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 2h1t_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRDRLYTWAG LWRSPSSSWE ALRLEDDQAE SQLRAPDERS GLPYQLDYRL DATA SEQUENCE RWDADWHLRE AVFHVESETG VRKLHLLADG RGHWQDGDGE ALPAFDGCLD DATA SEQUENCE IDIWPSPFTN TFPIRRLGLA DGQRAEIRAL YIEAPALEPR SXRQAYTRLD DATA SEQUENCE ASHYLYENLE GSAFKAVLLV DEQGLVIDYP GLFQRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 R N 1.608 122.114 120.500 0.010 0.000 2.081 3 R HA -0.025 4.316 4.340 0.002 0.000 0.235 3 R C 0.084 176.398 176.300 0.024 0.000 1.131 3 R CA 2.013 58.122 56.100 0.016 0.000 0.960 3 R CB -0.062 30.247 30.300 0.015 0.000 0.856 3 R HN 0.577 nan 8.270 nan 0.000 0.436 4 D N -1.945 118.469 120.400 0.022 0.000 2.652 4 D HA 0.254 4.895 4.640 0.002 0.000 0.285 4 D C -0.976 175.337 176.300 0.022 0.000 1.173 4 D CA -0.950 53.072 54.000 0.037 0.000 0.981 4 D CB 1.037 41.864 40.800 0.045 0.000 1.440 4 D HN -0.141 nan 8.370 nan 0.000 0.485 5 R N -0.082 120.444 120.500 0.043 0.000 2.575 5 R HA 0.552 4.893 4.340 0.002 0.000 0.293 5 R C -1.566 174.698 176.300 -0.060 0.000 0.983 5 R CA -1.034 55.044 56.100 -0.036 0.000 0.887 5 R CB 1.345 31.627 30.300 -0.030 0.000 1.184 5 R HN 0.486 nan 8.270 nan 0.000 0.445 6 L N 4.466 125.578 121.223 -0.185 0.000 2.331 6 L HA 0.400 4.741 4.340 0.002 0.000 0.278 6 L C -1.671 174.930 176.870 -0.449 0.000 1.106 6 L CA 0.201 54.936 54.840 -0.175 0.000 0.824 6 L CB 0.571 42.549 42.059 -0.135 0.000 1.142 6 L HN 0.561 nan 8.230 nan 0.000 0.443 7 Y N 2.549 122.717 120.300 -0.220 0.000 2.425 7 Y HA 0.624 5.175 4.550 0.002 0.000 0.344 7 Y C 0.021 175.577 175.900 -0.575 0.000 0.969 7 Y CA -0.754 57.056 58.100 -0.485 0.000 1.052 7 Y CB 2.337 40.390 38.460 -0.679 0.000 1.215 7 Y HN 0.520 nan 8.280 nan 0.000 0.451 8 T N 3.421 117.670 114.554 -0.508 0.000 2.848 8 T HA 0.392 4.743 4.350 0.002 0.000 0.285 8 T C -1.270 173.197 174.700 -0.388 0.000 0.995 8 T CA -0.793 61.127 62.100 -0.300 0.000 0.970 8 T CB 0.870 69.652 68.868 -0.143 0.000 0.976 8 T HN 0.434 nan 8.240 nan 0.000 0.441 9 W N 1.518 122.868 121.300 0.084 0.000 2.785 9 W HA 0.689 5.350 4.660 0.002 0.000 0.333 9 W C -0.265 176.288 176.519 0.056 0.000 1.062 9 W CA -1.250 56.139 57.345 0.074 0.000 1.233 9 W CB 1.791 31.300 29.460 0.082 0.000 1.413 9 W HN 0.696 nan 8.180 nan 0.000 0.489 10 A N 1.574 124.549 122.820 0.259 0.000 2.305 10 A HA 0.739 5.060 4.320 0.002 0.000 0.322 10 A C 0.230 177.891 177.584 0.129 0.000 1.187 10 A CA -0.419 51.702 52.037 0.140 0.000 0.825 10 A CB 0.699 19.742 19.000 0.071 0.000 1.164 10 A HN 0.659 nan 8.150 nan 0.000 0.498 11 G N 0.299 109.119 108.800 0.034 0.000 2.483 11 G HA2 0.450 4.411 3.960 0.002 0.000 0.248 11 G HA3 0.450 4.411 3.960 0.002 0.000 0.248 11 G C 0.414 175.227 174.900 -0.145 0.000 1.248 11 G CA -0.450 44.619 45.100 -0.052 0.000 0.838 11 G HN 0.695 nan 8.290 nan 0.000 0.566 12 L N 1.140 122.355 121.223 -0.013 0.000 2.515 12 L HA 0.204 4.545 4.340 0.002 0.000 0.223 12 L C 1.346 178.231 176.870 0.026 0.000 1.079 12 L CA -0.557 54.287 54.840 0.007 0.000 0.857 12 L CB -0.217 41.890 42.059 0.080 0.000 1.050 12 L HN 0.692 nan 8.230 nan 0.000 0.476 13 W N 1.821 123.133 121.300 0.021 0.000 2.123 13 W HA 0.364 5.024 4.660 0.001 0.000 0.351 13 W C -0.343 176.187 176.519 0.019 0.000 1.292 13 W CA -0.299 57.055 57.345 0.015 0.000 1.263 13 W CB 0.223 29.687 29.460 0.006 0.000 1.165 13 W HN -0.068 nan 8.180 nan 0.000 0.590 14 R N 1.452 122.043 120.500 0.151 0.000 2.725 14 R HA 0.552 4.893 4.340 0.002 0.000 0.277 14 R C -1.188 175.216 176.300 0.173 0.000 0.987 14 R CA -1.004 55.084 56.100 -0.019 0.000 0.901 14 R CB 2.097 32.383 30.300 -0.024 0.000 1.207 14 R HN 0.521 nan 8.270 nan 0.000 0.463 15 S N 1.643 117.407 115.700 0.106 0.000 2.549 15 S HA 0.583 5.054 4.470 0.002 0.000 0.280 15 S C -2.529 172.114 174.600 0.072 0.000 1.109 15 S CA -1.094 57.203 58.200 0.161 0.000 0.905 15 S CB 2.164 65.542 63.200 0.297 0.000 1.081 15 S HN 0.341 nan 8.310 nan 0.000 0.477 16 P HA 0.418 nan 4.420 nan 0.000 0.271 16 P C -0.802 176.524 177.300 0.043 0.000 1.216 16 P CA -0.199 62.927 63.100 0.043 0.000 0.771 16 P CB 0.665 32.390 31.700 0.042 0.000 0.864 17 S N 0.641 116.358 115.700 0.029 0.000 2.688 17 S HA 0.833 5.304 4.470 0.002 0.000 0.275 17 S C -0.713 173.901 174.600 0.024 0.000 1.175 17 S CA -0.547 57.670 58.200 0.028 0.000 0.818 17 S CB 1.838 65.050 63.200 0.020 0.000 1.157 17 S HN 0.399 nan 8.310 nan 0.000 0.482 18 S N -0.274 115.441 115.700 0.025 0.000 2.843 18 S HA 0.793 5.264 4.470 0.002 0.000 0.301 18 S C -1.028 173.587 174.600 0.026 0.000 1.206 18 S CA -0.116 58.096 58.200 0.019 0.000 0.875 18 S CB 0.937 64.145 63.200 0.014 0.000 1.248 18 S HN 1.532 nan 8.310 nan 0.000 0.555 19 S N 0.288 116.007 115.700 0.032 0.000 2.616 19 S HA 0.696 5.167 4.470 0.002 0.000 0.277 19 S C -1.114 173.595 174.600 0.182 0.000 1.234 19 S CA -0.549 57.688 58.200 0.062 0.000 1.028 19 S CB 0.934 64.153 63.200 0.031 0.000 0.988 19 S HN 0.754 nan 8.310 nan 0.000 0.522 20 W N 1.642 122.924 121.300 -0.029 0.000 3.042 20 W HA 0.588 5.249 4.660 0.001 0.000 0.337 20 W C -1.365 175.139 176.519 -0.024 0.000 1.086 20 W CA -0.456 56.883 57.345 -0.010 0.000 1.236 20 W CB 1.143 30.593 29.460 -0.017 0.000 1.381 20 W HN 0.905 nan 8.180 nan 0.000 0.472 21 E N 4.529 124.139 120.200 -0.983 0.000 2.256 21 E HA 0.708 5.059 4.350 0.002 0.000 0.268 21 E C -1.419 174.398 176.600 -1.305 0.000 0.877 21 E CA -0.872 54.935 56.400 -0.988 0.000 0.757 21 E CB 1.793 31.234 29.700 -0.432 0.000 1.183 21 E HN 0.557 nan 8.360 nan 0.000 0.418 22 A N 5.404 127.457 122.820 -1.278 0.000 2.291 22 A HA 0.571 4.892 4.320 0.002 0.000 0.311 22 A C -1.333 175.999 177.584 -0.420 0.000 1.224 22 A CA -0.670 50.946 52.037 -0.703 0.000 0.821 22 A CB 0.571 19.327 19.000 -0.408 0.000 1.172 22 A HN 0.654 nan 8.150 nan 0.000 0.494 23 L N 2.527 123.539 121.223 -0.352 0.000 2.362 23 L HA 0.740 5.081 4.340 0.002 0.000 0.271 23 L C -0.158 176.562 176.870 -0.250 0.000 1.002 23 L CA -0.786 53.843 54.840 -0.351 0.000 0.818 23 L CB 1.664 43.451 42.059 -0.454 0.000 1.298 23 L HN 0.799 nan 8.230 nan 0.000 0.420 24 R N 3.847 124.212 120.500 -0.226 0.000 2.445 24 R HA 0.581 4.922 4.340 0.002 0.000 0.308 24 R C -1.715 174.505 176.300 -0.133 0.000 0.961 24 R CA -0.729 55.283 56.100 -0.147 0.000 0.862 24 R CB 1.601 31.834 