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 1yjn_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 0.255 120.053 119.800 -0.002 0.000 2.667 2 Q HA -0.091 4.249 4.340 0.000 0.000 0.210 2 Q C -2.268 173.731 176.000 -0.002 0.000 1.417 2 Q CA 0.179 55.980 55.803 -0.004 0.000 0.607 2 Q CB -0.800 27.933 28.738 -0.007 0.000 0.739 2 Q HN 0.256 nan 8.270 nan 0.000 0.315 3 P HA 0.098 nan 4.420 nan 0.000 0.270 3 P C -0.302 176.999 177.300 0.000 0.000 1.223 3 P CA -0.074 63.027 63.100 0.001 0.000 0.785 3 P CB 0.656 32.358 31.700 0.003 0.000 0.923 4 S N 1.450 117.151 115.700 0.001 0.000 2.624 4 S HA 0.500 4.970 4.470 0.000 0.000 0.263 4 S C 0.095 174.697 174.600 0.004 0.000 1.287 4 S CA -0.358 57.843 58.200 0.002 0.000 0.990 4 S CB 0.367 63.569 63.200 0.002 0.000 0.950 4 S HN 0.527 nan 8.310 nan 0.000 0.561 5 R N 0.830 121.333 120.500 0.005 0.000 2.979 5 R HA 0.242 4.582 4.340 0.000 0.000 0.245 5 R C -3.396 172.910 176.300 0.010 0.000 1.104 5 R CA -1.048 55.057 56.100 0.008 0.000 1.056 5 R CB 0.264 30.569 30.300 0.007 0.000 1.265 5 R HN 0.491 nan 8.270 nan 0.000 0.470 6 P HA 0.191 nan 4.420 nan 0.000 0.269 6 P C -0.857 176.457 177.300 0.024 0.000 1.215 6 P CA -0.433 62.680 63.100 0.021 0.000 0.780 6 P CB 0.445 32.163 31.700 0.029 0.000 0.898 7 R N 1.020 121.534 120.500 0.024 0.000 2.784 7 R HA 0.254 4.594 4.340 0.000 0.000 0.266 7 R C -0.155 176.175 176.300 0.051 0.000 1.044 7 R CA -0.188 55.925 56.100 0.021 0.000 1.151 7 R CB -0.163 30.140 30.300 0.005 0.000 1.037 7 R HN 0.143 nan 8.270 nan 0.000 0.478 8 K N 1.773 122.204 120.400 0.052 0.000 2.338 8 K HA 0.332 4.652 4.320 0.000 0.000 0.290 8 K C 0.456 177.196 176.600 0.233 0.000 1.069 8 K CA 0.805 57.160 56.287 0.114 0.000 0.941 8 K CB 0.386 32.947 32.500 0.101 0.000 1.023 8 K HN 0.925 nan 8.250 nan 0.000 0.477 9 G N 1.495 110.444 108.800 0.247 0.000 2.781 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.683 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.683 9 G C -0.578 174.518 174.900 0.327 0.000 1.390 9 G CA -0.347 44.961 45.100 0.347 0.000 0.850 9 G HN 0.576 nan 8.290 nan 0.000 0.557 10 S N -0.886 115.005 115.700 0.319 0.000 2.565 10 S HA 0.626 5.096 4.470 0.000 0.000 0.290 10 S C 0.930 175.763 174.600 0.388 0.000 1.150 10 S CA -0.823 57.564 58.200 0.312 0.000 1.058 10 S CB 1.135 64.544 63.200 0.348 0.000 1.032 10 S HN 0.941 nan 8.310 nan 0.000 0.510 11 L N 4.777 126.155 121.223 0.259 0.000 2.653 11 L HA 0.340 4.680 4.340 0.000 0.000 0.231 11 L C 1.982 178.924 176.870 0.121 0.000 1.153 11 L CA 0.650 55.618 54.840 0.214 0.000 0.933 11 L CB -0.806 41.320 42.059 0.112 0.000 1.175 11 L HN 0.943 nan 8.230 nan 0.000 0.473 12 G N -1.197 107.662 108.800 0.098 0.000 2.494 12 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 12 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 12 G C 0.610 175.289 174.900 -0.369 0.000 1.140 12 G CA 0.058 45.041 45.100 -0.195 0.000 0.801 12 G HN 0.277 nan 8.290 nan 0.000 0.536 13 F N 1.774 121.710 119.950 -0.023 0.000 2.883 13 F HA 0.567 5.094 4.527 0.000 0.000 0.312 13 F C 0.957 176.693 175.800 -0.107 0.000 1.246 13 F CA -1.271 56.682 58.000 -0.079 0.000 1.238 13 F CB 0.669 39.600 39.000 -0.114 0.000 1.195 13 F HN 0.089 nan 8.300 nan 0.000 0.526 14 G N 0.507 109.343 108.800 0.059 0.000 2.600 14 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 14 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 14 G C -2.453 172.454 174.900 0.011 0.000 1.253 14 G CA -1.378 43.749 45.100 0.045 0.000 0.974 14 G HN 0.040 nan 8.290 nan 0.000 0.483 15 P HA 0.380 nan 4.420 nan 0.000 0.274 15 P C -0.678 176.596 177.300 -0.043 0.000 1.237 15 P CA -0.615 62.505 63.100 0.035 0.000 0.793 15 P CB 1.431 33.158 31.700 0.045 0.000 0.977 16 R N 1.221 121.691 120.500 -0.049 0.000 3.710 16 R HA 0.126 4.466 4.340 0.000 0.000 0.201 16 R C 0.697 176.969 176.300 -0.046 0.000 1.641 16 R CA 0.025 55.975 56.100 -0.251 0.000 1.390 16 R CB -0.497 29.679 30.300 -0.207 0.000 1.341 16 R HN 0.465 nan 8.270 nan 0.000 0.728 17 K N -0.276 120.116 120.400 -0.014 0.000 2.280 17 K HA 0.486 4.806 4.320 0.000 0.000 0.234 17 K C -0.474 176.273 176.600 0.246 0.000 1.028 17 K CA -1.045 55.315 56.287 0.121 0.000 0.882 17 K CB 1.388 33.934 32.500 0.076 0.000 1.194 17 K HN 0.006 nan 8.250 nan 0.000 0.458 18 R N 0.841 121.464 120.500 0.204 0.000 2.537 18 R HA 0.036 4.376 4.340 0.000 0.000 0.280 18 R C 0.108 176.569 176.300 0.268 0.000 1.058 18 R CA -0.038 56.217 56.100 0.258 0.000 1.057 18 R CB 0.916 31.288 30.300 0.120 0.000 0.973 18 R HN 0.623 nan 8.270 nan 0.000 0.438 19 S N 1.126 117.039 115.700 0.355 0.000 2.572 19 S HA -0.021 4.449 4.470 0.000 0.000 0.279 19 S C 1.128 175.833 174.600 0.175 0.000 1.341 19 S CA -0.328 57.975 58.200 0.172 0.000 1.043 19 S CB 1.037 64.218 63.200 -0.031 0.000 0.887 19 S HN 0.606 nan 8.310 nan 0.000 0.516 20 T N 3.407 118.015 114.554 0.090 0.000 2.770 20 T HA 0.058 4.408 4.350 0.000 0.000 0.258 20 T C 0.426 175.169 174.700 0.071 0.000 1.039 20 T CA 0.914 63.061 62.100 0.079 0.000 1.143 20 T CB -0.076 68.821 68.868 0.048 0.000 0.866 20 T HN 0.552 nan 8.240 nan 0.000 0.428 21 S N 1.057 116.774 115.700 0.027 0.000 2.456 21 S HA 0.267 4.737 4.470 0.000 0.000 0.316 21 S C 0.753 175.327 174.600 -0.044 0.000 1.089 21 S CA -0.598 57.608 58.200 0.010 0.000 1.101 21 S CB 2.094 65.293 63.200 -0.003 0.000 0.995 21 S HN 0.410 nan 8.310 nan 0.000 0.468 22 E N 2.467 122.654 120.200 -0.021 0.000 2.338 22 E HA -0.076 4.274 4.350 0.000 0.000 0.197 22 E C -0.178 176.346 176.600 -0.127 0.000 1.007 22 E CA 0.696 57.030 56.400 -0.111 0.000 0.849 22 E CB 0.267 29.977 29.700 0.016 0.000 0.774 22 E HN 0.485 nan 8.360 nan 0.000 0.506 23 T N 3.269 117.777 114.554 -0.077 0.000 2.728 23 T HA 0.255 4.605 4.350 0.000 0.000 0.296 23 T C -2.472 172.150 174.700 -0.129 0.000 0.940 23 T CA -1.509 60.536 62.100 -0.091 0.000 1.013 23 T CB 1.509 70.357 68.868 -0.034 0.000 0.912 23 T HN 0.037 nan 8.240 nan 0.000 0.484 24 P HA 0.179 nan 4.420 nan 0.000 0.269 24 P C -0.437 176.705 177.300 -0.263 0.000 1.217 24 P CA -0.396 62.535 63.100 -0.281 0.000 0.783 24 P CB 0.521 31.970 31.700 -0.418 0.000 0.898 25 R N 2.356 122.693 120.500 -0.272 0.000 2.467 25 R HA 0.350 4.690 4.340 0.000 0.000 0.299 25 R C -0.480 175.677 176.300 -0.239 0.000 1.120 25 R CA -0.620 55.383 56.100 -0.162 0.000 0.940 25 R CB -0.085 30.187 30.300 -0.046 0.000 1.161 25 R HN 0.423 nan 8.270 nan 0.000 0.506 26 F N 1.959 121.792 119.950 -0.194 0.000 2.595 26 F HA -0.056 4.471 4.527 0.000 0.000 0.359 26 F C 1.887 177.443 175.800 -0.407 0.000 1.147 26 F CA 0.702 58.454 58.000 -0.413 0.000 1.341 26 F CB 0.617 39.101 39.000 -0.860 0.000 1.104 26 F HN 0.557 nan 8.300 nan 0.000 0.603 27 N N -1.101 117.492 118.700 -0.179 0.000 2.177 27 N HA 0.216 4.956 4.740 0.000 0.000 0.218 27 N C -0.840 174.536 175.510 -0.224 0.000 1.182 27 N CA -0.261 52.694 53.050 -0.158 0.000 0.882 27 N CB 0.617 39.051 38.487 -0.088 0.000 1.052 27 N HN 0.313 nan 8.380 nan 0.000 0.519 28 S N -0.076 115.373 115.700 -0.418 0.000 2.536 28 S HA 0.435 4.905 4.470 0.000 0.000 0.271 28 S C -1.866 172.364 174.600 -0.616 0.000 1.134 28 S CA -0.712 57.276 58.200 -0.352 0.000 0.897 28 S CB 1.080 64.181 63.200 -0.166 0.000 1.094 28 S HN 0.319 nan 8.310 nan 0.000 0.473 29 W N 1.418 122.696 121.300 -0.037 0.000 2.864 29 W HA 0.541 5.201 4.660 0.000 0.000 0.343 29 W C -2.586 173.892 176.519 -0.068 0.000 1.109 29 W CA -2.002 55.297 57.345 -0.077 0.000 1.192 29 W CB 0.330 29.745 29.460 -0.074 0.000 1.426 29 W HN 0.410 nan 8.180 nan 0.000 0.529 30 P HA 0.045 nan 4.420 nan 0.000 0.270 30 P C -0.151 177.194 177.300 0.075 0.000 1.227 30 P CA -0.125 63.031 63.100 0.094 0.000 0.788 30 P CB 0.503 32.243 31.700 0.067 0.000 0.926 31 S N -0.176 115.546 115.700 0.036 0.000 2.617 31 S HA 0.231 4.701 4.470 0.000 0.000 0.269 31 S C -0.285 174.314 174.600 -0.003 0.000 1.292 31 S CA -0.810 57.401 58.200 0.018 0.000 1.010 31 S CB 0.386 63.592 63.200 0.010 0.000 0.944 31 S HN 0.277 nan 8.310 nan 0.000 0.536 32 D N 2.070 122.462 120.400 -0.013 0.000 2.338 32 D HA 0.311 4.951 4.640 0.000 0.000 0.255 32 D C -0.085 176.198 176.300 -0.030 0.000 1.237 32 D CA -0.009 53.974 54.000 -0.030 0.000 0.883 32 D CB 0.945 41.724 40.800 -0.034 0.000 1.087 32 D HN 0.552 nan 8.370 nan 0.000 0.485 33 D N 1.090 121.467 120.400 -0.038 0.000 2.880 33 D HA 0.087 4.727 4.640 0.000 0.000 0.168 33 D C 1.383 177.654 176.300 -0.049 0.000 1.452 33 D CA -0.162 53.816 54.000 -0.037 0.000 1.553 33 D CB -0.549 40.233 40.800 -0.031 0.000 1.386 33 D HN 0.380 nan 8.370 nan 0.000 0.208 34 G N 0.925 109.690 108.800 -0.059 0.000 2.268 34 G HA2 -0.009 3.951 3.960 0.000 0.000 0.330 34 G HA3 -0.009 3.951 3.960 0.000 0.000 0.330 34 G C 0.065 174.910 174.900 -0.092 0.000 1.413 34 G CA -0.057 44.999 45.100 -0.072 0.000 1.094 34 G HN 0.135 nan 8.290 nan 0.000 0.581 35 Q N 0.587 120.317 119.800 -0.118 0.000 2.327 35 Q HA 0.247 4.587 4.340 0.000 0.000 0.254 35 Q C -2.167 173.701 176.000 -0.219 0.000 0.952 35 Q CA -1.397 54.310 55.803 -0.160 0.000 0.884 35 Q CB 0.787 29.421 28.738 -0.175 0.000 1.224 35 Q HN 0.193 nan 8.270 nan 0.000 0.422 36 P HA -0.076 nan 4.420 nan 0.000 0.263 36 P C -0.601 176.471 177.300 -0.380 0.000 1.162 36 P CA 0.593 63.538 63.100 -0.258 0.000 0.758 36 P CB 0.380 31.945 31.700 -0.225 0.000 0.773 37 G N 0.864 109.606 108.800 -0.097 0.000 2.632 37 G HA2 0.393 4.353 3.960 0.000 0.000 0.292 37 G HA3 0.393 4.353 3.960 0.000 0.000 0.292 37 G C -1.371 173.532 174.900 0.004 0.000 1.465 37 G CA -0.585 44.521 45.100 0.010 0.000 0.824 37 G HN 0.335 nan 8.290 nan 0.000 0.509 38 V N 1.120 121.041 119.914 0.011 0.000 2.521 38 V HA 0.109 4.229 4.120 0.000 0.000 0.286 38 V C 0.880 176.944 176.094 -0.049 0.000 1.034 38 V CA 0.366 62.639 62.300 -0.046 0.000 1.045 38 V CB 1.306 33.117 31.823 -0.022 0.000 0.974 38 V HN 0.754 nan 8.190 nan 0.000 0.480 39 Q N 3.639 123.387 119.800 -0.087 0.000 2.294 39 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 39 Q C 0.606 176.718 176.000 0.188 0.000 0.907 39 Q CA 0.102 55.897 55.803 -0.013 0.000 0.954 39 Q CB 0.626 29.346 28.738 -0.031 0.000 1.102 39 Q HN 0.967 nan 8.270 nan 0.000 0.429 40 G N 0.369 109.334 108.800 0.276 0.000 2.328 40 G HA2 0.431 4.391 3.960 0.000 0.000 0.295 40 G HA3 0.431 4.391 3.960 0.000 0.000 0.295 40 G C -2.221 173.093 174.900 0.689 0.000 1.413 40 G CA -0.684 44.729 45.100 0.522 0.000 0.817 40 G HN 0.098 nan 8.290 nan 0.000 0.546 41 F N -0.418 119.839 119.950 0.512 0.000 2.725 41 F HA 0.739 5.266 4.527 0.000 0.000 0.309 41 F C -0.411 175.642 175.800 0.420 0.000 1.132 41 F CA 0.154 58.388 58.000 0.390 0.000 0.957 41 F CB 1.488 40.692 39.000 0.341 0.000 1.286 41 F HN 1.258 nan 8.300 nan 0.000 0.440 42 A N 1.538 124.221 122.820 -0.228 0.000 2.389 42 A HA 1.044 5.364 4.320 0.000 0.000 0.293 42 A C -0.519 177.014 177.584 -0.086 0.000 1.186 42 A CA -0.242 51.763 52.037 -0.054 0.000 0.828 42 A CB 1.483 20.365 19.000 -0.196 0.000 1.369 42 A HN 1.694 nan 8.150 nan 0.000 0.446 43 G N -1.925 106.810 108.800 -0.107 0.000 2.570 43 G HA2 0.550 4.510 3.960 0.000 0.000 0.310 43 G HA3 0.550 4.510 3.960 0.000 0.000 0.310 43 G C -2.219 172.438 174.900 -0.405 0.000 1.266 43 G CA -0.394 44.667 45.100 -0.066 0.000 0.825 43 G HN 0.644 nan 8.290 nan 0.000 0.483 44 Y N 0.411 120.756 120.300 0.076 0.000 2.373 44 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 44 Y C 0.466 176.340 175.900 -0.043 0.000 0.979 44 Y CA -0.835 57.289 58.100 0.041 0.000 1.080 44 Y CB 2.325 40.851 38.460 0.111 0.000 