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 1uwe_1_L DATA FIRST_RESID 1 DATA SEQUENCE DNVMTQSPSF MSTSVGDRVS VTcAASQNVG TNVAWYQQKP GQPPKALIYS DATA SEQUENCE TSYRYSGVPD RFTGSGSGTD FTLTISNVNS EDLAEYFcQQ YNIYPVTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SAEQLASGTA SVVcLLNNFY PREAAVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSAD STYSLSSTLT LSKADYEAHA VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 N N 1.959 120.651 118.700 -0.013 0.000 2.406 2 N HA 0.118 4.858 4.740 0.000 0.000 0.269 2 N C -0.453 175.041 175.510 -0.027 0.000 1.210 2 N CA 0.172 53.206 53.050 -0.027 0.000 0.966 2 N CB 0.735 39.191 38.487 -0.052 0.000 1.293 2 N HN 0.120 nan 8.380 nan 0.000 0.491 3 V N 4.232 124.139 119.914 -0.012 0.000 2.488 3 V HA 0.214 4.334 4.120 0.000 0.000 0.277 3 V C 0.672 176.761 176.094 -0.008 0.000 1.046 3 V CA -0.165 62.133 62.300 -0.003 0.000 0.986 3 V CB 1.188 33.017 31.823 0.010 0.000 0.989 3 V HN 0.461 nan 8.190 nan 0.000 0.475 4 M N 3.985 123.579 119.600 -0.010 0.000 2.088 4 M HA 0.329 4.809 4.480 0.000 0.000 0.346 4 M C -0.093 176.219 176.300 0.020 0.000 1.111 4 M CA -0.078 55.211 55.300 -0.018 0.000 1.017 4 M CB 1.134 33.694 32.600 -0.067 0.000 1.568 4 M HN 0.573 nan 8.290 nan 0.000 0.445 5 T N 3.463 118.036 114.554 0.031 0.000 2.738 5 T HA 0.350 4.700 4.350 0.000 0.000 0.298 5 T C 0.140 174.878 174.700 0.064 0.000 0.962 5 T CA -0.402 61.725 62.100 0.046 0.000 0.972 5 T CB 1.082 69.975 68.868 0.042 0.000 0.928 5 T HN 0.512 nan 8.240 nan 0.000 0.474 6 Q N 1.825 121.667 119.800 0.070 0.000 2.222 6 Q HA 0.641 4.981 4.340 0.000 0.000 0.252 6 Q C -0.752 175.293 176.000 0.076 0.000 0.926 6 Q CA -0.501 55.361 55.803 0.100 0.000 0.899 6 Q CB 1.207 30.015 28.738 0.117 0.000 1.250 6 Q HN 0.600 nan 8.270 nan 0.000 0.441 7 S N 2.571 118.329 115.700 0.097 0.000 2.536 7 S HA 0.572 5.042 4.470 0.000 0.000 0.271 7 S C -2.617 172.025 174.600 0.070 0.000 1.134 7 S CA -0.913 57.323 58.200 0.060 0.000 0.897 7 S CB 1.946 65.179 63.200 0.056 0.000 1.094 7 S HN 0.510 nan 8.310 nan 0.000 0.473 8 P HA 0.470 nan 4.420 nan 0.000 0.297 8 P C 0.426 177.691 177.300 -0.059 0.000 1.307 8 P CA -0.474 62.627 63.100 0.001 0.000 0.773 8 P CB 0.840 32.552 31.700 0.020 0.000 1.265 9 S N -1.303 114.285 115.700 -0.187 0.000 2.345 9 S HA 0.069 4.539 4.470 0.000 0.000 0.219 9 S C 0.401 174.711 174.600 -0.483 0.000 1.031 9 S CA 1.267 59.197 58.200 -0.450 0.000 0.984 9 S CB -0.542 62.185 63.200 -0.788 0.000 0.874 9 S HN 0.363 nan 8.310 nan 0.000 0.451 10 F N 0.036 120.019 119.950 0.055 0.000 2.522 10 F HA 0.741 5.268 4.527 0.000 0.000 0.324 10 F C -0.261 175.573 175.800 0.058 0.000 1.077 10 F CA -1.189 56.847 58.000 0.060 0.000 0.944 10 F CB 1.529 40.565 39.000 0.059 0.000 1.175 10 F HN -0.053 nan 8.300 nan 0.000 0.468 11 M N 2.551 122.308 119.600 0.261 0.000 2.238 11 M HA 0.492 4.973 4.480 0.000 0.000 0.278 11 M C -1.367 175.018 176.300 0.141 0.000 1.040 11 M CA -0.306 55.089 55.300 0.157 0.000 0.969 11 M CB 1.856 34.516 32.600 0.101 0.000 1.694 11 M HN 0.542 nan 8.290 nan 0.000 0.472 12 S N 2.522 118.292 115.700 0.116 0.000 2.454 12 S HA 0.925 5.395 4.470 0.000 0.000 0.306 12 S C -0.469 174.172 174.600 0.069 0.000 1.100 12 S CA -0.547 57.714 58.200 0.102 0.000 1.087 12 S CB 1.915 65.184 63.200 0.114 0.000 1.019 12 S HN 0.824 nan 8.310 nan 0.000 0.480 13 T N 1.184 115.769 114.554 0.051 0.000 2.865 13 T HA 0.643 4.993 4.350 0.000 0.000 0.294 13 T C -0.707 173.996 174.700 0.007 0.000 1.119 13 T CA -0.477 61.636 62.100 0.022 0.000 1.007 13 T CB 1.685 70.555 68.868 0.004 0.000 1.225 13 T HN 0.683 nan 8.240 nan 0.000 0.515 14 S N 0.992 116.687 115.700 -0.009 0.000 2.617 14 S HA 0.528 4.998 4.470 0.000 0.000 0.283 14 S C -0.183 174.396 174.600 -0.036 0.000 1.189 14 S CA -0.623 57.562 58.200 -0.025 0.000 1.036 14 S CB 1.336 64.523 63.200 -0.021 0.000 1.014 14 S HN 0.629 nan 8.310 nan 0.000 0.522 15 V N 2.626 122.512 119.914 -0.047 0.000 2.557 15 V HA 0.328 4.448 4.120 0.000 0.000 0.301 15 V C 1.463 177.529 176.094 -0.046 0.000 1.026 15 V CA 1.874 64.146 62.300 -0.047 0.000 1.137 15 V CB -0.040 31.753 31.823 -0.051 0.000 0.917 15 V HN 1.285 nan 8.190 nan 0.000 0.484 16 G N 3.832 112.600 108.800 -0.052 0.000 2.278 16 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 16 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 16 G C -0.002 174.863 174.900 -0.058 0.000 1.000 16 G CA -0.015 45.053 45.100 -0.053 0.000 0.635 16 G HN 0.633 nan 8.290 nan 0.000 0.495 17 D N 0.295 120.661 120.400 -0.055 0.000 2.383 17 D HA 0.487 5.128 4.640 0.000 0.000 0.248 17 D C 0.639 176.894 176.300 -0.075 0.000 1.170 17 D CA -0.212 53.755 54.000 -0.055 0.000 0.977 17 D CB 0.813 41.589 40.800 -0.040 0.000 1.120 17 D HN 0.372 nan 8.370 nan 0.000 0.481 18 R N 0.459 120.916 120.500 -0.071 0.000 2.312 18 R HA 0.510 4.850 4.340 0.000 0.000 0.311 18 R C -1.269 174.983 176.300 -0.080 0.000 1.004 18 R CA -0.538 55.509 56.100 -0.088 0.000 0.902 18 R CB 0.885 31.137 30.300 -0.079 0.000 1.073 18 R HN 0.173 nan 8.270 nan 0.000 0.457 19 V N 2.898 122.751 119.914 -0.102 0.000 2.823 19 V HA 0.501 4.621 4.120 0.000 0.000 0.312 19 V C -1.036 174.988 176.094 -0.117 0.000 1.072 19 V CA -0.407 61.838 62.300 -0.092 0.000 0.937 19 V CB 2.657 34.426 31.823 -0.089 0.000 1.013 19 V HN 0.886 nan 8.190 nan 0.000 0.430 20 S N 3.281 118.926 115.700 -0.092 0.000 2.532 20 S HA 0.695 5.166 4.470 0.000 0.000 0.299 20 S C -0.956 173.597 174.600 -0.079 0.000 1.105 20 S CA -0.487 57.652 58.200 -0.102 0.000 1.018 20 S CB 1.836 64.997 63.200 -0.065 0.000 1.021 20 S HN 0.515 nan 8.310 nan 0.000 0.483 21 V N 3.129 122.972 119.914 -0.119 0.000 2.417 21 V HA 0.490 4.610 4.120 0.000 0.000 0.291 21 V C 0.183 176.342 176.094 0.108 0.000 1.024 21 V CA -0.422 61.866 62.300 -0.020 0.000 0.861 21 V CB 1.864 33.655 31.823 -0.053 0.000 0.985 21 V HN 0.897 nan 8.190 nan 0.000 0.436 22 T N 3.503 118.166 114.554 0.182 0.000 2.928 22 T HA 0.493 4.843 4.350 0.000 0.000 0.284 22 T C -0.674 174.224 174.700 0.329 0.000 1.008 22 T CA -0.287 61.958 62.100 0.243 0.000 1.057 22 T CB 1.312 70.266 68.868 0.143 0.000 1.018 22 T HN 0.794 nan 8.240 nan 0.000 0.493 23 c N 2.769 121.578 118.600 0.347 0.000 2.607 23 c HA 0.782 5.352 4.570 0.000 0.000 0.350 23 c C -0.762 173.470 174.090 0.237 0.000 1.101 23 c CA -0.471 56.005 56.329 0.246 0.000 1.282 23 c CB -0.653 41.947 42.510 0.149 0.000 1.825 23 c HN 1.028 nan 8.230 nan 0.000 0.460 24 A N 4.401 127.313 122.820 0.152 0.000 2.318 24 A HA 0.874 5.194 4.320 0.000 0.000 0.317 24 A C -0.076 177.565 177.584 0.095 0.000 1.159 24 A CA 0.049 52.175 52.037 0.148 0.000 0.799 24 A CB 1.042 20.105 19.000 0.106 0.000 1.194 24 A HN 1.818 nan 8.150 nan 0.000 0.479 25 A N 1.625 124.512 122.820 0.111 0.000 2.310 25 A HA 0.551 4.871 4.320 0.000 0.000 0.299 25 A C 1.326 178.937 177.584 0.044 0.000 1.147 25 A CA 0.209 52.273 52.037 0.045 0.000 0.818 25 A CB 0.389 19.404 19.000 0.025 0.000 1.096 25 A HN 1.902 nan 8.150 nan 0.000 0.495 26 S N 1.324 117.036 115.700 0.020 0.000 2.515 26 S HA 0.024 4.494 4.470 0.000 0.000 0.231 26 S C 0.532 175.142 174.600 0.017 0.000 0.987 26 S CA 0.962 59.173 58.200 0.019 0.000 0.936 26 S CB -0.191 63.016 63.200 0.012 0.000 0.766 26 S HN 0.738 nan 8.310 nan 0.000 0.528 27 Q N 0.737 120.546 119.800 0.014 0.000 2.340 27 Q HA 0.342 4.682 4.340 0.000 