0.000 0.000 0.251 286 N C -0.089 175.542 175.510 0.201 0.000 1.112 286 N CA 1.735 54.863 53.050 0.129 0.000 0.750 286 N CB -0.780 37.768 38.487 0.102 0.000 1.119 286 N HN 0.923 nan 8.380 nan 0.000 0.561 287 Y N -0.975 119.373 120.300 0.079 0.000 3.274 287 Y HA 0.515 5.065 4.550 0.000 0.000 0.174 287 Y C 1.369 177.317 175.900 0.081 0.000 0.880 287 Y CA 1.662 59.806 58.100 0.074 0.000 1.793 287 Y CB 0.364 38.877 38.460 0.087 0.000 1.409 287 Y HN 0.110 nan 8.280 nan 0.000 0.368 288 G N 0.364 109.262 108.800 0.163 0.000 2.373 288 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 288 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 288 G C -1.686 173.351 174.900 0.228 0.000 1.304 288 G CA -0.797 44.326 45.100 0.039 0.000 0.948 288 G HN 0.149 nan 8.290 nan 0.000 0.474 289 E N -0.710 119.570 120.200 0.133 0.000 2.195 289 E HA 0.569 4.919 4.350 0.000 0.000 0.271 289 E C -0.844 175.883 176.600 0.212 0.000 0.923 289 E CA -0.795 55.706 56.400 0.169 0.000 0.790 289 E CB 2.909 32.649 29.700 0.067 0.000 1.155 289 E HN 0.303 nan 8.360 nan 0.000 0.402 290 V N 2.386 122.459 119.914 0.265 0.000 2.407 290 V HA 0.242 4.362 4.120 0.000 0.000 0.278 290 V C -0.558 175.622 176.094 0.144 0.000 1.037 290 V CA -0.251 62.188 62.300 0.232 0.000 0.900 290 V CB 1.343 33.319 31.823 0.257 0.000 0.983 290 V HN 0.690 nan 8.190 nan 0.000 0.459 291 D N 3.156 123.641 120.400 0.141 0.000 2.584 291 D HA 0.569 5.209 4.640 0.000 0.000 0.238 291 D C -0.082 176.297 176.300 0.132 0.000 1.302 291 D CA 0.713 54.785 54.000 0.120 0.000 0.884 291 D CB 0.722 41.572 40.800 0.082 0.000 1.456 291 D HN 0.858 nan 8.370 nan 0.000 0.528 292 G N 1.597 110.505 108.800 0.181 0.000 2.344 292 G HA2 0.257 4.217 3.960 0.000 0.000 0.282 292 G HA3 0.257 4.217 3.960 0.000 0.000 0.282 292 G C -2.959 172.057 174.900 0.193 0.000 1.281 292 G CA -0.811 44.382 45.100 0.155 0.000 0.877 292 G HN 0.073 nan 8.290 nan 0.000 0.494 293 P HA 0.368 nan 4.420 nan 0.000 0.261 293 P C -1.065 176.311 177.300 0.125 0.000 1.203 293 P CA 0.541 63.667 63.100 0.043 0.000 0.767 293 P CB -0.208 31.518 31.700 0.042 0.000 0.785 294 Y N 0.571 120.883 120.300 0.021 0.000 2.669 294 Y HA 0.873 5.423 4.550 0.000 0.000 0.335 294 Y C -0.786 175.095 175.900 -0.032 0.000 1.116 294 Y CA -1.185 56.925 58.100 0.015 0.000 1.081 294 Y CB 0.837 39.314 38.460 0.028 0.000 1.297 294 Y HN 0.106 nan 8.280 nan 0.000 0.484 295 T N 2.378 117.076 114.554 0.240 0.000 2.916 295 T HA 0.540 4.890 4.350 0.000 0.000 0.305 295 T C -1.283 173.532 174.700 0.192 0.000 1.119 295 T CA -0.689 61.461 62.100 0.084 0.000 1.008 295 T CB 1.399 70.192 68.868 -0.123 0.000 1.129 295 T HN 0.652 nan 8.240 nan 0.000 0.480 296 L N 2.666 123.971 121.223 0.138 0.000 2.295 296 L HA 0.551 4.891 4.340 0.000 0.000 0.281 296 L C -0.542 176.368 