1.190 44 Y HN 0.535 nan 8.280 nan 0.000 0.446 45 K N 1.591 121.990 120.400 -0.001 0.000 2.489 45 K HA 0.324 4.644 4.320 0.000 0.000 0.278 45 K C 0.320 176.628 176.600 -0.487 0.000 1.000 45 K CA 0.819 56.995 56.287 -0.184 0.000 1.012 45 K CB 0.632 33.038 32.500 -0.157 0.000 0.903 45 K HN 0.935 nan 8.250 nan 0.000 0.485 46 A N 3.262 125.597 122.820 -0.808 0.000 1.988 46 A HA 0.433 4.753 4.320 0.000 0.000 0.198 46 A C 0.672 177.494 177.584 -1.270 0.000 1.507 46 A CA 0.943 51.986 52.037 -1.656 0.000 0.901 46 A CB 0.363 18.465 19.000 -1.497 0.000 1.007 46 A HN 0.895 nan 8.150 nan 0.000 0.502 47 G N -1.550 106.649 108.800 -1.001 0.000 2.367 47 G HA2 0.436 4.396 3.960 0.000 0.000 0.272 47 G HA3 0.436 4.396 3.960 0.000 0.000 0.272 47 G C -1.391 173.285 174.900 -0.374 0.000 1.271 47 G CA -0.410 44.309 45.100 -0.635 0.000 0.893 47 G HN 0.255 nan 8.290 nan 0.000 0.485 48 M N 0.566 120.136 119.600 -0.050 0.000 2.501 48 M HA 0.693 5.173 4.480 0.000 0.000 0.293 48 M C -0.627 175.785 176.300 0.187 0.000 1.192 48 M CA -0.658 54.672 55.300 0.049 0.000 0.886 48 M CB 2.954 35.566 32.600 0.020 0.000 1.710 48 M HN 0.939 nan 8.290 nan 0.000 0.457 49 T N -2.128 112.510 114.554 0.140 0.000 2.840 49 T HA 0.545 4.895 4.350 0.000 0.000 0.317 49 T C -1.099 173.676 174.700 0.125 0.000 1.401 49 T CA -1.128 61.054 62.100 0.138 0.000 1.028 49 T CB 1.235 70.124 68.868 0.036 0.000 1.317 49 T HN 0.757 nan 8.240 nan 0.000 0.495 50 H N -0.081 118.967 119.070 -0.037 0.000 2.508 50 H HA 0.869 5.425 4.556 0.000 0.000 0.344 50 H C -0.844 174.428 175.328 -0.094 0.000 1.192 50 H CA -1.319 54.706 56.048 -0.039 0.000 1.290 50 H CB 1.310 31.067 29.762 -0.008 0.000 1.571 50 H HN 0.624 nan 8.280 nan 0.000 0.555 51 V N 1.240 121.133 119.914 -0.035 0.000 3.040 51 V HA 0.449 4.569 4.120 0.000 0.000 0.312 51 V C -1.072 175.027 176.094 0.008 0.000 1.115 51 V CA -0.796 61.431 62.300 -0.122 0.000 0.998 51 V CB 2.272 34.052 31.823 -0.072 0.000 1.042 51 V HN 0.647 nan 8.190 nan 0.000 0.433 52 V N 6.202 126.137 119.914 0.036 0.000 2.435 52 V HA 0.610 4.730 4.120 0.000 0.000 0.290 52 V C -0.491 175.648 176.094 0.074 0.000 1.030 52 V CA -0.423 61.939 62.300 0.104 0.000 0.881 52 V CB 1.256 33.183 31.823 0.173 0.000 0.983 52 V HN 0.691 nan 8.190 nan 0.000 0.445 53 L N 4.334 125.595 121.223 0.063 0.000 2.309 53 L HA 0.626 4.966 4.340 0.000 0.000 0.261 53 L C -0.235 176.662 176.870 0.045 0.000 1.021 53 L CA -0.539 54.330 54.840 0.048 0.000 0.823 53 L CB 2.181 44.264 42.059 0.039 0.000 1.366 53 L HN 0.349 nan 8.230 nan 0.000 0.423 54 V N 1.951 121.886 119.914 0.036 0.000 2.432 54 V HA 0.230 4.350 4.120 0.000 0.000 0.275 54 V C 0.373 176.485 176.094 0.029 0.000 1.043 54 V CA -0.819 61.500 62.300 0.031 0.000 0.925 54 V CB 1.103 32.941 31.823 0.026 0.000 0.985 54 V HN 0.734 nan 8.190 nan 0.000 0.466 55 N N 4.310 123.028 118.700 0.030 0.000 2.332 55 N HA -0.123 4.617 4.740 0.000 0.000 0.274 55 N C 0.796 176.322 175.510 0.027 0.000 1.351 55 N CA 0.553 53.621 53.050 0.031 0.000 0.875 55 N CB 0.498 39.002 38.487 0.029 0.000 1.140 55 N HN 0.756 nan 8.380 nan 0.000 0.489 56 D N 2.538 122.955 120.400 0.029 0.000 2.305 56 D HA -0.082 4.558 4.640 0.000 0.000 0.206 56 D C -0.192 176.126 176.300 0.030 0.000 0.974 56 D CA 0.258 54.273 54.000 0.024 0.000 0.871 56 D CB 0.315 41.126 40.800 0.019 0.000 0.947 56 D HN 0.665 nan 8.370 nan 0.000 0.516 57 E N 1.716 121.939 120.200 0.038 0.000 2.406 57 E HA -0.017 4.333 4.350 0.000 0.000 0.258 57 E C -1.528 175.092 176.600 0.033 0.000 1.043 57 E CA -1.269 55.156 56.400 0.042 0.000 0.929 57 E CB 1.315 31.043 29.700 0.047 0.000 0.969 57 E HN 0.114 nan 8.360 nan 0.000 0.462 58 P HA -0.130 nan 4.420 nan 0.000 0.223 58 P C 0.165 177.479 177.300 0.022 0.000 1.151 58 P CA 0.975 64.090 63.100 0.024 0.000 0.787 58 P CB 0.386 32.101 31.700 0.024 0.000 0.788 59 N N -0.606 118.109 118.700 0.025 0.000 2.280 59 N HA 0.013 4.753 4.740 0.000 0.000 0.192 59 N C 0.504 176.026 175.510 0.021 0.000 1.109 59 N CA 0.248 53.311 53.050 0.022 0.000 0.855 59 N CB 0.209 38.709 38.487 0.022 0.000 0.974 59 N HN 0.077 nan 8.380 nan 0.000 0.482 60 S N 1.609 117.323 115.700 0.024 0.000 2.513 60 S HA 0.291 4.761 4.470 0.000 0.000 0.276 60 S C -1.886 172.726 174.600 0.020 0.000 1.254 60 S CA -1.337 56.877 58.200 0.023 0.000 1.053 60 S CB 1.354 64.570 63.200 0.027 0.000 0.958 60 S HN -0.093 nan 8.310 nan 0.000 0.491 61 P HA 0.095 nan 4.420 nan 0.000 0.242 61 P C 0.300 177.609 177.300 0.016 0.000 1.198 61 P CA 0.629 63.738 63.100 0.015 0.000 0.756 61 P CB 0.076 31.784 31.700 0.014 0.000 0.911 62 R N -0.858 119.653 120.500 0.019 0.000 2.509 62 R HA 0.082 4.422 4.340 0.000 0.000 0.297 62 R C 0.324 176.636 176.300 0.021 0.000 0.951 62 R CA -0.192 55.920 56.100 0.020 0.000 1.103 62 R CB 0.253 30.566 30.300 0.022 0.000 1.283 62 R HN 0.311 nan 8.270 nan 0.000 0.534 63 E N 0.781 120.993 120.200 0.021 0.000 2.694 63 E HA -0.030 4.320 4.350 0.000 0.000 0.250 63 E C 0.698 177.309 176.600 0.019 0.000 0.963 63 E CA 1.074 57.487 56.400 0.021 0.000 0.949 63 E CB 0.221 29.933 29.700 0.021 0.000 0.911 63 E HN 0.302 nan 8.360 nan 0.000 0.500 64 G N 3.429 112.241 108.800 0.020 0.000 2.218 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 64 G C 0.232 175.144 174.900 0.020 0.000 0.994 64 G CA 0.116 45.227 45.100 0.018 0.000 0.637 64 G HN 0.515 nan 8.290 nan 0.000 0.505 65 M N 0.979 120.592 119.600 0.022 0.000 2.368 65 M HA 0.425 4.905 4.480 0.000 0.000 0.311 65 M C 0.367 176.684 176.300 0.029 0.000 1.168 65 M CA -0.605 54.709 55.300 0.023 0.000 1.044 65 M CB 0.638 33.251 32.600 0.022 0.000 1.506 65 M HN 0.026 nan 8.290 nan 0.000 0.475 66 E N 1.810 122.029 120.200 0.031 0.000 2.392 66 E HA 0.152 4.502 4.350 0.000 0.000 0.264 66 E C -1.028 175.600 176.600 0.046 0.000 1.024 66 E CA 0.410 56.835 56.400 0.041 0.000 0.903 66 E CB 0.772 30.496 29.700 0.040 0.000 0.963 66 E HN 0.470 nan 8.360 nan 0.000 0.432 67 E N 0.596 120.830 120.200 0.056 0.000 2.311 67 E HA 0.173 4.523 4.350 0.000 0.000 0.281 67 E C -1.460 175.185 176.600 0.076 0.000 0.905 67 E CA -0.325 56.110 56.400 0.058 0.000 0.778 67 E CB 1.633 31.362 29.700 0.049 0.000 1.240 67 E HN 0.241 nan 8.360 nan 0.000 0.410 68 T N 1.869 116.475 114.554 0.087 0.000 2.794 68 T HA 0.355 4.705 4.350 0.000 0.000 0.296 68 T C -0.385 174.372 174.700 0.096 0.000 0.949 68 T CA -0.346 61.827 62.100 0.122 0.000 1.101 68 T CB 0.781 69.731 68.868 0.137 0.000 0.905 68 T HN 0.081 nan 8.240 nan 0.000 0.516 69 V N 6.411 126.389 119.914 0.107 0.000 2.638 69 V HA 0.385 4.505 4.120 0.000 0.000 0.306 69 V C -2.423 173.727 176.094 0.094 0.000 1.052 69 V CA -2.275 60.074 62.300 0.081 0.000 0.885 69 V CB 2.321 34.181 31.823 0.062 0.000 0.999 69 V HN 0.667 nan 8.190 nan 0.000 0.424 70 P HA 0.396 nan 4.420 nan 0.000 0.276 70 P C -1.164 176.166 177.300 0.050 0.000 1.230 70 P CA -0.057 63.084 63.100 0.067 0.000 0.776 70 P CB 0.973 32.693 31.700 0.033 0.000 0.888 71 V N 2.680 122.620 119.914 0.045 0.000 2.888 71 V HA 0.358 4.478 4.120 0.000 0.000 0.309 71 V C -0.170 175.923 176.094 -0.002 0.000 1.114 71 V CA -0.481 61.833 62.300 0.022 0.000 0.940 71 V CB 2.596 34.429 31.823 0.017 0.000 1.021 71 V HN 0.389 nan 8.190 nan 0.000 0.426 72 T N 3.215 117.757 114.554 -0.020 0.000 2.767 72 T HA 0.474 4.824 4.350 0.000 0.000 0.288 72 T C -0.193 174.450 174.700 -0.095 0.000 0.963 72 T CA -0.235 61.821 62.100 -0.073 0.000 1.019 72 T CB 1.298 70.121 68.868 -0.075 0.000 0.923 72 T HN 0.392 nan 8.240 nan 0.000 0.468 73 V N 5.834 125.627 119.914 -0.202 0.000 2.488 73 V HA 0.392 4.512 4.120 0.000 0.000 0.277 73 V C 0.145 176.095 176.094 -0.240 0.000 1.046 73 V CA -0.322 61.838 62.300 -0.233 0.000 0.986 73 V CB 0.446 32.059 31.823 -0.350 0.000 0.989 73 V HN 0.754 nan 8.190 nan 0.000 0.475 74 I N 4.233 124.769 120.570 -0.056 0.000 2.478 74 I HA 0.357 4.527 4.170 0.000 0.000 0.287 74 I C 0.077 176.274 176.117 0.135 0.000 1.042 74 I CA -0.538 60.776 61.300 0.022 0.000 1.067 74 I CB 1.987 40.089 38.000 0.170 0.000 1.233 74 I HN 0.584 nan 8.210 nan 0.000 0.431 75 E N 4.872 125.161 120.200 0.147 0.000 2.257 75 E HA 0.157 4.507 4.350 0.000 0.000 0.278 75 E C -0.134 176.623 176.600 0.261 0.000 1.049 75 E CA 0.003 56.547 56.400 0.239 0.000 0.876 75 E CB 0.801 30.667 29.700 0.276 0.000 1.035 75 E HN 0.567 nan 8.360 nan 0.000 0.419 76 T N 0.571 115.264 114.554 0.233 0.000 3.444 76 T HA 0.313 4.663 4.350 0.000 0.000 0.265 76 T C -2.529 172.331 174.700 0.267 0.000 1.537 76 T CA -2.046 60.210 62.100 0.261 0.000 1.530 76 T CB 0.328 69.336 68.868 0.234 0.000 0.958 76 T HN 0.090 nan 8.240 nan 0.000 0.684 77 P HA 0.229 nan 4.420 nan 0.000 0.271 77 P C -2.503 174.911 177.300 0.191 0.000 1.238 77 P CA -0.994 62.197 63.100 0.153 0.000 0.794 77 P CB -0.343 31.429 31.700 0.119 0.000 0.959 78 P HA 0.156 nan 4.420 nan 0.000 0.271 78 P C -0.182 177.101 177.300 -0.028 0.000 1.218 78 P CA 0.600 63.784 63.100 0.140 0.000 0.780 78 P CB 0.358 32.086 31.700 0.046 0.000 0.901 79 M N 2.123 121.603 119.600 -0.201 0.000 2.799 79 M HA 0.502 4.982 4.480 0.000 0.000 0.274 79 M C 0.255 176.436 176.300 -0.198 0.000 1.137 79 M CA -0.579 54.487 55.300 -0.390 0.000 0.897 79 M CB 1.297 33.520 32.600 -0.629 0.000 1.567 79 M HN 0.127 nan 8.290 nan 0.000 0.536 80 R N 0.147 120.602 120.500 -0.075 0.000 2.631 80 R HA 0.395 4.735 4.340 0.000 0.000 0.289 80 R C -1.287 175.070 176.300 0.095 0.000 1.303 80 R CA -0.445 55.707 56.100 0.087 0.000 0.989 80 R CB 1.520 31.784 30.300 -0.061 0.000 1.208 80 R HN 0.799 nan 8.270 nan 0.000 0.461 81 A N 2.834 125.695 122.820 0.067 0.000 2.500 81 A HA 0.115 4.435 4.320 0.000 0.000 0.285 81 A C 1.152 178.715 177.584 -0.035 0.000 1.183 81 A CA -0.119 51.871 52.037 -0.079 0.000 0.851 81 A CB 0.100 18.941 19.000 -0.264 0.000 1.091 81 A HN 0.554 nan 8.150 nan 0.000 0.521 82 V N 1.667 121.585 119.914 0.006 0.000 3.461 82 V HA 0.301 4.421 4.120 0.000 0.000 0.267 82 V C 1.175 177.127 176.094 -0.237 0.000 1.186 82 V CA 1.623 63.958 62.300 0.058 0.000 1.154 82 V CB -1.362 30.634 31.823 0.289 0.000 0.802 82 V HN 1.122 nan 8.190 nan 0.000 0.474 83 A N -0.340 122.223 122.820 -0.427 0.000 2.566 83 A HA 0.673 4.993 4.320 0.000 0.000 0.290 83 A C -1.942 175.405 177.584 -0.395 0.000 1.071 83 A CA -0.360 51.294 52.037 -0.638 0.000 0.658 83 A CB 1.534 19.558 19.000 -1.625 0.000 1.285 83 A HN -0.041 nan 8.150 nan 0.000 0.427 84 L N 1.399 122.439 121.223 -0.305 0.000 2.319 84 L HA 0.634 4.974 4.340 0.000 0.000 0.281 84 L C -0.153 176.637 176.870 -0.132 0.000 1.005 84 L CA -0.284 54.452 54.840 -0.173 0.000 0.828 84 L CB 1.085 43.080 42.059 -0.106 0.000 1.227 84 L HN 0.953 nan 8.230 nan 0.000 0.415 85 R N 4.237 124.679 120.500 -0.097 0.000 2.407 85 R HA 0.774 5.114 4.340 0.000 0.000 0.303 85 R C -1.051 175.246 176.300 -0.005 0.000 0.981 85 R CA -0.356 55.704 56.100 -0.066 0.000 0.905 85 R CB 1.571 31.836 30.300 -0.059 0.000 1.099 85 R HN 0.769 nan 8.270 nan 0.000 0.459 86 A N 4.334 127.123 122.820 -0.052 0.000 2.331 86 A HA 0.490 4.810 4.320 0.000 0.000 0.320 86 A C -1.653 175.896 177.584 -0.058 0.000 1.138 86 A CA -0.569 51.478 52.037 0.016 0.000 0.790 86 A CB 0.712 19.720 19.000 0.013 0.000 1.206 86 A HN 0.707 nan 8.150 nan 0.000 0.470 87 Y N 0.881 121.177 120.300 -0.007 0.000 2.360 87 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 87 Y C 0.663 176.568 175.900 0.007 0.000 1.039 87 Y CA -0.552 57.554 58.100 0.009 0.000 1.109 87 Y CB 1.600 40.066 38.460 0.011 0.000 1.201 87 Y HN 0.789 nan 8.280 nan 0.000 0.458 88 E N 1.477 121.760 120.200 0.139 0.000 