0.000 0.276 27 Q C -1.303 174.709 176.000 0.019 0.000 1.048 27 Q CA -0.793 55.017 55.803 0.011 0.000 0.832 27 Q CB 1.277 30.014 28.738 -0.001 0.000 1.373 27 Q HN 0.231 nan 8.270 nan 0.000 0.409 28 N N 1.296 120.010 118.700 0.023 0.000 2.223 28 N HA -0.095 4.646 4.740 0.000 0.000 0.271 28 N C -0.332 175.189 175.510 0.020 0.000 1.315 28 N CA 0.623 53.693 53.050 0.033 0.000 0.835 28 N CB 0.916 39.413 38.487 0.017 0.000 1.066 28 N HN 0.418 nan 8.380 nan 0.000 0.486 29 V N 3.208 123.152 119.914 0.051 0.000 3.346 29 V HA 0.235 4.355 4.120 0.000 0.000 0.309 29 V C 1.188 177.283 176.094 0.001 0.000 1.457 29 V CA 0.846 63.136 62.300 -0.016 0.000 1.069 29 V CB -0.571 31.192 31.823 -0.100 0.000 0.944 29 V HN 1.006 nan 8.190 nan 0.000 0.449 30 G N 1.688 110.525 108.800 0.061 0.000 2.565 30 G HA2 -0.407 3.553 3.960 0.000 0.000 0.295 30 G HA3 -0.407 3.553 3.960 0.000 0.000 0.295 30 G C 0.893 175.878 174.900 0.142 0.000 1.165 30 G CA 1.091 46.223 45.100 0.055 0.000 0.977 30 G HN 1.347 nan 8.290 nan 0.000 0.546 31 T N -1.681 112.919 114.554 0.078 0.000 3.170 31 T HA 0.302 4.652 4.350 0.000 0.000 0.288 31 T C 0.589 175.283 174.700 -0.010 0.000 0.992 31 T CA 0.806 62.992 62.100 0.143 0.000 0.909 31 T CB -0.002 68.930 68.868 0.105 0.000 1.133 31 T HN 0.402 nan 8.240 nan 0.000 0.530 32 N N 2.006 120.567 118.700 -0.231 0.000 3.254 32 N HA 0.341 5.082 4.740 0.000 0.000 0.308 32 N C -0.920 173.933 175.510 -1.094 0.000 1.281 32 N CA 0.066 52.675 53.050 -0.734 0.000 1.212 32 N CB 0.519 38.558 38.487 -0.747 0.000 1.478 32 N HN 0.333 nan 8.380 nan 0.000 0.548 33 V N -0.069 119.506 119.914 -0.563 0.000 2.769 33 V HA 0.893 5.013 4.120 0.000 0.000 0.312 33 V C -0.024 176.066 176.094 -0.007 0.000 1.061 33 V CA -0.968 61.049 62.300 -0.472 0.000 0.931 33 V CB 1.849 33.213 31.823 -0.765 0.000 1.010 33 V HN 0.375 nan 8.190 nan 0.000 0.433 34 A N 2.819 125.669 122.820 0.049 0.000 2.527 34 A HA 0.940 5.260 4.320 0.000 0.000 0.293 34 A C -2.168 175.401 177.584 -0.025 0.000 1.117 34 A CA -0.608 51.546 52.037 0.195 0.000 0.723 34 A CB 1.499 20.724 19.000 0.374 0.000 1.313 34 A HN 0.767 nan 8.150 nan 0.000 0.411 35 W N -0.581 120.785 121.300 0.110 0.000 2.819 35 W HA 0.689 5.349 4.660 0.000 0.000 0.337 35 W C -1.219 175.325 176.519 0.042 0.000 1.077 35 W CA 0.012 57.472 57.345 0.192 0.000 1.226 35 W CB 1.644 31.201 29.460 0.162 0.000 1.419 35 W HN 0.632 nan 8.180 nan 0.000 0.502 36 Y N 1.069 121.692 120.300 0.538 0.000 2.536 36 Y HA 0.431 4.981 4.550 0.000 0.000 0.347 36 Y C -0.127 175.966 175.900 0.322 0.000 1.000 36 Y CA -1.305 57.028 58.100 0.388 0.000 1.051 36 Y CB 2.373 41.042 38.460 0.347 0.000 1.259 36 Y HN 0.268 nan 8.280 nan 0.000 0.468 37 Q N 2.692 122.647 119.800 0.258 0.000 2.321 37 Q HA 0.325 4.666 4.340 0.000 0.000 0.270 37 Q C -1.707 174.271 176.000 -0.037 0.000 1.032 37 Q CA -0.876 54.859 55.803 -0.112 0.000 0.784 37 Q CB 2.063 30.672 28.738 -0.215 0.000 1.264 37 Q HN 0.829 nan 8.270 nan 0.000 0.448 38 Q N 4.292 124.039 119.800 -0.089 0.000 2.401 38 Q HA 0.331 4.671 4.340 0.000 0.000 0.260 38 Q C -1.186 174.784 176.000 -0.051 0.000 1.034 38 Q CA -0.464 55.348 55.803 0.014 0.000 0.737 38 Q CB 1.108 29.951 28.738 0.175 0.000 1.227 38 Q HN 0.476 nan 8.270 nan 0.000 0.488 39 K N 3.574 123.950 120.400 -0.040 0.000 2.168 39 K HA 0.341 4.662 4.320 0.000 0.000 0.258 39 K C -2.407 174.193 176.600 -0.000 0.000 1.010 39 K CA -1.797 54.475 56.287 -0.026 0.000 0.929 39 K CB 0.330 32.823 32.500 -0.011 0.000 0.998 39 K HN 0.427 nan 8.250 nan 0.000 0.479 40 P HA -0.062 nan 4.420 nan 0.000 0.264 40 P C 0.543 177.850 177.300 0.012 0.000 1.193 40 P CA 0.869 63.979 63.100 0.017 0.000 0.763 40 P CB 0.393 32.104 31.700 0.017 0.000 0.810 41 G N 1.529 110.337 108.800 0.014 0.000 2.179 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 41 G C 0.074 174.974 174.900 0.002 0.000 0.977 41 G CA -0.218 44.887 45.100 0.007 0.000 0.641 41 G HN 0.578 nan 8.290 nan 0.000 0.533 42 Q N 0.177 119.979 119.800 0.003 0.000 2.297 42 Q HA 0.532 4.872 4.340 0.000 0.000 0.269 42 Q C -2.627 173.370 176.000 -0.005 0.000 1.051 42 Q CA -1.900 53.902 55.803 -0.001 0.000 0.869 42 Q CB 1.808 30.547 28.738 0.002 0.000 1.346 42 Q HN 0.179 nan 8.270 nan 0.000 0.457 43 P HA 0.178 nan 4.420 nan 0.000 0.274 43 P C -2.512 174.789 177.300 0.001 0.000 1.246 43 P CA -1.255 61.831 63.100 -0.024 0.000 0.795 43 P CB -0.420 31.264 31.700 -0.027 0.000 1.006 44 P HA 0.157 nan 4.420 nan 0.000 0.271 44 P C -0.573 176.820 177.300 0.155 0.000 1.216 44 P CA 0.127 63.270 63.100 0.071 0.000 0.771 44 P CB 0.347 32.012 31.700 -0.059 0.000 0.864 45 K N 2.374 122.889 120.400 0.191 0.000 2.221 45 K HA 0.688 5.008 4.320 0.000 0.000 0.258 45 K C -0.858 175.851 176.600 0.181 0.000 0.944 45 K CA -0.907 55.468 56.287 0.146 0.000 0.823 45 K CB 1.160 33.692 32.500 0.053 0.000 1.113 45 K HN 0.424 nan 8.250 nan 0.000 0.431 46 A N 5.289 128.141 122.820 0.053 0.000 2.309 46 A HA 0.299 4.620 4.320 0.000 0.000 0.290 46 A C 0.452 178.103 177.584 0.112 0.000 1.206 46 A CA -0.518 51.406 52.037 -0.188 0.000 0.850 46 A CB 0.048 18.863 19.000 -0.309 0.000 1.118 46 A HN 0.913 nan 8.150 nan 0.000 0.523 47 L N 2.352 123.643 121.223 0.113 0.000 2.262 47 L HA 0.313 4.653 4.340 0.000 0.000 0.197 47 L C 0.156 177.164 176.870 0.229 0.000 1.073 47 L CA 0.763 55.697 54.840 0.157 0.000 0.800 47 L CB -0.084 41.965 42.059 -0.017 0.000 0.987 47 L HN 0.588 nan 8.230 nan 0.000 0.470 48 I N -1.336 119.342 120.570 0.180 0.000 2.689 48 I HA 0.283 4.453 4.170 0.000 0.000 0.299 48 I C -1.047 175.119 176.117 0.082 0.000 1.059 48 I CA -0.718 60.608 61.300 0.044 0.000 1.055 48 I CB 2.225 40.327 38.000 0.169 0.000 1.243 48 I HN -0.036 nan 8.210 nan 0.000 0.425 49 Y N 1.684 121.901 120.300 -0.138 0.000 2.634 49 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 49 Y C 0.667 176.635 175.900 0.112 0.000 1.058 49 Y CA -1.605 56.486 58.100 -0.014 0.000 1.081 49 Y CB 1.058 39.370 38.460 -0.247 0.000 1.295 49 Y HN 0.512 nan 8.280 nan 0.000 0.487 50 S N 0.830 116.741 115.700 0.352 0.000 3.549 50 S HA -0.305 4.165 4.470 0.000 0.000 0.366 50 S C 0.751 175.442 174.600 0.152 0.000 1.012 50 S CA 1.689 60.003 58.200 0.190 0.000 1.141 50 S CB -1.806 61.428 63.200 0.057 0.000 0.910 50 S HN 1.409 nan 8.310 nan 0.000 0.471 51 T N -1.089 113.588 114.554 0.204 0.000 12.788 51 T HA -0.318 4.032 4.350 0.000 0.000 0.415 51 T C 0.944 175.788 174.700 0.239 0.000 1.469 51 T CA 2.680 64.963 62.100 0.305 0.000 2.411 51 T CB -1.989 67.072 68.868 0.322 0.000 2.796 51 T HN 1.732 nan 8.240 nan 0.000 0.707 52 S N -0.682 115.096 115.700 0.129 0.000 2.733 52 S HA 0.384 4.854 4.470 0.000 0.000 0.247 52 S C 0.029 174.561 174.600 -0.113 0.000 1.043 52 S CA -0.618 57.601 58.200 0.032 0.000 1.066 52 S CB 0.274 63.487 63.200 0.022 0.000 1.045 52 S HN 0.587 nan 8.310 nan 0.000 0.586 53 Y N 2.918 122.954 120.300 -0.440 0.000 2.304 53 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 53 Y C 0.952 176.349 175.900 -0.838 0.000 1.123 53 Y CA -0.657 56.992 58.100 -0.753 0.000 1.218 53 Y CB 0.760 38.401 38.460 -1.364 0.000 1.207 53 Y HN 0.016 nan 8.280 nan 0.000 0.495 54 R N 2.800 123.085 120.500 -0.359 0.000 2.474 54 R HA 0.280 4.621 4.340 0.000 0.000 0.295 54 R C -1.327 175.024 176.300 0.084 0.000 0.980 54 R CA -0.971 55.050 56.100 -0.131 0.000 0.934 54 R CB 1.026 31.321 