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 2wzp_1_L DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.142 176.094 0.080 0.000 1.182 2 V CA 0.000 62.346 62.300 0.076 0.000 1.235 2 V CB 0.000 31.916 31.823 0.155 0.000 1.184 3 Q N 3.457 123.297 119.800 0.066 0.000 2.337 3 Q HA 0.764 5.104 4.340 -0.000 0.000 0.266 3 Q C -1.182 174.854 176.000 0.061 0.000 1.023 3 Q CA -0.465 55.375 55.803 0.061 0.000 0.829 3 Q CB 2.814 31.578 28.738 0.044 0.000 1.306 3 Q HN 0.893 nan 8.270 nan 0.000 0.449 4 L N 1.556 122.813 121.223 0.056 0.000 2.322 4 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 4 L C 0.026 176.918 176.870 0.038 0.000 1.014 4 L CA -0.564 54.298 54.840 0.036 0.000 0.815 4 L CB 1.819 43.880 42.059 0.002 0.000 1.247 4 L HN 0.386 nan 8.230 nan 0.000 0.421 5 Q N 2.863 122.685 119.800 0.037 0.000 2.348 5 Q HA 0.352 4.692 4.340 -0.000 0.000 0.265 5 Q C -1.161 174.874 176.000 0.058 0.000 0.998 5 Q CA -0.537 55.295 55.803 0.047 0.000 0.831 5 Q CB 1.629 30.395 28.738 0.046 0.000 1.251 5 Q HN 0.569 nan 8.270 nan 0.000 0.456 6 E N 1.235 121.478 120.200 0.072 0.000 2.214 6 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 6 E C -1.161 175.494 176.600 0.092 0.000 0.977 6 E CA -0.370 56.090 56.400 0.101 0.000 0.827 6 E CB 2.050 31.817 29.700 0.113 0.000 1.130 6 E HN 0.397 nan 8.360 nan 0.000 0.394 7 S N 0.540 116.304 115.700 0.106 0.000 2.579 7 S HA 0.800 5.270 4.470 -0.000 0.000 0.272 7 S C -0.411 174.231 174.600 0.070 0.000 1.141 7 S CA -0.329 57.922 58.200 0.084 0.000 0.843 7 S CB 1.863 65.119 63.200 0.094 0.000 1.122 7 S HN 0.920 nan 8.310 nan 0.000 0.468 8 G N 0.106 108.929 108.800 0.039 0.000 2.846 8 G HA2 0.404 4.364 3.960 -0.000 0.000 0.660 8 G HA3 0.404 4.364 3.960 -0.000 0.000 0.660 8 G C 0.222 175.107 174.900 -0.023 0.000 1.464 8 G CA -0.216 44.886 45.100 0.002 0.000 0.891 8 G HN 2.103 nan 8.290 nan 0.000 0.552 9 G N -1.729 107.037 108.800 -0.057 0.000 2.331 9 G HA2 0.603 4.563 3.960 -0.000 0.000 0.479 9 G HA3 0.603 4.563 3.960 -0.000 0.000 0.479 9 G C 0.717 175.587 174.900 -0.050 0.000 1.262 9 G CA 0.942 45.999 45.100 -0.072 0.000 1.029 9 G HN 3.205 nan 8.290 nan 0.000 0.487 10 G N -1.690 107.088 108.800 -0.037 0.000 2.297 10 G HA2 0.422 4.382 3.960 -0.000 0.000 0.209 10 G HA3 0.422 4.382 3.960 -0.000 0.000 0.209 10 G C -0.863 174.025 174.900 -0.022 0.000 1.267 10 G CA 0.118 45.205 45.100 -0.023 0.000 1.127 10 G HN 1.759 nan 8.290 nan 0.000 0.498 11 L N 0.058 121.270 121.223 -0.018 0.000 2.322 11 L HA 0.862 5.202 4.340 -0.000 0.000 0.279 11 L C -0.179 176.676 176.870 -0.025 0.000 1.036 11 L CA -0.937 53.894 54.840 -0.015 0.000 0.807 11 L CB 1.571 43.626 42.059 -0.008 0.000 1.226 11 L HN 1.013 nan 