2.179 88 E HA 0.317 4.667 4.350 0.000 0.000 0.275 88 E C -1.415 175.243 176.600 0.096 0.000 0.945 88 E CA -1.027 55.428 56.400 0.091 0.000 0.792 88 E CB 1.212 30.948 29.700 0.059 0.000 1.125 88 E HN 0.392 nan 8.360 nan 0.000 0.397 89 D N 3.634 124.073 120.400 0.066 0.000 2.346 89 D HA 0.059 4.699 4.640 0.000 0.000 0.260 89 D C -0.063 176.254 176.300 0.028 0.000 1.252 89 D CA 0.359 54.388 54.000 0.048 0.000 0.895 89 D CB 1.166 41.982 40.800 0.026 0.000 1.097 89 D HN 0.600 nan 8.370 nan 0.000 0.489 90 T N -0.725 113.847 114.554 0.030 0.000 2.949 90 T HA 0.469 4.819 4.350 0.000 0.000 0.287 90 T C -2.165 172.469 174.700 -0.109 0.000 1.034 90 T CA -2.033 60.061 62.100 -0.010 0.000 1.018 90 T CB 2.071 70.978 68.868 0.065 0.000 1.135 90 T HN -0.149 nan 8.240 nan 0.000 0.532 91 P HA 0.147 nan 4.420 nan 0.000 0.244 91 P C -0.568 176.303 177.300 -0.716 0.000 1.211 91 P CA 0.683 63.467 63.100 -0.527 0.000 0.760 91 P CB -0.397 30.885 31.700 -0.695 0.000 0.961 92 Y N -1.722 118.598 120.300 0.033 0.000 2.721 92 Y HA 0.460 5.010 4.550 0.000 0.000 0.251 92 Y C 1.365 177.291 175.900 0.042 0.000 1.136 92 Y CA -0.370 57.751 58.100 0.034 0.000 1.142 92 Y CB 0.544 39.024 38.460 0.033 0.000 1.212 92 Y HN -0.053 nan 8.280 nan 0.000 0.565 93 G N 0.718 109.584 108.800 0.109 0.000 2.610 93 G HA2 -0.172 3.788 3.960 0.000 0.000 0.304 93 G HA3 -0.172 3.788 3.960 0.000 0.000 0.304 93 G C -0.919 174.050 174.900 0.115 0.000 1.309 93 G CA -1.105 44.055 45.100 0.100 0.000 0.906 93 G HN 0.159 nan 8.290 nan 0.000 0.521 94 Q N -0.065 119.811 119.800 0.127 0.000 2.306 94 Q HA 0.644 4.984 4.340 0.000 0.000 0.241 94 Q C 0.371 176.529 176.000 0.264 0.000 0.948 94 Q CA 0.010 55.926 55.803 0.189 0.000 0.886 94 Q CB 1.021 29.859 28.738 0.167 0.000 1.227 94 Q HN 0.521 nan 8.270 nan 0.000 0.457 95 R N 1.578 122.242 120.500 0.272 0.000 2.651 95 R HA 0.385 4.725 4.340 0.000 0.000 0.278 95 R C -2.749 173.543 176.300 -0.014 0.000 1.010 95 R CA -2.235 53.965 56.100 0.166 0.000 0.896 95 R CB 1.758 32.123 30.300 0.109 0.000 1.211 95 R HN 0.391 nan 8.270 nan 0.000 0.456 96 P HA -0.006 nan 4.420 nan 0.000 0.264 96 P C 0.058 177.227 177.300 -0.219 0.000 1.193 96 P CA 0.188 62.972 63.100 -0.526 0.000 0.763 96 P CB 0.762 32.230 31.700 -0.386 0.000 0.810 97 L N 2.623 123.730 121.223 -0.194 0.000 2.208 97 L HA 0.172 4.512 4.340 0.000 0.000 0.196 97 L C 0.371 177.220 176.870 -0.035 0.000 1.130 97 L CA 1.470 56.271 54.840 -0.065 0.000 0.791 97 L CB 0.235 42.278 42.059 -0.027 0.000 0.969 97 L HN 0.364 nan 8.230 nan 0.000 0.468 98 T N -1.053 113.485 114.554 -0.027 0.000 2.762 98 T HA 0.391 4.741 4.350 0.000 0.000 0.301 98 T C -1.591 173.139 174.700 0.050 0.000 1.299 98 T CA -0.665 61.457 62.100 0.036 0.000 1.005 98 T CB 2.415 71.323 68.868 0.067 0.000 1.377 98 T HN 0.070 nan 8.240 nan 0.000 0.504 99 E N 0.308 120.598 120.200 0.150 0.000 2.293 99 E HA 0.655 5.005 4.350 0.000 0.000 0.270 99 E C -1.438 175.353 176.600 0.319 0.000 0.879 99 E CA -0.840 55.654 56.400 0.157 0.000 0.756 99 E CB 2.529 32.364 29.700 0.223 0.000 1.208 99 E HN 0.228 nan 8.360 nan 0.000 0.428 100 V N 2.693 122.706 119.914 0.166 0.000 2.384 100 V HA 0.396 4.516 4.120 0.000 0.000 0.287 100 V C -0.898 175.287 176.094 0.152 0.000 1.020 100 V CA -0.668 61.821 62.300 0.315 0.000 0.850 100 V CB 0.411 32.315 31.823 0.135 0.000 0.987 100 V HN 0.634 nan 8.190 nan 0.000 0.436 101 W N 2.307 123.757 121.300 0.250 0.000 3.139 101 W HA 0.770 5.430 4.660 0.000 0.000 0.399 101 W C 0.732 177.353 176.519 0.169 0.000 1.484 101 W CA -0.187 57.248 57.345 0.150 0.000 1.287 101 W CB 0.926 30.398 29.460 0.020 0.000 1.948 101 W HN 0.608 nan 8.180 nan 0.000 0.668 102 T N -3.330 111.489 114.554 0.442 0.000 2.724 102 T HA 0.410 4.760 4.350 0.000 0.000 0.274 102 T C -0.256 174.313 174.700 -0.218 0.000 0.984 102 T CA -0.558 61.603 62.100 0.102 0.000 1.024 102 T CB 1.800 70.677 68.868 0.015 0.000 1.320 102 T HN 0.337 nan 8.240 nan 0.000 0.555 103 D N -0.217 119.935 120.400 -0.413 0.000 2.856 103 D HA 0.108 4.748 4.640 0.000 0.000 0.283 103 D C 0.062 175.839 176.300 -0.873 0.000 1.051 103 D CA 0.212 53.863 54.000 -0.582 0.000 0.965 103 D CB 0.007 40.676 40.800 -0.219 0.000 1.201 103 D HN 0.655 nan 8.370 nan 0.000 0.474 104 E N 0.794 120.719 120.200 -0.457 0.000 2.341 104 E HA 0.146 4.496 4.350 0.000 0.000 0.256 104 E C -0.673 175.804 176.600 -0.204 0.000 1.125 104 E CA 0.307 56.562 56.400 -0.242 0.000 0.939 104 E CB 0.090 29.747 29.700 -0.072 0.000 0.991 104 E HN 0.115 nan 8.360 nan 0.000 0.458 105 F N 0.850 120.882 119.950 0.137 0.000 2.507 105 F HA 0.211 4.738 4.527 0.000 0.000 0.327 105 F C 0.844 176.756 175.800 0.187 0.000 1.068 105 F CA -1.206 56.895 58.000 0.168 0.000 0.965 105 F CB 1.242 40.312 39.000 0.118 0.000 1.192 105 F HN 0.430 nan 8.300 nan 0.000 0.476 106 H N 1.083 120.355 119.070 0.338 0.000 2.848 106 H HA -0.025 4.531 4.556 0.000 0.000 0.341 106 H C 1.209 176.625 175.328 0.147 0.000 1.060 106 H CA 0.401 56.581 56.048 0.221 0.000 1.444 106 H CB 1.436 31.349 29.762 0.253 0.000 1.446 106 H HN 0.863 nan 8.280 nan 0.000 0.583 107 S N 2.846 118.369 115.700 -0.295 0.000 2.461 107 S HA -0.203 4.267 4.470 0.000 0.000 0.246 107 S C 0.775 175.213 174.600 -0.270 0.000 1.007 107 S CA 1.771 59.821 58.200 -0.250 0.000 0.976 107 S CB -0.039 63.024 63.200 -0.229 0.000 0.763 107 S HN 0.821 nan 8.310 nan 0.000 0.508 108 E N -0.451 119.498 120.200 -0.420 0.000 2.758 108 E HA 0.300 4.650 4.350 0.000 0.000 0.215 108 E C 0.798 177.354 176.600 -0.074 0.000 0.985 108 E CA -0.209 56.079 56.400 -0.185 0.000 1.102 108 E CB 0.426 30.036 29.700 -0.150 0.000 1.042 108 E HN 0.325 nan 8.360 nan 0.000 0.480 109 L N 2.184 123.366 121.223 -0.068 0.000 2.265 109 L HA -0.122 4.218 4.340 0.000 0.000 0.215 109 L C 1.654 178.443 176.870 -0.135 0.000 1.117 109 L CA 1.778 56.535 54.840 -0.137 0.000 0.782 109 L CB -0.099 41.844 42.059 -0.194 0.000 0.914 109 L HN 0.143 nan 8.230 nan 0.000 0.441 110 D N -1.319 119.014 120.400 -0.113 0.000 2.378 110 D HA -0.195 4.445 4.640 0.000 0.000 0.227 110 D C 1.784 178.041 176.300 -0.073 0.000 1.012 110 D CA 0.416 54.352 54.000 -0.106 0.000 0.905 110 D CB -0.357 40.388 40.800 -0.092 0.000 0.895 110 D HN 0.390 nan 8.370 nan 0.000 0.532 111 R N -0.407 120.059 120.500 -0.056 0.000 2.276 111 R HA 0.065 4.405 4.340 0.000 0.000 0.203 111 R C 0.991 177.275 176.300 -0.026 0.000 1.017 111 R CA 0.949 57.029 56.100 -0.033 0.000 1.010 111 R CB 0.274 30.564 30.300 -0.016 0.000 0.900 111 R HN 0.175 nan 8.270 nan 0.000 0.469 112 T N -0.894 113.637 114.554 -0.039 0.000 2.980 112 T HA 0.273 4.623 4.350 0.000 0.000 0.252 112 T C 0.228 174.903 174.700 -0.041 0.000 0.962 112 T CA 0.011 62.095 62.100 -0.026 0.000 0.932 112 T CB 0.636 69.498 68.868 -0.009 0.000 1.188 112 T HN -0.085 nan 8.240 nan 0.000 0.500 113 L N 1.008 122.185 121.223 -0.077 0.000 2.303 113 L HA 0.576 4.916 4.340 0.000 0.000 0.266 113 L C -0.764 176.025 176.870 -0.136 0.000 1.011 113 L CA -1.065 53.714 54.840 -0.102 0.000 0.818 113 L CB 1.406 43.389 42.059 -0.128 0.000 1.326 113 L HN -0.129 nan 8.230 nan 0.000 0.435 114 D N 1.495 121.803 120.400 -0.154 0.000 2.639 114 D HA 0.185 4.825 4.640 0.000 0.000 0.233 114 D C -0.234 175.915 176.300 -0.252 0.000 1.161 114 D CA -0.096 53.807 54.000 -0.162 0.000 1.003 114 D CB 0.625 41.346 40.800 -0.132 0.000 1.034 114 D HN 0.055 nan 8.370 nan 0.000 0.514 115 V N 2.769 122.504 119.914 -0.297 0.000 2.780 115 V HA -0.110 4.010 4.120 0.000 0.000 0.301 115 V C -1.688 174.184 176.094 -0.370 0.000 1.168 115 V CA -0.503 61.517 62.300 -0.466 0.000 1.305 115 V CB -0.335 31.220 31.823 -0.448 0.000 0.858 115 V HN 0.289 nan 8.190 nan 0.000 0.502 116 P HA 0.203 nan 4.420 nan 0.000 0.271 116 P C 0.390 177.684 177.300 -0.010 0.000 1.216 116 P CA -0.079 62.863 63.100 -0.264 0.000 0.776 116 P CB 0.702 32.153 31.700 -0.416 0.000 0.881 117 E N 0.375 120.569 120.200 -0.010 0.000 2.364 117 E HA 0.068 4.418 4.350 0.000 0.000 0.203 117 E C -0.391 176.242 176.600 0.055 0.000 0.888 117 E CA 0.353 56.778 56.400 0.042 0.000 0.989 117 E CB 0.437 30.143 29.700 0.011 0.000 0.985 117 E HN 0.514 nan 8.360 nan 0.000 0.499 118 D N 0.281 120.705 120.400 0.040 0.000 2.686 118 D HA 0.265 4.905 4.640 0.000 0.000 0.249 118 D C -1.275 175.091 176.300 0.110 0.000 1.260 118 D CA -0.303 53.733 54.000 0.060 0.000 0.910 118 D CB 1.733 42.551 40.800 0.031 0.000 1.323 118 D HN 0.020 nan 8.370 nan 0.000 0.561 119 H N 0.349 119.424 119.070 0.008 0.000 2.930 119 H HA 0.247 4.803 4.556 0.000 0.000 0.371 119 H C -1.676 173.678 175.328 0.044 0.000 1.169 119 H CA -0.612 55.447 56.048 0.019 0.000 1.157 119 H CB 1.945 31.726 29.762 0.032 0.000 1.789 119 H HN 0.071 nan 8.280 nan 0.000 0.547 120 D N 5.044 125.141 120.400 -0.506 0.000 2.505 120 D HA 0.222 4.862 4.640 0.000 0.000 0.242 120 D C -1.888 174.092 176.300 -0.534 0.000 1.136 120 D CA -2.192 51.587 54.000 -0.368 0.000 0.954 120 D CB 1.178 41.868 40.800 -0.183 0.000 1.002 120 D HN 0.409 nan 8.370 nan 0.000 0.512 121 P HA -0.098 nan 4.420 nan 0.000 0.218 121 P C 0.288 177.548 177.300 -0.067 0.000 1.146 121 P CA 1.125 64.134 63.100 -0.153 0.000 0.813 121 P CB 0.480 32.191 31.700 0.017 0.000 0.778 122 D N -0.844 119.512 120.400 -0.073 0.000 2.162 122 D HA -0.019 4.621 4.640 0.000 0.000 0.205 122 D C 2.102 178.383 176.300 -0.030 0.000 0.964 122 D CA 0.971 54.951 54.000 -0.034 0.000 0.847 122 D CB -0.756 40.028 40.800 -0.027 0.000 0.988 122 D HN -0.015 nan 8.370 nan 0.000 0.480 123 A N 1.436 124.225 122.820 -0.052 0.000 1.873 123 A HA -0.160 4.160 4.320 0.000 0.000 0.218 123 A C 2.292 179.872 177.584 -0.006 0.000 1.193 123 A CA 2.318 54.338 52.037 -0.029 0.000 0.629 123 A CB -1.191 17.785 19.000 -0.040 0.000 0.826 123 A HN 0.246 nan 8.150 nan 0.000 0.447 124 A N -0.574 122.241 122.820 -0.008 0.000 1.849 124 A HA -0.259 4.061 4.320 0.000 0.000 0.217 124 A C 2.038 179.648 177.584 0.043 0.000 1.202 124 A CA 2.136 54.204 52.037 0.050 0.000 0.629 124 A CB -0.879 18.194 19.000 0.122 0.000 0.834 124 A HN 0.679 nan 8.150 nan 0.000 0.447 125 E N -0.568 119.653 120.200 0.034 0.000 2.065 125 E HA -0.298 4.052 4.350 0.000 0.000 0.201 125 E C 2.091 178.708 176.600 0.028 0.000 1.016 125 E CA 1.760 58.179 56.400 0.032 0.000 0.818 125 E CB -0.203 29.511 29.700 0.022 0.000 0.749 125 E HN 0.732 nan 8.360 nan 0.000 0.453 126 E N 0.172 120.382 120.200 0.018 0.000 2.023 126 E HA -0.337 4.013 4.350 0.000 0.000 0.196 126 E C 2.236 178.851 176.600 0.025 0.000 1.003 126 E CA 1.770 58.180 56.400 0.017 0.000 0.809 126 E CB -0.186 29.519 29.700 0.008 0.000 0.755 126 E HN 0.323 nan 8.360 nan 0.000 0.449 127 Q N 0.493 120.308 119.800 0.026 0.000 2.096 127 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 127 Q C 2.197 178.221 176.000 0.040 0.000 0.993 127 Q CA 2.407 58.229 55.803 0.031 0.000 0.862 127 Q CB -0.278 28.479 28.738 0.033 0.000 0.915 127 Q HN 0.437 nan 8.270 nan 0.000 0.416 128 I N 0.098 120.694 120.570 0.044 0.000 2.226 128 I HA -0.290 3.880 4.170 0.000 0.000 0.245 128 I C 2.460 178.623 176.117 0.077 0.000 1.100 128 I CA 1.399 62.731 61.300 0.053 0.000 1.374 128 I CB -0.348 37.680 38.000 0.046 0.000 1.057 128 I HN 0.261 nan 8.210 nan 0.000 0.413 129 R N 0.561 121.102 120.500 0.069 0.000 2.090 129 R HA -0.115 4.225 4.340 0.000 0.000 0.228 129 R C 1.684 178.022 176.300 0.063 0.000 1.110 129 R CA 1.225 57.373 56.100 0.079 0.000 0.973 129 R CB -0.430 29.895 30.300 0.043 0.000 0.869 129 R HN 0.388 nan 8.270 nan 0.000 0.440 130 D N 1.150 121.577 120.400 0.045 0.000 2.178 130 D HA -0.078 