30.300 -0.007 0.000 1.101 54 R HN 0.552 nan 8.270 nan 0.000 0.469 55 Y N 0.675 121.157 120.300 0.303 0.000 2.326 55 Y HA 0.003 4.553 4.550 0.000 0.000 0.333 55 Y C 0.915 176.918 175.900 0.171 0.000 1.240 55 Y CA 0.066 58.353 58.100 0.312 0.000 1.365 55 Y CB 0.785 39.364 38.460 0.199 0.000 1.289 55 Y HN 0.589 nan 8.280 nan 0.000 0.548 56 S N 0.832 116.747 115.700 0.358 0.000 2.554 56 S HA 0.242 4.712 4.470 0.000 0.000 0.290 56 S C 1.241 175.942 174.600 0.168 0.000 1.309 56 S CA 0.319 58.643 58.200 0.207 0.000 1.047 56 S CB -0.144 63.149 63.200 0.155 0.000 0.828 56 S HN 1.260 nan 8.310 nan 0.000 0.509 57 G N 0.392 109.267 108.800 0.126 0.000 2.155 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 57 G C -0.022 174.952 174.900 0.123 0.000 0.983 57 G CA 0.128 45.291 45.100 0.106 0.000 0.676 57 G HN 0.844 nan 8.290 nan 0.000 0.528 58 V N 1.705 121.709 119.914 0.149 0.000 2.394 58 V HA 0.451 4.571 4.120 0.000 0.000 0.282 58 V C -1.375 174.841 176.094 0.202 0.000 1.031 58 V CA -1.630 60.771 62.300 0.169 0.000 0.881 58 V CB 1.582 33.501 31.823 0.159 0.000 0.982 58 V HN 0.132 nan 8.190 nan 0.000 0.451 59 P HA 0.044 nan 4.420 nan 0.000 0.265 59 P C 0.120 177.533 177.300 0.188 0.000 1.187 59 P CA -0.043 63.189 63.100 0.220 0.000 0.766 59 P CB 0.435 32.285 31.700 0.249 0.000 0.820 60 D N 1.925 122.366 120.400 0.067 0.000 2.363 60 D HA -0.127 4.513 4.640 0.000 0.000 0.226 60 D C 1.133 177.409 176.300 -0.040 0.000 1.020 60 D CA 0.546 54.559 54.000 0.022 0.000 0.892 60 D CB -0.533 40.263 40.800 -0.007 0.000 0.900 60 D HN 0.463 nan 8.370 nan 0.000 0.531 61 R N -0.465 119.961 120.500 -0.124 0.000 2.323 61 R HA 0.119 4.459 4.340 0.000 0.000 0.198 61 R C -0.416 175.646 176.300 -0.398 0.000 0.988 61 R CA -0.011 55.927 56.100 -0.270 0.000 1.041 61 R CB -0.533 29.563 30.300 -0.340 0.000 0.926 61 R HN 0.006 nan 8.270 nan 0.000 0.476 62 F N 2.053 121.967 119.950 -0.060 0.000 2.361 62 F HA 0.311 4.838 4.527 0.000 0.000 0.364 62 F C 0.251 175.987 175.800 -0.107 0.000 1.120 62 F CA -0.561 57.386 58.000 -0.089 0.000 1.102 62 F CB 1.753 40.729 39.000 -0.039 0.000 1.183 62 F HN -0.026 nan 8.300 nan 0.000 0.476 63 T N -0.017 114.542 114.554 0.007 0.000 2.900 63 T HA 0.873 5.223 4.350 0.000 0.000 0.295 63 T C -0.242 174.397 174.700 -0.102 0.000 1.044 63 T CA -0.984 61.090 62.100 -0.044 0.000 0.995 63 T CB 1.883 70.713 68.868 -0.063 0.000 1.072 63 T HN 0.712 nan 8.240 nan 0.000 0.473 64 G N 0.508 109.268 108.800 -0.067 0.000 2.473 64 G HA2 0.739 4.699 3.960 0.000 0.000 0.321 64 G HA3 0.739 4.699 3.960 0.000 0.000 0.321 64 G C -0.718 174.214 174.900 0.053 0.000 1.200 64 G CA -0.611 44.470 45.100 -0.031 0.000 0.963 64 G HN 1.374 nan 8.290 nan 0.000 0.483 65 S N -1.134 114.633 115.700 0.112 0.000 0.000 65 S HA 0.957 5.427 4.470 0.000 0.000 0.000 65 S C 0.041 174.671 174.600 0.050 0.000 0.000 65 S CA 0.111 58.351 58.200 0.067 0.000 0.000 65 S CB 1.500 64.699 63.200 -0.002 0.000 0.000 65 S HN 2.621 nan 8.310 nan 0.000 0.000 66 G N -0.225 108.511 108.800 -0.107 0.000 2.373 66 G HA2 0.447 4.407 3.960 0.000 0.000 0.634 66 G HA3 0.447 4.407 3.960 0.000 0.000 0.634 66 G C -0.501 174.091 174.900 -0.512 0.000 1.267 66 G CA 0.299 45.174 45.100 -0.374 0.000 1.008 66 G HN 2.382 nan 8.290 nan 0.000 0.497 67 S N -1.256 113.946 115.700 -0.829 0.000 2.669 67 S HA 0.659 5.129 4.470 0.000 0.000 0.304 67 S C 1.059 175.429 174.600 -0.384 0.000 1.021 67 S CA 1.095 58.992 58.200 -0.506 0.000 0.854 67 S CB 0.838 63.916 63.200 -0.204 0.000 1.048 67 S HN 3.195 nan 8.310 nan 0.000 0.452 68 G N 3.479 112.223 108.800 -0.094 0.000 5.426 68 G HA2 -0.347 3.614 3.960 0.000 0.000 0.297 68 G HA3 -0.347 3.614 3.960 0.000 0.000 0.297 68 G C 1.061 176.070 174.900 0.181 0.000 1.422 68 G CA 1.580 46.704 45.100 0.040 0.000 0.938 68 G HN 2.260 nan 8.290 nan 0.000 0.754 69 T N -2.833 111.775 114.554 0.091 0.000 2.966 69 T HA 0.357 4.707 4.350 0.000 0.000 0.254 69 T C 0.142 174.974 174.700 0.221 0.000 0.961 69 T CA 1.072 63.286 62.100 0.190 0.000 0.915 69 T CB 0.828 69.746 68.868 0.082 0.000 1.186 69 T HN 0.451 nan 8.240 nan 0.000 0.505 70 D N 0.635 121.015 120.400 -0.033 0.000 2.278 70 D HA 0.572 5.212 4.640 0.000 0.000 0.245 70 D C -1.497 174.639 176.300 -0.274 0.000 1.052 70 D CA -0.221 53.771 54.000 -0.014 0.000 0.834 70 D CB 1.662 42.431 40.800 -0.052 0.000 1.194 70 D HN 0.258 nan 8.370 nan 0.000 0.481 71 F N 0.100 120.124 119.950 0.123 0.000 2.588 71 F HA 0.360 4.887 4.527 0.000 0.000 0.310 71 F C 0.214 176.197 175.800 0.306 0.000 1.082 71 F CA -0.599 57.531 58.000 0.216 0.000 0.929 71 F CB 2.525 41.669 39.000 0.239 0.000 1.254 71 F HN -0.038 nan 8.300 nan 0.000 0.455 72 T N 2.857 117.674 114.554 0.439 0.000 2.912 72 T HA 0.531 4.881 4.350 0.000 0.000 0.299 72 T C -1.751 172.900 174.700 -0.083 0.000 1.052 72 T CA -0.522 61.699 62.100 0.201 0.000 0.996 72 T CB 1.967 70.869 68.868 0.056 0.000 1.070 72 T HN 0.444 nan 8.240 nan 0.000 0.465 73 L N 3.044 123.957 121.223 -0.517 0.000 2.298 73 L HA 0.640 4.980 4.340 0.000 0.000 0.284 73 L C -0.462 176.145 176.870 -0.437 0.000 1.013 73 L CA 0.113 54.431 54.840 -0.870 0.000 0.824 73 L CB 1.138 42.163 42.059 -1.725 0.000 1.221 73 L HN 0.645 nan 8.230 nan 0.000 0.418 74 T N 6.608 120.989 114.554 -0.287 0.000 2.767 74 T HA 0.580 4.931 4.350 0.000 0.000 0.284 74 T C -0.036 174.551 174.700 -0.188 0.000 0.973 74 T CA -0.024 61.957 62.100 -0.199 0.000 0.996 74 T CB 0.714 69.497 68.868 -0.142 0.000 0.927 74 T HN 0.433 nan 8.240 nan 0.000 0.456 75 I N 2.772 123.215 120.570 -0.212 0.000 2.390 75 I HA 0.291 4.461 4.170 0.000 0.000 0.283 75 I C 0.499 176.455 176.117 -0.267 0.000 1.016 75 I CA -0.461 60.663 61.300 -0.293 0.000 1.151 75 I CB 1.282 39.117 38.000 -0.276 0.000 1.293 75 I HN 0.519 nan 8.210 nan 0.000 0.458 76 S N 4.072 119.603 115.700 -0.280 0.000 2.669 76 S HA 0.175 4.645 4.470 0.000 0.000 0.270 76 S C 0.840 175.314 174.600 -0.210 0.000 1.225 76 S CA -0.525 57.553 58.200 -0.203 0.000 0.991 76 S CB 0.696 63.797 63.200 -0.164 0.000 0.987 76 S HN 0.863 nan 8.310 nan 0.000 0.552 77 N N 0.425 119.038 118.700 -0.146 0.000 2.701 77 N HA -0.187 4.554 4.740 0.000 0.000 0.257 77 N C -0.464 174.964 175.510 -0.137 0.000 0.969 77 N CA -0.445 52.531 53.050 -0.123 0.000 0.786 77 N CB -0.783 37.637 38.487 -0.112 0.000 0.917 77 N HN 0.326 nan 8.380 nan 0.000 0.541 78 V N 1.173 121.005 119.914 -0.136 0.000 2.726 78 V HA -0.124 3.996 4.120 0.000 0.000 0.304 78 V C 0.867 176.915 176.094 -0.077 0.000 1.115 78 V CA 0.909 63.139 62.300 -0.118 0.000 1.264 78 V CB 0.395 32.169 31.823 -0.080 0.000 0.867 78 V HN 0.397 nan 8.190 nan 0.000 0.498 79 N N 2.151 120.819 118.700 -0.054 0.000 2.402 79 N HA 0.256 4.996 4.740 0.000 0.000 0.294 79 N C 1.036 176.547 175.510 0.002 0.000 1.203 79 N CA 0.070 53.104 53.050 -0.026 0.000 0.838 79 N CB 1.986 40.460 38.487 -0.022 0.000 1.306 79 N HN 0.704 nan 8.380 nan 0.000 0.510 80 S N 0.538 116.232 115.700 -0.009 0.000 2.383 80 S HA -0.169 4.301 4.470 0.000 0.000 0.229 80 S C 1.160 175.770 174.600 0.017 0.000 1.030 80 S CA 1.074 59.267 58.200 -0.012 0.000 1.002 80 S CB -0.289 62.889 63.200 -0.037 0.000 0.829 80 S HN 0.618 nan 8.310 nan 0.000 0.467 81 E N 2.010 122.230 120.200 0.033 0.000 2.396 81 E HA -0.141 4.209 4.350 0.000 0.000 0.200 81 E C 0.852 177.519 176.600 0.113 0.000 1.023 81 E CA 0.949 57.384 56.400 0.060 