30.300 -0.112 0.000 1.144 24 R HN 0.592 nan 8.270 nan 0.000 0.447 25 L N 3.675 124.855 121.223 -0.071 0.000 2.333 25 L HA 0.427 4.768 4.340 0.002 0.000 0.280 25 L C -0.786 176.105 176.870 0.035 0.000 1.004 25 L CA -0.014 54.835 54.840 0.014 0.000 0.820 25 L CB 1.680 43.781 42.059 0.069 0.000 1.247 25 L HN 0.710 nan 8.230 nan 0.000 0.416 26 E N 2.436 122.651 120.200 0.025 0.000 2.405 26 E HA 0.254 4.605 4.350 0.002 0.000 0.249 26 E C -0.299 176.314 176.600 0.022 0.000 1.028 26 E CA -0.772 55.620 56.400 -0.013 0.000 0.897 26 E CB 0.795 30.435 29.700 -0.099 0.000 1.262 26 E HN 0.549 nan 8.360 nan 0.000 0.442 27 D N 0.568 120.950 120.400 -0.030 0.000 2.117 27 D HA -0.122 4.519 4.640 0.002 0.000 0.197 27 D C 0.423 176.624 176.300 -0.165 0.000 0.987 27 D CA 1.503 55.503 54.000 -0.001 0.000 0.829 27 D CB 0.016 40.801 40.800 -0.024 0.000 0.961 27 D HN 0.272 nan 8.370 nan 0.000 0.460 28 D N -0.724 119.374 120.400 -0.505 0.000 2.503 28 D HA 0.093 4.734 4.640 0.002 0.000 0.218 28 D C 0.154 175.358 176.300 -1.826 0.000 1.183 28 D CA 0.056 53.371 54.000 -1.141 0.000 0.827 28 D CB 0.786 41.191 40.800 -0.658 0.000 1.034 28 D HN 0.375 nan 8.370 nan 0.000 0.510 29 Q N -0.884 118.105 119.800 -1.353 0.000 2.522 29 Q HA 0.752 5.093 4.340 0.002 0.000 0.285 29 Q C -1.843 174.008 176.000 -0.249 0.000 0.982 29 Q CA -1.233 53.981 55.803 -0.982 0.000 0.805 29 Q CB 1.944 30.386 28.738 -0.494 0.000 1.457 29 Q HN -0.117 nan 8.270 nan 0.000 0.394 30 A N 0.792 123.666 122.820 0.089 0.000 2.498 30 A HA 0.775 5.096 4.320 0.002 0.000 0.298 30 A C -1.557 176.004 177.584 -0.038 0.000 1.075 30 A CA -0.555 51.537 52.037 0.091 0.000 0.714 30 A CB 2.366 21.439 19.000 0.121 0.000 1.299 30 A HN 0.727 nan 8.150 nan 0.000 0.407 31 E N 0.353 120.448 120.200 -0.175 0.000 2.292 31 E HA 0.608 4.959 4.350 0.002 0.000 0.272 31 E C -1.447 174.925 176.600 -0.380 0.000 0.881 31 E CA -0.278 55.972 56.400 -0.249 0.000 0.754 31 E CB 1.906 31.504 29.700 -0.169 0.000 1.201 31 E HN 0.636 nan 8.360 nan 0.000 0.425 32 S N 2.967 118.327 115.700 -0.566 0.000 2.546 32 S HA 0.376 4.847 4.470 0.002 0.000 0.274 32 S C -1.609 172.740 174.600 -0.419 0.000 1.121 32 S CA -0.597 57.229 58.200 -0.624 0.000 0.887 32 S CB 1.590 64.152 63.200 -1.063 0.000 1.094 32 S HN 0.491 nan 8.310 nan 0.000 0.474 33 Q N 2.576 122.228 119.800 -0.245 0.000 2.325 33 Q HA 0.507 4.848 4.340 0.002 0.000 0.270 33 Q C -1.376 174.606 176.000 -0.030 0.000 1.020 33 Q CA -0.461 55.320 55.803 -0.037 0.000 0.785 33 Q CB 2.321 31.123 28.738 0.107 0.000 1.259 33 Q HN 0.677 nan 8.270 nan 0.000 0.452 34 L N 3.041 124.318 121.223 0.090 0.000 2.356 34 L HA 0.600 4.941 4.340 0.002 0.000 0.277 34 L C -1.275 175.688 176.870 0.155 0.000 0.996 34 L CA -0.532 54.359 54.840 0.085 0.000 0.822 34 L CB 1.273 43.407 42.059 0.125 0.000 1.256 34 L HN 0.546 nan 8.230 nan 0.000 0.413 35 R N 4.330 124.962 120.500 0.220 0.000 2.562 35 R HA 0.929 5.270 4.340 0.002 0.000 0.298 35 R C -1.182 175.047 176.300 -0.119 0.000 0.961 35 R CA -0.646 55.479 56.100 0.042 0.000 0.881 35 R CB 2.124 32.507 30.300 0.139 0.000 1.159 35 R HN 0.741 nan 8.270 nan 0.000 0.450 36 A N 3.061 125.608 122.820 -0.455 0.000 2.597 36 A HA 0.573 4.894 4.320 0.002 0.000 0.292 36 A C -2.901 174.371 177.584 -0.520 0.000 1.057 36 A CA -1.419 50.347 52.037 -0.452 0.000 0.674 36 A CB 1.850 20.593 19.000 -0.429 0.000 1.278 36 A HN 0.471 nan 8.150 nan 0.000 0.416 37 P HA 0.225 nan 4.420 nan 0.000 0.290 37 P C -1.120 176.319 177.300 0.232 0.000 1.276 37 P CA -0.048 63.054 63.100 0.004 0.000 0.808 37 P CB 1.003 32.713 31.700 0.017 0.000 0.966 38 D N 2.474 123.069 120.400 0.326 0.000 2.382 38 D HA -0.035 4.606 4.640 0.002 0.000 0.259 38 D C 0.666 177.064 176.300 0.163 0.000 1.224 38 D CA 0.329 54.503 54.000 0.289 0.000 0.894 38 D CB 0.578 41.495 40.800 0.194 0.000 1.127 38 D HN 0.306 nan 8.370 nan 0.000 0.487 39 E N 2.766 123.065 120.200 0.165 0.000 2.482 39 E HA -0.049 4.302 4.350 0.002 0.000 0.196 39 E C 1.485 178.121 176.600 0.061 0.000 1.047 39 E CA 0.403 56.872 56.400 0.115 0.000 0.869 39 E CB 0.612 30.396 29.700 0.140 0.000 0.836 39 E HN 0.411 nan 8.360 nan 0.000 0.520 40 R N -0.245 120.285 120.500 0.050 0.000 2.121 40 R HA 0.055 4.396 4.340 0.002 0.000 0.206 40 R C 2.472 178.782 176.300 0.017 0.000 1.094 40 R CA 1.158 57.272 56.100 0.023 0.000 1.055 40 R CB -0.041 30.267 30.300 0.012 0.000 0.964 40 R HN 0.102 nan 8.270 nan 0.000 0.473 41 S N -0.434 115.279 115.700 0.023 0.000 2.470 41 S HA 0.054 4.525 4.470 0.002 0.000 0.225 41 S C 1.534 176.133 174.600 -0.001 0.000 1.006 41 S CA 0.812 59.019 58.200 0.012 0.000 0.934 41 S CB 0.420 63.631 63.200 0.017 0.000 0.778 41 S HN 0.521 nan 8.310 nan 0.000 0.517 42 G N 0.770 109.574 108.800 0.007 0.000 2.162 42 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 42 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 42 G C -0.097 174.773 174.900 -0.049 0.000 0.976 42 G CA 0.596 45.680 45.100 -0.027 0.000 0.655 42 G HN 0.574 nan 8.290 nan 0.000 0.533 43 L N 1.313 122.535 121.223 -0.003 0.000 2.334 43 L HA 0.568 4.909 4.340 0.002 0.000 0.272 43 L C -1.756 175.148 176.870 0.056 0.000 1.020 43 L CA -2.541 52.297 54.840 -0.002 0.000 0.812 43 L CB 1.837 43.904 42.059 0.014 0.000 1.264 43 L HN -0.102 nan 8.230 nan 0.000 0.439 44 P HA 0.189 nan 4.420 nan 0.000 0.274 44 P C -1.678 175.695 177.300 0.121 0.000 1.231 44 P CA -0.058 63.055 63.100 0.021 0.000 0.790 44 P CB 0.668 32.358 31.700 -0.016 0.000 0.951 45 Y N -1.437 118.891 120.300 0.047 0.000 2.634 45 Y HA 0.704 5.255 4.550 0.002 0.000 0.340 45 Y C -0.763 175.187 175.900 0.084 0.000 1.058 45 Y CA -1.426 56.709 58.100 0.058 0.000 1.081 45 Y CB 1.447 39.937 38.460 0.050 0.000 1.295 45 Y HN 0.372 nan 8.280 nan 0.000 0.487 46 Q N 2.103 122.058 119.800 0.258 0.000 2.321 46 Q HA 0.577 4.918 4.340 0.002 0.000 0.270 46 Q C -2.347 173.865 176.000 0.354 0.000 1.032 46 Q CA -1.083 54.849 55.803 0.215 0.000 0.784 46 Q CB 2.194 31.032 28.738 0.168 0.000 1.264 46 Q HN 0.864 nan 8.270 nan 0.000 0.448 47 L N 3.866 125.309 121.223 0.366 0.000 2.313 47 L HA 0.558 4.899 4.340 0.002 0.000 0.283 47 L C -1.557 175.508 176.870 0.326 0.000 1.013 47 L CA -0.020 55.057 54.840 0.394 0.000 0.816 47 L CB 1.601 43.936 42.059 0.460 0.000 1.236 47 L HN 0.609 nan 8.230 nan 0.000 0.419 48 D N 4.700 125.291 120.400 