4.562 4.640 0.000 0.000 0.202 130 D C 1.854 178.184 176.300 0.051 0.000 0.974 130 D CA 1.301 55.321 54.000 0.033 0.000 0.841 130 D CB -0.069 40.746 40.800 0.025 0.000 0.953 130 D HN 0.235 nan 8.370 nan 0.000 0.478 131 A N 0.791 123.653 122.820 0.069 0.000 1.898 131 A HA -0.223 4.097 4.320 0.000 0.000 0.216 131 A C 2.074 179.735 177.584 0.127 0.000 1.181 131 A CA 1.545 53.628 52.037 0.078 0.000 0.620 131 A CB -0.792 18.248 19.000 0.066 0.000 0.819 131 A HN 0.229 nan 8.150 nan 0.000 0.442 132 H N 0.461 119.540 119.070 0.015 0.000 2.387 132 H HA -0.085 4.471 4.556 0.000 0.000 0.299 132 H C 1.820 177.153 175.328 0.009 0.000 1.090 132 H CA 1.984 58.039 56.048 0.012 0.000 1.332 132 H CB -0.286 29.483 29.762 0.010 0.000 1.386 132 H HN 0.653 nan 8.280 nan 0.000 0.516 133 E N -0.149 120.081 120.200 0.050 0.000 2.051 133 E HA -0.110 4.240 4.350 0.000 0.000 0.192 133 E C 2.283 178.893 176.600 0.017 0.000 0.991 133 E CA 0.942 57.319 56.400 -0.040 0.000 0.799 133 E CB -0.153 29.523 29.700 -0.039 0.000 0.748 133 E HN 0.543 nan 8.360 nan 0.000 0.449 134 A N 0.495 123.341 122.820 0.043 0.000 2.172 134 A HA 0.085 4.405 4.320 0.000 0.000 0.216 134 A C 1.690 179.305 177.584 0.051 0.000 1.154 134 A CA 1.008 53.068 52.037 0.038 0.000 0.701 134 A CB -0.541 18.481 19.000 0.036 0.000 0.789 134 A HN 0.360 nan 8.150 nan 0.000 0.465 135 G N -0.759 108.094 108.800 0.088 0.000 2.248 135 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 135 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 135 G C -0.069 174.868 174.900 0.061 0.000 1.082 135 G CA 0.378 45.533 45.100 0.092 0.000 0.863 135 G HN 0.478 nan 8.290 nan 0.000 0.495 136 D N -0.976 119.461 120.400 0.062 0.000 2.520 136 D HA 0.107 4.747 4.640 0.000 0.000 0.223 136 D C 0.928 177.251 176.300 0.039 0.000 1.186 136 D CA -0.376 53.650 54.000 0.043 0.000 0.821 136 D CB 0.699 41.523 40.800 0.040 0.000 1.072 136 D HN 0.403 nan 8.370 nan 0.000 0.518 137 L N 2.181 123.423 121.223 0.031 0.000 2.433 137 L HA 0.414 4.754 4.340 0.000 0.000 0.275 137 L C 0.535 177.394 176.870 -0.018 0.000 1.128 137 L CA 0.165 55.004 54.840 -0.002 0.000 0.875 137 L CB 0.703 42.720 42.059 -0.071 0.000 1.171 137 L HN -0.087 nan 8.230 nan 0.000 0.463 138 G N 3.811 112.630 108.800 0.032 0.000 2.437 138 G HA2 0.311 4.271 3.960 0.000 0.000 0.319 138 G HA3 0.311 4.271 3.960 0.000 0.000 0.319 138 G C -0.845 174.065 174.900 0.015 0.000 1.158 138 G CA -0.387 44.730 45.100 0.029 0.000 0.899 138 G HN 0.867 nan 8.290 nan 0.000 0.502 139 D N -0.311 120.061 120.400 -0.046 0.000 2.860 139 D HA -0.142 4.498 4.640 0.000 0.000 0.210 139 D C -0.349 175.927 176.300 -0.040 0.000 1.139 139 D CA 0.733 54.679 54.000 -0.089 0.000 0.821 139 D CB 0.412 41.120 40.800 -0.154 0.000 1.196 139 D HN 0.159 nan 8.370 nan 0.000 0.522 140 L N 1.791 122.974 121.223 -0.066 0.000 2.313 140 L HA 0.550 4.890 4.340 0.000 0.000 0.283 140 L C 0.713 177.526 176.870 -0.095 0.000 1.013 140 L CA -0.828 53.998 54.840 -0.023 0.000 0.816 140 L CB 1.434 43.467 42.059 -0.043 0.000 1.236 140 L HN 0.294 nan 8.230 nan 0.000 0.419 141 R N 3.426 123.905 120.500 -0.035 0.000 2.854 141 R HA 0.781 5.121 4.340 0.000 0.000 0.271 141 R C -1.369 174.876 176.300 -0.092 0.000 0.994 141 R CA -0.973 55.055 56.100 -0.120 0.000 0.945 141 R CB 2.228 32.466 30.300 -0.104 0.000 1.194 141 R HN 0.443 nan 8.270 nan 0.000 0.476 142 L N 2.595 123.737 121.223 -0.135 0.000 2.313 142 L HA 0.436 4.776 4.340 0.000 0.000 0.283 142 L C -0.124 176.680 176.870 -0.111 0.000 1.013 142 L CA -1.035 53.718 54.840 -0.145 0.000 0.816 142 L CB 1.409 43.361 42.059 -0.178 0.000 1.236 142 L HN 0.372 nan 8.230 nan 0.000 0.419 143 I N 2.562 123.038 120.570 -0.156 0.000 2.598 143 I HA 0.075 4.245 4.170 0.000 0.000 0.284 143 I C 0.422 176.508 176.117 -0.052 0.000 1.140 143 I CA 0.732 61.967 61.300 -0.108 0.000 1.420 143 I CB 0.468 38.324 38.000 -0.241 0.000 1.387 143 I HN 0.622 nan 8.210 nan 0.000 0.553 144 T N 6.578 121.154 114.554 0.037 0.000 2.893 144 T HA 0.519 4.869 4.350 0.000 0.000 0.291 144 T C -0.302 174.474 174.700 0.126 0.000 1.028 144 T CA -0.545 61.598 62.100 0.072 0.000 0.995 144 T CB 2.072 70.995 68.868 0.091 0.000 1.051 144 T HN 0.693 nan 8.240 nan 0.000 0.470 145 H N -0.217 118.897 119.070 0.074 0.000 2.946 145 H HA 0.733 5.289 4.556 0.000 0.000 0.365 145 H C -0.927 174.418 175.328 0.028 0.000 1.197 145 H CA -0.840 55.244 56.048 0.061 0.000 1.131 145 H CB 1.579 31.394 29.762 0.090 0.000 1.849 145 H HN 0.700 nan 8.280 nan 0.000 0.555 146 T N -1.195 113.439 114.554 0.133 0.000 2.937 146 T HA 0.479 4.829 4.350 0.000 0.000 0.283 146 T C -0.116 174.705 174.700 0.202 0.000 1.012 146 T CA -0.812 61.316 62.100 0.046 0.000 0.997 146 T CB 1.324 70.259 68.868 0.111 0.000 1.136 146 T HN 0.352 nan 8.240 nan 0.000 0.551 147 V N 2.765 122.723 119.914 0.073 0.000 2.233 147 V HA 0.276 4.396 4.120 0.000 0.000 0.261 147 V C -1.767 174.364 176.094 0.061 0.000 1.076 147 V CA -1.608 60.702 62.300 0.016 0.000 1.001 147 V CB 0.130 31.850 31.823 -0.172 0.000 1.206 147 V HN 0.725 nan 8.190 nan 0.000 0.468 148 P HA -0.209 nan 4.420 nan 0.000 0.217 148 P C 1.403 178.661 177.300 -0.070 0.000 1.151 148 P CA 1.384 64.423 63.100 -0.101 0.000 0.849 148 P CB 0.352 32.003 31.700 -0.081 0.000 0.787 149 D N -0.869 119.554 120.400 0.037 0.000 2.221 149 D HA -0.145 4.495 4.640 0.000 0.000 0.204 149 D C 1.846 178.169 176.300 0.038 0.000 0.982 149 D CA 1.249 55.283 54.000 0.056 0.000 0.857 149 D CB -0.615 40.280 40.800 0.158 0.000 0.934 149 D HN 0.028 nan 8.370 nan 0.000 0.475 150 A N -0.435 122.406 122.820 0.035 0.000 2.070 150 A HA 0.015 4.335 4.320 0.000 0.000 0.220 150 A C 0.940 178.542 177.584 0.029 0.000 1.159 150 A CA 0.599 52.658 52.037 0.038 0.000 0.656 150 A CB 0.108 19.131 19.000 0.038 0.000 0.800 150 A HN 0.109 nan 8.150 nan 0.000 0.453 151 V N 0.568 120.474 119.914 -0.014 0.000 2.311 151 V HA 0.207 4.327 4.120 0.000 0.000 0.275 151 V C -1.855 174.193 176.094 -0.078 0.000 1.022 151 V CA -1.036 61.247 62.300 -0.029 0.000 0.830 151 V CB 1.356 33.136 31.823 -0.073 0.000 1.012 151 V HN 0.175 nan 8.190 nan 0.000 0.452 152 P HA -0.062 nan 4.420 nan 0.000 0.217 152 P C 1.661 178.875 177.300 -0.143 0.000 1.150 152 P CA 1.044 64.101 63.100 -0.072 0.000 0.832 152 P CB 0.309 31.988 31.700 -0.036 0.000 0.787 153 S N -1.010 114.551 115.700 -0.232 0.000 2.423 153 S HA -0.024 4.446 4.470 0.000 0.000 0.231 153 S C 0.949 175.302 174.600 -0.412 0.000 1.014 153 S CA 0.582 58.509 58.200 -0.456 0.000 0.965 153 S CB -0.585 61.991 63.200 -1.040 0.000 0.785 153 S HN -0.049 nan 8.310 nan 0.000 0.495 154 V N 3.640 123.375 119.914 -0.298 0.000 2.408 154 V HA 0.153 4.273 4.120 0.000 0.000 0.267 154 V C -1.490 174.504 176.094 -0.167 0.000 1.047 154 V CA -1.490 60.670 62.300 -0.234 0.000 0.937 154 V CB 0.908 32.514 31.823 -0.360 0.000 0.999 154 V HN 0.149 nan 8.190 nan 0.000 0.472 155 P HA -0.150 nan 4.420 nan 0.000 0.215 155 P C 0.408 177.673 177.300 -0.058 0.000 1.157 155 P CA 1.052 64.108 63.100 -0.073 0.000 0.874 155 P CB 0.061 31.733 31.700 -0.047 0.000 0.790 156 K N 0.177 120.543 120.400 -0.058 0.000 2.414 156 K HA 0.086 4.406 4.320 0.000 0.000 0.272 156 K C 0.395 176.974 176.600 -0.034 0.000 0.993 156 K CA 0.277 56.545 56.287 -0.032 0.000 0.964 156 K CB 0.710 33.208 32.500 -0.004 0.000 0.925 156 K HN 0.009 nan 8.250 nan 0.000 0.487 157 K N 0.896 121.298 120.400 0.004 0.000 2.474 157 K HA 0.016 4.336 4.320 0.000 0.000 0.202 157 K C -0.004 176.634 176.600 0.065 0.000 1.248 157 K CA -0.194 56.114 56.287 0.034 0.000 0.946 157 K CB 0.505 33.022 32.500 0.028 0.000 1.102 157 K HN 0.530 nan 8.250 nan 0.000 0.541 158 K N 3.695 124.122 120.400 0.046 0.000 2.366 158 K HA 0.039 4.359 4.320 0.000 0.000 0.279 158 K C -2.562 174.090 176.600 0.086 0.000 1.098 158 K CA -1.309 55.008 56.287 0.051 0.000 1.087 158 K CB 0.173 32.695 32.500 0.037 0.000 0.901 158 K HN -0.218 nan 8.250 nan 0.000 0.463 159 P HA -0.074 nan 4.420 nan 0.000 0.266 159 P C -1.135 176.258 177.300 0.154 0.000 1.193 159 P CA 0.216 63.415 63.100 0.164 0.000 0.770 159 P CB 0.458 32.219 31.700 0.102 0.000 0.836 160 D N 1.958 122.480 120.400 0.203 0.000 2.467 160 D HA 0.151 4.791 4.640 0.000 0.000 0.220 160 D C -0.313 176.078 176.300 0.151 0.000 1.103 160 D CA -0.090 54.001 54.000 0.152 0.000 0.886 160 D CB 0.592 41.472 40.800 0.133 0.000 1.025 160 D HN -0.010 nan 8.370 nan 0.000 0.514 161 V N 4.649 124.647 119.914 0.140 0.000 2.488 161 V HA 0.367 4.487 4.120 0.000 0.000 0.277 161 V C 0.605 176.767 176.094 0.114 0.000 1.046 161 V CA -0.100 62.292 62.300 0.153 0.000 0.986 161 V CB 0.839 32.742 31.823 0.134 0.000 0.989 161 V HN 0.464 nan 8.190 nan 0.000 0.475 162 M N 3.293 122.963 119.600 0.118 0.000 2.365 162 M HA 0.585 5.065 4.480 0.000 0.000 0.287 162 M C -1.077 175.307 176.300 0.139 0.000 1.154 162 M CA -0.583 54.789 55.300 0.121 0.000 0.941 162 M CB 2.055 34.721 32.600 0.109 0.000 1.704 162 M HN 0.656 nan 8.290 nan 0.000 0.479 163 E N 2.069 122.366 120.200 0.162 0.000 2.289 163 E HA 0.491 4.841 4.350 0.000 0.000 0.278 163 E C -1.120 175.604 176.600 0.206 0.000 1.032 163 E CA 0.124 56.614 56.400 0.149 0.000 0.854 163 E CB 1.106 30.906 29.700 0.166 0.000 1.046 163 E HN 0.745 nan 8.360 nan 0.000 0.409 164 T N 4.198 118.782 114.554 0.049 0.000 2.876 164 T HA 0.322 4.672 4.350 0.000 0.000 0.289 164 T C -0.387 174.011 174.700 -0.503 0.000 1.014 164 T CA -0.711 61.320 62.100 -0.116 0.000 0.986 164 T CB 1.376 70.267 68.868 0.038 0.000 1.021 164 T HN 0.458 nan 8.240 nan 0.000 0.458 165 R N 1.537 121.283 120.500 -1.256 0.000 2.500 165 R HA 0.624 4.964 4.340 0.000 0.000 0.275 165 R C -1.312 174.627 176.300 -0.601 0.000 1.051 165 R CA -0.424 55.048 56.100 -1.046 0.000 1.088 165 R CB 0.526 29.789 30.300 -1.729 0.000 1.063 165 R HN 0.418 nan 8.270 nan 0.000 0.511 166 V N 3.519 123.210 119.914 -0.372 0.000 2.376 166 V HA 0.505 4.625 4.120 0.000 0.000 0.287 166 V C 0.421 176.419 176.094 -0.160 0.000 1.015 166 V CA -0.530 61.645 62.300 -0.210 0.000 0.834 166 V CB 1.284 33.030 31.823 -0.129 0.000 1.001 166 V HN 0.990 nan 8.190 nan 0.000 0.428 167 G N 2.035 110.756 108.800 -0.132 0.000 2.597 167 G HA2 0.900 4.860 3.960 0.000 0.000 0.317 167 G HA3 0.900 4.860 3.960 0.000 0.000 0.317 167 G C 0.092 174.944 174.900 -0.080 0.000 1.230 167 G CA -0.018 45.023 45.100 -0.098 0.000 0.996 167 G HN 1.169 nan 8.290 nan 0.000 0.490 168 G N -1.352 107.404 108.800 -0.072 0.000 2.563 168 G HA2 0.526 4.486 3.960 0.000 0.000 0.068 168 G HA3 0.526 4.486 3.960 0.000 0.000 0.068 168 G C 0.564 175.425 174.900 -0.065 0.000 1.001 168 G CA 0.713 45.765 45.100 -0.081 0.000 1.188 168 G HN 1.346 nan 8.290 nan 0.000 0.512 169 G N 0.361 109.123 108.800 -0.063 0.000 3.311 169 G HA2 0.493 4.453 3.960 0.000 0.000 0.169 169 G HA3 0.493 4.453 3.960 0.000 0.000 0.169 169 G C 1.055 175.937 174.900 -0.029 0.000 1.852 169 G CA 1.394 46.468 45.100 -0.044 0.000 1.010 169 G HN 1.769 nan 8.290 nan 0.000 0.530 170 S N -0.352 115.340 115.700 -0.013 0.000 2.593 170 S HA 0.192 4.662 4.470 0.000 0.000 0.269 170 S C 1.592 176.191 174.600 -0.002 0.000 1.334 170 S CA 0.103 58.307 58.200 0.007 0.000 1.015 170 S CB 1.495 64.716 63.200 0.034 0.000 0.912 170 S HN 1.117 nan 8.310 nan 0.000 0.541 171 V N -0.350 119.555 119.914 -0.016 0.000 2.626 171 V HA -0.089 4.031 4.120 0.000 0.000 0.252 171 V C 2.169 178.252 176.094 -0.018 0.000 1.067 171 V CA 1.737 63.981 62.300 -0.094 0.000 1.081 171 V CB -1.817 29.831 31.823 -0.292 0.000 0.686 171 V HN 0.826 nan 8.190 nan 0.000 0.468 172 S N 0.646 