0.000 0.857 81 E CB -0.743 28.996 29.700 0.065 0.000 0.775 81 E HN 0.628 nan 8.360 nan 0.000 0.525 82 D N 0.807 121.294 120.400 0.144 0.000 2.347 82 D HA 0.005 4.645 4.640 0.000 0.000 0.213 82 D C 0.918 177.377 176.300 0.264 0.000 0.985 82 D CA -0.094 54.067 54.000 0.268 0.000 0.879 82 D CB -0.133 40.820 40.800 0.255 0.000 0.919 82 D HN 0.209 nan 8.370 nan 0.000 0.526 83 L N 0.710 122.021 121.223 0.148 0.000 2.628 83 L HA 0.277 4.617 4.340 0.000 0.000 0.274 83 L C -0.240 176.687 176.870 0.095 0.000 1.209 83 L CA 0.326 55.239 54.840 0.121 0.000 0.930 83 L CB 0.054 42.141 42.059 0.045 0.000 1.183 83 L HN 0.000 nan 8.230 nan 0.000 0.492 84 A N 3.458 126.341 122.820 0.104 0.000 2.415 84 A HA 0.560 4.880 4.320 0.000 0.000 0.294 84 A C -1.447 176.080 177.584 -0.095 0.000 1.019 84 A CA -0.514 51.481 52.037 -0.070 0.000 0.603 84 A CB 0.291 19.115 19.000 -0.294 0.000 1.382 84 A HN 0.773 nan 8.150 nan 0.000 0.483 85 E N -0.092 119.968 120.200 -0.233 0.000 2.151 85 E HA 0.665 5.015 4.350 0.000 0.000 0.275 85 E C -1.904 174.413 176.600 -0.471 0.000 0.936 85 E CA -0.133 56.127 56.400 -0.234 0.000 0.777 85 E CB 0.745 30.338 29.700 -0.178 0.000 1.108 85 E HN 0.432 nan 8.360 nan 0.000 0.401 86 Y N 3.480 123.657 120.300 -0.206 0.000 2.360 86 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 86 Y C -0.699 175.099 175.900 -0.169 0.000 1.039 86 Y CA -0.712 57.374 58.100 -0.025 0.000 1.109 86 Y CB 1.150 39.699 38.460 0.149 0.000 1.201 86 Y HN 0.418 nan 8.280 nan 0.000 0.458 87 F N 1.978 122.217 119.950 0.481 0.000 2.529 87 F HA 0.532 5.059 4.527 0.000 0.000 0.320 87 F C -0.086 175.899 175.800 0.309 0.000 1.118 87 F CA -1.290 56.922 58.000 0.352 0.000 0.915 87 F CB 1.160 40.308 39.000 0.247 0.000 1.161 87 F HN 0.568 nan 8.300 nan 0.000 0.445 88 c N 1.977 120.635 118.600 0.098 0.000 2.351 88 c HA 0.856 5.427 4.570 0.000 0.000 0.359 88 c C -0.493 173.490 174.090 -0.179 0.000 1.193 88 c CA -0.491 55.492 56.329 -0.577 0.000 2.270 88 c CB 1.337 43.114 42.510 -1.223 0.000 2.369 88 c HN 0.922 nan 8.230 nan 0.000 0.553 89 Q N 1.120 120.735 119.800 -0.307 0.000 2.377 89 Q HA 0.407 4.747 4.340 0.000 0.000 0.279 89 Q C -1.839 173.966 176.000 -0.325 0.000 1.049 89 Q CA -0.198 55.435 55.803 -0.284 0.000 0.825 89 Q CB 2.137 30.769 28.738 -0.177 0.000 1.401 89 Q HN 0.930 nan 8.270 nan 0.000 0.404 90 Q N 3.044 122.639 119.800 -0.341 0.000 2.330 90 Q HA 0.211 4.551 4.340 0.000 0.000 0.269 90 Q C -1.650 174.226 176.000 -0.208 0.000 1.022 90 Q CA -0.353 55.237 55.803 -0.355 0.000 0.796 90 Q CB 0.988 29.525 28.738 -0.334 0.000 1.271 90 Q HN 0.838 nan 8.270 nan 0.000 0.450 91 Y N 2.530 122.724 120.300 -0.175 0.000 2.715 91 Y HA 0.393 4.944 4.550 0.000 0.000 0.255 91 Y C 0.641 176.456 175.900 -0.140 0.000 1.139 91 Y CA -0.667 57.356 58.100 -0.128 0.000 1.151 91 Y CB -0.094 38.324 38.460 -0.071 0.000 1.201 91 Y HN 0.577 nan 8.280 nan 0.000 0.556 92 N N 2.019 120.558 118.700 -0.268 0.000 2.109 92 N HA 0.020 4.760 4.740 0.000 0.000 0.188 92 N C 0.349 175.745 175.510 -0.190 0.000 1.034 92 N CA 1.557 54.476 53.050 -0.218 0.000 0.846 92 N CB 0.219 38.581 38.487 -0.208 0.000 1.010 92 N HN 0.467 nan 8.380 nan 0.000 0.425 93 I N -1.665 118.807 120.570 -0.164 0.000 2.740 93 I HA 0.318 4.488 4.170 0.000 0.000 0.303 93 I C -0.964 175.107 176.117 -0.077 0.000 1.044 93 I CA -1.136 60.071 61.300 -0.155 0.000 1.064 93 I CB 1.149 39.101 38.000 -0.080 0.000 1.249 93 I HN -0.129 nan 8.210 nan 0.000 0.433 94 Y N 3.506 123.794 120.300 -0.019 0.000 2.309 94 Y HA 0.422 4.973 4.550 0.000 0.000 0.327 94 Y C -1.728 174.157 175.900 -0.023 0.000 1.172 94 Y CA -2.350 55.738 58.100 -0.020 0.000 1.280 94 Y CB 0.045 38.499 38.460 -0.011 0.000 1.234 94 Y HN 0.421 nan 8.280 nan 0.000 0.512 95 P HA 0.244 nan 4.420 nan 0.000 0.278 95 P C -0.851 176.522 177.300 0.121 0.000 1.258 95 P CA -0.447 62.743 63.100 0.151 0.000 0.811 95 P CB 1.256 32.981 31.700 0.042 0.000 1.063 96 V N 1.614 121.600 119.914 0.120 0.000 2.655 96 V HA 0.217 4.337 4.120 0.000 0.000 0.300 96 V C 0.953 176.957 176.094 -0.151 0.000 1.044 96 V CA 0.501 62.786 62.300 -0.025 0.000 1.095 96 V CB 0.378 32.177 31.823 -0.040 0.000 0.952 96 V HN 0.888 nan 8.190 nan 0.000 0.485 97 T N 2.188 116.586 114.554 -0.261 0.000 2.907 97 T HA 0.778 5.128 4.350 0.000 0.000 0.292 97 T C -0.932 173.512 174.700 -0.427 0.000 1.043 97 T CA -0.603 61.364 62.100 -0.222 0.000 1.003 97 T CB 1.587 70.399 68.868 -0.094 0.000 1.084 97 T HN 0.166 nan 8.240 nan 0.000 0.483 98 F N 0.004 119.920 119.950 -0.058 0.000 2.556 98 F HA 0.707 5.234 4.527 0.000 0.000 0.327 98 F C 1.182 176.984 175.800 0.002 0.000 1.059 98 F CA -0.748 57.222 58.000 -0.049 0.000 0.953 98 F CB 1.648 40.582 39.000 -0.110 0.000 1.227 98 F HN 0.984 nan 8.300 nan 0.000 0.478 99 G N -0.118 108.825 108.800 0.238 0.000 2.599 99 G HA2 0.381 4.341 3.960 0.000 0.000 0.264 99 G HA3 0.381 4.341 3.960 0.000 0.000 0.264 99 G C 0.954 176.021 174.900 0.279 0.000 1.200 99 G CA -0.271 44.937 45.100 0.181 0.000 0.896 99 G HN 0.940 nan 8.290 nan 0.000 0.536 100 G N -1.237 107.672 108.800 0.182 0.000 2.559 100 G HA2 0.444 4.404 3.960 0.000 0.000 0.216 100 G HA3 0.444 4.404 3.960 0.000 0.000 0.216 100 G C 1.040 176.051 174.900 0.185 0.000 1.126 100 G CA 1.002 46.206 45.100 0.173 0.000 0.778 100 G HN 1.991 nan 8.290 nan 0.000 0.543 101 G N -2.051 106.822 108.800 0.120 0.000 2.712 101 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 101 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 101 G C -0.579 174.235 174.900 -0.144 0.000 1.321 101 G CA -0.328 44.613 45.100 -0.265 0.000 0.813 101 G HN 0.630 nan 8.290 nan 0.000 0.599 102 T N 1.872 116.349 114.554 -0.128 0.000 2.881 102 T HA 0.528 4.878 4.350 0.000 0.000 0.290 102 T C -0.009 174.736 174.700 0.074 0.000 1.000 102 T CA -0.657 61.449 62.100 0.009 0.000 0.978 102 T CB 1.683 70.616 68.868 0.108 0.000 0.997 102 T HN 0.645 nan 8.240 nan 0.000 0.443 103 K N 3.462 123.944 120.400 0.136 0.000 2.262 103 K HA 0.391 4.711 4.320 0.000 0.000 0.282 103 K C -0.876 175.878 176.600 0.256 0.000 1.066 103 K CA -0.726 55.696 56.287 0.225 0.000 0.901 103 K CB 0.620 33.338 32.500 0.363 0.000 1.089 103 K HN 0.377 nan 8.250 nan 0.000 0.476 104 L N 5.569 126.951 121.223 0.264 0.000 2.260 104 L HA 0.229 4.569 4.340 0.000 0.000 0.289 104 L C -0.691 176.289 176.870 0.182 0.000 1.057 104 L CA 0.238 55.217 54.840 0.231 0.000 0.811 104 L CB 0.750 42.994 42.059 0.310 0.000 1.184 104 L HN 0.576 nan 8.230 nan 0.000 0.429 105 E N 4.966 125.256 120.200 0.151 0.000 2.227 105 E HA 0.533 4.883 4.350 0.000 0.000 0.268 105 E C -1.099 175.559 176.600 0.096 0.000 0.907 105 E CA -0.894 55.582 56.400 0.126 0.000 0.786 105 E CB 2.309 32.097 29.700 0.148 0.000 1.191 105 E HN 0.447 nan 8.360 nan 0.000 0.411 106 I N 1.923 122.527 120.570 0.057 0.000 2.377 106 I HA 0.192 4.362 4.170 0.000 0.000 0.293 106 I C 0.043 176.141 176.117 -0.032 0.000 0.987 106 I CA -0.539 60.761 61.300 0.000 0.000 1.185 106 I CB 1.242 39.211 38.000 -0.051 0.000 1.341 106 I HN 0.272 nan 8.210 nan 0.000 0.455 107 K N 6.682 127.063 120.400 -0.031 0.000 2.144 107 K HA 0.667 4.987 4.320 0.000 0.000 0.270 107 K C -0.297 176.145 176.600 -0.263 0.000 1.005 107 K CA -0.682 55.566 56.287 -0.065 0.000 0.932 107 K CB 1.437 33.967 32.500 0.050 0.000 1.021 107 K HN 0.623 nan 8.250 nan 0.000 0.462 108 R N -0.968 