176.870 0.066 0.000 1.018 296 L CA -0.971 53.933 54.840 0.106 0.000 0.841 296 L CB 1.336 43.462 42.059 0.113 0.000 1.218 296 L HN 0.337 nan 8.230 nan 0.000 0.424 297 V N 3.601 123.560 119.914 0.075 0.000 2.432 297 V HA 0.142 4.262 4.120 0.000 0.000 0.275 297 V C 0.539 176.668 176.094 0.059 0.000 1.043 297 V CA -0.696 61.653 62.300 0.081 0.000 0.925 297 V CB 1.573 33.466 31.823 0.116 0.000 0.985 297 V HN 0.629 nan 8.190 nan 0.000 0.466 298 K N 4.438 124.876 120.400 0.064 0.000 2.419 298 K HA 0.406 4.726 4.320 0.000 0.000 0.282 298 K C 0.783 177.416 176.600 0.055 0.000 1.056 298 K CA 1.125 57.451 56.287 0.063 0.000 1.035 298 K CB -0.286 32.264 32.500 0.083 0.000 0.921 298 K HN 1.095 nan 8.250 nan 0.000 0.472 299 G N 2.627 111.453 108.800 0.044 0.000 2.542 299 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 299 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 299 G C -0.510 174.398 174.900 0.013 0.000 1.286 299 G CA -0.219 44.899 45.100 0.030 0.000 0.904 299 G HN 0.878 nan 8.290 nan 0.000 0.577 300 S N -1.484 114.216 115.700 0.001 0.000 2.669 300 S HA 0.770 5.240 4.470 0.000 0.000 0.270 300 S C -0.251 174.330 174.600 -0.032 0.000 1.225 300 S CA -0.054 58.135 58.200 -0.019 0.000 0.991 300 S CB 2.143 65.329 63.200 -0.024 0.000 0.987 300 S HN 1.733 nan 8.310 nan 0.000 0.552 301 V N 2.408 122.289 119.914 -0.054 0.000 2.733 301 V HA 0.452 4.572 4.120 0.000 0.000 0.306 301 V C -2.385 173.653 176.094 -0.093 0.000 1.084 301 V CA -1.798 60.453 62.300 -0.082 0.000 0.905 301 V CB 2.086 33.849 31.823 -0.100 0.000 1.010 301 V HN 0.918 nan 8.190 nan 0.000 0.424 302 P HA 0.300 nan 4.420 nan 0.000 0.266 302 P C 0.225 177.457 177.300 -0.113 0.000 1.193 302 P CA 1.139 64.176 63.100 -0.106 0.000 0.770 302 P CB 0.616 32.247 31.700 -0.115 0.000 0.836 303 G N 2.247 110.987 108.800 -0.099 0.000 2.699 303 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 303 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 303 G C -3.169 171.696 174.900 -0.059 0.000 1.301 303 G CA -0.687 44.362 45.100 -0.085 0.000 0.816 303 G HN 0.608 nan 8.290 nan 0.000 0.595 304 P HA 0.381 nan 4.420 nan 0.000 0.284 304 P C -0.654 176.641 177.300 -0.008 0.000 1.287 304 P CA -0.616 62.477 63.100 -0.012 0.000 0.824 304 P CB 0.913 32.624 31.700 0.018 0.000 1.180 305 D N 0.873 121.270 120.400 -0.005 0.000 2.488 305 D HA -0.003 4.637 4.640 0.000 0.000 0.238 305 D C 0.800 177.176 176.300 0.126 0.000 1.138 305 D CA 0.665 54.658 54.000 -0.011 0.000 0.873 305 D CB 0.256 41.066 40.800 0.017 0.000 1.183 305 D HN 0.446 nan 8.370 nan 0.000 0.458 306 K N -0.544 119.976 120.400 0.200 0.000 3.604 306 K HA -0.189 4.131 4.320 0.000 0.000 0.271 306 K C 0.633 177.401 176.600 0.280 0.000 1.180 306 K CA 0.649 57.118 56.287 0.305 0.000 1.017 306 K CB -0.715 31.910 