116.427 115.700 0.136 0.000 2.368 172 S HA -0.184 4.286 4.470 0.000 0.000 0.225 172 S C 1.765 176.417 174.600 0.087 0.000 1.030 172 S CA 1.774 60.089 58.200 0.191 0.000 0.999 172 S CB -0.455 62.851 63.200 0.177 0.000 0.844 172 S HN 0.697 nan 8.310 nan 0.000 0.459 173 D N 1.392 121.822 120.400 0.050 0.000 2.120 173 D HA -0.055 4.585 4.640 0.000 0.000 0.202 173 D C 2.230 178.555 176.300 0.041 0.000 0.972 173 D CA 0.869 54.888 54.000 0.032 0.000 0.837 173 D CB -0.200 40.602 40.800 0.005 0.000 0.989 173 D HN 0.496 nan 8.370 nan 0.000 0.469 174 R N 1.125 121.638 120.500 0.023 0.000 2.189 174 R HA -0.002 4.338 4.340 0.000 0.000 0.223 174 R C 2.480 178.809 176.300 0.049 0.000 1.092 174 R CA 0.523 56.652 56.100 0.050 0.000 0.989 174 R CB -0.763 29.538 30.300 0.001 0.000 0.876 174 R HN 0.173 nan 8.270 nan 0.000 0.457 175 L N 1.401 122.638 121.223 0.023 0.000 1.989 175 L HA -0.214 4.126 4.340 0.000 0.000 0.211 175 L C 1.547 178.429 176.870 0.020 0.000 1.071 175 L CA 1.931 56.780 54.840 0.014 0.000 0.749 175 L CB -0.397 41.684 42.059 0.037 0.000 0.890 175 L HN 0.277 nan 8.230 nan 0.000 0.431 176 D N -1.159 119.266 120.400 0.041 0.000 2.078 176 D HA -0.279 4.361 4.640 0.000 0.000 0.193 176 D C 1.938 178.259 176.300 0.035 0.000 0.990 176 D CA 1.755 55.776 54.000 0.034 0.000 0.827 176 D CB -0.467 40.359 40.800 0.042 0.000 0.975 176 D HN 0.493 nan 8.370 nan 0.000 0.451 177 H N 1.242 120.293 119.070 -0.032 0.000 2.362 177 H HA -0.191 4.365 4.556 0.000 0.000 0.294 177 H C 1.784 177.079 175.328 -0.056 0.000 1.113 177 H CA 2.442 58.463 56.048 -0.045 0.000 1.253 177 H CB -0.330 29.399 29.762 -0.054 0.000 1.363 177 H HN 0.113 nan 8.280 nan 0.000 0.494 178 A N 0.629 123.354 122.820 -0.157 0.000 1.832 178 A HA -0.090 4.230 4.320 0.000 0.000 0.214 178 A C 2.720 180.201 177.584 -0.172 0.000 1.200 178 A CA 1.463 53.368 52.037 -0.219 0.000 0.610 178 A CB -1.112 17.815 19.000 -0.121 0.000 0.842 178 A HN 0.468 nan 8.150 nan 0.000 0.444 179 L N -0.281 120.886 121.223 -0.092 0.000 2.103 179 L HA -0.310 4.030 4.340 0.000 0.000 0.215 179 L C 2.237 179.065 176.870 -0.069 0.000 1.080 179 L CA 1.757 56.561 54.840 -0.060 0.000 0.764 179 L CB -0.790 41.256 42.059 -0.022 0.000 0.890 179 L HN 0.463 nan 8.230 nan 0.000 0.435 180 D N 0.120 120.467 120.400 -0.088 0.000 2.077 180 D HA -0.153 4.487 4.640 0.000 0.000 0.197 180 D C 2.218 178.456 176.300 -0.104 0.000 0.983 180 D CA 1.447 55.400 54.000 -0.078 0.000 0.841 180 D CB -0.205 40.556 40.800 -0.066 0.000 0.992 180 D HN 0.267 nan 8.370 nan 0.000 0.450 181 I N 1.161 121.622 120.570 -0.183 0.000 2.132 181 I HA -0.362 3.808 4.170 0.000 0.000 0.238 181 I C 2.589 178.638 176.117 -0.113 0.000 1.012 181 I CA 1.213 62.406 61.300 -0.178 0.000 1.288 181 I CB -0.966 36.857 38.000 -0.295 0.000 0.997 181 I HN -0.087 nan 8.210 nan 0.000 0.402 182 V N 0.880 120.720 119.914 -0.123 0.000 2.217 182 V HA -0.328 3.792 4.120 0.000 0.000 0.248 182 V C 2.563 178.638 176.094 -0.031 0.000 1.050 182 V CA 2.374 64.629 62.300 -0.076 0.000 1.007 182 V CB -0.866 30.906 31.823 -0.085 0.000 0.639 182 V HN 0.450 nan 8.190 nan 0.000 0.452 183 E N 0.232 120.417 120.200 -0.024 0.000 2.200 183 E HA -0.277 4.073 4.350 0.000 0.000 0.211 183 E C 1.767 178.361 176.600 -0.010 0.000 1.048 183 E CA 1.928 58.324 56.400 -0.007 0.000 0.851 183 E CB -0.732 28.963 29.700 -0.008 0.000 0.747 183 E HN 0.715 nan 8.360 nan 0.000 0.462 184 D N -0.840 119.550 120.400 -0.016 0.000 2.120 184 D HA -0.103 4.537 4.640 0.000 0.000 0.216 184 D C 1.669 177.971 176.300 0.004 0.000 0.999 184 D CA 1.945 55.941 54.000 -0.007 0.000 0.903 184 D CB -0.213 40.582 40.800 -0.009 0.000 1.104 184 D HN 0.405 nan 8.370 nan 0.000 0.466 185 G N -2.641 106.169 108.800 0.017 0.000 3.934 185 G HA2 0.336 4.296 3.960 0.000 0.000 0.212 185 G HA3 0.336 4.296 3.960 0.000 0.000 0.212 185 G C 1.011 175.953 174.900 0.070 0.000 1.126 185 G CA 0.746 45.873 45.100 0.045 0.000 0.877 185 G HN 0.588 nan 8.290 nan 0.000 0.556 186 G N 0.569 109.391 108.800 0.037 0.000 2.257 186 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 186 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 186 G C 0.323 175.315 174.900 0.153 0.000 0.984 186 G CA 0.840 45.958 45.100 0.029 0.000 0.626 186 G HN 0.894 nan 8.290 nan 0.000 0.540 187 E N 1.997 122.290 120.200 0.155 0.000 2.585 187 E HA 0.270 4.620 4.350 0.000 0.000 0.252 187 E C 0.588 177.350 176.600 0.270 0.000 0.981 187 E CA 0.205 56.721 56.400 0.195 0.000 0.943 187 E CB 0.044 29.804 29.700 0.100 0.000 0.923 187 E HN 0.710 nan 8.360 nan 0.000 0.486 188 H N 1.473 120.590 119.070 0.079 0.000 3.008 188 H HA 0.777 5.333 4.556 0.000 0.000 0.354 188 H C -1.548 173.848 175.328 0.113 0.000 1.252 188 H CA -0.955 55.139 56.048 0.076 0.000 1.117 188 H CB 1.017 30.831 29.762 0.087 0.000 1.857 188 H HN 0.437 nan 8.280 nan 0.000 0.547 189 A N 1.113 123.865 122.820 -0.113 0.000 2.485 189 A HA 0.457 4.777 4.320 0.000 0.000 0.292 189 A C 1.116 178.202 177.584 -0.830 0.000 1.147 189 A CA -0.507 51.286 52.037 -0.406 0.000 0.750 189 A CB 1.759 20.645 19.000 -0.190 0.000 1.331 189 A HN 0.790 nan 8.150 nan 0.000 0.419 190 M N 0.976 119.924 119.600 -1.086 0.000 2.144 190 M HA -0.196 4.284 4.480 0.000 0.000 0.260 190 M C 1.328 177.421 176.300 -0.345 0.000 1.067 190 M CA 2.244 57.041 55.300 -0.837 0.000 1.095 190 M CB -0.392 31.894 32.600 -0.523 0.000 1.365 190 M HN 0.790 nan 8.290 nan 0.000 0.406 191 N N 0.298 118.833 118.700 -0.275 0.000 2.166 191 N HA -0.162 4.578 4.740 0.000 0.000 0.186 191 N C 1.118 176.544 175.510 -0.140 0.000 1.019 191 N CA 1.851 54.804 53.050 -0.163 0.000 0.856 191 N CB -0.751 37.654 38.487 -0.136 0.000 0.993 191 N HN 0.471 nan 8.380 nan 0.000 0.426 192 D N 0.401 120.707 120.400 -0.156 0.000 2.263 192 D HA -0.007 4.633 4.640 0.000 0.000 0.208 192 D C 1.764 177.994 176.300 -0.117 0.000 0.971 192 D CA 0.690 54.631 54.000 -0.098 0.000 0.867 192 D CB 0.126 40.902 40.800 -0.039 0.000 0.929 192 D HN 0.398 nan 8.370 nan 0.000 0.492 193 I N -1.995 118.472 120.570 -0.171 0.000 3.673 193 I HA 0.091 4.261 4.170 0.000 0.000 0.281 193 I C 0.116 175.926 176.117 -0.510 0.000 1.182 193 I CA 0.039 61.154 61.300 -0.309 0.000 1.391 193 I CB 0.398 38.221 38.000 -0.296 0.000 1.383 193 I HN -0.197 nan 8.210 nan 0.000 0.456 194 F N 0.968 120.824 119.950 -0.157 0.000 2.518 194 F HA 0.618 5.145 4.527 0.000 0.000 0.338 194 F C 0.257 175.973 175.800 -0.140 0.000 1.065 194 F CA -0.806 57.113 58.000 -0.136 0.000 1.012 194 F CB 0.898 39.797 39.000 -0.168 0.000 1.297 194 F HN -0.177 nan 8.300 nan 0.000 0.489 195 R N 0.654 121.205 120.500 0.085 0.000 2.584 195 R HA 0.736 5.076 4.340 0.000 0.000 0.276 195 R C -1.621 174.674 176.300 -0.008 0.000 1.046 195 R CA -0.726 55.374 56.100 -0.001 0.000 0.906 195 R CB 1.419 31.701 30.300 -0.030 0.000 1.215 195 R HN 0.825 nan 8.270 nan 0.000 0.449 196 A N 2.273 125.071 122.820 -0.038 0.000 2.561 196 A HA 0.404 4.724 4.320 0.000 0.000 0.251 196 A C 1.262 178.810 177.584 -0.060 0.000 1.062 196 A CA 1.275 53.282 52.037 -0.049 0.000 0.761 196 A CB -0.819 18.154 19.000 -0.046 0.000 0.986 196 A HN 1.632 nan 8.150 nan 0.000 0.510 197 G N 2.057 110.801 108.800 -0.092 0.000 2.380 197 G HA2 -0.143 3.817 3.960 0.000 0.000 0.197 197 G HA3 -0.143 3.817 3.960 0.000 0.000 0.197 197 G C 0.040 174.793 174.900 -0.246 0.000 1.001 197 G CA 0.127 45.139 45.100 -0.146 0.000 0.668 197 G HN 0.798 nan 8.290 nan 0.000 0.483 198 E N -0.238 119.872 120.200 -0.150 0.000 2.345 198 E HA 0.537 4.887 4.350 0.000 0.000 0.259 198 E C -0.795 175.697 176.600 -0.179 0.000 1.117 198 E CA -0.580 55.744 56.400 -0.127 0.000 0.913 198 E CB 0.814 30.540 29.700 0.044 0.000 1.057 198 E HN 0.364 nan 8.360 nan 0.000 0.432 199 Y N 0.249 120.615 120.300 0.110 0.000 2.326 199 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 199 Y C 0.245 176.244 175.900 0.165 0.000 1.023 199 Y CA -0.683 57.484 58.100 0.111 0.000 1.143 199 Y CB 1.453 39.960 38.460 0.078 0.000 1.183 199 Y HN 0.471 nan 8.280 nan 0.000 0.485 200 A N 2.583 125.596 122.820 0.322 0.000 2.384 200 A HA 0.621 4.941 4.320 0.000 0.000 0.312 200 A C -1.300 176.427 177.584 0.239 0.000 1.113 200 A CA -0.925 51.301 52.037 0.315 0.000 0.779 200 A CB 0.993 20.150 19.000 0.260 0.000 1.307 200 A HN 0.638 nan 8.150 nan 0.000 0.436 201 D N 1.028 121.555 120.400 0.212 0.000 2.233 201 D HA 0.465 5.105 4.640 0.000 0.000 0.240 201 D C -0.838 175.575 176.300 0.187 0.000 1.074 201 D CA 0.088 54.190 54.000 0.169 0.000 0.838 201 D CB 1.768 42.657 40.800 0.149 0.000 1.124 201 D HN 0.141 nan 8.370 nan 0.000 0.475 202 V N 1.827 121.785 119.914 0.073 0.000 2.357 202 V HA 0.624 4.744 4.120 0.000 0.000 0.284 202 V C 0.390 176.422 176.094 -0.104 0.000 1.018 202 V CA -0.806 61.438 62.300 -0.094 0.000 0.841 202 V CB 1.200 32.875 31.823 -0.246 0.000 0.991 202 V HN 0.646 nan 8.190 nan 0.000 0.437 203 A N 3.707 126.416 122.820 -0.185 0.000 2.294 203 A HA 1.028 5.348 4.320 0.000 0.000 0.330 203 A C 0.350 177.732 177.584 -0.336 0.000 1.133 203 A CA 0.075 51.908 52.037 -0.340 0.000 0.836 203 A CB 1.557 20.093 19.000 -0.773 0.000 1.190 203 A HN 1.371 nan 8.150 nan 0.000 0.492 204 G N -1.372 107.256 108.800 -0.286 0.000 2.466 204 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 204 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 204 G C -1.780 172.977 174.900 -0.238 0.000 1.460 204 G CA -0.423 44.521 45.100 -0.261 0.000 0.791 204 G HN 1.031 nan 8.290 nan 0.000 0.505 205 V N 2.404 122.158 119.914 -0.267 0.000 2.304 205 V HA 0.409 4.529 4.120 0.000 0.000 0.269 205 V C 1.225 177.143 176.094 -0.292 0.000 1.036 205 V CA -0.020 62.078 62.300 -0.336 0.000 0.840 205 V CB 0.255 31.746 31.823 -0.553 0.000 1.036 205 V HN 1.183 nan 8.190 nan 0.000 0.466 206 T N 2.986 117.413 114.554 -0.211 0.000 2.779 206 T HA -0.037 4.313 4.350 0.000 0.000 0.348 206 T C 0.252 174.873 174.700 -0.131 0.000 1.090 206 T CA -0.171 61.832 62.100 -0.161 0.000 1.111 206 T CB 0.120 68.900 68.868 -0.148 0.000 1.026 206 T HN 0.605 nan 8.240 nan 0.000 0.547 207 K N 1.225 121.571 120.400 -0.090 0.000 2.451 207 K HA 0.324 4.644 4.320 0.000 0.000 0.280 207 K C 0.946 177.527 176.600 -0.033 0.000 1.020 207 K CA 0.059 56.321 56.287 -0.041 0.000 1.008 207 K CB 0.217 32.690 32.500 -0.045 0.000 0.917 207 K HN 0.803 nan 8.250 nan 0.000 0.478 208 G N 2.297 111.121 108.800 0.040 0.000 2.370 208 G HA2 0.081 4.041 3.960 0.000 0.000 0.272 208 G HA3 0.081 4.041 3.960 0.000 0.000 0.272 208 G C -0.067 174.808 174.900 -0.043 0.000 1.208 208 G CA -0.498 44.613 45.100 0.018 0.000 0.856 208 G HN 0.602 nan 8.290 nan 0.000 0.500 209 K N 2.283 122.638 120.400 -0.075 0.000 2.564 209 K HA 0.307 4.627 4.320 0.000 0.000 0.205 209 K C 1.444 178.009 176.600 -0.058 0.000 1.053 209 K CA 0.055 56.303 56.287 -0.065 0.000 1.072 209 K CB 0.954 33.410 32.500 -0.073 0.000 0.822 209 K HN 0.878 nan 8.250 nan 0.000 0.497 210 G N 2.136 110.897 108.800 -0.065 0.000 2.611 210 G HA2 -0.373 3.587 3.960 0.000 0.000 0.301 210 G HA3 -0.373 3.587 3.960 0.000 0.000 0.301 210 G C 0.050 174.930 174.900 -0.033 0.000 1.233 210 G CA 0.572 45.640 45.100 -0.053 0.000 0.993 210 G HN 0.348 nan 8.290 nan 0.000 0.553 211 T N -1.325 113.218 114.554 -0.018 0.000 2.794 211 T HA 0.737 5.087 4.350 0.000 0.000 0.280 211 T C -0.493 174.209 174.700 0.004 0.000 0.987 211 T CA -0.473 61.628 62.100 0.002 0.000 0.993 211 T CB 2.212 71.086 68.868 0.010 0.000 0.939 211 T HN 0.748 nan 8.240 nan 0.000 0.449 212 Q N 1.395 121.203 119.800 0.014 0.000 2.451 212 Q HA 0.604 4.944 4.340 0.000 0.000 0.281 