119.218 120.500 -0.525 0.000 2.766 108 R HA 0.285 4.625 4.340 0.000 0.000 0.270 108 R C -0.884 175.252 176.300 -0.272 0.000 1.035 108 R CA -0.861 54.988 56.100 -0.419 0.000 0.911 108 R CB 0.675 30.666 30.300 -0.515 0.000 1.243 108 R HN 0.649 nan 8.270 nan 0.000 0.460 109 T N -0.626 113.870 114.554 -0.096 0.000 2.813 109 T HA 0.293 4.643 4.350 0.000 0.000 0.297 109 T C 0.871 175.683 174.700 0.188 0.000 1.036 109 T CA -0.505 61.627 62.100 0.053 0.000 1.044 109 T CB 0.636 69.526 68.868 0.038 0.000 0.993 109 T HN 0.503 nan 8.240 nan 0.000 0.535 110 V N -0.221 119.836 119.914 0.237 0.000 2.617 110 V HA 0.473 4.593 4.120 0.000 0.000 0.304 110 V C 0.526 176.769 176.094 0.249 0.000 1.040 110 V CA -0.543 61.934 62.300 0.296 0.000 1.149 110 V CB -1.248 30.695 31.823 0.200 0.000 0.914 110 V HN 1.269 nan 8.190 nan 0.000 0.487 111 A N 3.863 126.875 122.820 0.319 0.000 2.374 111 A HA 0.884 5.205 4.320 0.000 0.000 0.305 111 A C 0.024 177.734 177.584 0.209 0.000 1.053 111 A CA -0.227 51.944 52.037 0.224 0.000 0.726 111 A CB 1.444 20.562 19.000 0.196 0.000 1.229 111 A HN 1.830 nan 8.150 nan 0.000 0.431 112 A N 3.805 126.690 122.820 0.109 0.000 2.327 112 A HA 0.781 5.101 4.320 0.000 0.000 0.283 112 A C -2.344 175.211 177.584 -0.048 0.000 1.127 112 A CA -1.480 50.552 52.037 -0.008 0.000 0.810 112 A CB -0.134 18.876 19.000 0.017 0.000 1.066 112 A HN 0.606 nan 8.150 nan 0.000 0.492 113 P HA 0.227 nan 4.420 nan 0.000 0.277 113 P C -0.410 176.833 177.300 -0.094 0.000 1.240 113 P CA -0.185 62.868 63.100 -0.079 0.000 0.798 113 P CB 1.007 32.508 31.700 -0.331 0.000 0.979 114 S N 0.565 116.242 115.700 -0.037 0.000 2.499 114 S HA 0.356 4.826 4.470 0.000 0.000 0.279 114 S C -0.038 174.356 174.600 -0.344 0.000 1.219 114 S CA -0.533 57.549 58.200 -0.197 0.000 1.062 114 S CB 0.449 63.617 63.200 -0.054 0.000 0.978 114 S HN 0.183 nan 8.310 nan 0.000 0.489 115 V N 4.802 124.370 119.914 -0.577 0.000 2.417 115 V HA 0.591 4.711 4.120 0.000 0.000 0.291 115 V C -0.977 174.685 176.094 -0.720 0.000 1.024 115 V CA -0.545 61.481 62.300 -0.457 0.000 0.861 115 V CB 0.696 32.342 31.823 -0.295 0.000 0.985 115 V HN 0.755 nan 8.190 nan 0.000 0.436 116 F N 4.312 124.229 119.950 -0.055 0.000 2.565 116 F HA 0.677 5.205 4.527 0.000 0.000 0.313 116 F C -0.194 175.476 175.800 -0.216 0.000 1.091 116 F CA -0.642 57.252 58.000 -0.177 0.000 0.915 116 F CB 1.984 40.852 39.000 -0.221 0.000 1.208 116 F HN 0.332 nan 8.300 nan 0.000 0.453 117 I N 2.143 122.633 120.570 -0.133 0.000 2.603 117 I HA 0.625 4.795 4.170 0.000 0.000 0.300 117 I C -1.723 174.219 176.117 -0.292 0.000 1.017 117 I CA -0.781 60.519 61.300 -0.001 0.000 1.098 117 I CB 1.651 39.793 38.000 0.237 0.000 1.279 117 I HN 0.491 nan 8.210 nan 0.000 0.437 118 F N 6.398 126.491 119.950 0.237 0.000 2.539 118 F HA 0.500 5.027 4.527 0.000 0.000 0.328 118 F C -2.323 173.465 175.800 -0.020 0.000 1.148 118 F CA -1.975 56.058 58.000 0.055 0.000 0.940 118 F CB 1.397 40.428 39.000 0.051 0.000 1.194 118 F HN 0.244 nan 8.300 nan 0.000 0.438 119 P HA 0.141 nan 4.420 nan 0.000 0.272 119 P C -2.526 174.698 177.300 -0.126 0.000 1.240 119 P CA -1.145 61.738 63.100 -0.362 0.000 0.791 119 P CB -0.088 31.155 31.700 -0.760 0.000 0.978 120 P HA 0.016 nan 4.420 nan 0.000 0.271 120 P C -0.137 177.057 177.300 -0.177 0.000 1.216 120 P CA 0.121 63.076 63.100 -0.242 0.000 0.771 120 P CB 0.228 31.628 31.700 -0.500 0.000 0.864 121 S N 1.941 117.566 115.700 -0.125 0.000 2.576 121 S HA 0.205 4.675 4.470 0.000 0.000 0.272 121 S C 1.561 176.110 174.600 -0.085 0.000 1.352 121 S CA 0.024 58.171 58.200 -0.088 0.000 1.021 121 S CB 0.457 63.612 63.200 -0.074 0.000 0.887 121 S HN 0.543 nan 8.310 nan 0.000 0.542 122 A N 1.632 124.420 122.820 -0.053 0.000 1.969 122 A HA -0.071 4.249 4.320 0.000 0.000 0.218 122 A C 2.069 179.629 177.584 -0.039 0.000 1.169 122 A CA 1.412 53.428 52.037 -0.035 0.000 0.635 122 A CB -0.959 18.032 19.000 -0.015 0.000 0.810 122 A HN 0.976 nan 8.150 nan 0.000 0.445 123 E N -0.240 119.935 120.200 -0.042 0.000 2.077 123 E HA -0.283 4.067 4.350 0.000 0.000 0.193 123 E C 2.158 178.730 176.600 -0.047 0.000 0.989 123 E CA 1.327 57.704 56.400 -0.039 0.000 0.800 123 E CB -0.339 29.338 29.700 -0.038 0.000 0.746 123 E HN 0.877 nan 8.360 nan 0.000 0.452 124 Q N 1.393 121.154 119.800 -0.065 0.000 2.079 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 124 Q C 2.229 178.182 176.000 -0.079 0.000 0.974 124 Q CA 0.973 56.731 55.803 -0.076 0.000 0.840 124 Q CB -0.088 28.591 28.738 -0.099 0.000 0.898 124 Q HN 0.302 nan 8.270 nan 0.000 0.430 125 L N 0.588 121.758 121.223 -0.088 0.000 2.131 125 L HA -0.118 4.222 4.340 0.000 0.000 0.210 125 L C 2.486 179.335 176.870 -0.035 0.000 1.092 125 L CA 0.961 55.757 54.840 -0.074 0.000 0.759 125 L CB -0.486 41.537 42.059 -0.061 0.000 0.903 125 L HN 0.324 nan 8.230 nan 0.000 0.435 126 A N -0.708 122.095 122.820 -0.029 0.000 2.168 126 A HA -0.111 4.209 4.320 0.000 0.000 0.215 126 A C 2.349 179.921 177.584 -0.020 0.000 1.152 126 A CA 1.330 53.357 52.037 -0.017 0.000 0.716 126 A CB -0.397 18.594 19.000 -0.015 0.000 0.794 126 A HN 0.460 nan 8.150 nan 0.000 0.465 127 S N -2.175 113.507 115.700 -0.029 0.000 2.556 127 S HA 0.396 4.866 4.470 0.000 0.000 0.216 127 S C 1.349 175.934 174.600 -0.026 0.000 0.970 127 S CA 1.080 59.263 58.200 -0.028 0.000 0.912 127 S CB -0.109 63.071 63.200 -0.034 0.000 0.790 127 S HN 1.773 nan 8.310 nan 0.000 0.504 128 G N 0.669 109.454 108.800 -0.026 0.000 2.194 128 G HA2 -0.211 3.749 3.960 0.000 0.000 0.236 128 G HA3 -0.211 3.749 3.960 0.000 0.000 0.236 128 G C 0.245 175.128 174.900 -0.027 0.000 0.987 128 G CA 0.365 45.453 45.100 -0.019 0.000 0.635 128 G HN 1.409 nan 8.290 nan 0.000 0.520 129 T N -2.374 112.151 114.554 -0.048 0.000 2.916 129 T HA 0.908 5.258 4.350 0.000 0.000 0.292 129 T C -0.474 174.154 174.700 -0.119 0.000 1.064 129 T CA 0.217 62.278 62.100 -0.064 0.000 1.011 129 T CB 2.439 71.273 68.868 -0.057 0.000 1.152 129 T HN 1.875 nan 8.240 nan 0.000 0.510 130 A N 1.318 124.046 122.820 -0.153 0.000 2.411 130 A HA 0.685 5.005 4.320 0.000 0.000 0.285 130 A C -0.329 177.104 177.584 -0.251 0.000 1.129 130 A CA -0.766 51.097 52.037 -0.291 0.000 0.736 130 A CB 1.262 19.971 19.000 -0.484 0.000 1.186 130 A HN 0.743 nan 8.150 nan 0.000 0.445 131 S N 1.347 116.912 115.700 -0.224 0.000 2.438 131 S HA 0.519 4.989 4.470 0.000 0.000 0.316 131 S C -0.079 174.435 174.600 -0.144 0.000 1.084 131 S CA -0.430 57.673 58.200 -0.161 0.000 1.107 131 S CB 1.111 64.250 63.200 -0.101 0.000 0.981 131 S HN 0.617 nan 8.310 nan 0.000 0.466 132 V N 4.225 124.047 119.914 -0.153 0.000 2.439 132 V HA 0.502 4.622 4.120 0.000 0.000 0.282 132 V C -0.095 176.071 176.094 0.120 0.000 1.039 132 V CA -0.647 61.642 62.300 -0.019 0.000 0.913 132 V CB 1.409 33.161 31.823 -0.117 0.000 0.983 132 V HN 0.605 nan 8.190 nan 0.000 0.460 133 V N 3.757 123.887 119.914 0.360 0.000 2.495 133 V HA 0.411 4.531 4.120 0.000 0.000 0.298 133 V C -0.281 176.202 176.094 0.648 0.000 1.031 133 V CA -0.488 62.090 62.300 0.462 0.000 0.871 133 V CB 1.838 33.845 31.823 0.308 0.000 0.988 133 V HN 1.035 nan 8.190 nan 0.000 0.432 134 c N 7.094 126.054 118.600 0.601 0.000 2.319 134 c HA 0.782 5.352 4.570 0.000 0.000 0.323 134 c C -0.542 173.730 174.090 0.302 0.000 1.277 134 c CA -0.624 55.919 56.329 0.358 0.000 1.517 134 c CB 0.252 