32.500 0.209 0.000 1.292 306 K HN 0.370 nan 8.250 nan 0.000 0.501 307 R N 1.768 122.377 120.500 0.183 0.000 2.441 307 R HA 0.264 4.604 4.340 0.000 0.000 0.284 307 R C -0.304 176.074 176.300 0.131 0.000 1.070 307 R CA -0.380 55.811 56.100 0.152 0.000 1.047 307 R CB 0.514 30.836 30.300 0.037 0.000 1.016 307 R HN 0.139 nan 8.270 nan 0.000 0.477 308 L N 6.146 127.413 121.223 0.075 0.000 2.500 308 L HA 0.117 4.457 4.340 0.000 0.000 0.272 308 L C -0.515 176.215 176.870 -0.233 0.000 1.149 308 L CA -0.029 54.668 54.840 -0.238 0.000 0.897 308 L CB 0.711 42.644 42.059 -0.210 0.000 1.178 308 L HN 0.387 nan 8.230 nan 0.000 0.473 309 V N 3.389 123.135 119.914 -0.279 0.000 2.732 309 V HA 0.702 4.822 4.120 0.000 0.000 0.310 309 V C -0.065 175.831 176.094 -0.329 0.000 1.053 309 V CA -0.926 61.188 62.300 -0.309 0.000 0.957 309 V CB 1.716 33.330 31.823 -0.349 0.000 1.018 309 V HN 0.767 nan 8.190 nan 0.000 0.452 310 R N 2.040 122.332 120.500 -0.346 0.000 2.711 310 R HA 0.651 4.991 4.340 0.000 0.000 0.284 310 R C -1.675 174.586 176.300 -0.065 0.000 0.968 310 R CA -0.383 55.656 56.100 -0.103 0.000 0.924 310 R CB 2.222 32.492 30.300 -0.050 0.000 1.162 310 R HN 0.752 nan 8.270 nan 0.000 0.465 311 F N 1.307 121.477 119.950 0.365 0.000 2.492 311 F HA 0.561 5.088 4.527 0.000 0.000 0.327 311 F C 0.648 176.662 175.800 0.357 0.000 1.079 311 F CA -0.692 57.471 58.000 0.272 0.000 0.967 311 F CB 1.532 40.536 39.000 0.008 0.000 1.169 311 F HN 0.158 nan 8.300 nan 0.000 0.472 312 R N 2.649 123.392 120.500 0.404 0.000 2.566 312 R HA 0.435 4.775 4.340 0.000 0.000 0.271 312 R C -3.485 173.030 176.300 0.358 0.000 1.071 312 R CA -1.977 54.246 56.100 0.205 0.000 0.915 312 R CB 2.483 32.405 30.300 -0.629 0.000 1.228 312 R HN 0.255 nan 8.270 nan 0.000 0.449 313 P HA 0.044 nan 4.420 nan 0.000 0.267 313 P C -0.646 176.767 177.300 0.187 0.000 1.209 313 P CA 0.194 63.492 63.100 0.331 0.000 0.763 313 P CB 0.803 32.587 31.700 0.140 0.000 0.816 314 A N 3.872 126.812 122.820 0.199 0.000 2.583 314 A HA -0.020 4.300 4.320 0.000 0.000 0.249 314 A C 1.523 179.156 177.584 0.081 0.000 1.035 314 A CA 0.426 52.542 52.037 0.132 0.000 0.777 314 A CB -0.574 18.524 19.000 0.163 0.000 0.942 314 A HN 0.584 nan 8.150 nan 0.000 0.516 315 V N 1.305 121.243 119.914 0.041 0.000 2.951 315 V HA 0.102 4.222 4.120 0.000 0.000 0.255 315 V C 0.920 177.026 176.094 0.019 0.000 1.088 315 V CA 1.420 63.735 62.300 0.025 0.000 1.109 315 V CB -0.874 30.948 31.823 -0.001 0.000 0.724 315 V HN 0.928 nan 8.190 nan 0.000 0.471 316 R N 0.083 120.592 120.500 0.015 0.000 2.687 316 R HA 0.557 4.897 4.340 0.000 0.000 0.264 316 R C -3.257 173.035 176.300 -0.014 0.000 1.715 316 R CA -1.425 54.676 56.100 0.001 0.000 1.633 316 R CB 0.165 30.460 30.300 -0.007 0.000 1.353 316 R HN 0.269 nan 8.270 