212 Q C 0.320 176.350 176.000 0.050 0.000 1.099 212 Q CA -0.800 55.013 55.803 0.017 0.000 0.806 212 Q CB 2.156 30.890 28.738 -0.007 0.000 1.419 212 Q HN 0.996 nan 8.270 nan 0.000 0.427 213 G N 0.741 109.574 108.800 0.055 0.000 2.634 213 G HA2 0.284 4.244 3.960 0.000 0.000 0.255 213 G HA3 0.284 4.244 3.960 0.000 0.000 0.255 213 G C -1.778 173.204 174.900 0.136 0.000 1.205 213 G CA -0.921 44.231 45.100 0.087 0.000 0.884 213 G HN 0.322 nan 8.290 nan 0.000 0.549 214 P HA -0.113 nan 4.420 nan 0.000 0.216 214 P C 2.096 179.532 177.300 0.227 0.000 1.150 214 P CA 0.647 63.917 63.100 0.283 0.000 0.837 214 P CB 0.081 31.886 31.700 0.176 0.000 0.786 215 V N 0.540 120.535 119.914 0.136 0.000 2.255 215 V HA -0.285 3.835 4.120 0.000 0.000 0.247 215 V C 2.517 178.658 176.094 0.079 0.000 1.051 215 V CA 2.129 64.489 62.300 0.100 0.000 1.018 215 V CB -1.042 30.823 31.823 0.071 0.000 0.641 215 V HN 0.158 nan 8.190 nan 0.000 0.445 216 K N -0.152 120.281 120.400 0.054 0.000 2.031 216 K HA -0.147 4.173 4.320 0.000 0.000 0.205 216 K C 2.459 179.048 176.600 -0.019 0.000 1.049 216 K CA 1.239 57.535 56.287 0.014 0.000 0.939 216 K CB -0.128 32.372 32.500 -0.000 0.000 0.717 216 K HN 0.239 nan 8.250 nan 0.000 0.438 217 R N -0.842 119.647 120.500 -0.018 0.000 2.081 217 R HA -0.134 4.206 4.340 0.000 0.000 0.235 217 R C 0.734 176.816 176.300 -0.364 0.000 1.131 217 R CA 1.921 57.910 56.100 -0.184 0.000 0.960 217 R CB -0.009 30.203 30.300 -0.146 0.000 0.856 217 R HN 0.312 nan 8.270 nan 0.000 0.436 218 W N -0.983 120.325 121.300 0.013 0.000 2.702 218 W HA 0.383 5.043 4.660 0.000 0.000 0.369 218 W C 0.385 176.908 176.519 0.006 0.000 0.987 218 W CA 0.130 57.481 57.345 0.010 0.000 1.702 218 W CB 0.663 30.132 29.460 0.015 0.000 1.138 218 W HN 0.205 nan 8.180 nan 0.000 0.552 219 G N 2.284 111.185 108.800 0.169 0.000 2.359 219 G HA2 -0.115 3.845 3.960 0.000 0.000 0.298 219 G HA3 -0.115 3.845 3.960 0.000 0.000 0.298 219 G C -0.197 174.776 174.900 0.121 0.000 1.030 219 G CA 0.246 45.412 45.100 0.111 0.000 1.149 219 G HN 0.480 nan 8.290 nan 0.000 0.512 220 V N -2.357 117.632 119.914 0.126 0.000 2.612 220 V HA 0.725 4.845 4.120 0.000 0.000 0.301 220 V C 0.754 176.888 176.094 0.067 0.000 1.046 220 V CA -1.235 61.119 62.300 0.090 0.000 0.946 220 V CB 1.566 33.440 31.823 0.085 0.000 1.003 220 V HN 0.522 nan 8.190 nan 0.000 0.459 221 Q N 1.578 121.407 119.800 0.048 0.000 2.624 221 Q HA 0.196 4.536 4.340 0.000 0.000 0.256 221 Q C -0.152 175.879 176.000 0.050 0.000 1.119 221 Q CA 0.446 56.275 55.803 0.044 0.000 0.995 221 Q CB 0.487 29.245 28.738 0.033 0.000 1.318 221 Q HN 0.724 nan 8.270 nan 0.000 0.534 222 K N 1.029 121.460 120.400 0.052 0.000 2.106 222 K HA 0.343 4.663 4.320 0.000 0.000 0.246 222 K C -0.383 176.259 176.600 0.070 0.000 0.987 222 K CA -0.984 55.340 56.287 0.062 0.000 0.904 222 K CB 0.846 33.380 32.500 0.057 0.000 1.071 222 K HN 0.333 nan 8.250 nan 0.000 0.453 223 R N 1.885 122.441 120.500 0.092 0.000 2.623 223 R HA 0.076 4.416 4.340 0.000 0.000 0.271 223 R C 0.097 176.468 176.300 0.119 0.000 1.043 223 R CA 0.302 56.470 56.100 0.114 0.000 1.083 223 R CB 0.176 30.577 30.300 0.169 0.000 0.974 223 R HN 0.376 nan 8.270 nan 0.000 0.436 224 K N 0.759 121.247 120.400 0.145 0.000 2.166 224 K HA 0.423 4.743 4.320 0.000 0.000 0.245 224 K C 0.907 177.582 176.600 0.125 0.000 0.967 224 K CA -0.006 56.356 56.287 0.124 0.000 0.863 224 K CB 1.466 34.030 32.500 0.106 0.000 1.107 224 K HN 0.706 nan 8.250 nan 0.000 0.436 225 G N 2.125 110.958 108.800 0.054 0.000 2.672 225 G HA2 -0.433 3.527 3.960 0.000 0.000 0.324 225 G HA3 -0.433 3.527 3.960 0.000 0.000 0.324 225 G C 1.030 175.898 174.900 -0.053 0.000 1.286 225 G CA 1.089 46.184 45.100 -0.009 0.000 1.004 225 G HN 0.682 nan 8.290 nan 0.000 0.548 226 K N -0.201 120.093 120.400 -0.177 0.000 2.147 226 K HA -0.128 4.192 4.320 0.000 0.000 0.205 226 K C 2.325 178.838 176.600 -0.146 0.000 1.049 226 K CA 1.774 57.949 56.287 -0.186 0.000 0.936 226 K CB -0.270 32.076 32.500 -0.255 0.000 0.722 226 K HN 0.666 nan 8.250 nan 0.000 0.446 227 H N -0.150 118.944 119.070 0.041 0.000 2.387 227 H HA -0.076 4.480 4.556 0.000 0.000 0.299 227 H C 1.932 177.320 175.328 0.101 0.000 1.090 227 H CA 1.354 57.435 56.048 0.056 0.000 1.332 227 H CB -0.256 29.522 29.762 0.026 0.000 1.386 227 H HN 0.355 nan 8.280 nan 0.000 0.516 228 A N 1.056 123.979 122.820 0.171 0.000 2.125 228 A HA -0.121 4.199 4.320 0.000 0.000 0.219 228 A C 2.293 179.942 177.584 0.109 0.000 1.156 228 A CA 0.990 53.109 52.037 0.136 0.000 0.671 228 A CB -0.246 18.809 19.000 0.091 0.000 0.794 228 A HN 0.289 nan 8.150 nan 0.000 0.459 229 R N -1.255 119.301 120.500 0.092 0.000 2.362 229 R HA 0.082 4.422 4.340 0.000 0.000 0.227 229 R C 1.276 177.635 176.300 0.098 0.000 0.905 229 R CA 0.017 56.159 56.100 0.070 0.000 1.067 229 R CB 0.178 30.500 30.300 0.037 0.000 1.078 229 R HN 0.400 nan 8.270 nan 0.000 0.516 230 Q N -0.531 119.375 119.800 0.177 0.000 2.311 230 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 230 Q C 1.154 177.321 176.000 0.278 0.000 0.954 230 Q CA 1.280 57.238 55.803 0.257 0.000 0.885 230 Q CB 0.698 29.644 28.738 0.346 0.000 0.963 230 Q HN 0.507 nan 8.270 nan 0.000 0.471 231 G N -1.838 107.068 108.800 0.176 0.000 2.276 231 G HA2 -0.086 3.874 3.960 0.000 0.000 0.177 231 G HA3 -0.086 3.874 3.960 0.000 0.000 0.177 231 G C -0.769 173.832 174.900 -0.498 0.000 1.017 231 G CA -0.733 44.212 45.100 -0.259 0.000 0.750 231 G HN 0.087 nan 8.290 nan 0.000 0.506 232 W N 0.372 121.688 121.300 0.025 0.000 2.687 232 W HA 0.532 5.192 4.660 0.000 0.000 0.328 232 W C 0.395 176.932 176.519 0.030 0.000 1.012 232 W CA -0.738 56.621 57.345 0.024 0.000 1.262 232 W CB 1.186 30.659 29.460 0.022 0.000 1.331 232 W HN 0.069 nan 8.180 nan 0.000 0.433 233 R N 1.000 121.599 120.500 0.164 0.000 2.167 233 R HA 0.151 4.491 4.340 0.000 0.000 0.195 233 R C 0.774 177.141 176.300 0.110 0.000 1.027 233 R CA 0.408 56.579 56.100 0.119 0.000 1.114 233 R CB 0.567 30.904 30.300 0.061 0.000 1.075 233 R HN 0.224 nan 8.270 nan 0.000 0.538 234 R N 1.332 121.891 120.500 0.099 0.000 2.881 234 R HA 0.373 4.713 4.340 0.000 0.000 0.331 234 R C -0.762 175.599 176.300 0.103 0.000 1.207 234 R CA -0.251 55.903 56.100 0.089 0.000 1.265 234 R CB 0.885 31.223 30.300 0.064 0.000 1.351 234 R HN -0.135 nan 8.270 nan 0.000 0.613 235 R N 1.453 122.036 120.500 0.139 0.000 2.575 235 R HA 0.401 4.741 4.340 0.000 0.000 0.293 235 R C 0.422 176.783 176.300 0.101 0.000 0.983 235 R CA -0.873 55.313 56.100 0.144 0.000 0.887 235 R CB 2.108 32.557 30.300 0.248 0.000 1.184 235 R HN 0.247 nan 8.270 nan 0.000 0.445 236 I N -0.724 119.879 120.570 0.055 0.000 3.161 236 I HA 0.082 4.252 4.170 0.000 0.000 0.284 236 I C 1.364 177.465 176.117 -0.028 0.000 1.252 236 I CA 0.146 61.450 61.300 0.007 0.000 1.374 236 I CB 0.452 38.442 38.000 -0.017 0.000 1.359 236 I HN 0.718 nan 8.210 nan 0.000 0.606 237 G N 3.417 112.178 108.800 -0.065 0.000 2.480 237 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 237 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 237 G C 0.516 175.350 174.900 -0.110 0.000 1.200 237 G CA 1.092 46.123 45.100 -0.114 0.000 0.782 237 G HN 1.017 nan 8.290 nan 0.000 0.554 238 N N -1.696 116.955 118.700 -0.081 0.000 2.825 238 N HA 0.273 5.013 4.740 0.000 0.000 0.253 238 N C -0.261 175.212 175.510 -0.061 0.000 1.426 238 N CA -0.746 52.259 53.050 -0.074 0.000 0.851 238 N CB 1.063 39.502 38.487 -0.079 0.000 1.470 238 N HN -0.007 nan 8.380 nan 0.000 0.517 239 L N -0.169 121.020 121.223 -0.057 0.000 2.653 239 L HA 0.429 4.769 4.340 0.000 0.000 0.231 239 L C 0.949 177.788 176.870 -0.052 0.000 1.153 239 L CA 0.253 55.060 54.840 -0.054 0.000 0.933 239 L CB -0.476 41.556 42.059 -0.044 0.000 1.175 239 L HN 0.938 nan 8.230 nan 0.000 0.473 240 G N -0.232 108.539 108.800 -0.047 0.000 2.359 240 G HA2 0.064 4.024 3.960 0.000 0.000 0.314 240 G HA3 0.064 4.024 3.960 0.000 0.000 0.314 240 G C -3.111 171.781 174.900 -0.013 0.000 1.364 240 G CA -0.927 44.154 45.100 -0.031 0.000 0.978 240 G HN -0.174 nan 8.290 nan 0.000 0.615 241 P HA 0.195 nan 4.420 nan 0.000 0.282 241 P C 0.500 177.875 177.300 0.125 0.000 1.287 241 P CA -0.490 62.649 63.100 0.065 0.000 0.792 241 P CB 0.971 32.711 31.700 0.065 0.000 1.163 242 W N 0.557 121.841 121.300 -0.027 0.000 2.354 242 W HA -0.043 4.617 4.660 0.000 0.000 0.315 242 W C -0.002 176.505 176.519 -0.020 0.000 1.206 242 W CA 1.428 58.760 57.345 -0.023 0.000 1.290 242 W CB -0.606 28.841 29.460 -0.021 0.000 1.152 242 W HN 0.277 nan 8.180 nan 0.000 0.489 243 N N 0.477 119.359 118.700 0.304 0.000 2.284 243 N HA 0.218 4.958 4.740 0.000 0.000 0.300 243 N C -2.553 173.007 175.510 0.084 0.000 1.047 243 N CA -1.284 51.862 53.050 0.160 0.000 0.821 243 N CB 1.864 40.396 38.487 0.076 0.000 1.337 243 N HN -0.191 nan 8.380 nan 0.000 0.482 244 P HA 0.046 nan 4.420 nan 0.000 0.267 244 P C -0.210 177.132 177.300 0.071 0.000 1.209 244 P CA -0.142 62.990 63.100 0.054 0.000 0.763 244 P CB 0.220 31.936 31.700 0.027 0.000 0.816 245 S N 4.693 120.448 115.700 0.092 0.000 4.117 245 S HA 0.207 4.677 4.470 0.000 0.000 0.191 245 S C 0.527 175.149 174.600 0.036 0.000 1.308 245 S CA -0.646 57.605 58.200 0.084 0.000 0.906 245 S CB -0.875 62.397 63.200 0.120 0.000 1.565 245 S HN 0.684 nan 8.310 nan 0.000 0.439 246 R N -1.380 119.131 120.500 0.019 0.000 2.739 246 R HA 0.430 4.770 4.340 0.000 0.000 0.266 246 R C -2.115 174.182 176.300 -0.006 0.000 1.044 246 R CA -1.048 55.055 56.100 0.004 0.000 0.885 246 R CB 0.425 30.729 30.300 0.007 0.000 1.260 246 R HN 0.084 nan 8.270 nan 0.000 0.477 247 V N 2.548 122.453 119.914 -0.014 0.000 2.461 247 V HA 0.361 4.481 4.120 0.000 0.000 0.275 247 V C 0.606 176.685 176.094 -0.026 0.000 1.047 247 V CA -0.498 61.788 62.300 -0.024 0.000 0.955 247 V CB 1.154 32.960 31.823 -0.028 0.000 0.988 247 V HN 0.556 nan 8.190 nan 0.000 0.471 248 R N 2.553 123.031 120.500 -0.036 0.000 2.490 248 R HA 0.189 4.529 4.340 0.000 0.000 0.278 248 R C 1.414 177.679 176.300 -0.057 0.000 1.069 248 R CA 0.233 56.309 56.100 -0.040 0.000 1.080 248 R CB 0.900 31.174 30.300 -0.044 0.000 1.030 248 R HN 0.897 nan 8.270 nan 0.000 0.491 249 S N -0.237 115.435 115.700 -0.046 0.000 2.507 249 S HA -0.131 4.339 4.470 0.000 0.000 0.235 249 S C 1.633 176.172 174.600 -0.101 0.000 0.988 249 S CA 1.239 59.409 58.200 -0.050 0.000 0.944 249 S CB -0.281 62.910 63.200 -0.015 0.000 0.762 249 S HN 0.812 nan 8.310 nan 0.000 0.526 250 T N 0.005 114.490 114.554 -0.114 0.000 3.148 250 T HA 0.172 4.522 4.350 0.000 0.000 0.253 250 T C 0.623 175.157 174.700 -0.277 0.000 1.134 250 T CA 0.242 62.242 62.100 -0.168 0.000 1.051 250 T CB -0.766 68.039 68.868 -0.105 0.000 0.959 250 T HN 0.507 nan 8.240 nan 0.000 0.525 251 V N 1.576 121.336 119.914 -0.257 0.000 2.498 251 V HA 0.522 4.642 4.120 0.000 0.000 0.279 251 V C -2.597 173.214 176.094 -0.473 0.000 1.048 251 V CA -2.737 59.386 62.300 -0.296 0.000 0.967 251 V CB 0.895 32.613 31.823 -0.174 0.000 0.988 251 V HN 0.102 nan 8.190 nan 0.000 0.473 252 P HA 0.185 nan 4.420 nan 0.000 0.261 252 P C -0.786 176.296 177.300 -0.363 0.000 1.203 252 P CA 0.398 62.928 63.100 -0.950 0.000 0.767 252 P CB 0.475 31.798 31.700 -0.627 0.000 0.785 253 Q N 0.641 120.338 119.800 -0.172 0.000 2.495 253 Q HA 0.245 4.585 4.340 0.000 0.000 0.287 253 Q C -0.155 175.987 176.000 0.237 0.000 1.078 253 Q CA -1.020 54.815 55.803 0.053 0.000 0.793 253 Q CB 1.947 30.699 28.738 0.023 0.000 1.459 253 Q HN 0.468 nan 8.270 nan 0.000 0.422 254 Q N 0.351 120.249 119.800 0.164 0.000 