0.319 0.000 2.278 48 D HA 0.467 5.108 4.640 0.002 0.000 0.245 48 D C -1.238 175.211 176.300 0.249 0.000 1.052 48 D CA 0.380 54.490 54.000 0.183 0.000 0.834 48 D CB 1.647 42.507 40.800 0.100 0.000 1.194 48 D HN 0.488 nan 8.370 nan 0.000 0.481 49 Y N -0.803 119.515 120.300 0.030 0.000 2.597 49 Y HA 0.638 5.189 4.550 0.001 0.000 0.340 49 Y C -1.214 174.612 175.900 -0.123 0.000 1.097 49 Y CA -1.351 56.687 58.100 -0.103 0.000 1.037 49 Y CB 1.724 40.092 38.460 -0.152 0.000 1.305 49 Y HN 0.226 nan 8.280 nan 0.000 0.463 50 R N 3.304 123.818 120.500 0.024 0.000 2.574 50 R HA 0.721 5.062 4.340 0.002 0.000 0.288 50 R C -2.207 174.155 176.300 0.102 0.000 1.004 50 R CA -0.667 55.447 56.100 0.024 0.000 0.895 50 R CB 1.470 31.736 30.300 -0.056 0.000 1.191 50 R HN 0.954 nan 8.270 nan 0.000 0.444 51 L N 3.725 125.110 121.223 0.269 0.000 2.346 51 L HA 0.662 5.003 4.340 0.002 0.000 0.274 51 L C -0.242 176.787 176.870 0.265 0.000 1.007 51 L CA -1.017 54.032 54.840 0.347 0.000 0.818 51 L CB 2.074 44.518 42.059 0.642 0.000 1.284 51 L HN 0.580 nan 8.230 nan 0.000 0.424 52 R N 1.905 122.507 120.500 0.170 0.000 2.628 52 R HA 0.573 4.914 4.340 0.002 0.000 0.288 52 R C -1.915 174.439 176.300 0.089 0.000 0.980 52 R CA -0.556 55.479 56.100 -0.107 0.000 0.891 52 R CB 1.942 32.150 30.300 -0.154 0.000 1.188 52 R HN 0.664 nan 8.270 nan 0.000 0.450 53 W N 2.505 123.778 121.300 -0.046 0.000 2.992 53 W HA 0.488 5.149 4.660 0.002 0.000 0.342 53 W C -0.865 175.590 176.519 -0.107 0.000 1.176 53 W CA -0.952 56.359 57.345 -0.057 0.000 1.118 53 W CB 0.188 29.650 29.460 0.004 0.000 1.457 53 W HN 0.551 nan 8.180 nan 0.000 0.573 54 D N 0.182 120.691 120.400 0.182 0.000 2.511 54 D HA 0.403 5.044 4.640 0.002 0.000 0.276 54 D C 1.307 177.656 176.300 0.081 0.000 1.220 54 D CA -0.119 53.909 54.000 0.047 0.000 1.077 54 D CB 0.319 41.130 40.800 0.018 0.000 1.126 54 D HN 0.622 nan 8.370 nan 0.000 0.583 55 A N -0.716 122.126 122.820 0.037 0.000 2.070 55 A HA -0.130 4.191 4.320 0.002 0.000 0.220 55 A C 1.136 178.833 177.584 0.190 0.000 1.159 55 A CA 1.357 53.439 52.037 0.074 0.000 0.656 55 A CB -0.503 18.524 19.000 0.045 0.000 0.800 55 A HN 0.533 nan 8.150 nan 0.000 0.453 56 D N -3.360 117.173 120.400 0.221 0.000 2.368 56 D HA 0.156 4.797 4.640 0.002 0.000 0.218 56 D C -0.471 176.195 176.300 0.611 0.000 1.112 56 D CA -0.165 54.047 54.000 0.353 0.000 0.834 56 D CB -0.150 40.763 40.800 0.188 0.000 0.953 56 D HN 0.544 nan 8.370 nan 0.000 0.505 57 W N 1.236 122.744 121.300 0.346 0.000 3.456 57 W HA -0.223 4.438 4.660 0.002 0.000 0.314 57 W C 0.157 176.856 176.519 0.301 0.000 1.192 57 W CA 0.095 57.599 57.345 0.265 0.000 0.654 57 W CB -2.861 26.602 29.460 0.004 0.000 2.251 57 W HN 0.252 nan 8.180 nan 0.000 1.360 58 H N 0.687 119.922 119.070 0.276 0.000 2.767 58 H HA 0.290 4.847 4.556 0.002 0.000 0.316 58 H C 0.524 175.936 175.328 0.138 0.000 1.059 58 H CA -0.964 55.178 56.048 0.156 0.000 1.461 58 H CB 1.030 30.840 29.762 0.081 0.000 1.475 58 H HN -0.125 nan 8.280 nan 0.000 0.531 59 L N 3.904 125.194 121.223 0.111 0.000 2.499 59 L HA -0.073 4.268 4.340 0.002 0.000 0.273 59 L C 1.070 177.919 176.870 -0.035 0.000 1.195 59 L CA 0.269 55.127 54.840 0.030 0.000 0.882 59 L CB 0.369 42.371 42.059 -0.096 0.000 1.133 59 L HN 0.572 nan 8.230 nan 0.000 0.483 60 R N 2.619 123.119 120.500 0.000 0.000 2.225 60 R HA 0.312 4.653 4.340 0.002 0.000 0.194 60 R C -0.169 176.091 176.300 -0.067 0.000 0.949 60 R CA 0.232 56.288 56.100 -0.073 0.000 1.088 60 R CB 0.077 30.353 30.300 -0.041 0.000 1.106 60 R HN 0.722 nan 8.270 nan 0.000 0.566 61 E N -0.274 119.933 120.200 0.011 0.000 2.331 61 E HA 0.644 4.995 4.350 0.002 0.000 0.275 61 E C -1.876 174.795 176.600 0.117 0.000 0.895 61 E CA -0.613 55.831 56.400 0.074 0.000 0.753 61 E CB 2.401 32.152 29.700 0.085 0.000 1.216 61 E HN 0.125 nan 8.360 nan 0.000 0.434 62 A N 2.637 125.562 122.820 0.175 0.000 2.398 62 A HA 0.659 4.980 4.320 0.002 0.000 0.301 62 A C -1.523 176.087 177.584 0.044 0.000 1.041 62 A CA -0.555 51.519 52.037 0.062 0.000 0.711 62 A CB 1.583 20.666 19.000 0.138 0.000 1.240 62 A HN 0.289 nan 8.150 nan 0.000 0.420 63 V N 2.142 121.927 119.914 -0.216 0.000 2.588 63 V HA 0.663 4.784 4.120 0.002 0.000 0.304 63 V C -1.210 174.680 176.094 -0.339 0.000 1.042 63 V CA -0.347 61.857 62.300 -0.159 0.000 0.877 63 V CB 1.262 32.988 31.823 -0.161 0.000 0.996 63 V HN 0.742 nan 8.190 nan 0.000 0.425 64 F N 2.424 122.467 119.950 0.155 0.000 2.551 64 F HA 0.664 5.192 4.527 0.002 0.000 0.316 64 F C -0.190 175.722 175.800 0.186 0.000 1.089 64 F CA -0.609 57.498 58.000 0.177 0.000 0.915 64 F CB 1.957 41.023 39.000 0.109 0.000 1.186 64 F HN 0.644 nan 8.300 nan 0.000 0.456 65 H N 1.443 120.680 119.070 0.278 0.000 3.181 65 H HA 0.646 5.203 4.556 0.002 0.000 0.331 65 H C -2.085 173.354 175.328 0.184 0.000 0.988 65 H CA -0.695 55.459 56.048 0.175 0.000 1.449 65 H CB 1.655 31.484 29.762 0.111 0.000 1.749 65 H HN 0.581 nan 8.280 nan 0.000 0.501 66 V N 5.345 125.260 119.914 0.002 0.000 2.495 66 V HA 0.441 4.562 4.120 0.002 0.000 0.298 66 V C -0.986 175.084 176.094 -0.040 0.000 1.031 66 V CA -0.335 62.009 62.300 0.074 0.000 0.871 66 V CB 1.726 33.574 31.823 0.041 0.000 0.988 66 V HN 0.910 nan 8.190 nan 0.000 0.432 67 E N 4.957 125.217 120.200 0.100 0.000 2.187 67 E HA 0.693 5.044 4.350 0.002 0.000 0.268 67 E C -0.835 175.846 176.600 0.135 0.000 0.896 67 E CA -0.493 55.956 56.400 0.081 0.000 0.766 67 E CB 2.087 31.868 29.700 0.136 0.000 1.142 67 E HN 0.853 nan 8.360 nan 0.000 0.408 68 S N 0.654 116.405 115.700 0.086 0.000 2.705 68 S HA 0.136 4.607 4.470 0.002 0.000 0.280 68 S C 1.041 175.677 174.600 0.059 0.000 1.174 68 S CA -0.734 57.528 58.200 0.103 0.000 0.823 68 S CB 1.138 64.387 63.200 0.081 0.000 1.162 68 S HN 0.687 nan 8.310 nan 0.000 0.487 69 E N 0.662 120.896 120.200 0.056 0.000 2.114 69 E HA -0.271 4.080 4.350 0.002 0.000 0.199 69 E C 1.469 178.076 176.600 0.012 0.000 1.008 69 E CA 2.166 58.586 56.400 0.033 0.000 0.810 69 E CB -1.277 28.441 29.700 0.030 0.000 0.739 69 E HN 0.818 nan 8.360 nan 0.000 0.456 70 T N -2.600 111.957 114.554 0.005 0.000 3.085 70 T HA 0.391 4.742 4.350 0.002 0.000 0.263 70 T C 0.946 175.635 174.700 -0.017 0.000 1.127 70 T CA 0.301 62.394 62.100 -0.012 0.000 1.103 70 T CB 0.426 69.280 68.868 -0.023 0.000 0.921 70 T HN 0.600 nan 8.240 