nan 0.000 0.653 317 P HA 0.267 nan 4.420 nan 0.000 0.277 317 P C -0.336 176.923 177.300 -0.069 0.000 1.240 317 P CA -0.573 62.497 63.100 -0.049 0.000 0.798 317 P CB 0.937 32.665 31.700 0.047 0.000 0.979 318 N N -0.163 118.451 118.700 -0.144 0.000 2.482 318 N HA 0.044 4.784 4.740 0.000 0.000 0.179 318 N C -0.005 175.465 175.510 -0.067 0.000 1.039 318 N CA 0.889 53.881 53.050 -0.098 0.000 0.884 318 N CB 0.014 38.433 38.487 -0.113 0.000 1.113 318 N HN 0.442 nan 8.380 nan 0.000 0.440 319 D N 0.512 120.851 120.400 -0.103 0.000 2.387 319 D HA 0.173 4.813 4.640 0.000 0.000 0.255 319 D C -0.033 176.356 176.300 0.149 0.000 1.081 319 D CA -0.266 53.752 54.000 0.030 0.000 0.994 319 D CB 1.078 41.922 40.800 0.074 0.000 1.127 319 D HN -0.135 nan 8.370 nan 0.000 0.513 320 Q N 0.499 120.390 119.800 0.151 0.000 2.243 320 Q HA 0.346 4.686 4.340 0.000 0.000 0.252 320 Q C -2.531 173.568 176.000 0.165 0.000 0.909 320 Q CA -1.574 54.310 55.803 0.135 0.000 0.922 320 Q CB 1.088 29.872 28.738 0.077 0.000 1.215 320 Q HN -0.018 nan 8.270 nan 0.000 0.427 321 P HA 0.091 nan 4.420 nan 0.000 0.263 321 P C -1.185 176.111 177.300 -0.007 0.000 1.195 321 P CA 0.195 63.304 63.100 0.016 0.000 0.762 321 P CB 0.521 32.221 31.700 0.002 0.000 0.799 322 R N 3.277 123.749 120.500 -0.045 0.000 2.423 322 R HA 0.310 4.650 4.340 0.000 0.000 0.293 322 R C -0.066 176.199 176.300 -0.057 0.000 1.196 322 R CA -0.407 55.676 56.100 -0.028 0.000 1.262 322 R CB 0.075 30.373 30.300 -0.004 0.000 1.116 322 R HN 0.451 nan 8.270 nan 0.000 0.566 323 L N 1.934 123.129 121.223 -0.048 0.000 2.499 323 L HA 0.008 4.348 4.340 0.000 0.000 0.281 323 L C 0.097 176.942 176.870 -0.041 0.000 1.234 323 L CA 0.133 54.942 54.840 -0.051 0.000 0.839 323 L CB 0.136 42.172 42.059 -0.038 0.000 1.104 323 L HN 0.672 nan 8.230 nan 0.000 0.500 324 D N 0.553 120.926 120.400 -0.044 0.000 3.060 324 D HA -0.141 4.499 4.640 0.000 0.000 0.209 324 D C -2.343 173.944 176.300 -0.022 0.000 1.232 324 D CA 0.005 53.986 54.000 -0.033 0.000 0.841 324 D CB -0.895 39.889 40.800 -0.028 0.000 0.863 324 D HN 0.345 nan 8.370 nan 0.000 0.389 325 P HA 0.037 nan 4.420 nan 0.000 0.269 325 P C -0.194 177.108 177.300 0.004 0.000 1.215 325 P CA -0.223 62.873 63.100 -0.007 0.000 0.780 325 P CB 0.637 32.333 31.700 -0.006 0.000 0.898 326 E N 1.464 121.671 120.200 0.012 0.000 2.105 326 E HA 0.191 4.541 4.350 0.000 0.000 0.285 326 E C -0.952 175.666 176.600 0.030 0.000 1.055 326 E CA -0.489 55.923 56.400 0.019 0.000 0.843 326 E CB 0.348 30.061 29.700 0.020 0.000 1.067 326 E HN 0.105 nan 8.360 nan 0.000 0.398 327 V N 7.382 127.315 119.914 0.032 0.000 2.339 327 V HA 0.124 4.244 4.120 0.000 0.000 0.261 327 V C 1.406 177.535 176.094 0.059 0.000 1.058 327 V CA -0.443 61.882 62.300 0.042 0.000 0.897 327 V CB 0.626 32.469 