2.479 254 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 254 Q C -0.482 175.612 176.000 0.157 0.000 1.071 254 Q CA 1.093 56.988 55.803 0.154 0.000 0.935 254 Q CB 0.481 29.275 28.738 0.094 0.000 1.295 254 Q HN 0.805 nan 8.270 nan 0.000 0.476 255 G N 1.727 110.602 108.800 0.126 0.000 2.327 255 G HA2 -0.018 3.942 3.960 0.000 0.000 0.291 255 G HA3 -0.018 3.942 3.960 0.000 0.000 0.291 255 G C -1.601 173.345 174.900 0.078 0.000 1.290 255 G CA -0.805 44.361 45.100 0.109 0.000 0.857 255 G HN 0.532 nan 8.290 nan 0.000 0.520 256 Q N 0.981 120.832 119.800 0.084 0.000 2.289 256 Q HA 0.460 4.800 4.340 0.000 0.000 0.273 256 Q C 0.142 176.203 176.000 0.103 0.000 1.029 256 Q CA 0.628 56.477 55.803 0.077 0.000 0.896 256 Q CB 0.667 29.469 28.738 0.106 0.000 1.182 256 Q HN 0.935 nan 8.270 nan 0.000 0.385 257 T N 0.133 114.692 114.554 0.008 0.000 2.848 257 T HA 0.758 5.108 4.350 0.000 0.000 0.285 257 T C 0.078 174.624 174.700 -0.257 0.000 0.995 257 T CA 0.107 62.178 62.100 -0.047 0.000 0.970 257 T CB 1.678 70.504 68.868 -0.071 0.000 0.976 257 T HN 0.813 nan 8.240 nan 0.000 0.441 258 G N 1.838 110.249 108.800 -0.648 0.000 2.712 258 G HA2 0.190 4.150 3.960 0.000 0.000 0.683 258 G HA3 0.190 4.150 3.960 0.000 0.000 0.683 258 G C -0.341 174.145 174.900 -0.690 0.000 1.320 258 G CA -0.074 44.668 45.100 -0.598 0.000 0.847 258 G HN 2.132 nan 8.290 nan 0.000 0.553 259 Y N 0.065 120.095 120.300 -0.450 0.000 3.125 259 Y HA -0.227 4.323 4.550 0.000 0.000 0.200 259 Y C 0.498 176.283 175.900 -0.192 0.000 1.373 259 Y CA 1.887 59.833 58.100 -0.256 0.000 1.180 259 Y CB -1.678 36.678 38.460 -0.173 0.000 1.381 259 Y HN 0.870 nan 8.280 nan 0.000 0.501 260 H N -0.138 118.872 119.070 -0.099 0.000 2.679 260 H HA 0.402 4.958 4.556 0.000 0.000 0.367 260 H C -0.236 175.000 175.328 -0.153 0.000 1.162 260 H CA -0.863 55.131 56.048 -0.091 0.000 1.181 260 H CB 1.305 31.032 29.762 -0.059 0.000 1.693 260 H HN 0.385 nan 8.280 nan 0.000 0.538 261 Q N 2.593 122.394 119.800 0.001 0.000 2.314 261 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 261 Q C -0.745 175.234 176.000 -0.035 0.000 0.954 261 Q CA -0.523 55.229 55.803 -0.086 0.000 0.890 261 Q CB 0.589 29.259 28.738 -0.114 0.000 1.210 261 Q HN 0.492 nan 8.270 nan 0.000 0.410 262 R N 2.440 122.893 120.500 -0.079 0.000 2.651 262 R HA 0.385 4.725 4.340 0.000 0.000 0.278 262 R C -1.340 174.913 176.300 -0.078 0.000 1.010 262 R CA -0.664 55.421 56.100 -0.025 0.000 0.896 262 R CB 2.367 32.649 30.300 -0.029 0.000 1.211 262 R HN 0.631 nan 8.270 nan 0.000 0.456 263 T N 1.792 116.330 114.554 -0.027 0.000 2.963 263 T HA 0.186 4.536 4.350 0.000 0.000 0.343 263 T C -0.155 174.558 174.700 0.022 0.000 1.146 263 T CA -0.467 61.617 62.100 -0.028 0.000 1.016 263 T CB 0.741 69.608 68.868 -0.001 0.000 1.046 263 T HN 0.349 nan 8.240 nan 0.000 0.496 264 E N 3.105 123.307 120.200 0.002 0.000 2.180 264 E HA 0.312 4.662 4.350 0.000 0.000 0.283 264 E C -0.453 176.171 176.600 0.041 0.000 1.061 264 E CA -0.534 55.875 56.400 0.015 0.000 0.861 264 E CB 0.319 30.010 29.700 -0.014 0.000 1.056 264 E HN 0.317 nan 8.360 nan 0.000 0.407 265 L N 4.295 125.544 121.223 0.044 0.000 2.439 265 L HA 0.183 4.523 4.340 0.000 0.000 0.261 265 L C 0.112 177.008 176.870 0.043 0.000 1.153 265 L CA 0.040 54.907 54.840 0.047 0.000 0.808 265 L CB 0.441 42.516 42.059 0.027 0.000 1.126 265 L HN 0.633 nan 8.230 nan 0.000 0.460 266 N N 1.090 119.822 118.700 0.055 0.000 2.669 266 N HA -0.191 4.549 4.740 0.000 0.000 0.266 266 N C -0.912 174.693 175.510 0.158 0.000 1.024 266 N CA 0.688 53.767 53.050 0.049 0.000 0.766 266 N CB -0.891 37.510 38.487 -0.143 0.000 0.898 266 N HN 0.380 nan 8.380 nan 0.000 0.548 267 K N 1.118 121.653 120.400 0.224 0.000 2.234 267 K HA 0.228 4.548 4.320 0.000 0.000 0.277 267 K C 0.751 177.527 176.600 0.294 0.000 1.038 267 K CA -0.443 55.976 56.287 0.220 0.000 0.888 267 K CB 1.647 34.233 32.500 0.142 0.000 1.091 267 K HN 0.277 nan 8.250 nan 0.000 0.467 268 R N 3.576 124.242 120.500 0.277 0.000 2.389 268 R HA 0.170 4.510 4.340 0.000 0.000 0.295 268 R C -0.247 176.057 176.300 0.008 0.000 1.075 268 R CA -0.341 55.792 56.100 0.056 0.000 1.005 268 R CB 0.359 30.670 30.300 0.019 0.000 0.987 268 R HN 0.499 nan 8.270 nan 0.000 0.452 269 L N 7.101 128.290 121.223 -0.056 0.000 2.385 269 L HA 0.082 4.422 4.340 0.000 0.000 0.285 269 L C 1.321 178.161 176.870 -0.050 0.000 1.125 269 L CA -0.525 54.288 54.840 -0.045 0.000 0.890 269 L CB 0.665 42.680 42.059 -0.074 0.000 1.251 269 L HN 0.736 nan 8.230 nan 0.000 0.445 270 I N 1.210 121.771 120.570 -0.015 0.000 2.361 270 I HA -0.120 4.050 4.170 0.000 0.000 0.251 270 I C 0.727 176.843 176.117 -0.002 0.000 1.133 270 I CA 1.322 62.617 61.300 -0.007 0.000 1.413 270 I CB -0.703 37.307 38.000 0.016 0.000 1.073 270 I HN 0.705 nan 8.210 nan 0.000 0.424 271 D N -1.365 119.039 120.400 0.008 0.000 2.720 271 D HA 0.338 4.978 4.640 0.000 0.000 0.239 271 D C -1.230 175.067 176.300 -0.005 0.000 1.218 271 D CA -0.459 53.548 54.000 0.011 0.000 0.748 271 D CB 1.168 42.004 40.800 0.059 0.000 1.387 271 D HN -0.064 nan 8.370 nan 0.000 0.438 272 I N 2.716 123.237 120.570 -0.081 0.000 2.521 272 I HA 0.657 4.827 4.170 0.000 0.000 0.277 272 I C 0.633 176.564 176.117 -0.310 0.000 1.054 272 I CA -0.436 60.754 61.300 -0.184 0.000 1.117 272 I CB 1.412 39.306 38.000 -0.177 0.000 1.217 272 I HN 0.425 nan 8.210 nan 0.000 0.469 273 G N 4.316 112.714 108.800 -0.670 0.000 3.217 273 G HA2 0.747 4.707 3.960 0.000 0.000 0.213 273 G HA3 0.747 4.707 3.960 0.000 0.000 0.213 273 G C -1.330 172.995 174.900 -0.959 0.000 1.294 273 G CA -0.299 44.355 45.100 -0.743 0.000 0.987 273 G HN 0.522 nan 8.290 nan 0.000 0.584 274 E N -1.831 118.006 120.200 -0.605 0.000 2.381 274 E HA 0.505 4.855 4.350 0.000 0.000 0.286 274 E C -0.197 176.423 176.600 0.035 0.000 0.960 274 E CA 0.081 56.331 56.400 -0.250 0.000 0.793 274 E CB 1.287 30.902 29.700 -0.141 0.000 1.225 274 E HN 1.745 nan 8.360 nan 0.000 0.420 275 G N 3.469 112.386 108.800 0.194 0.000 2.255 275 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 275 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 275 G C -0.889 174.157 174.900 0.243 0.000 1.307 275 G CA 0.055 45.266 45.100 0.186 0.000 1.162 275 G HN 0.724 nan 8.290 nan 0.000 0.494 276 D N -0.605 119.891 120.400 0.159 0.000 2.593 276 D HA 0.448 5.088 4.640 0.000 0.000 0.241 276 D C 1.083 177.411 176.300 0.046 0.000 1.257 276 D CA 0.211 54.268 54.000 0.096 0.000 0.828 276 D CB 0.878 41.712 40.800 0.056 0.000 1.049 276 D HN 0.316 nan 8.370 nan 0.000 0.490 277 E N 1.158 121.417 120.200 0.100 0.000 2.118 277 E HA -0.090 4.260 4.350 0.000 0.000 0.195 277 E C -0.510 176.039 176.600 -0.085 0.000 0.992 277 E CA 1.373 57.800 56.400 0.046 0.000 0.804 277 E CB -0.814 28.984 29.700 0.163 0.000 0.741 277 E HN 0.432 nan 8.360 nan 0.000 0.458 278 P HA 0.077 nan 4.420 nan 0.000 0.252 278 P C -0.237 176.985 177.300 -0.130 0.000 1.218 278 P CA 0.352 63.312 63.100 -0.233 0.000 0.807 278 P CB 0.382 31.805 31.700 -0.461 0.000 1.072 279 T N 1.044 115.523 114.554 -0.125 0.000 2.908 279 T HA 0.133 4.483 4.350 0.000 0.000 0.325 279 T C 0.526 174.969 174.700 -0.429 0.000 1.092 279 T CA 0.421 62.367 62.100 -0.257 0.000 1.125 279 T CB 0.597 69.391 68.868 -0.123 0.000 1.016 279 T HN -0.219 nan 8.240 nan 0.000 0.550 280 V N 2.157 121.622 119.914 -0.749 0.000 2.850 280 V HA 0.254 4.374 4.120 0.000 0.000 0.315 280 V C 0.112 176.022 176.094 -0.307 0.000 1.064 280 V CA -1.018 60.969 62.300 -0.522 0.000 0.979 280 V CB 1.842 33.265 31.823 -0.666 0.000 1.039 280 V HN 0.797 nan 8.190 nan 0.000 0.452 281 D N 2.588 122.879 120.400 -0.182 0.000 2.358 281 D HA 0.415 5.055 4.640 0.000 0.000 0.258 281 D C 1.028 177.274 176.300 -0.089 0.000 1.223 281 D CA 1.499 55.435 54.000 -0.108 0.000 0.886 281 D CB 1.131 41.893 40.800 -0.064 0.000 1.120 281 D HN 0.985 nan 8.370 nan 0.000 0.482 282 G N 1.786 110.544 108.800 -0.071 0.000 2.218 282 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 282 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 282 G C 0.599 175.474 174.900 -0.042 0.000 0.994 282 G CA 0.161 45.235 45.100 -0.044 0.000 0.637 282 G HN 1.220 nan 8.290 nan 0.000 0.505 283 G N -0.937 107.809 108.800 -0.090 0.000 2.719 283 G HA2 0.218 4.178 3.960 0.000 0.000 0.686 283 G HA3 0.218 4.178 3.960 0.000 0.000 0.686 283 G C -0.200 174.682 174.900 -0.030 0.000 1.201 283 G CA -0.189 44.873 45.100 -0.064 0.000 0.768 283 G HN 1.219 nan 8.290 nan 0.000 0.629 284 F N 0.481 120.488 119.950 0.095 0.000 2.602 284 F HA 0.244 4.771 4.527 0.000 0.000 0.385 284 F C 1.774 177.644 175.800 0.115 0.000 1.063 284 F CA 0.018 58.080 58.000 0.103 0.000 1.233 284 F CB 0.680 39.768 39.000 0.147 0.000 1.067 284 F HN 0.398 nan 8.300 nan 0.000 0.564 285 V N 5.608 125.681 119.914 0.266 0.000 2.617 285 V HA -0.158 3.962 4.120 0.000 0.000 0.304 285 V C 0.924 177.129 176.094 0.184 0.000 1.040 285 V CA -0.061 62.341 62.300 0.170 0.000 1.149 285 V CB 0.053 31.948 31.823 0.119 0.000 0.914 285 V HN 0.971 nan 8.190 nan 0.000 0.487 286 N N 1.790 120.571 118.700 0.134 0.000 2.732 286 N HA -0.275 4.465 4.740 0.000 0.000 0.250 286 N C 0.127 175.742 175.510 0.175 0.000 1.097 286 N CA 2.012 55.133 53.050 0.118 0.000 0.812 286 N CB -0.805 37.739 38.487 0.096 0.000 1.148 286 N HN 0.932 nan 8.380 nan 0.000 0.572 287 Y N -0.904 119.444 120.300 0.081 0.000 3.127 287 Y HA 0.508 5.059 4.550 0.000 0.000 0.196 287 Y C 1.460 177.414 175.900 0.090 0.000 0.920 287 Y CA 1.673 59.820 58.100 0.078 0.000 1.664 287 Y CB 0.342 38.854 38.460 0.086 0.000 1.399 287 Y HN 0.116 nan 8.280 nan 0.000 0.435 288 G N 0.276 109.190 108.800 0.190 0.000 2.373 288 G HA2 0.151 4.111 3.960 0.000 0.000 0.250 288 G HA3 0.151 4.111 3.960 0.000 0.000 0.250 288 G C -1.695 173.354 174.900 0.248 0.000 1.304 288 G CA -0.825 44.309 45.100 0.056 0.000 0.948 288 G HN 0.136 nan 8.290 nan 0.000 0.474 289 E N -0.642 119.645 120.200 0.145 0.000 2.191 289 E HA 0.572 4.922 4.350 0.000 0.000 0.274 289 E C -0.736 176.001 176.600 0.229 0.000 0.948 289 E CA -0.769 55.726 56.400 0.158 0.000 0.802 289 E CB 2.830 32.566 29.700 0.060 0.000 1.137 289 E HN 0.310 nan 8.360 nan 0.000 0.397 290 V N 2.079 122.149 119.914 0.261 0.000 2.532 290 V HA 0.297 4.417 4.120 0.000 0.000 0.295 290 V C -0.502 175.693 176.094 0.167 0.000 1.041 290 V CA -0.283 62.175 62.300 0.262 0.000 0.926 290 V CB 1.559 33.568 31.823 0.309 0.000 0.992 290 V HN 0.766 nan 8.190 nan 0.000 0.457 291 D N 2.443 122.948 120.400 0.175 0.000 2.684 291 D HA 0.520 5.160 4.640 0.000 0.000 0.233 291 D C -0.258 176.134 176.300 0.153 0.000 1.374 291 D CA 0.802 54.892 54.000 0.149 0.000 0.906 291 D CB 0.356 41.215 40.800 0.099 0.000 1.526 291 D HN 0.940 nan 8.370 nan 0.000 0.518 292 G N 1.740 110.661 108.800 0.203 0.000 2.344 292 G HA2 0.275 4.235 3.960 0.000 0.000 0.282 292 G HA3 0.275 4.235 3.960 0.000 0.000 0.282 292 G C -2.945 172.051 174.900 0.159 0.000 1.281 292 G CA -0.807 44.384 45.100 0.151 0.000 0.877 292 G HN 0.108 nan 8.290 nan 0.000 0.494 293 P HA 0.379 nan 4.420 nan 0.000 0.261 293 P C -1.097 176.269 177.300 0.110 0.000 1.203 293 P CA 0.627 63.737 63.100 0.018 0.000 0.767 293 P CB -0.191 31.537 31.700 0.046 0.000 0.785 294 Y N 0.444 120.760 120.300 0.028 0.000 2.644 294 Y HA 0.833 5.383 4.550 0.000 0.000 0.338 294 Y C -0.971 174.910 175.900 -0.032 0.000 1.119 294 Y CA -1.256 56.856 58.100 0.022 0.000 1.060 294 Y CB 0.660 39.142 38.460 0.038 0.000 1.294 294 Y HN 0.109 nan 8.280 nan 0.000 0.472 295 T N 2.717 117.445 114.554 0.290 0.000 2.900 295 