nan 0.000 0.510 71 G N 0.114 108.906 108.800 -0.013 0.000 2.315 71 G HA2 0.232 4.193 3.960 0.002 0.000 0.296 71 G HA3 0.232 4.193 3.960 0.002 0.000 0.296 71 G C -1.464 173.414 174.900 -0.036 0.000 1.289 71 G CA -0.568 44.520 45.100 -0.020 0.000 0.996 71 G HN 0.410 nan 8.290 nan 0.000 0.487 72 V N 0.836 120.716 119.914 -0.057 0.000 2.439 72 V HA 0.758 4.879 4.120 0.002 0.000 0.282 72 V C 0.586 176.605 176.094 -0.125 0.000 1.039 72 V CA -0.177 62.044 62.300 -0.131 0.000 0.913 72 V CB 1.391 33.129 31.823 -0.143 0.000 0.983 72 V HN 0.965 nan 8.190 nan 0.000 0.460 73 R N 4.232 124.640 120.500 -0.152 0.000 2.621 73 R HA 0.647 4.988 4.340 0.002 0.000 0.292 73 R C -0.941 175.310 176.300 -0.082 0.000 0.969 73 R CA -0.677 55.367 56.100 -0.093 0.000 0.887 73 R CB 1.639 31.895 30.300 -0.073 0.000 1.180 73 R HN 0.701 nan 8.270 nan 0.000 0.450 74 K N 3.107 123.501 120.400 -0.010 0.000 2.281 74 K HA 0.544 4.865 4.320 0.002 0.000 0.242 74 K C -1.516 175.159 176.600 0.126 0.000 0.971 74 K CA -1.085 55.249 56.287 0.077 0.000 0.834 74 K CB 1.945 34.501 32.500 0.094 0.000 1.181 74 K HN 0.341 nan 8.250 nan 0.000 0.435 75 L N 1.126 122.489 121.223 0.233 0.000 2.493 75 L HA 0.335 4.676 4.340 0.002 0.000 0.265 75 L C -1.698 175.427 176.870 0.425 0.000 0.954 75 L CA -0.202 54.809 54.840 0.286 0.000 0.844 75 L CB 1.834 44.018 42.059 0.209 0.000 1.302 75 L HN 0.770 nan 8.230 nan 0.000 0.405 76 H N 5.567 124.777 119.070 0.232 0.000 2.727 76 H HA 0.642 5.199 4.556 0.002 0.000 0.330 76 H C -1.648 173.815 175.328 0.226 0.000 0.986 76 H CA -0.806 55.364 56.048 0.204 0.000 1.251 76 H CB 1.230 31.075 29.762 0.137 0.000 1.493 76 H HN 0.614 nan 8.280 nan 0.000 0.515 77 L N 5.614 127.065 121.223 0.381 0.000 2.346 77 L HA 0.378 4.719 4.340 0.002 0.000 0.276 77 L C -1.063 175.921 176.870 0.191 0.000 1.006 77 L CA -1.035 53.997 54.840 0.320 0.000 0.817 77 L CB 1.975 44.350 42.059 0.527 0.000 1.272 77 L HN 0.456 nan 8.230 nan 0.000 0.421 78 L N 2.453 123.734 121.223 0.096 0.000 2.346 78 L HA 0.813 5.154 4.340 0.002 0.000 0.276 78 L C -0.050 176.726 176.870 -0.156 0.000 1.006 78 L CA -0.443 54.376 54.840 -0.035 0.000 0.817 78 L CB 1.554 43.560 42.059 -0.089 0.000 1.272 78 L HN 0.714 nan 8.230 nan 0.000 0.421 79 A N 1.419 123.991 122.820 -0.414 0.000 2.414 79 A HA 0.586 4.907 4.320 0.002 0.000 0.306 79 A C 0.239 177.578 177.584 -0.407 0.000 1.054 79 A CA -0.483 51.065 52.037 -0.816 0.000 0.724 79 A CB 1.132 19.146 19.000 -1.643 0.000 1.267 79 A HN 0.767 nan 8.150 nan 0.000 0.418 80 D N 0.844 121.067 120.400 -0.295 0.000 2.349 80 D HA 0.213 4.854 4.640 0.002 0.000 0.224 80 D C 1.161 177.416 176.300 -0.075 0.000 1.029 80 D CA 1.001 54.934 54.000 -0.112 0.000 0.879 80 D CB -0.051 40.752 40.800 0.005 0.000 0.906 80 D HN 1.607 nan 8.370 nan 0.000 0.528 81 G N 0.881 109.617 108.800 -0.107 0.000 2.179 81 G HA2 -0.366 3.595 3.960 0.002 0.000 0.260 81 G HA3 -0.366 3.595 3.960 0.002 0.000 0.260 81 G C 1.021 176.020 174.900 0.165 0.000 0.977 81 G CA 0.257 45.395 45.100 0.063 0.000 0.641 81 G HN 0.486 nan 8.290 nan 0.000 0.533 82 R N -0.564 119.963 120.500 0.044 0.000 2.596 82 R HA 0.469 4.810 4.340 0.002 0.000 0.369 82 R C 1.538 177.730 176.300 -0.180 0.000 1.042 82 R CA 0.487 56.614 56.100 0.045 0.000 1.120 82 R CB 0.754 31.132 30.300 0.131 0.000 1.353 82 R HN 1.213 nan 8.270 nan 0.000 0.564 83 G N 0.974 109.646 108.800 -0.213 0.000 2.144 83 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 83 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 83 G C -0.541 174.195 174.900 -0.274 0.000 0.988 83 G CA -0.386 44.595 45.100 -0.198 0.000 0.659 83 G HN 0.475 nan 8.290 nan 0.000 0.522 84 H N -1.415 117.676 119.070 0.035 0.000 2.505 84 H HA 0.642 5.199 4.556 0.002 0.000 0.338 84 H C -0.579 174.719 175.328 -0.050 0.000 1.057 84 H CA -0.696 55.412 56.048 0.099 0.000 1.202 84 H CB 0.892 30.681 29.762 0.045 0.000 1.466 84 H HN 0.287 nan 8.280 nan 0.000 0.499 85 W N 2.139 123.548 121.300 0.183 0.000 2.719 85 W HA 0.487 5.148 4.660 0.002 0.000 0.352 85 W C -0.480 176.104 176.519 0.108 0.000 1.085 85 W CA -0.621 56.822 57.345 0.162 0.000 1.187 85 W CB 1.563 31.188 29.460 0.275 0.000 1.417 85 W HN 0.619 nan 8.180 nan 0.000 0.557 86 Q N 0.343 120.330 119.800 0.312 0.000 2.534 86 Q HA 0.414 4.755 4.340 0.002 0.000 0.290 86 Q C -1.119 174.975 176.000 0.155 0.000 0.991 86 Q CA -1.003 54.908 55.803 0.180 0.000 0.783 86 Q CB 2.132 30.918 28.738 0.080 0.000 1.470 86 Q HN 0.441 nan 8.270 nan 0.000 0.406 87 D N 0.063 120.518 120.400 0.092 0.000 2.433 87 D HA 0.210 4.851 4.640 0.002 0.000 0.255 87 D C 1.067 177.336 176.300 -0.052 0.000 1.226 87 D CA 0.093 54.129 54.000 0.061 0.000 1.015 87 D CB 0.223 41.068 40.800 0.075 0.000 1.091 87 D HN 0.739 nan 8.370 nan 0.000 0.527 88 G N -0.978 107.767 108.800 -0.091 0.000 2.498 88 G HA2 -0.198 3.763 3.960 0.002 0.000 0.219 88 G HA3 -0.198 3.763 3.960 0.002 0.000 0.219 88 G C 0.681 175.571 174.900 -0.016 0.000 1.119 88 G CA 0.401 45.403 45.100 -0.162 0.000 0.766 88 G HN 0.492 nan 8.290 nan 0.000 0.552 89 D N -0.018 120.390 120.400 0.013 0.000 2.340 89 D HA 0.185 4.826 4.640 0.002 0.000 0.220 89 D C 1.956 178.260 176.300 0.006 0.000 1.039 89 D CA 0.747 54.759 54.000 0.020 0.000 0.866 89 D CB 0.016 40.833 40.800 0.028 0.000 0.913 89 D HN 0.344 nan 8.370 nan 0.000 0.523 90 G N 0.999 109.794 108.800 -0.008 0.000 2.143 90 G HA2 -0.254 3.707 3.960 0.002 0.000 0.249 90 G HA3 -0.254 3.707 3.960 0.002 0.000 0.249 90 G C 0.016 174.919 174.900 0.005 0.000 0.981 90 G CA -0.247 44.849 45.100 -0.006 0.000 0.665 90 G HN 0.208 nan 8.290 nan 0.000 0.528 91 E N 0.636 120.842 120.200 0.011 0.000 2.290 91 E HA 0.535 4.886 4.350 0.002 0.000 0.277 91 E C 0.858 177.470 176.600 0.020 0.000 1.035 91 E CA 0.411 56.818 56.400 0.011 0.000 0.873 91 E CB 1.208 30.913 29.700 0.007 0.000 1.029 91 E HN 0.766 nan 8.360 nan 0.000 0.419 92 A N 3.823 126.653 122.820 0.017 0.000 2.483 92 A HA 0.232 4.553 4.320 0.002 0.000 0.238 92 A C 0.128 177.711 177.584 -0.000 0.000 1.070 92 A CA -0.090 51.967 52.037 0.033 0.000 0.770 92 A CB 0.143 19.159 19.000 0.027 0.000 1.008 92 A HN 0.603 nan 8.150 nan 0.000 0.497 93 L N 4.177 125.406 121.223 0.009 0.000 2.502 93 L HA 0.275 4.616 4.340 0.002 0.000 0.247 93 L C -1.506 175.253 176.870 -0.186 0.000 1.180 93 L CA -1.369 53.365 54.840 -0.176 