42.766 42.510 0.008 0.000 2.206 134 c HN 0.850 nan 8.230 nan 0.000 0.486 135 L N 6.967 128.396 121.223 0.343 0.000 2.296 135 L HA 0.761 5.101 4.340 0.000 0.000 0.286 135 L C -1.187 175.841 176.870 0.263 0.000 1.023 135 L CA -0.070 54.986 54.840 0.358 0.000 0.812 135 L CB 1.234 43.609 42.059 0.527 0.000 1.223 135 L HN 0.597 nan 8.230 nan 0.000 0.421 136 L N 5.836 127.188 121.223 0.216 0.000 2.294 136 L HA 0.494 4.834 4.340 0.000 0.000 0.283 136 L C -0.107 176.980 176.870 0.362 0.000 1.015 136 L CA 0.146 55.072 54.840 0.143 0.000 0.831 136 L CB 1.037 43.049 42.059 -0.078 0.000 1.217 136 L HN 0.669 nan 8.230 nan 0.000 0.420 137 N N 2.970 121.873 118.700 0.339 0.000 2.372 137 N HA 0.259 5.000 4.740 0.000 0.000 0.291 137 N C -0.729 174.970 175.510 0.315 0.000 1.024 137 N CA -0.554 52.708 53.050 0.352 0.000 0.873 137 N CB 0.815 39.531 38.487 0.382 0.000 1.206 137 N HN 0.527 nan 8.380 nan 0.000 0.486 138 N N 1.971 120.799 118.700 0.214 0.000 2.641 138 N HA -0.212 4.529 4.740 0.000 0.000 0.267 138 N C -1.458 174.151 175.510 0.165 0.000 1.087 138 N CA 0.990 54.106 53.050 0.110 0.000 0.731 138 N CB -1.436 37.112 38.487 0.103 0.000 0.886 138 N HN 0.460 nan 8.380 nan 0.000 0.547 139 F N -1.556 118.453 119.950 0.099 0.000 2.611 139 F HA 0.836 5.363 4.527 0.000 0.000 0.324 139 F C -0.554 175.426 175.800 0.301 0.000 1.061 139 F CA -1.410 56.632 58.000 0.069 0.000 0.954 139 F CB 1.496 40.376 39.000 -0.200 0.000 1.301 139 F HN 0.038 nan 8.300 nan 0.000 0.482 140 Y N 2.356 122.877 120.300 0.369 0.000 2.513 140 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 140 Y C -2.912 173.287 175.900 0.498 0.000 1.055 140 Y CA -2.152 56.182 58.100 0.390 0.000 1.020 140 Y CB 2.739 41.325 38.460 0.209 0.000 1.301 140 Y HN 0.532 nan 8.280 nan 0.000 0.453 141 P HA 0.247 nan 4.420 nan 0.000 0.302 141 P C 0.032 177.281 177.300 -0.086 0.000 1.307 141 P CA -0.129 62.499 63.100 -0.786 0.000 0.754 141 P CB 1.238 32.472 31.700 -0.776 0.000 1.298 142 R N -0.458 119.793 120.500 -0.415 0.000 2.096 142 R HA -0.100 4.241 4.340 0.000 0.000 0.235 142 R C 0.154 176.419 176.300 -0.059 0.000 1.127 142 R CA 1.202 56.968 56.100 -0.557 0.000 0.968 142 R CB -0.415 29.313 30.300 -0.952 0.000 0.861 142 R HN 0.463 nan 8.270 nan 0.000 0.440 143 E N 0.103 120.242 120.200 -0.100 0.000 2.415 143 E HA 0.268 4.618 4.350 0.000 0.000 0.263 143 E C -0.981 175.611 176.600 -0.013 0.000 0.995 143 E CA 0.609 56.966 56.400 -0.071 0.000 0.915 143 E CB 1.419 31.042 29.700 -0.128 0.000 0.951 143 E HN 0.401 nan 8.360 nan 0.000 0.449 144 A N 1.742 124.546 122.820 -0.026 0.000 2.594 144 A HA 0.729 5.049 4.320 0.000 0.000 0.296 144 A C -1.397 176.139 177.584 -0.080 0.000 1.061 144 A CA -0.385 51.615 52.037 -0.063 0.000 0.689 144 A CB 1.479 20.356 19.000 -0.206 0.000 1.280 144 A HN 0.582 nan 8.150 nan 0.000 0.406 145 A N 1.136 123.901 122.820 -0.091 0.000 2.271 145 A HA 0.667 4.987 4.320 0.000 0.000 0.317 145 A C -0.740 176.777 177.584 -0.112 0.000 1.245 145 A CA -0.434 51.555 52.037 -0.081 0.000 0.857 145 A CB 0.655 19.613 19.000 -0.070 0.000 1.175 145 A HN 1.396 nan 8.150 nan 0.000 0.512 146 V N 3.693 123.544 119.914 -0.105 0.000 2.384 146 V HA 0.350 4.470 4.120 0.000 0.000 0.287 146 V C -0.022 175.976 176.094 -0.160 0.000 1.020 146 V CA -0.303 61.892 62.300 -0.176 0.000 0.850 146 V CB 1.228 32.943 31.823 -0.179 0.000 0.987 146 V HN 0.971 nan 8.190 nan 0.000 0.436 147 Q N 3.101 122.774 119.800 -0.212 0.000 2.316 147 Q HA 0.423 4.763 4.340 0.000 0.000 0.264 147 Q C -1.565 174.325 176.000 -0.183 0.000 0.987 147 Q CA -0.517 55.215 55.803 -0.118 0.000 0.852 147 Q CB 2.381 31.072 28.738 -0.078 0.000 1.287 147 Q HN 0.728 nan 8.270 nan 0.000 0.448 148 W N 2.478 123.782 121.300 0.007 0.000 2.433 148 W HA 0.423 5.084 4.660 0.001 0.000 0.315 148 W C -0.206 176.306 176.519 -0.011 0.000 1.087 148 W CA -0.428 56.928 57.345 0.017 0.000 1.205 148 W CB 1.334 30.823 29.460 0.049 0.000 1.288 148 W HN 0.260 nan 8.180 nan 0.000 0.504 149 K N 2.133 122.673 120.400 0.235 0.000 2.397 149 K HA 0.636 4.956 4.320 0.000 0.000 0.253 149 K C -1.409 175.203 176.600 0.019 0.000 0.932 149 K CA -0.893 55.440 56.287 0.076 0.000 0.795 149 K CB 2.391 34.888 32.500 -0.006 0.000 1.159 149 K HN 0.141 nan 8.250 nan 0.000 0.424 150 V N 3.394 123.242 119.914 -0.110 0.000 2.409 150 V HA 0.135 4.255 4.120 0.000 0.000 0.290 150 V C -0.465 175.380 176.094 -0.416 0.000 1.017 150 V CA -0.640 61.460 62.300 -0.335 0.000 0.841 150 V CB 1.369 32.991 31.823 -0.335 0.000 1.003 150 V HN 0.894 nan 8.190 nan 0.000 0.426 151 D N 4.548 124.702 120.400 -0.409 0.000 2.751 151 D HA -0.201 4.439 4.640 0.000 0.000 0.233 151 D C 1.018 177.193 176.300 -0.208 0.000 1.149 151 D CA 1.334 55.154 54.000 -0.301 0.000 0.682 151 D CB -0.661 39.935 40.800 -0.340 0.000 1.068 151 D HN 0.858 nan 8.370 nan 0.000 0.429 152 N N -3.219 115.381 118.700 -0.168 0.000 2.972 152 N HA -0.212 4.528 4.740 0.000 0.000 0.225 152 N C 0.205 175.655 175.510 -0.100 0.000 0.883 152 N CA 1.381 54.363 53.050 -0.113 0.000 1.010 152 N CB -1.349 37.081 38.487 -0.094 0.000 1.052 152 N HN 0.553 nan 8.380 nan 0.000 0.598 153 A N 0.942 123.682 122.820 -0.133 0.000 2.347 153 A HA 0.501 4.822 4.320 0.000 0.000 0.287 153 A C 0.445 177.992 177.584 -0.061 0.000 1.199 153 A CA -0.349 51.626 52.037 -0.104 0.000 0.851 153 A CB 0.337 19.252 19.000 -0.143 0.000 1.118 153 A HN 0.262 nan 8.150 nan 0.000 0.525 154 L N 2.900 124.106 121.223 -0.027 0.000 2.534 154 L HA 0.122 4.462 4.340 0.000 0.000 0.271 154 L C 0.316 177.206 176.870 0.034 0.000 1.178 154 L CA 0.691 55.538 54.840 0.011 0.000 0.907 154 L CB 0.074 42.137 42.059 0.006 0.000 1.164 154 L HN 0.689 nan 8.230 nan 0.000 0.482 155 Q N 3.053 122.904 119.800 0.086 0.000 2.317 155 Q HA 0.568 4.908 4.340 0.000 0.000 0.229 155 Q C -0.332 175.723 176.000 0.092 0.000 0.984 155 Q CA -0.132 55.728 55.803 0.094 0.000 0.911 155 Q CB 1.506 30.331 28.738 0.145 0.000 1.217 155 Q HN 0.763 nan 8.270 nan 0.000 0.501 156 S N -1.801 113.940 115.700 0.069 0.000 2.548 156 S HA 0.510 4.980 4.470 0.000 0.000 0.278 156 S C 0.202 174.830 174.600 0.047 0.000 1.150 156 S CA 0.426 58.663 58.200 0.062 0.000 0.907 156 S CB 1.033 64.259 63.200 0.044 0.000 1.108 156 S HN 1.001 nan 8.310 nan 0.000 0.459 157 G N 3.310 112.139 108.800 0.048 0.000 2.184 157 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 157 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 157 G C 0.162 175.078 174.900 0.026 0.000 0.975 157 G CA 0.720 45.842 45.100 0.035 0.000 0.642 157 G HN 1.658 nan 8.290 nan 0.000 0.536 158 N N -0.211 118.502 118.700 0.021 0.000 2.291 158 N HA 0.375 5.115 4.740 0.000 0.000 0.244 158 N C 0.122 175.608 175.510 -0.041 0.000 1.216 158 N CA 0.580 53.624 53.050 -0.010 0.000 0.879 158 N CB 0.244 38.720 38.487 -0.019 0.000 1.167 158 N HN 0.927 nan 8.380 nan 0.000 0.515 159 S N -0.499 115.206 115.700 0.009 0.000 2.588 159 S HA 0.664 5.134 4.470 0.000 0.000 0.275 159 S C -1.149 173.501 174.600 0.084 0.000 1.130 159 S CA -0.832 57.386 58.200 0.031 0.000 0.855 159 S CB 2.290 65.550 63.200 0.100 0.000 1.116 159 S HN 0.249 nan 8.310 nan 0.000 0.472 160 Q N 0.679 120.538 119.800 0.098 0.000 2.423 160 Q HA 0.635 4.975 4.340 0.000 0.000 0.278 160 Q C -1.442 174.633 176.000 0.126 0.000 1.097 160 Q CA -0.948 54.913 55.803 0.096 0.000 0.809 160 Q CB 2.146 30.921 28.738 