8.230 nan 0.000 0.433 12 V N 4.030 123.929 119.914 -0.025 0.000 3.048 12 V HA 0.284 4.404 4.120 -0.000 0.000 0.303 12 V C -0.854 175.226 176.094 -0.023 0.000 1.214 12 V CA -0.626 61.655 62.300 -0.032 0.000 0.984 12 V CB 2.494 34.286 31.823 -0.051 0.000 1.054 12 V HN 0.773 nan 8.190 nan 0.000 0.430 13 Q N 2.741 122.527 119.800 -0.023 0.000 2.330 13 Q HA 0.423 4.763 4.340 -0.000 0.000 0.279 13 Q C 0.411 176.400 176.000 -0.018 0.000 1.024 13 Q CA 0.394 56.186 55.803 -0.018 0.000 0.900 13 Q CB 1.320 30.047 28.738 -0.018 0.000 1.221 13 Q HN 1.020 nan 8.270 nan 0.000 0.396 14 A N 1.685 124.499 122.820 -0.011 0.000 2.567 14 A HA 0.317 4.637 4.320 -0.000 0.000 0.240 14 A C 1.208 178.784 177.584 -0.012 0.000 1.053 14 A CA 0.883 52.916 52.037 -0.007 0.000 0.755 14 A CB -0.401 18.599 19.000 -0.001 0.000 0.978 14 A HN 1.031 nan 8.150 nan 0.000 0.507 15 G N 1.408 110.201 108.800 -0.013 0.000 2.175 15 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.244 15 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.244 15 G C 1.012 175.893 174.900 -0.032 0.000 0.982 15 G CA 0.629 45.718 45.100 -0.018 0.000 0.641 15 G HN 1.894 nan 8.290 nan 0.000 0.527 16 G N -0.498 108.278 108.800 -0.040 0.000 2.489 16 G HA2 0.612 4.572 3.960 -0.000 0.000 0.271 16 G HA3 0.612 4.572 3.960 -0.000 0.000 0.271 16 G C -0.012 174.838 174.900 -0.084 0.000 1.427 16 G CA 0.682 45.748 45.100 -0.056 0.000 1.057 16 G HN 1.139 nan 8.290 nan 0.000 0.532 17 S N -1.395 114.243 115.700 -0.104 0.000 2.540 17 S HA 0.590 5.060 4.470 -0.000 0.000 0.275 17 S C -1.477 173.023 174.600 -0.168 0.000 1.123 17 S CA -0.367 57.742 58.200 -0.152 0.000 0.907 17 S CB 1.903 65.017 63.200 -0.143 0.000 1.081 17 S HN 0.451 nan 8.310 nan 0.000 0.476 18 L N 2.260 123.339 121.223 -0.239 0.000 2.401 18 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 18 L C -0.627 176.058 176.870 -0.307 0.000 0.991 18 L CA -0.330 54.366 54.840 -0.240 0.000 0.818 18 L CB 1.775 43.693 42.059 -0.236 0.000 1.321 18 L HN 0.650 nan 8.230 nan 0.000 0.413 19 R N 4.168 124.527 120.500 -0.235 0.000 2.451 19 R HA 0.659 4.999 4.340 -0.000 0.000 0.307 19 R C -1.971 174.224 176.300 -0.175 0.000 0.965 19 R CA -0.692 55.273 56.100 -0.226 0.000 0.865 19 R CB 1.096 31.304 30.300 -0.152 0.000 1.174 19 R HN 0.555 nan 8.270 nan 0.000 0.455 20 L N 1.027 122.096 121.223 -0.257 0.000 2.322 20 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 20 L C -0.090 176.801 176.870 0.035 0.000 1.014 20 L CA -0.599 54.147 54.840 -0.155 0.000 0.815 20 L CB 1.843 43.753 42.059 -0.248 0.000 1.247 20 L HN 0.300 nan 8.230 nan 0.000 0.421 21 S N 0.738 116.561 115.700 0.205 0.000 2.687 21 S HA 0.761 5.231 4.470 -0.000 0.000 0.283 21 S C -0.726 174.049 174.600 0.291 0.000 1.170 21 S CA -0.596 57.769 58.200 0.274 0.000 1.008 21 S CB 1.669 65.022 63.200 0.254 0.000 1.026 21 S HN 0.868 nan 8.310 nan 0.000 0.541 22 c N 2.087 120.776 118.600 0.149 0.000 2.871 22 c HA 0.644 5.214 4.570 -0.000 0.000 0.378 22 c C -0.931 173.138 174.090 -0.035 0.000 1.052 22 c CA -0.290 56.071 56.329 0.054 0.000 1.250 22 c CB 0.421 42.900 42.510 -0.051 0.000 1.689 22 c HN 0.884 nan 8.230 nan 0.000 0.506 23 T N 4.534 119.087 114.554 -0.003 0.000 2.812 23 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 23 T C -0.121 174.599 174.700 0.034 0.000 0.990 23 T CA -0.178 61.931 62.100 0.015 0.000 0.960 23 T CB 1.586 70.471 68.868 0.027 0.000 0.948 23 T HN 1.094 nan 8.240 nan 0.000 0.438 24 A N 1.915 124.775 122.820 0.067 0.000 2.301 24 A HA 0.602 4.922 4.320 -0.000 0.000 0.312 24 A C 1.487 179.103 177.584 0.053 0.000 1.182 24 A CA -0.448 51.650 52.037 0.101 0.000 0.826 24 A CB 0.482 19.636 19.000 0.258 0.000 1.134 24 A HN 0.928 nan 8.150 nan 0.000 0.501 25 S N 2.114 117.836 115.700 0.036 0.000 2.368 25 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 25 S C 0.873 175.447 174.600 -0.044 0.000 1.030 25 S CA 1.239 59.441 58.200 0.003 0.000 0.999 25 S CB -0.357 62.849 63.200 0.009 0.000 0.844 25 S HN 1.017 nan 8.310 nan 0.000 0.459 26 R N -0.785 119.661 120.500 -0.090 0.000 2.766 26 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 26 R C -1.637 174.374 176.300 -0.481 0.000 1.035 26 R CA -1.228 54.743 56.100 -0.215 0.000 0.911 26 R CB 0.970 31.169 30.300 -0.167 0.000 1.243 26 R HN -0.040 nan 8.270 nan 0.000 0.460 27 R N 0.211 120.275 120.500 -0.727 0.000 2.346 27 R HA 0.221 4.561 4.340 -0.000 0.000 0.311 27 R C 0.498 176.319 176.300 -0.800 0.000 0.983 27 R CA -0.046 55.195 56.100 -1.432 0.000 0.880 27 R CB 1.768 31.277 30.300 -1.318 0.000 1.100 27 R HN 0.898 nan 8.270 nan 0.000 0.453 28 T N -1.137 113.036 114.554 -0.636 0.000 3.055 28 T HA 0.207 4.557 4.350 -0.000 0.000 0.265 28 T C 0.979 175.626 174.700 -0.088 0.000 1.111 28 T CA 0.527 62.538 62.100 -0.148 0.000 1.118 28 T CB 0.273 69.192 68.868 0.086 0.000 0.909 28 T HN 0.738 nan 8.240 nan 0.000 0.501 29 G N 1.020 109.755 108.800 -0.109 0.000 2.368 29 G HA2 0.370 4.330 3.960 -0.000 0.000 0.269 29 G HA3 0.370 4.330 3.960 -0.000 0.000 0.269 29 G C -0.700 174.222 174.900 0.037 0.000 1.291 29 G CA -0.379 44.699 45.100 -0.037 0.000 0.903 29 G HN 0.747 nan 8.290 nan 0.000 0.483 30 S N -0.922 114.811 115.700 0.055 0.000 2.600 30 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 30 S C 0.628 175.309 174.600 0.135 0.000 1.325 30 S CA 0.889 59.144 58.200 0.092 0.000 1.002 30 S CB 0.719 63.958 63.200 0.066 0.000 0.921 30 S HN 