0.000 0.956 93 L CB 1.605 43.516 42.059 -0.246 0.000 1.282 93 L HN 0.610 nan 8.230 nan 0.000 0.470 94 P HA -0.162 nan 4.420 nan 0.000 0.222 94 P C 1.309 178.561 177.300 -0.079 0.000 1.147 94 P CA 0.822 63.899 63.100 -0.037 0.000 0.790 94 P CB 0.432 32.119 31.700 -0.022 0.000 0.780 95 A N -1.071 121.594 122.820 -0.258 0.000 2.172 95 A HA -0.063 4.258 4.320 0.002 0.000 0.216 95 A C 1.273 178.859 177.584 0.004 0.000 1.154 95 A CA 0.847 52.769 52.037 -0.192 0.000 0.701 95 A CB -1.206 17.621 19.000 -0.289 0.000 0.789 95 A HN 0.087 nan 8.150 nan 0.000 0.465 96 F N 0.227 120.139 119.950 -0.062 0.000 2.653 96 F HA 0.219 4.747 4.527 0.002 0.000 0.304 96 F C -0.117 175.663 175.800 -0.033 0.000 1.092 96 F CA -1.824 56.061 58.000 -0.193 0.000 1.279 96 F CB -0.611 38.059 39.000 -0.550 0.000 1.044 96 F HN -0.001 nan 8.300 nan 0.000 0.564 97 D N 0.690 121.219 120.400 0.215 0.000 2.583 97 D HA 0.285 4.926 4.640 0.002 0.000 0.232 97 D C 1.592 177.980 176.300 0.148 0.000 1.128 97 D CA 1.810 55.931 54.000 0.202 0.000 0.859 97 D CB 0.625 41.516 40.800 0.152 0.000 1.169 97 D HN 0.469 nan 8.370 nan 0.000 0.481 98 G N 1.606 110.474 108.800 0.113 0.000 2.241 98 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 98 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 98 G C 0.537 175.518 174.900 0.135 0.000 0.998 98 G CA 0.168 45.318 45.100 0.082 0.000 0.621 98 G HN 0.671 nan 8.290 nan 0.000 0.519 99 C N 1.563 121.002 119.300 0.232 0.000 2.576 99 C HA 0.569 5.030 4.460 0.002 0.000 0.401 99 C C 2.090 177.337 174.990 0.428 0.000 1.314 99 C CA 0.194 59.358 59.018 0.244 0.000 1.855 99 C CB -0.129 27.633 27.740 0.035 0.000 2.537 99 C HN 0.421 nan 8.230 nan 0.000 0.578 100 L N 1.660 123.012 121.223 0.215 0.000 2.515 100 L HA 0.210 4.551 4.340 0.002 0.000 0.223 100 L C 0.375 177.307 176.870 0.104 0.000 1.079 100 L CA 0.868 55.779 54.840 0.118 0.000 0.857 100 L CB -0.143 41.873 42.059 -0.071 0.000 1.050 100 L HN 0.669 nan 8.230 nan 0.000 0.476 101 D N 0.051 120.515 120.400 0.107 0.000 2.527 101 D HA 0.469 5.110 4.640 0.002 0.000 0.233 101 D C -0.553 175.768 176.300 0.036 0.000 1.063 101 D CA -0.406 53.600 54.000 0.009 0.000 0.880 101 D CB 3.169 43.963 40.800 -0.010 0.000 1.457 101 D HN -0.123 nan 8.370 nan 0.000 0.475 102 I N 0.700 121.232 120.570 -0.063 0.000 2.488 102 I HA 0.151 4.322 4.170 0.002 0.000 0.299 102 I C -0.348 175.767 176.117 -0.003 0.000 0.984 102 I CA -0.435 60.837 61.300 -0.047 0.000 1.250 102 I CB 1.546 39.536 38.000 -0.016 0.000 1.389 102 I HN 0.205 nan 8.210 nan 0.000 0.488 103 D N 6.763 127.186 120.400 0.038 0.000 2.549 103 D HA 0.439 5.080 4.640 0.002 0.000 0.251 103 D C -0.962 175.360 176.300 0.037 0.000 1.153 103 D CA -0.290 53.784 54.000 0.124 0.000 0.861 103 D CB 1.154 42.113 40.800 0.264 0.000 1.207 103 D HN 0.225 nan 8.370 nan 0.000 0.543 104 I N 3.473 124.050 120.570 0.011 0.000 2.359 104 I HA 0.335 4.506 4.170 0.002 0.000 0.294 104 I C -0.162 175.973 176.117 0.030 0.000 0.987 104 I CA -0.911 60.337 61.300 -0.087 0.000 1.225 104 I CB 1.465 39.384 38.000 -0.135 0.000 1.366 104 I HN 0.285 nan 8.210 nan 0.000 0.466 105 W N 9.471 130.671 121.300 -0.167 0.000 2.469 105 W HA 0.466 5.126 4.660 0.001 0.000 0.320 105 W C -2.694 173.842 176.519 0.029 0.000 1.086 105 W CA -2.174 55.166 57.345 -0.009 0.000 1.211 105 W CB 2.107 31.595 29.460 0.046 0.000 1.298 105 W HN 0.218 nan 8.180 nan 0.000 0.525 106 P HA 0.154 nan 4.420 nan 0.000 0.270 106 P C -1.052 175.933 177.300 -0.525 0.000 1.551 106 P CA -0.023 62.373 63.100 -1.174 0.000 1.049 106 P CB 1.182 31.980 31.700 -1.502 0.000 1.397 107 S N 4.457 119.892 115.700 -0.442 0.000 2.614 107 S HA 0.513 4.984 4.470 0.002 0.000 0.275 107 S C -2.309 171.992 174.600 -0.499 0.000 1.161 107 S CA -1.407 56.501 58.200 -0.488 0.000 0.969 107 S CB 1.706 64.861 63.200 -0.074 0.000 1.059 107 S HN 0.135 nan 8.310 nan 0.000 0.482 108 P HA 0.111 nan 4.420 nan 0.000 0.249 108 P C 1.303 178.591 177.300 -0.021 0.000 1.229 108 P CA -0.101 62.832 63.100 -0.279 0.000 0.788 108 P CB -0.098 31.438 31.700 -0.273 0.000 1.072 109 F N 2.974 122.844 119.950 -0.133 0.000 2.091 109 F HA -0.200 4.328 4.527 0.001 0.000 0.299 109 F C 1.981 177.778 175.800 -0.004 0.000 1.103 109 F CA 2.414 60.388 58.000 -0.043 0.000 1.228 109 F CB -1.330 37.709 39.000 0.066 0.000 0.984 109 F HN -0.023 nan 8.300 nan 0.000 0.477 110 T N -2.291 112.218 114.554 -0.074 0.000 3.051 110 T HA -0.131 4.220 4.350 0.002 0.000 0.269 110 T C 1.513 176.200 174.700 -0.022 0.000 1.127 110 T CA 1.334 63.411 62.100 -0.038 0.000 1.107 110 T CB -1.020 67.931 68.868 0.139 0.000 0.898 110 T HN 0.354 nan 8.240 nan 0.000 0.517 111 N N 1.060 119.739 118.700 -0.035 0.000 2.364 111 N HA -0.037 4.704 4.740 0.002 0.000 0.183 111 N C 1.705 177.076 175.510 -0.232 0.000 1.022 111 N CA 1.340 54.409 53.050 0.032 0.000 0.883 111 N CB -0.455 38.091 38.487 0.100 0.000 0.965 111 N HN 0.389 nan 8.380 nan 0.000 0.438 112 T N 0.074 114.343 114.554 -0.475 0.000 2.915 112 T HA -0.052 4.299 4.350 0.002 0.000 0.269 112 T C 1.176 175.365 174.700 -0.852 0.000 1.071 112 T CA 0.833 62.495 62.100 -0.729 0.000 1.132 112 T CB -0.269 68.072 68.868 -0.878 0.000 0.878 112 T HN 0.154 nan 8.240 nan 0.000 0.479 113 F N 1.450 121.091 119.950 -0.515 0.000 2.051 113 F HA 0.032 4.560 4.527 0.002 0.000 0.296 113 F C -0.447 175.101 175.800 -0.421 0.000 1.122 113 F CA 0.707 58.472 58.000 -0.393 0.000 1.201 113 F CB -1.886 36.955 39.000 -0.266 0.000 0.978 113 F HN 0.150 nan 8.300 nan 0.000 0.472 114 P HA -0.140 nan 4.420 nan 0.000 0.217 114 P C 1.835 178.795 177.300 -0.565 0.000 1.150 114 P CA 1.537 64.319 63.100 -0.529 0.000 0.832 114 P CB -0.095 30.983 31.700 -1.035 0.000 0.787 115 I N -1.058 119.102 120.570 -0.684 0.000 2.163 115 I HA -0.257 3.914 4.170 0.002 0.000 0.243 115 I C 2.510 178.323 176.117 -0.507 0.000 1.085 115 I CA 1.488 62.385 61.300 -0.673 0.000 1.347 115 I CB -0.326 37.163 38.000 -0.853 0.000 1.044 115 I HN -0.131 nan 8.210 nan 0.000 0.408 116 R N 0.135 120.252 120.500 -0.638 0.000 2.093 116 R HA -0.033 4.308 4.340 0.002 0.000 0.224 116 R C 2.272 178.340 176.300 -0.388 0.000 1.101 116 R CA 0.858 56.520 56.100 -0.731 0.000 0.979 116 R CB -0.637 28.675 30.300 -1.647 0.000 0.877 116 R HN 0.373 nan 8.270 nan 0.000 0.441 117 R N 0.710 121.071 120.500 -0.232 0.000 2.073 117 R HA 0.016 