0.063 0.000 1.391 160 Q HN 0.773 nan 8.270 nan 0.000 0.428 161 E N 0.611 120.877 120.200 0.110 0.000 2.227 161 E HA 0.564 4.914 4.350 0.000 0.000 0.268 161 E C -1.284 175.374 176.600 0.098 0.000 0.907 161 E CA -0.702 55.768 56.400 0.118 0.000 0.786 161 E CB 2.361 32.124 29.700 0.105 0.000 1.191 161 E HN 0.478 nan 8.360 nan 0.000 0.411 162 S N 1.202 116.967 115.700 0.109 0.000 2.538 162 S HA 0.526 4.996 4.470 0.000 0.000 0.288 162 S C -1.259 173.411 174.600 0.117 0.000 1.108 162 S CA -0.610 57.648 58.200 0.096 0.000 0.971 162 S CB 1.242 64.493 63.200 0.085 0.000 1.041 162 S HN 0.241 nan 8.310 nan 0.000 0.483 163 V N 3.377 123.355 119.914 0.107 0.000 2.604 163 V HA 0.490 4.610 4.120 0.000 0.000 0.305 163 V C 0.675 176.846 176.094 0.129 0.000 1.043 163 V CA -0.748 61.630 62.300 0.130 0.000 0.888 163 V CB 1.856 33.740 31.823 0.101 0.000 0.995 163 V HN 0.896 nan 8.190 nan 0.000 0.429 164 T N 3.254 117.897 114.554 0.148 0.000 2.802 164 T HA 0.162 4.512 4.350 0.000 0.000 0.305 164 T C 0.226 175.025 174.700 0.165 0.000 1.053 164 T CA -0.199 61.973 62.100 0.121 0.000 1.058 164 T CB 0.377 69.297 68.868 0.087 0.000 0.988 164 T HN 0.698 nan 8.240 nan 0.000 0.539 165 E N 1.755 122.012 120.200 0.094 0.000 2.374 165 E HA 0.107 4.457 4.350 0.000 0.000 0.260 165 E C 0.210 176.774 176.600 -0.061 0.000 1.101 165 E CA -0.304 56.142 56.400 0.077 0.000 0.907 165 E CB 0.547 30.275 29.700 0.046 0.000 1.014 165 E HN 0.553 nan 8.360 nan 0.000 0.427 166 Q N 1.382 121.059 119.800 -0.205 0.000 2.304 166 Q HA -0.085 4.255 4.340 0.000 0.000 0.301 166 Q C -0.001 175.860 176.000 -0.230 0.000 1.063 166 Q CA 0.620 56.149 55.803 -0.457 0.000 0.947 166 Q CB 0.444 28.939 28.738 -0.405 0.000 1.201 166 Q HN 0.367 nan 8.270 nan 0.000 0.389 167 D N 1.020 121.280 120.400 -0.233 0.000 2.414 167 D HA -0.028 4.613 4.640 0.000 0.000 0.242 167 D C 0.299 176.541 176.300 -0.097 0.000 1.129 167 D CA 0.172 54.096 54.000 -0.127 0.000 0.885 167 D CB 1.277 42.011 40.800 -0.110 0.000 1.198 167 D HN 0.462 nan 8.370 nan 0.000 0.437 168 S N 2.200 117.867 115.700 -0.055 0.000 2.423 168 S HA -0.095 4.375 4.470 0.000 0.000 0.231 168 S C 1.550 176.132 174.600 -0.030 0.000 1.014 168 S CA 1.188 59.369 58.200 -0.031 0.000 0.965 168 S CB 0.161 63.355 63.200 -0.010 0.000 0.785 168 S HN 0.616 nan 8.310 nan 0.000 0.495 169 A N 1.558 124.357 122.820 -0.036 0.000 1.901 169 A HA 0.049 4.369 4.320 0.000 0.000 0.210 169 A C 1.555 179.113 177.584 -0.045 0.000 1.208 169 A CA 1.264 53.283 52.037 -0.030 0.000 0.644 169 A CB -0.255 18.733 19.000 -0.020 0.000 0.863 169 A HN 0.583 nan 8.150 nan 0.000 0.454 170 D N -2.631 117.734 120.400 -0.058 0.000 2.433 170 D HA 0.188 4.828 4.640 0.000 0.000 0.211 170 D C 0.463 176.693 176.300 -0.116 0.000 1.114 170 D CA 0.869 54.827 54.000 -0.070 0.000 0.837 170 D CB 0.092 40.864 40.800 -0.046 0.000 0.984 170 D HN 0.097 nan 8.370 nan 0.000 0.505 171 S N -1.037 114.576 115.700 -0.145 0.000 3.261 171 S HA -0.187 4.283 4.470 0.000 0.000 0.287 171 S C 0.598 175.027 174.600 -0.285 0.000 1.281 171 S CA 1.079 59.149 58.200 -0.218 0.000 1.053 171 S CB -2.517 60.545 63.200 -0.230 0.000 1.251 171 S HN 0.836 nan 8.310 nan 0.000 0.659 172 T N -0.949 113.472 114.554 -0.221 0.000 2.862 172 T HA 0.702 5.053 4.350 0.000 0.000 0.276 172 T C -0.138 174.322 174.700 -0.401 0.000 0.974 172 T CA -0.521 61.462 62.100 -0.194 0.000 0.966 172 T CB 0.779 69.600 68.868 -0.077 0.000 1.072 172 T HN 0.184 nan 8.240 nan 0.000 0.538 173 Y N -0.633 119.448 120.300 -0.365 0.000 2.528 173 Y HA 0.620 5.170 4.550 0.000 0.000 0.335 173 Y C 0.662 176.194 175.900 -0.613 0.000 1.093 173 Y CA -0.834 56.961 58.100 -0.508 0.000 1.134 173 Y CB 2.275 40.316 38.460 -0.698 0.000 1.253 173 Y HN 0.711 nan 8.280 nan 0.000 0.478 174 S N 1.915 117.574 115.700 -0.069 0.000 2.566 174 S HA 0.734 5.204 4.470 0.000 0.000 0.298 174 S C -1.627 173.150 174.600 0.294 0.000 1.083 174 S CA -0.808 57.480 58.200 0.146 0.000 0.978 174 S CB 1.767 65.055 63.200 0.145 0.000 1.073 174 S HN 0.567 nan 8.310 nan 0.000 0.491 175 L N 2.134 123.615 121.223 0.431 0.000 2.455 175 L HA 0.707 5.047 4.340 0.000 0.000 0.264 175 L C -0.885 176.132 176.870 0.245 0.000 0.968 175 L CA -0.297 54.742 54.840 0.331 0.000 0.827 175 L CB 1.972 44.264 42.059 0.388 0.000 1.317 175 L HN 0.792 nan 8.230 nan 0.000 0.407 176 S N 1.938 117.757 115.700 0.199 0.000 2.501 176 S HA 0.714 5.184 4.470 0.000 0.000 0.301 176 S C -0.600 174.123 174.600 0.204 0.000 1.096 176 S CA -0.634 57.686 58.200 0.201 0.000 1.063 176 S CB 1.782 65.083 63.200 0.167 0.000 1.042 176 S HN 0.620 nan 8.310 nan 0.000 0.494 177 S N 1.729 117.588 115.700 0.266 0.000 2.605 177 S HA 0.610 5.080 4.470 0.000 0.000 0.308 177 S C -0.897 173.996 174.600 0.489 0.000 1.113 177 S CA -0.485 57.929 58.200 0.357 0.000 1.049 177 S CB 0.862 64.281 63.200 0.364 0.000 1.001 177 S HN 0.785 nan 8.310 nan 0.000 0.480 178 T N 5.447 120.183 114.554 0.304 0.000 2.758 178 T HA 0.426 4.776 4.350 0.000 0.000 0.285 178 T C -0.633 174.030 174.700 -0.063 0.000 0.981 178 T CA -0.385 61.802 62.100 0.145 0.000 0.965 178 T CB 0.894 69.808 68.868 0.075 0.000 0.927 178 T HN 0.567 nan 8.240 nan 0.000 0.448 179 L N 4.123 125.111 121.223 -0.391 0.000 2.264 179 L HA 0.527 4.867 4.340 0.000 0.000 0.289 179 L C -0.161 176.517 176.870 -0.319 0.000 1.044 179 L CA 0.233 54.698 54.840 -0.625 0.000 0.807 179 L CB 1.005 42.238 42.059 -1.377 0.000 1.192 179 L HN 0.545 nan 8.230 nan 0.000 0.425 180 T N 6.785 121.224 114.554 -0.192 0.000 2.772 180 T HA 0.609 4.959 4.350 0.000 0.000 0.288 180 T C -0.275 174.381 174.700 -0.073 0.000 0.994 180 T CA -0.266 61.764 62.100 -0.117 0.000 0.951 180 T CB 0.447 69.271 68.868 -0.074 0.000 0.933 180 T HN 0.432 nan 8.240 nan 0.000 0.447 181 L N 1.913 123.104 121.223 -0.052 0.000 2.279 181 L HA 0.678 5.018 4.340 0.000 0.000 0.262 181 L C 0.699 177.572 176.870 0.006 0.000 1.019 181 L CA -1.275 53.574 54.840 0.015 0.000 0.823 181 L CB 1.849 43.974 42.059 0.109 0.000 1.358 181 L HN 0.605 nan 8.230 nan 0.000 0.432 182 S N -0.250 115.468 115.700 0.031 0.000 2.580 182 S HA 0.142 4.612 4.470 0.000 0.000 0.274 182 S C 0.923 175.552 174.600 0.049 0.000 1.329 182 S CA -0.499 57.714 58.200 0.021 0.000 1.036 182 S CB 1.257 64.470 63.200 0.021 0.000 0.919 182 S HN 0.678 nan 8.310 nan 0.000 0.515 183 K N 1.883 122.299 120.400 0.026 0.000 2.127 183 K HA -0.246 4.074 4.320 0.000 0.000 0.212 183 K C 2.134 178.794 176.600 0.101 0.000 1.050 183 K CA 1.949 58.270 56.287 0.056 0.000 0.929 183 K CB -1.079 31.436 32.500 0.025 0.000 0.715 183 K HN 0.872 nan 8.250 nan 0.000 0.457 184 A N 0.965 123.819 122.820 0.056 0.000 1.929 184 A HA -0.143 4.177 4.320 0.000 0.000 0.216 184 A C 1.737 179.330 177.584 0.015 0.000 1.176 184 A CA 1.739 53.796 52.037 0.033 0.000 0.628 184 A CB -0.241 18.765 19.000 0.011 0.000 0.816 184 A HN 0.290 nan 8.150 nan 0.000 0.444 185 D N -1.952 118.471 120.400 0.037 0.000 2.194 185 D HA -0.075 4.565 4.640 0.000 0.000 0.204 185 D C 1.602 177.935 176.300 0.055 0.000 0.964 185 D CA 1.044 55.045 54.000 0.002 0.000 0.846 185 D CB -0.335 40.500 40.800 0.058 0.000 0.962 185 D HN 0.577 nan 8.370 nan 0.000 0.490 186 Y N 1.900 122.231 120.300 0.052 0.000 2.224 186 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 186 Y C 1.853 177.843 175.900 0.151 0.000 1.146 186 Y CA 1.321 59.512 58.100 