T HA 0.597 4.947 4.350 0.000 0.000 0.295 295 T C -1.182 173.632 174.700 0.190 0.000 1.044 295 T CA -0.685 61.484 62.100 0.114 0.000 0.995 295 T CB 1.407 70.180 68.868 -0.157 0.000 1.072 295 T HN 0.654 nan 8.240 nan 0.000 0.473 296 L N 2.681 123.986 121.223 0.135 0.000 2.294 296 L HA 0.576 4.916 4.340 0.000 0.000 0.283 296 L C -0.617 176.288 176.870 0.059 0.000 1.015 296 L CA -0.997 53.895 54.840 0.087 0.000 0.831 296 L CB 1.433 43.543 42.059 0.085 0.000 1.217 296 L HN 0.334 nan 8.230 nan 0.000 0.420 297 V N 3.561 123.516 119.914 0.068 0.000 2.407 297 V HA 0.190 4.310 4.120 0.000 0.000 0.278 297 V C 0.470 176.596 176.094 0.053 0.000 1.037 297 V CA -0.794 61.555 62.300 0.081 0.000 0.900 297 V CB 1.681 33.577 31.823 0.123 0.000 0.983 297 V HN 0.637 nan 8.190 nan 0.000 0.459 298 K N 3.931 124.366 120.400 0.059 0.000 2.447 298 K HA 0.388 4.708 4.320 0.000 0.000 0.281 298 K C 0.867 177.496 176.600 0.049 0.000 1.031 298 K CA 1.131 57.451 56.287 0.056 0.000 1.019 298 K CB -0.115 32.430 32.500 0.076 0.000 0.918 298 K HN 1.109 nan 8.250 nan 0.000 0.476 299 G N 2.695 111.516 108.800 0.035 0.000 2.562 299 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 299 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 299 G C -0.521 174.381 174.900 0.003 0.000 1.269 299 G CA -0.089 45.024 45.100 0.021 0.000 0.919 299 G HN 0.919 nan 8.290 nan 0.000 0.574 300 S N -1.167 114.529 115.700 -0.008 0.000 2.632 300 S HA 0.742 5.212 4.470 0.000 0.000 0.271 300 S C -0.213 174.363 174.600 -0.040 0.000 1.260 300 S CA -0.060 58.122 58.200 -0.029 0.000 1.010 300 S CB 2.135 65.314 63.200 -0.034 0.000 0.965 300 S HN 1.636 nan 8.310 nan 0.000 0.534 301 V N 2.636 122.510 119.914 -0.066 0.000 2.709 301 V HA 0.522 4.642 4.120 0.000 0.000 0.308 301 V C -2.193 173.837 176.094 -0.107 0.000 1.062 301 V CA -1.956 60.288 62.300 -0.093 0.000 0.901 301 V CB 1.713 33.466 31.823 -0.117 0.000 1.003 301 V HN 0.895 nan 8.190 nan 0.000 0.425 302 P HA 0.325 nan 4.420 nan 0.000 0.270 302 P C 0.250 177.471 177.300 -0.131 0.000 1.227 302 P CA 0.964 63.991 63.100 -0.122 0.000 0.788 302 P CB 0.566 32.187 31.700 -0.131 0.000 0.926 303 G N 0.583 109.311 108.800 -0.121 0.000 2.746 303 G HA2 -0.057 3.903 3.960 0.000 0.000 0.685 303 G HA3 -0.057 3.903 3.960 0.000 0.000 0.685 303 G C -3.150 171.703 174.900 -0.078 0.000 1.350 303 G CA -0.658 44.378 45.100 -0.108 0.000 0.837 303 G HN 0.667 nan 8.290 nan 0.000 0.564 304 P HA 0.390 nan 4.420 nan 0.000 0.292 304 P C -0.737 176.559 177.300 -0.007 0.000 1.300 304 P CA -0.728 62.359 63.100 -0.022 0.000 0.900 304 P CB 1.193 32.896 31.700 0.006 0.000 1.139 305 D N 2.718 123.112 120.400 -0.010 0.000 2.658 305 D HA -0.093 4.548 4.640 0.000 0.000 0.230 305 D C 0.867 177.260 176.300 0.154 0.000 1.118 305 D CA 1.087 55.091 54.000 0.006 0.000 0.848 305 D CB 0.163 40.986 40.800 0.040 0.000 1.160 305 D HN 0.500 nan 8.370 nan 0.000 0.497 306 K N -0.397 120.140 120.400 0.228 0.000 3.565 306 K HA -0.162 4.158 4.320 0.000 0.000 0.250 306 K C 0.766 177.537 176.600 0.285 0.000 1.126 306 K CA 0.444 56.923 56.287 0.319 0.000 0.997 306 K CB -0.604 32.025 32.500 0.215 0.000 1.331 306 K HN 0.380 nan 8.250 nan 0.000 0.561 307 R N 1.458 122.057 120.500 0.164 0.000 2.637 307 R HA 0.335 4.675 4.340 0.000 0.000 0.269 307 R C -0.530 175.807 176.300 0.061 0.000 1.089 307 R CA -0.405 55.760 56.100 0.109 0.000 1.177 307 R CB 0.424 30.723 30.300 -0.002 0.000 1.091 307 R HN 0.095 nan 8.270 nan 0.000 0.540 308 L N 4.283 125.464 121.223 -0.070 0.000 2.260 308 L HA 0.284 4.624 4.340 0.000 0.000 0.289 308 L C -0.757 175.929 176.870 -0.308 0.000 1.057 308 L CA -0.299 54.326 54.840 -0.358 0.000 0.811 308 L CB 1.262 43.121 42.059 -0.332 0.000 1.184 308 L HN 0.397 nan 8.230 nan 0.000 0.429 309 V N 3.164 122.869 119.914 -0.349 0.000 2.850 309 V HA 0.723 4.843 4.120 0.000 0.000 0.315 309 V C -0.135 175.729 176.094 -0.383 0.000 1.064 309 V CA -0.873 61.209 62.300 -0.364 0.000 0.979 309 V CB 1.710 33.288 31.823 -0.409 0.000 1.039 309 V HN 0.789 nan 8.190 nan 0.000 0.452 310 R N 1.874 122.148 120.500 -0.376 0.000 2.621 310 R HA 0.615 4.955 4.340 0.000 0.000 0.292 310 R C -1.659 174.616 176.300 -0.041 0.000 0.969 310 R CA -0.363 55.661 56.100 -0.126 0.000 0.887 310 R CB 2.163 32.474 30.300 0.019 0.000 1.180 310 R HN 0.749 nan 8.270 nan 0.000 0.450 311 F N 1.593 121.703 119.950 0.266 0.000 2.440 311 F HA 0.583 5.110 4.527 0.000 0.000 0.328 311 F C 0.794 176.757 175.800 0.270 0.000 1.070 311 F CA -0.585 57.518 58.000 0.172 0.000 1.011 311 F CB 1.096 39.955 39.000 -0.235 0.000 1.226 311 F HN 0.169 nan 8.300 nan 0.000 0.491 312 R N 1.664 122.409 120.500 0.407 0.000 2.579 312 R HA 0.352 4.692 4.340 0.000 0.000 0.260 312 R C -3.493 173.027 176.300 0.368 0.000 1.103 312 R CA -1.889 54.338 56.100 0.212 0.000 0.942 312 R CB 2.285 32.213 30.300 -0.620 0.000 1.251 312 R HN 0.241 nan 8.270 nan 0.000 0.450 313 P HA 0.057 nan 4.420 nan 0.000 0.265 313 P C -0.558 176.834 177.300 0.155 0.000 1.222 313 P CA 0.191 63.431 63.100 0.232 0.000 0.767 313 P CB 0.788 32.500 31.700 0.020 0.000 0.801 314 A N 4.067 127.003 122.820 0.193 0.000 2.589 314 A HA -0.062 4.258 4.320 0.000 0.000 0.259 314 A C 1.516 179.144 177.584 0.073 0.000 1.000 314 A CA 0.520 52.637 52.037 0.133 0.000 0.847 314 A CB -0.614 18.487 19.000 0.168 0.000 0.885 314 A HN 0.578 nan 8.150 nan 0.000 0.508 315 V N 1.240 121.176 119.914 0.036 0.000 3.041 315 V HA 0.099 4.219 4.120 0.000 0.000 0.260 315 V C 0.946 177.048 176.094 0.013 0.000 1.105 315 V CA 1.424 63.735 62.300 0.017 0.000 1.125 315 V CB -1.019 30.798 31.823 -0.010 0.000 0.730 315 V HN 0.970 nan 8.190 nan 0.000 0.479 316 R N -0.321 120.186 120.500 0.011 0.000 2.754 316 R HA 0.545 4.885 4.340 0.000 0.000 0.255 316 R C -3.301 172.988 176.300 -0.018 0.000 1.723 316 R CA -1.306 54.792 56.100 -0.003 0.000 1.596 316 R CB 0.093 30.387 30.300 -0.010 0.000 1.424 316 R HN 0.264 nan 8.270 nan 0.000 0.662 317 P HA 0.291 nan 4.420 nan 0.000 0.276 317 P C -0.287 176.959 177.300 -0.089 0.000 1.252 317 P CA -0.641 62.418 63.100 -0.069 0.000 0.802 317 P CB 0.859 32.567 31.700 0.012 0.000 1.035 318 N N -0.679 117.920 118.700 -0.167 0.000 2.510 318 N HA 0.067 4.807 4.740 0.000 0.000 0.186 318 N C -0.054 175.406 175.510 -0.083 0.000 1.051 318 N CA 0.689 53.672 53.050 -0.113 0.000 0.877 318 N CB 0.183 38.595 38.487 -0.124 0.000 1.183 318 N HN 0.450 nan 8.380 nan 0.000 0.443 319 D N 0.555 120.881 120.400 -0.123 0.000 2.487 319 D HA 0.188 4.828 4.640 0.000 0.000 0.262 319 D C -0.031 176.339 176.300 0.116 0.000 1.130 319 D CA -0.217 53.789 54.000 0.011 0.000 1.038 319 D CB 0.985 41.825 40.800 0.067 0.000 1.142 319 D HN -0.153 nan 8.370 nan 0.000 0.575 320 Q N 0.073 119.960 119.800 0.144 0.000 2.235 320 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 320 Q C -2.609 173.494 176.000 0.171 0.000 0.951 320 Q CA -1.690 54.191 55.803 0.130 0.000 0.890 320 Q CB 1.291 30.074 28.738 0.075 0.000 1.279 320 Q HN -0.023 nan 8.270 nan 0.000 0.444 321 P HA 0.174 nan 4.420 nan 0.000 0.268 321 P C -1.249 176.058 177.300 0.012 0.000 1.205 321 P CA 0.082 63.206 63.100 0.040 0.000 0.771 321 P CB 0.565 32.274 31.700 0.014 0.000 0.858 322 R N 2.397 122.877 120.500 -0.034 0.000 2.513 322 R HA 0.321 4.661 4.340 0.000 0.000 0.283 322 R C -0.272 175.999 176.300 -0.049 0.000 1.535 322 R CA -0.413 55.675 56.100 -0.021 0.000 1.315 322 R CB 0.216 30.515 30.300 -0.001 0.000 1.163 322 R HN 0.427 nan 8.270 nan 0.000 0.573 323 L N 1.771 122.971 121.223 -0.040 0.000 2.503 323 L HA -0.026 4.314 4.340 0.000 0.000 0.287 323 L C 0.078 176.926 176.870 -0.035 0.000 1.252 323 L CA 0.214 55.028 54.840 -0.043 0.000 0.835 323 L CB 0.161 42.201 42.059 -0.033 0.000 1.099 323 L HN 0.647 nan 8.230 nan 0.000 0.516 324 D N 0.373 120.751 120.400 -0.037 0.000 3.025 324 D HA -0.149 4.491 4.640 0.000 0.000 0.201 324 D C -2.305 173.983 176.300 -0.019 0.000 1.267 324 D CA 0.067 54.050 54.000 -0.028 0.000 0.736 324 D CB -1.052 39.733 40.800 -0.024 0.000 0.883 324 D HN 0.301 nan 8.370 nan 0.000 0.388 325 P HA 0.025 nan 4.420 nan 0.000 0.269 325 P C 0.055 177.356 177.300 0.002 0.000 1.215 325 P CA -0.208 62.888 63.100 -0.008 0.000 0.780 325 P CB 0.626 32.320 31.700 -0.010 0.000 0.898 326 E N 0.981 121.187 120.200 0.010 0.000 2.290 326 E HA 0.186 4.536 4.350 0.000 0.000 0.277 326 E C -0.887 175.727 176.600 0.025 0.000 1.035 326 E CA -0.439 55.971 56.400 0.016 0.000 0.873 326 E CB 0.398 30.109 29.700 0.018 0.000 1.029 326 E HN 0.094 nan 8.360 nan 0.000 0.419 327 V N 7.117 127.048 119.914 0.029 0.000 2.192 327 V HA 0.185 4.305 4.120 0.000 0.000 0.264 327 V C 1.232 177.360 176.094 0.056 0.000 1.155 327 V CA -0.416 61.906 62.300 0.036 0.000 1.005 327 V CB 0.346 32.186 31.823 0.030 0.000 1.201 327 V HN 0.735 nan 8.190 nan 0.000 0.468 328 R N 1.454 121.996 120.500 0.070 0.000 2.159 328 R HA -0.063 4.277 4.340 0.000 0.000 0.237 328 R C 0.101 176.509 176.300 0.180 0.000 1.131 328 R CA 1.336 57.492 56.100 0.095 0.000 0.982 328 R CB 0.133 30.479 30.300 0.078 0.000 0.868 328 R HN 0.599 nan 8.270 nan 0.000 0.453 329 Y N -1.207 119.086 120.300 -0.011 0.000 2.474 329 Y HA 0.272 4.822 4.550 0.000 0.000 0.326 329 Y C -1.692 174.174 175.900 -0.057 0.000 1.160 329 Y CA -1.306 56.775 58.100 -0.032 0.000 1.056 329 Y CB 1.489 39.926 38.460 -0.038 0.000 1.330 329 Y HN -0.362 nan 8.280 nan 0.000 0.447 330 V N 4.840 124.317 119.914 -0.729 0.000 2.487 330 V HA 0.452 4.572 4.120 0.000 0.000 0.298 330 V C -0.137 175.241 176.094 -1.194 0.000 1.028 330 V CA -0.762 61.112 62.300 -0.710 0.000 0.860 330 V CB 1.703 33.336 31.823 -0.317 0.000 0.991 330 V HN 0.816 nan 8.190 nan 0.000 0.427 331 S N 3.601 118.669 115.700 -1.053 0.000 2.565 331 S HA 0.300 4.770 4.470 0.000 0.000 0.276 331 S C 0.791 175.171 174.600 -0.367 0.000 1.326 331 S CA -0.381 57.351 58.200 -0.780 0.000 1.045 331 S CB 0.356 63.110 63.200 -0.742 0.000 0.918 331 S HN 0.786 nan 8.310 nan 0.000 0.505 332 N N 1.962 120.546 118.700 -0.193 0.000 2.159 332 N HA 0.056 4.796 4.740 0.000 0.000 0.217 332 N C -0.167 175.286 175.510 -0.096 0.000 1.223 332 N CA -0.126 52.838 53.050 -0.143 0.000 0.896 332 N CB 0.328 38.758 38.487 -0.095 0.000 1.064 332 N HN 0.773 nan 8.380 nan 0.000 0.518 333 E N 1.908 122.086 120.200 -0.038 0.000 2.608 333 E HA -0.053 4.297 4.350 0.000 0.000 0.259 333 E C 0.033 176.615 176.600 -0.030 0.000 0.951 333 E CA 0.143 56.542 56.400 -0.002 0.000 0.945 333 E CB 0.596 30.330 29.700 0.057 0.000 0.916 333 E HN -0.010 nan 8.360 nan 0.000 0.477 334 S N 3.541 119.222 115.700 -0.032 0.000 2.554 334 S HA -0.086 4.384 4.470 0.000 0.000 0.290 334 S C 0.558 175.148 174.600 -0.016 0.000 1.309 334 S CA -0.191 57.984 58.200 -0.042 0.000 1.047 334 S CB 0.264 63.449 63.200 -0.025 0.000 0.828 334 S HN 0.582 nan 8.310 nan 0.000 0.509 335 N N 3.136 121.826 118.700 -0.017 0.000 2.322 335 N HA 0.142 4.882 4.740 0.000 0.000 0.216 335 N C -0.780 174.745 175.510 0.026 0.000 1.144 335 N CA 0.207 53.271 53.050 0.023 0.000 0.830 335 N CB 0.334 38.856 38.487 0.059 0.000 1.034 335 N HN 0.610 nan 8.380 nan 0.000 0.484 336 Q N -0.135 119.674 119.800 0.014 0.000 2.347 336 Q HA 0.642 4.982 4.340 0.000 0.000 0.265 336 Q C 0.002 176.009 176.000 0.012 0.000 1.024 336 Q CA -0.731 55.080 55.803 0.014 0.000 0.731 336 Q CB 2.074 30.818 28.738 0.010 0.000 1.245 336 Q HN 0.230 nan 8.270 nan 0.000 0.472 337 G N 0.000 108.808 108.800 0.013 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 45.107 45.100 0.012 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925