4.357 4.340 0.002 0.000 0.229 117 R C 2.170 178.449 176.300 -0.035 0.000 1.120 117 R CA 1.008 57.095 56.100 -0.023 0.000 0.967 117 R CB -0.110 30.172 30.300 -0.031 0.000 0.862 117 R HN 0.106 nan 8.270 nan 0.000 0.436 118 L N -0.382 120.781 121.223 -0.101 0.000 2.179 118 L HA 0.157 4.498 4.340 0.002 0.000 0.208 118 L C 1.192 178.054 176.870 -0.014 0.000 1.096 118 L CA 0.651 55.461 54.840 -0.049 0.000 0.779 118 L CB -0.210 41.810 42.059 -0.065 0.000 0.922 118 L HN 0.546 nan 8.230 nan 0.000 0.443 119 G N 1.435 110.215 108.800 -0.033 0.000 2.338 119 G HA2 -0.278 3.683 3.960 0.002 0.000 0.296 119 G HA3 -0.278 3.683 3.960 0.002 0.000 0.296 119 G C 0.119 175.039 174.900 0.033 0.000 1.040 119 G CA -0.095 45.004 45.100 -0.002 0.000 1.004 119 G HN 0.196 nan 8.290 nan 0.000 0.509 120 L N -0.373 120.892 121.223 0.071 0.000 2.467 120 L HA 0.507 4.848 4.340 0.002 0.000 0.270 120 L C 1.191 178.087 176.870 0.044 0.000 1.205 120 L CA 0.107 54.992 54.840 0.075 0.000 0.828 120 L CB 0.709 42.849 42.059 0.136 0.000 1.101 120 L HN 0.456 nan 8.230 nan 0.000 0.479 121 A N 1.217 124.047 122.820 0.016 0.000 2.269 121 A HA 0.330 4.651 4.320 0.002 0.000 0.319 121 A C -0.602 176.961 177.584 -0.036 0.000 1.110 121 A CA -0.767 51.266 52.037 -0.007 0.000 0.847 121 A CB 0.392 19.390 19.000 -0.004 0.000 1.161 121 A HN 0.693 nan 8.150 nan 0.000 0.497 122 D N 0.301 120.670 120.400 -0.052 0.000 2.586 122 D HA 0.341 4.982 4.640 0.002 0.000 0.234 122 D C 1.320 177.586 176.300 -0.057 0.000 1.132 122 D CA 2.293 56.249 54.000 -0.073 0.000 0.860 122 D CB 0.407 41.173 40.800 -0.058 0.000 1.159 122 D HN 1.170 nan 8.370 nan 0.000 0.490 123 G N 2.406 111.163 108.800 -0.071 0.000 2.217 123 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 123 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 123 G C 0.420 175.299 174.900 -0.035 0.000 0.990 123 G CA 0.196 45.264 45.100 -0.052 0.000 0.627 123 G HN 0.605 nan 8.290 nan 0.000 0.522 124 Q N 0.579 120.363 119.800 -0.027 0.000 2.286 124 Q HA 0.524 4.865 4.340 0.002 0.000 0.257 124 Q C 0.420 176.432 176.000 0.019 0.000 0.941 124 Q CA -0.619 55.184 55.803 -0.000 0.000 0.912 124 Q CB 0.502 29.247 28.738 0.011 0.000 1.192 124 Q HN 0.488 nan 8.270 nan 0.000 0.410 125 R N 2.134 122.649 120.500 0.024 0.000 2.532 125 R HA 0.726 5.067 4.340 0.002 0.000 0.295 125 R C -1.770 174.562 176.300 0.053 0.000 0.968 125 R CA -0.283 55.842 56.100 0.040 0.000 0.916 125 R CB 1.473 31.781 30.300 0.014 0.000 1.124 125 R HN 0.620 nan 8.270 nan 0.000 0.463 126 A N 3.707 126.577 122.820 0.084 0.000 2.393 126 A HA 0.413 4.734 4.320 0.002 0.000 0.306 126 A C -1.231 176.405 177.584 0.086 0.000 1.050 126 A CA -0.820 51.262 52.037 0.075 0.000 0.724 126 A CB 1.518 20.561 19.000 0.072 0.000 1.248 126 A HN 0.826 nan 8.150 nan 0.000 0.424 127 E N 1.612 121.846 120.200 0.057 0.000 2.175 127 E HA 0.571 4.922 4.350 0.002 0.000 0.278 127 E C -0.583 176.054 176.600 0.062 0.000 0.969 127 E CA -0.414 56.019 56.400 0.055 0.000 0.796 127 E CB 2.076 31.791 29.700 0.025 0.000 1.104 127 E HN 0.684 nan 8.360 nan 0.000 0.395 128 I N -1.183 119.438 120.570 0.085 0.000 3.002 128 I HA 0.570 4.741 4.170 0.002 0.000 0.310 128 I C -0.636 175.524 176.117 0.073 0.000 1.087 128 I CA -1.309 60.037 61.300 0.076 0.000 1.017 128 I CB 2.272 40.324 38.000 0.087 0.000 1.226 128 I HN 0.307 nan 8.210 nan 0.000 0.443 129 R N 3.215 123.752 120.500 0.061 0.000 2.275 129 R HA 0.732 5.073 4.340 0.002 0.000 0.326 129 R C -0.968 175.365 176.300 0.055 0.000 0.973 129 R CA -0.402 55.730 56.100 0.054 0.000 0.854 129 R CB 1.230 31.559 30.300 0.047 0.000 1.156 129 R HN 0.931 nan 8.270 nan 0.000 0.487 130 A N 4.239 127.096 122.820 0.062 0.000 2.306 130 A HA 0.343 4.664 4.320 0.002 0.000 0.314 130 A C -0.893 176.671 177.584 -0.033 0.000 1.164 130 A CA -0.722 51.350 52.037 0.057 0.000 0.822 130 A CB 0.973 20.058 19.000 0.142 0.000 1.130 130 A HN 0.664 nan 8.150 nan 0.000 0.496 131 L N 2.862 124.003 121.223 -0.136 0.000 2.312 131 L HA 0.343 4.684 4.340 0.002 0.000 0.287 131 L C -0.807 175.935 176.870 -0.213 0.000 1.091 131 L CA -0.096 54.525 54.840 -0.365 0.000 0.846 131 L CB -0.206 41.368 42.059 -0.809 0.000 1.219 131 L HN 0.596 nan 8.230 nan 0.000 0.439 132 Y N 6.166 126.308 120.300 -0.264 0.000 2.350 132 Y HA 0.613 5.164 4.550 0.002 0.000 0.340 132 Y C -0.609 175.163 175.900 -0.212 0.000 1.006 132 Y CA -0.811 57.193 58.100 -0.160 0.000 1.166 132 Y CB 0.636 39.039 38.460 -0.094 0.000 1.168 132 Y HN 0.514 nan 8.280 nan 0.000 0.502 133 I N 6.638 126.788 120.570 -0.699 0.000 2.439 133 I HA 0.247 4.418 4.170 0.002 0.000 0.283 133 I C -0.784 174.893 176.117 -0.734 0.000 1.023 133 I CA -0.681 60.221 61.300 -0.663 0.000 1.100 133 I CB 1.722 39.364 38.000 -0.597 0.000 1.238 133 I HN 0.573 nan 8.210 nan 0.000 0.445 134 E N 5.607 125.413 120.200 -0.656 0.000 2.109 134 E HA 0.612 4.963 4.350 0.002 0.000 0.278 134 E C -0.395 176.082 176.600 -0.206 0.000 0.954 134 E CA -0.578 55.610 56.400 -0.355 0.000 0.779 134 E CB 1.362 30.916 29.700 -0.243 0.000 1.093 134 E HN 0.730 nan 8.360 nan 0.000 0.401 135 A N 5.293 128.042 122.820 -0.118 0.000 2.386 135 A HA 0.287 4.608 4.320 0.002 0.000 0.248 135 A C -1.691 175.733 177.584 -0.267 0.000 1.082 135 A CA -1.048 50.859 52.037 -0.217 0.000 0.789 135 A CB 0.185 19.128 19.000 -0.095 0.000 1.025 135 A HN 0.666 nan 8.150 nan 0.000 0.490 136 P HA 0.095 nan 4.420 nan 0.000 0.251 136 P C 0.984 178.077 177.300 -0.345 0.000 1.223 136 P CA 1.065 63.745 63.100 -0.699 0.000 0.796 136 P CB 0.331 31.457 31.700 -0.957 0.000 1.068 137 A N 0.670 123.340 122.820 -0.250 0.000 2.016 137 A HA 0.042 4.363 4.320 0.002 0.000 0.217 137 A C 1.284 178.754 177.584 -0.189 0.000 1.162 137 A CA 0.402 52.331 52.037 -0.179 0.000 0.662 137 A CB -1.116 17.805 19.000 -0.132 0.000 0.812 137 A HN 0.147 nan 8.150 nan 0.000 0.450 138 L N -0.819 120.252 121.223 -0.253 0.000 3.597 138 L HA -0.204 4.137 4.340 0.002 0.000 0.440 138 L C -0.741 175.977 176.870 -0.254 0.000 1.277 138 L CA 0.210 54.849 54.840 -0.336 0.000 0.852 138 L CB -1.909 39.938 42.059 -0.354 0.000 1.708 138 L HN 0.502 nan 8.230 nan 0.000 0.885 139 E N 0.998 121.076 120.200 -0.204 0.000 2.028 139 E HA 0.346 4.697 4.350 0.002 0.000 0.266 139 E C -2.030 174.481 176.600 -0.147 0.000 0.962 139 E CA -1.755 54.572 56.400 -0.123 0.000 0.784 139 