1.607 nan 8.310 nan 0.000 0.554 31 N N 0.064 118.862 118.700 0.163 0.000 2.725 31 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 31 N C -0.917 174.662 175.510 0.114 0.000 1.031 31 N CA 0.950 54.069 53.050 0.115 0.000 0.720 31 N CB -1.178 37.305 38.487 -0.007 0.000 0.930 31 N HN 0.715 nan 8.380 nan 0.000 0.543 32 W N 1.295 122.590 121.300 -0.009 0.000 2.529 32 W HA 0.368 5.028 4.660 -0.000 0.000 0.319 32 W C -0.492 176.023 176.519 -0.007 0.000 1.362 32 W CA -0.500 56.803 57.345 -0.070 0.000 1.348 32 W CB 0.220 29.588 29.460 -0.153 0.000 1.403 32 W HN 0.145 nan 8.180 nan 0.000 0.519 33 C N 7.883 126.811 119.300 -0.620 0.000 2.456 33 C HA 0.624 5.084 4.460 -0.000 0.000 0.325 33 C C 0.219 174.807 174.990 -0.671 0.000 1.217 33 C CA -0.592 58.184 59.018 -0.404 0.000 1.687 33 C CB 1.417 29.095 27.740 -0.104 0.000 2.270 33 C HN 0.641 nan 8.230 nan 0.000 0.499 34 M N 2.530 121.953 119.600 -0.294 0.000 2.213 34 M HA 0.573 5.053 4.480 -0.000 0.000 0.286 34 M C 0.043 176.214 176.300 -0.215 0.000 1.008 34 M CA 0.174 55.286 55.300 -0.314 0.000 0.937 34 M CB 2.033 34.496 32.600 -0.227 0.000 1.600 34 M HN 1.005 nan 8.290 nan 0.000 0.450 35 G N 2.550 111.133 108.800 -0.362 0.000 2.706 35 G HA2 0.682 4.642 3.960 -0.000 0.000 0.307 35 G HA3 0.682 4.642 3.960 -0.000 0.000 0.307 35 G C -2.440 172.121 174.900 -0.565 0.000 1.307 35 G CA -0.445 44.452 45.100 -0.339 0.000 0.790 35 G HN 0.650 nan 8.290 nan 0.000 0.503 36 W N -0.478 120.804 121.300 -0.031 0.000 2.844 36 W HA 0.661 5.321 4.660 -0.000 0.000 0.340 36 W C -1.625 174.885 176.519 -0.015 0.000 1.093 36 W CA -0.739 56.619 57.345 0.021 0.000 1.212 36 W CB 2.372 31.899 29.460 0.112 0.000 1.422 36 W HN 0.245 nan 8.180 nan 0.000 0.515 37 F N 1.824 121.880 119.950 0.178 0.000 2.480 37 F HA 0.495 5.022 4.527 -0.000 0.000 0.329 37 F C 0.477 176.393 175.800 0.194 0.000 1.091 37 F CA -0.872 57.227 58.000 0.166 0.000 0.972 37 F CB 1.722 40.804 39.000 0.137 0.000 1.150 37 F HN 0.021 nan 8.300 nan 0.000 0.467 38 R N 3.380 124.028 120.500 0.248 0.000 2.480 38 R HA 0.342 4.682 4.340 -0.000 0.000 0.306 38 R C -1.332 174.989 176.300 0.035 0.000 0.958 38 R CA -0.537 55.507 56.100 -0.093 0.000 0.861 38 R CB 1.524 31.676 30.300 -0.247 0.000 1.171 38 R HN 0.732 nan 8.270 nan 0.000 0.445 39 Q N 5.042 124.836 119.800 -0.010 0.000 2.466 39 Q HA 0.227 4.567 4.340 -0.000 0.000 0.242 39 Q C -0.783 175.204 176.000 -0.021 0.000 1.046 39 Q CA -0.457 55.388 55.803 0.071 0.000 0.841 39 Q CB 1.313 30.169 28.738 0.198 0.000 1.193 39 Q HN 0.579 nan 8.270 nan 0.000 0.508 40 L N 2.406 123.622 121.223 -0.013 0.000 2.342 40 L HA 0.224 4.564 4.340 -0.000 0.000 0.285 40 L C 0.360 177.232 176.870 0.003 0.000 1.095 40 L