0.151 0.000 1.182 186 Y CB 0.223 38.697 38.460 0.023 0.000 0.983 186 Y HN -0.170 nan 8.280 nan 0.000 0.524 187 E N -0.057 120.184 120.200 0.069 0.000 2.358 187 E HA -0.022 4.328 4.350 0.000 0.000 0.195 187 E C 2.069 178.612 176.600 -0.095 0.000 1.010 187 E CA 0.804 57.194 56.400 -0.017 0.000 0.856 187 E CB -0.216 29.517 29.700 0.055 0.000 0.795 187 E HN 0.567 nan 8.360 nan 0.000 0.504 188 A N 0.783 123.489 122.820 -0.191 0.000 2.169 188 A HA -0.019 4.301 4.320 0.000 0.000 0.212 188 A C 0.619 178.005 177.584 -0.331 0.000 1.153 188 A CA 0.435 52.294 52.037 -0.297 0.000 0.756 188 A CB -0.056 18.696 19.000 -0.414 0.000 0.813 188 A HN 0.071 nan 8.150 nan 0.000 0.471 189 H N -2.916 116.112 119.070 -0.070 0.000 2.710 189 H HA 0.703 5.259 4.556 0.001 0.000 0.361 189 H C 0.787 176.001 175.328 -0.191 0.000 1.175 189 H CA -0.255 55.688 56.048 -0.175 0.000 1.206 189 H CB 1.901 31.481 29.762 -0.302 0.000 1.750 189 H HN 0.083 nan 8.280 nan 0.000 0.553 190 A N 1.219 123.972 122.820 -0.111 0.000 1.995 190 A HA 0.234 4.554 4.320 0.000 0.000 0.200 190 A C 0.161 177.659 177.584 -0.144 0.000 1.566 190 A CA 0.245 52.238 52.037 -0.073 0.000 0.895 190 A CB 0.151 19.128 19.000 -0.038 0.000 1.046 190 A HN 0.294 nan 8.150 nan 0.000 0.523 191 V N 1.426 121.157 119.914 -0.304 0.000 2.364 191 V HA 0.388 4.509 4.120 0.000 0.000 0.272 191 V C -1.301 174.488 176.094 -0.509 0.000 1.036 191 V CA -0.264 61.859 62.300 -0.294 0.000 0.880 191 V CB 0.100 31.810 31.823 -0.188 0.000 0.991 191 V HN 0.390 nan 8.190 nan 0.000 0.460 192 Y N 3.033 123.099 120.300 -0.389 0.000 2.335 192 Y HA 0.765 5.314 4.550 -0.000 0.000 0.338 192 Y C 0.328 176.092 175.900 -0.227 0.000 0.977 192 Y CA -0.490 57.416 58.100 -0.324 0.000 1.114 192 Y CB 2.087 40.232 38.460 -0.524 0.000 1.182 192 Y HN 0.705 nan 8.280 nan 0.000 0.463 193 A N 1.839 124.745 122.820 0.142 0.000 2.486 193 A HA 0.713 5.033 4.320 0.000 0.000 0.300 193 A C -1.160 176.409 177.584 -0.025 0.000 1.048 193 A CA -0.814 51.252 52.037 0.048 0.000 0.696 193 A CB 0.491 19.468 19.000 -0.038 0.000 1.278 193 A HN 0.966 nan 8.150 nan 0.000 0.405 194 c N 0.934 119.339 118.600 -0.325 0.000 2.345 194 c HA 0.824 5.394 4.570 0.000 0.000 0.323 194 c C -0.255 173.598 174.090 -0.395 0.000 1.276 194 c CA -0.616 55.284 56.329 -0.714 0.000 1.543 194 c CB 0.318 42.035 42.510 -1.322 0.000 2.211 194 c HN 0.953 nan 8.230 nan 0.000 0.493 195 E N 2.333 122.339 120.200 -0.325 0.000 2.156 195 E HA 0.557 4.907 4.350 0.000 0.000 0.279 195 E C -0.795 175.673 176.600 -0.221 0.000 0.965 195 E CA -0.444 55.827 56.400 -0.215 0.000 0.789 195 E CB 1.822 31.434 29.700 -0.145 0.000 1.098 195 E HN 0.895 nan 8.360 nan 0.000 0.397 196 V N 2.819 122.616 119.914 -0.195 0.000 2.555 196 V HA 0.614 4.734 4.120 0.000 0.000 0.302 196 V C -0.815 175.200 176.094 -0.132 0.000 1.038 196 V CA -0.152 62.037 62.300 -0.184 0.000 0.887 196 V CB 1.888 33.577 31.823 -0.224 0.000 0.991 196 V HN 0.651 nan 8.190 nan 0.000 0.434 197 T N 5.431 119.921 114.554 -0.107 0.000 2.856 197 T HA 0.693 5.043 4.350 0.000 0.000 0.283 197 T C -1.260 173.426 174.700 -0.025 0.000 1.008 197 T CA -0.112 61.948 62.100 -0.066 0.000 0.997 197 T CB 0.860 69.686 68.868 -0.069 0.000 0.992 197 T HN 1.117 nan 8.240 nan 0.000 0.454 198 H N 0.694 119.687 119.070 -0.128 0.000 3.094 198 H HA 0.279 4.836 4.556 0.000 0.000 0.346 198 H C 0.697 175.981 175.328 -0.072 0.000 1.238 198 H CA -0.491 55.481 56.048 -0.127 0.000 1.209 198 H CB 1.555 31.205 29.762 -0.187 0.000 1.911 198 H HN 0.486 nan 8.280 nan 0.000 0.540 199 Q N 2.658 122.088 119.800 -0.617 0.000 2.217 199 Q HA -0.086 4.255 4.340 0.000 0.000 0.209 199 Q C 1.733 177.725 176.000 -0.014 0.000 0.988 199 Q CA 2.523 58.143 55.803 -0.305 0.000 0.878 199 Q CB -0.473 28.042 28.738 -0.372 0.000 0.909 199 Q HN 0.839 nan 8.270 nan 0.000 0.424 200 G N -0.761 108.235 108.800 0.327 0.000 2.572 200 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 200 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 200 G C 0.012 175.004 174.900 0.153 0.000 1.133 200 G CA 0.024 45.301 45.100 0.296 0.000 0.791 200 G HN 0.267 nan 8.290 nan 0.000 0.538 201 L N 1.332 122.631 121.223 0.127 0.000 2.295 201 L HA 0.276 4.616 4.340 0.000 0.000 0.285 201 L C 1.570 178.450 176.870 0.016 0.000 1.035 201 L CA -0.484 54.382 54.840 0.043 0.000 0.806 201 L CB 2.042 44.109 42.059 0.013 0.000 1.214 201 L HN 0.114 nan 8.230 nan 0.000 0.426 202 S N -0.016 115.687 115.700 0.005 0.000 2.522 202 S HA 0.050 4.520 4.470 0.000 0.000 0.227 202 S C 0.532 175.124 174.600 -0.014 0.000 0.986 202 S CA 0.220 58.418 58.200 -0.004 0.000 0.929 202 S CB -0.152 63.047 63.200 -0.002 0.000 0.769 202 S HN 0.715 nan 8.310 nan 0.000 0.529 203 S N -0.139 115.550 115.700 -0.019 0.000 2.537 203 S HA 0.626 5.096 4.470 0.000 0.000 0.271 203 S C -3.497 171.080 174.600 -0.038 0.000 1.148 203 S CA -1.465 56.718 58.200 -0.028 0.000 0.868 203 S CB 0.654 63.837 63.200 -0.028 0.000 1.115 203 S HN 0.010 nan 8.310 nan 0.000 0.461 204 P HA 0.184 nan 4.420 nan 0.000 0.264 204 P C -0.924 176.333 177.300 -0.072 0.000 1.179 204 P CA -0.225 62.837 63.100 -0.062 0.000 0.763 204 P CB 0.301 31.962 31.700 -0.065 0.000 0.806 205 V N 3.499 123.358 119.914 -0.093 0.000 2.459 205 V HA 0.357 4.477 4.120 0.000 0.000 0.295 205 V C 0.250 176.270 176.094 -0.122 0.000 1.029 205 V CA -0.113 62.124 62.300 -0.105 0.000 0.874 205 V CB 1.949 33.698 31.823 -0.123 0.000 0.985 205 V HN 0.515 nan 8.190 nan 0.000 0.438 206 T N 5.425 119.914 114.554 -0.108 0.000 2.807 206 T HA 0.498 4.849 4.350 0.000 0.000 0.279 206 T C -0.519 174.119 174.700 -0.103 0.000 0.993 206 T CA -0.760 61.273 62.100 -0.112 0.000 0.970 206 T CB 1.120 69.935 68.868 -0.088 0.000 0.950 206 T HN 0.364 nan 8.240 nan 0.000 0.441 207 K N 2.557 122.889 120.400 -0.112 0.000 2.345 207 K HA 0.720 5.040 4.320 0.000 0.000 0.255 207 K C -0.461 176.130 176.600 -0.015 0.000 0.934 207 K CA -0.618 55.630 56.287 -0.067 0.000 0.801 207 K CB 2.019 34.468 32.500 -0.085 0.000 1.137 207 K HN 0.831 nan 8.250 nan 0.000 0.424 208 S N 1.342 117.064 115.700 0.036 0.000 2.638 208 S HA 0.846 5.317 4.470 0.000 0.000 0.274 208 S C -0.867 173.830 174.600 0.162 0.000 1.157 208 S CA -0.904 57.321 58.200 0.041 0.000 0.826 208 S CB 1.379 64.563 63.200 -0.026 0.000 1.139 208 S HN 0.459 nan 8.310 nan 0.000 0.474 209 F N -1.162 118.870 119.950 0.136 0.000 2.668 209 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 209 F C -1.474 174.421 175.800 0.159 0.000 1.117 209 F CA -1.124 56.952 58.000 0.126 0.000 0.951 209 F CB 0.832 39.909 39.000 0.128 0.000 1.323 209 F HN 0.504 nan 8.300 nan 0.000 0.451 210 N N 1.455 120.381 118.700 0.377 0.000 2.438 210 N HA 0.266 5.006 4.740 0.000 0.000 0.282 210 N C -0.662 175.110 175.510 0.437 0.000 1.037 210 N CA -0.702 52.512 53.050 0.272 0.000 0.942 210 N CB 1.893 40.471 38.487 0.152 0.000 1.136 210 N HN 0.638 nan 8.380 nan 0.000 0.481 211 R N 1.465 122.184 120.500 0.364 0.000 2.723 211 R HA 0.102 4.443 4.340 0.000 0.000 0.358 211 R C 0.750 177.172 176.300 0.203 0.000 0.966 211 R CA 0.785 57.071 56.100 0.309 0.000 1.022 211 R CB -0.891 29.478 30.300 0.115 0.000 0.945 211 R HN 0.889 nan 8.270 nan 0.000 0.420 212 G N 0.000 108.920 108.800 0.200 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.175 45.100 0.124 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925