E CB 0.891 30.546 29.700 -0.074 0.000 1.114 139 E HN 0.136 nan 8.360 nan 0.000 0.414 140 P HA 0.084 nan 4.420 nan 0.000 0.272 140 P C -0.841 176.330 177.300 -0.215 0.000 1.223 140 P CA -0.212 62.684 63.100 -0.341 0.000 0.784 140 P CB 0.619 31.925 31.700 -0.657 0.000 0.923 141 R N -0.344 120.019 120.500 -0.228 0.000 2.680 141 R HA 0.618 4.959 4.340 0.002 0.000 0.269 141 R C -0.438 175.793 176.300 -0.114 0.000 1.026 141 R CA -0.862 55.191 56.100 -0.079 0.000 0.889 141 R CB 0.886 31.211 30.300 0.041 0.000 1.241 141 R HN 0.464 nan 8.270 nan 0.000 0.463 145 Q N 1.027 120.851 119.800 0.040 0.000 2.456 145 Q HA 0.846 5.187 4.340 0.002 0.000 0.283 145 Q C -1.371 174.620 176.000 -0.015 0.000 1.084 145 Q CA -1.154 54.651 55.803 0.003 0.000 0.801 145 Q CB 3.010 31.871 28.738 0.205 0.000 1.434 145 Q HN 0.622 nan 8.270 nan 0.000 0.419 146 A N 1.080 123.792 122.820 -0.180 0.000 2.386 146 A HA 0.776 5.097 4.320 0.002 0.000 0.311 146 A C -1.944 175.569 177.584 -0.119 0.000 1.068 146 A CA -0.401 51.597 52.037 -0.066 0.000 0.743 146 A CB 0.977 19.918 19.000 -0.098 0.000 1.258 146 A HN 0.599 nan 8.150 nan 0.000 0.429 147 Y N 0.377 120.673 120.300 -0.007 0.000 2.376 147 Y HA 0.590 5.141 4.550 0.002 0.000 0.340 147 Y C 0.295 176.244 175.900 0.082 0.000 0.965 147 Y CA -0.229 57.919 58.100 0.080 0.000 1.078 147 Y CB 2.735 41.278 38.460 0.137 0.000 1.193 147 Y HN 0.586 nan 8.280 nan 0.000 0.452 148 T N 3.922 118.594 114.554 0.196 0.000 2.812 148 T HA 0.357 4.708 4.350 0.002 0.000 0.282 148 T C -0.507 174.197 174.700 0.007 0.000 0.990 148 T CA -0.931 61.224 62.100 0.092 0.000 0.960 148 T CB 1.015 69.884 68.868 0.002 0.000 0.948 148 T HN 0.500 nan 8.240 nan 0.000 0.438 149 R N 3.690 124.115 120.500 -0.125 0.000 2.316 149 R HA 0.323 4.664 4.340 0.002 0.000 0.314 149 R C 0.405 176.518 176.300 -0.313 0.000 1.069 149 R CA -0.230 55.558 56.100 -0.520 0.000 0.959 149 R CB 0.100 30.124 30.300 -0.460 0.000 0.987 149 R HN 0.679 nan 8.270 nan 0.000 0.446 150 L N 2.636 123.667 121.223 -0.321 0.000 2.200 150 L HA 0.182 4.523 4.340 0.002 0.000 0.200 150 L C 0.271 177.056 176.870 -0.143 0.000 1.072 150 L CA 0.448 55.186 54.840 -0.170 0.000 0.787 150 L CB -0.131 41.854 42.059 -0.123 0.000 0.957 150 L HN 0.740 nan 8.230 nan 0.000 0.459 151 D N -2.661 117.654 120.400 -0.142 0.000 2.825 151 D HA 0.264 4.905 4.640 0.002 0.000 0.327 151 D C 0.525 176.769 176.300 -0.093 0.000 1.277 151 D CA -0.009 53.945 54.000 -0.077 0.000 0.950 151 D CB 0.891 41.691 40.800 -0.000 0.000 1.438 151 D HN -0.125 nan 8.370 nan 0.000 0.526 152 A N -0.233 122.572 122.820 -0.025 0.000 1.978 152 A HA -0.050 4.271 4.320 0.002 0.000 0.220 152 A C 1.776 179.380 177.584 0.034 0.000 1.170 152 A CA 2.681 54.718 52.037 -0.001 0.000 0.636 152 A CB -0.901 18.107 19.000 0.013 0.000 0.810 152 A HN 0.790 nan 8.150 nan 0.000 0.448 153 S N -2.008 113.705 115.700 0.021 0.000 2.539 153 S HA 0.279 4.750 4.470 0.002 0.000 0.221 153 S C 0.012 174.479 174.600 -0.222 0.000 0.987 153 S CA -0.458 57.700 58.200 -0.071 0.000 0.929 153 S CB -0.214 62.906 63.200 -0.135 0.000 0.832 153 S HN 0.559 nan 8.310 nan 0.000 0.492 154 H N -0.157 118.908 119.070 -0.009 0.000 2.667 154 H HA 0.601 5.158 4.556 0.002 0.000 0.353 154 H C -1.770 173.463 175.328 -0.158 0.000 1.072 154 H CA -0.467 55.575 56.048 -0.011 0.000 1.214 154 H CB 1.010 30.741 29.762 -0.052 0.000 1.600 154 H HN 0.201 nan 8.280 nan 0.000 0.527 155 Y N 1.617 121.969 120.300 0.087 0.000 2.391 155 Y HA 0.274 4.825 4.550 0.001 0.000 0.341 155 Y C -0.732 175.179 175.900 0.017 0.000 0.965 155 Y CA -1.031 57.110 58.100 0.068 0.000 1.067 155 Y CB 1.632 40.162 38.460 0.116 0.000 1.199 155 Y HN 0.466 nan 8.280 nan 0.000 0.450 156 L N 5.336 126.612 121.223 0.089 0.000 2.278 156 L HA 0.314 4.655 4.340 0.002 0.000 0.287 156 L C -1.187 175.644 176.870 -0.065 0.000 1.072 156 L CA -0.391 54.447 54.840 -0.004 0.000 0.819 156 L CB -0.189 41.838 42.059 -0.054 0.000 1.176 156 L HN 0.594 nan 8.230 nan 0.000 0.435 157 Y N 4.876 125.041 120.300 -0.226 0.000 2.342 157 Y HA 0.592 5.143 4.550 0.001 0.000 0.334 157 Y C -0.658 175.106 175.900 -0.227 0.000 1.067 157 Y CA -0.396 57.476 58.100 -0.379 0.000 1.128 157 Y CB 1.047 39.281 38.460 -0.376 0.000 1.200 157 Y HN 0.717 nan 8.280 nan 0.000 0.464 158 E N 4.484 123.917 120.200 -1.278 0.000 2.292 158 E HA 0.157 4.508 4.350 0.002 0.000 0.272 158 E C -1.372 174.706 176.600 -0.870 0.000 0.881 158 E CA -1.156 54.755 56.400 -0.816 0.000 0.754 158 E CB 1.563 31.021 29.700 -0.404 0.000 1.201 158 E HN 0.624 nan 8.360 nan 0.000 0.425 159 N N 3.273 121.781 118.700 -0.319 0.000 2.513 159 N HA 0.049 4.790 4.740 0.002 0.000 0.268 159 N C 0.078 175.526 175.510 -0.103 0.000 1.180 159 N CA 0.207 53.208 53.050 -0.082 0.000 0.948 159 N CB 0.735 39.282 38.487 0.100 0.000 1.083 159 N HN 0.561 nan 8.380 nan 0.000 0.455 160 L N 2.334 123.508 121.223 -0.081 0.000 2.728 160 L HA 0.197 4.538 4.340 0.002 0.000 0.238 160 L C 1.164 178.010 176.870 -0.040 0.000 1.143 160 L CA 0.021 54.824 54.840 -0.061 0.000 0.937 160 L CB 0.191 42.217 42.059 -0.055 0.000 1.225 160 L HN 0.507 nan 8.230 nan 0.000 0.507 161 E N 0.405 120.582 120.200 -0.039 0.000 2.472 161 E HA 0.161 4.512 4.350 0.002 0.000 0.196 161 E C 1.488 178.069 176.600 -0.033 0.000 1.033 161 E CA 0.820 57.198 56.400 -0.037 0.000 0.886 161 E CB 1.197 30.867 29.700 -0.050 0.000 0.944 161 E HN 0.479 nan 8.360 nan 0.000 0.492 162 G N 1.106 109.889 108.800 -0.028 0.000 3.110 162 G HA2 -0.264 3.697 3.960 0.002 0.000 0.205 162 G HA3 -0.264 3.697 3.960 0.002 0.000 0.205 162 G C 1.269 176.161 174.900 -0.013 0.000 1.019 162 G CA 0.377 45.464 45.100 -0.022 0.000 0.826 162 G HN 0.249 nan 8.290 nan 0.000 0.481 163 S N 1.032 116.727 115.700 -0.008 0.000 2.440 163 S HA 0.269 4.740 4.470 0.002 0.000 0.238 163 S C 2.209 176.839 174.600 0.049 0.000 1.010 163 S CA 2.026 60.237 58.200 0.018 0.000 0.972 163 S CB -0.292 62.924 63.200 0.028 0.000 0.774 163 S HN 2.384 nan 8.310 nan 0.000 0.501 164 A N -0.520 122.319 122.820 0.033 0.000 2.945 164 A HA -0.228 4.093 4.320 0.002 0.000 0.263 164 A C 0.270 177.884 177.584 0.049 0.000 1.293 164 A CA 0.972 53.019 52.037 0.017 0.000 0.944 164 A CB -2.914 16.086 19.000 -0.000 0.000 1.093 164 A HN 0.985 nan 8.150 nan 0.000 0.786 165 F N 0.938 120.880 119.950 -0.014 0.000 2.578 165 F HA 0.462 