31.823 0.033 0.000 1.052 327 V HN 0.682 nan 8.190 nan 0.000 0.480 328 R N 2.642 123.190 120.500 0.080 0.000 2.073 328 R HA 0.022 4.362 4.340 0.000 0.000 0.229 328 R C 0.073 176.484 176.300 0.186 0.000 1.120 328 R CA 1.195 57.359 56.100 0.106 0.000 0.967 328 R CB 0.107 30.465 30.300 0.097 0.000 0.862 328 R HN 0.624 nan 8.270 nan 0.000 0.436 329 Y N -0.803 119.506 120.300 0.015 0.000 2.534 329 Y HA 0.362 4.912 4.550 0.000 0.000 0.345 329 Y C -1.447 174.443 175.900 -0.017 0.000 1.031 329 Y CA -1.350 56.751 58.100 0.002 0.000 1.022 329 Y CB 1.886 40.350 38.460 0.007 0.000 1.292 329 Y HN -0.334 nan 8.280 nan 0.000 0.459 330 V N 4.570 123.991 119.914 -0.822 0.000 2.443 330 V HA 0.343 4.463 4.120 0.000 0.000 0.293 330 V C -0.180 175.225 176.094 -1.149 0.000 1.021 330 V CA -0.859 61.014 62.300 -0.712 0.000 0.848 330 V CB 1.485 33.098 31.823 -0.350 0.000 0.998 330 V HN 0.829 nan 8.190 nan 0.000 0.424 331 S N 3.792 118.911 115.700 -0.969 0.000 2.562 331 S HA 0.237 4.707 4.470 0.000 0.000 0.281 331 S C 0.874 175.227 174.600 -0.411 0.000 1.333 331 S CA -0.194 57.573 58.200 -0.722 0.000 1.052 331 S CB 0.260 62.950 63.200 -0.849 0.000 0.884 331 S HN 0.783 nan 8.310 nan 0.000 0.506 332 N N 2.129 120.683 118.700 -0.243 0.000 2.159 332 N HA 0.058 4.798 4.740 0.000 0.000 0.217 332 N C -0.215 175.215 175.510 -0.133 0.000 1.223 332 N CA -0.144 52.793 53.050 -0.188 0.000 0.896 332 N CB 0.351 38.757 38.487 -0.135 0.000 1.064 332 N HN 0.765 nan 8.380 nan 0.000 0.518 333 E N 1.862 122.017 120.200 -0.075 0.000 2.529 333 E HA -0.049 4.301 4.350 0.000 0.000 0.259 333 E C -0.002 176.561 176.600 -0.061 0.000 0.966 333 E CA 0.150 56.534 56.400 -0.027 0.000 0.937 333 E CB 0.588 30.313 29.700 0.042 0.000 0.923 333 E HN -0.015 nan 8.360 nan 0.000 0.468 334 S N 3.664 119.332 115.700 -0.054 0.000 2.558 334 S HA -0.061 4.409 4.470 0.000 0.000 0.293 334 S C 0.675 175.251 174.600 -0.041 0.000 1.292 334 S CA -0.301 57.860 58.200 -0.066 0.000 1.063 334 S CB 0.270 63.446 63.200 -0.041 0.000 0.831 334 S HN 0.561 nan 8.310 nan 0.000 0.499 335 N N 3.283 121.952 118.700 -0.053 0.000 2.449 335 N HA 0.073 4.813 4.740 0.000 0.000 0.191 335 N C -0.400 175.116 175.510 0.010 0.000 1.161 335 N CA 0.392 53.438 53.050 -0.005 0.000 0.863 335 N CB 0.138 38.634 38.487 0.014 0.000 0.980 335 N HN 0.663 nan 8.380 nan 0.000 0.458 336 Q N -0.168 119.632 119.800 -0.000 0.000 2.348 336 Q HA 0.616 4.956 4.340 0.000 0.000 0.265 336 Q C 0.208 176.211 176.000 0.006 0.000 0.998 336 Q CA -0.679 55.127 55.803 0.006 0.000 0.831 336 Q CB 2.014 30.753 28.738 0.001 0.000 1.251 336 Q HN 0.195 nan 8.270 nan 0.000 0.456 337 G N 0.000 108.806 108.800 0.010 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.106 45.100 0.010 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925