4.990 4.527 0.001 0.000 0.376 165 F C 0.674 176.502 175.800 0.047 0.000 1.085 165 F CA 1.083 59.103 58.000 0.034 0.000 1.260 165 F CB 0.395 39.437 39.000 0.070 0.000 1.095 165 F HN 0.301 nan 8.300 nan 0.000 0.573 166 K N 5.024 124.926 120.400 -0.830 0.000 2.502 166 K HA 0.840 5.161 4.320 0.002 0.000 0.257 166 K C -1.545 174.619 176.600 -0.727 0.000 0.938 166 K CA -1.199 54.745 56.287 -0.572 0.000 0.819 166 K CB 2.133 34.448 32.500 -0.308 0.000 1.333 166 K HN 0.649 nan 8.250 nan 0.000 0.434 167 A N 1.076 123.704 122.820 -0.321 0.000 2.572 167 A HA 0.574 4.895 4.320 0.002 0.000 0.295 167 A C -1.702 175.823 177.584 -0.098 0.000 1.072 167 A CA -0.692 51.241 52.037 -0.173 0.000 0.691 167 A CB 1.994 21.008 19.000 0.023 0.000 1.291 167 A HN 0.392 nan 8.150 nan 0.000 0.404 168 V N 3.249 123.121 119.914 -0.069 0.000 2.370 168 V HA 0.561 4.682 4.120 0.002 0.000 0.283 168 V C -0.760 175.315 176.094 -0.032 0.000 1.023 168 V CA -0.523 61.765 62.300 -0.020 0.000 0.857 168 V CB 0.769 32.603 31.823 0.018 0.000 0.985 168 V HN 0.685 nan 8.190 nan 0.000 0.443 169 L N 7.025 128.224 121.223 -0.040 0.000 2.289 169 L HA 0.512 4.853 4.340 0.002 0.000 0.285 169 L C -0.444 176.424 176.870 -0.003 0.000 1.049 169 L CA -0.708 54.077 54.840 -0.091 0.000 0.804 169 L CB 1.525 43.492 42.059 -0.154 0.000 1.195 169 L HN 0.502 nan 8.230 nan 0.000 0.428 170 L N 5.490 126.684 121.223 -0.048 0.000 2.264 170 L HA 0.573 4.914 4.340 0.002 0.000 0.289 170 L C -0.194 176.618 176.870 -0.096 0.000 1.044 170 L CA -0.168 54.568 54.840 -0.173 0.000 0.807 170 L CB 1.474 43.450 42.059 -0.139 0.000 1.192 170 L HN 0.437 nan 8.230 nan 0.000 0.425 171 V N 1.532 121.383 119.914 -0.104 0.000 2.960 171 V HA 0.784 4.905 4.120 0.002 0.000 0.315 171 V C -0.605 175.451 176.094 -0.063 0.000 1.087 171 V CA -0.744 61.520 62.300 -0.061 0.000 0.982 171 V CB 1.800 33.592 31.823 -0.051 0.000 1.039 171 V HN 0.827 nan 8.190 nan 0.000 0.437 172 D N 0.948 121.317 120.400 -0.052 0.000 2.506 172 D HA 0.286 4.927 4.640 0.002 0.000 0.272 172 D C 0.624 176.900 176.300 -0.040 0.000 1.214 172 D CA -0.349 53.627 54.000 -0.039 0.000 1.067 172 D CB 0.686 41.471 40.800 -0.025 0.000 1.117 172 D HN 0.612 nan 8.370 nan 0.000 0.578 173 E N -1.369 118.815 120.200 -0.027 0.000 2.338 173 E HA -0.125 4.226 4.350 0.002 0.000 0.197 173 E C 1.238 177.811 176.600 -0.046 0.000 1.007 173 E CA 1.004 57.389 56.400 -0.025 0.000 0.849 173 E CB -0.135 29.559 29.700 -0.009 0.000 0.774 173 E HN 0.350 nan 8.360 nan 0.000 0.506 174 Q N -1.030 118.736 119.800 -0.058 0.000 2.360 174 Q HA 0.247 4.588 4.340 0.002 0.000 0.202 174 Q C 0.985 176.860 176.000 -0.210 0.000 0.915 174 Q CA 0.594 56.341 55.803 -0.093 0.000 0.943 174 Q CB 1.008 29.732 28.738 -0.024 0.000 1.064 174 Q HN 0.296 nan 8.270 nan 0.000 0.511 175 G N -0.380 108.306 108.800 -0.189 0.000 2.141 175 G HA2 -0.206 3.755 3.960 0.002 0.000 0.242 175 G HA3 -0.206 3.755 3.960 0.002 0.000 0.242 175 G C -0.304 174.443 174.900 -0.255 0.000 0.982 175 G CA -0.380 44.552 45.100 -0.280 0.000 0.662 175 G HN 0.182 nan 8.290 nan 0.000 0.527 176 L N 1.300 122.436 121.223 -0.145 0.000 2.331 176 L HA 0.383 4.724 4.340 0.002 0.000 0.278 176 L C 1.319 178.159 176.870 -0.049 0.000 1.106 176 L CA -0.380 54.417 54.840 -0.072 0.000 0.824 176 L CB 1.175 43.234 42.059 -0.000 0.000 1.142 176 L HN -0.033 nan 8.230 nan 0.000 0.443 177 V N 5.700 125.599 119.914 -0.024 0.000 2.540 177 V HA -0.049 4.072 4.120 0.002 0.000 0.297 177 V C 1.516 177.628 176.094 0.030 0.000 1.024 177 V CA 0.368 62.674 62.300 0.010 0.000 1.105 177 V CB 0.806 32.668 31.823 0.066 0.000 0.938 177 V HN 0.627 nan 8.190 nan 0.000 0.482 178 I N 2.318 122.902 120.570 0.023 0.000 2.368 178 I HA 0.111 4.282 4.170 0.002 0.000 0.238 178 I C 0.275 176.442 176.117 0.083 0.000 1.076 178 I CA 0.909 62.231 61.300 0.037 0.000 1.397 178 I CB 0.158 38.164 38.000 0.009 0.000 1.141 178 I HN 0.549 nan 8.210 nan 0.000 0.430 179 D N -0.121 120.333 120.400 0.089 0.000 2.502 179 D HA 0.230 4.871 4.640 0.002 0.000 0.249 179 D C -1.408 175.009 176.300 0.196 0.000 1.092 179 D CA -0.330 53.758 54.000 0.147 0.000 0.839 179 D CB 2.073 42.941 40.800 0.113 0.000 1.264 179 D HN -0.049 nan 8.370 nan 0.000 0.511 180 Y N 3.221 123.629 120.300 0.180 0.000 2.721 180 Y HA 0.307 4.858 4.550 0.001 0.000 0.328 180 Y C -2.438 173.577 175.900 0.191 0.000 1.003 180 Y CA -2.716 55.521 58.100 0.228 0.000 1.275 180 Y CB 0.828 39.521 38.460 0.388 0.000 1.097 180 Y HN 0.074 nan 8.280 nan 0.000 0.514 181 P HA 0.154 nan 4.420 nan 0.000 0.263 181 P C 0.786 178.237 177.300 0.252 0.000 1.195 181 P CA 1.653 64.900 63.100 0.246 0.000 0.762 181 P CB 0.691 32.488 31.700 0.161 0.000 0.799 182 G N 2.372 111.268 108.800 0.159 0.000 2.212 182 G HA2 -0.296 3.665 3.960 0.002 0.000 0.266 182 G HA3 -0.296 3.665 3.960 0.002 0.000 0.266 182 G C 0.582 175.498 174.900 0.027 0.000 0.978 182 G CA 0.366 45.526 45.100 0.101 0.000 0.632 182 G HN 0.499 nan 8.290 nan 0.000 0.537 183 L N -2.346 118.873 121.223 -0.006 0.000 2.586 183 L HA 0.544 4.885 4.340 0.002 0.000 0.204 183 L C 0.437 176.853 176.870 -0.757 0.000 1.053 183 L CA 0.371 54.971 54.840 -0.401 0.000 0.856 183 L CB 0.366 42.105 42.059 -0.533 0.000 1.192 183 L HN 0.116 nan 8.230 nan 0.000 0.484 184 F N -0.728 119.266 119.950 0.074 0.000 2.601 184 F HA 0.495 5.023 4.527 0.002 0.000 0.309 184 F C -0.295 175.565 175.800 0.101 0.000 1.089 184 F CA -0.640 57.393 58.000 0.055 0.000 0.940 184 F CB 1.795 40.813 39.000 0.029 0.000 1.273 184 F HN -0.233 nan 8.300 nan 0.000 0.450 185 Q N 2.277 122.234 119.800 0.261 0.000 2.321 185 Q HA 0.456 4.797 4.340 0.002 0.000 0.270 185 Q C -0.787 175.292 176.000 0.132 0.000 1.032 185 Q CA -1.056 54.851 55.803 0.174 0.000 0.784 185 Q CB 2.020 30.831 28.738 0.123 0.000 1.264 185 Q HN 0.710 nan 8.270 nan 0.000 0.448 186 R N 3.173 123.733 120.500 0.101 0.000 2.522 186 R HA 0.198 4.539 4.340 0.002 0.000 0.284 186 R C -0.359 175.972 176.300 0.052 0.000 1.032 186 R CA 0.404 56.537 56.100 0.055 0.000 1.049 186 R CB 0.348 30.671 30.300 0.038 0.000 0.956 186 R HN 0.573 nan 8.270 nan 0.000 0.422 187 L N 0.000 121.246 121.223 0.039 0.000 2.949 187 L HA 0.000 4.341 4.340 0.002 0.000 0.249 187 L CA 0.000 54.871 54.840 0.051 0.000 0.813 187 L CB 0.000 42.104 42.059 0.076 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502