CA 0.218 55.047 54.840 -0.019 0.000 0.843 40 L CB 0.378 42.431 42.059 -0.010 0.000 1.201 40 L HN 0.881 nan 8.230 nan 0.000 0.445 41 A N 3.577 126.398 122.820 0.001 0.000 2.687 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.299 41 A C 1.302 178.897 177.584 0.018 0.000 1.497 41 A CA 0.895 52.938 52.037 0.010 0.000 0.751 41 A CB -2.044 16.962 19.000 0.010 0.000 1.048 41 A HN 1.726 nan 8.150 nan 0.000 0.464 42 G N -1.919 106.897 108.800 0.026 0.000 2.168 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 42 G C 0.232 175.154 174.900 0.037 0.000 0.977 42 G CA 1.535 46.656 45.100 0.035 0.000 0.659 42 G HN 1.672 nan 8.290 nan 0.000 0.533 43 K N 1.591 122.012 120.400 0.036 0.000 2.102 43 K HA 0.491 4.811 4.320 -0.000 0.000 0.244 43 K C 1.098 177.730 176.600 0.054 0.000 1.021 43 K CA -0.289 56.020 56.287 0.037 0.000 0.913 43 K CB 0.267 32.785 32.500 0.030 0.000 1.062 43 K HN 0.490 nan 8.250 nan 0.000 0.485 44 E N 2.281 122.512 120.200 0.052 0.000 2.465 44 E HA 0.077 4.427 4.350 -0.000 0.000 0.260 44 E C -2.121 174.542 176.600 0.105 0.000 0.980 44 E CA -1.676 54.762 56.400 0.063 0.000 0.927 44 E CB -0.242 29.488 29.700 0.049 0.000 0.934 44 E HN 0.279 nan 8.360 nan 0.000 0.459 45 P HA 0.058 nan 4.420 nan 0.000 0.268 45 P C -0.985 176.516 177.300 0.334 0.000 1.205 45 P CA 0.171 63.429 63.100 0.263 0.000 0.771 45 P CB 0.602 32.485 31.700 0.304 0.000 0.858 46 E N 0.573 120.990 120.200 0.362 0.000 2.367 46 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 46 E C -0.950 175.655 176.600 0.008 0.000 0.903 46 E CA -0.988 55.558 56.400 0.244 0.000 0.764 46 E CB 1.654 31.425 29.700 0.119 0.000 1.252 46 E HN 0.289 nan 8.360 nan 0.000 0.446 47 L N 4.369 125.407 121.223 -0.307 0.000 2.433 47 L HA 0.095 4.435 4.340 -0.000 0.000 0.284 47 L C 0.702 177.486 176.870 -0.145 0.000 1.120 47 L CA 0.359 54.787 54.840 -0.686 0.000 0.879 47 L CB 0.680 42.363 42.059 -0.626 0.000 1.232 47 L HN 0.612 nan 8.230 nan 0.000 0.454 48 V N 7.147 127.002 119.914 -0.098 0.000 2.256 48 V HA -0.037 4.083 4.120 -0.000 0.000 0.240 48 V C 0.690 176.777 176.094 -0.011 0.000 1.036 48 V CA 1.634 63.941 62.300 0.012 0.000 1.008 48 V CB 0.890 32.797 31.823 0.140 0.000 0.648 48 V HN 0.609 nan 8.190 nan 0.000 0.453 49 V N -2.095 117.862 119.914 0.072 0.000 3.040 49 V HA 0.999 5.119 4.120 -0.000 0.000 0.312 49 V C -0.657 175.456 176.094 0.033 0.000 1.115 49 V CA -0.227 62.082 62.300 0.016 0.000 0.998 49 V CB 1.305 33.217 31.823 0.148 0.000 1.042 49 V HN 1.052 nan 8.190 nan 0.000 0.433 50 A N 2.916 125.679 122.820 -0.096 0.000 2.599 50 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 50 A C -1.795 175.805 177.584 0.028 0.000 1.055 50 A CA -0.344 51.685 52.037 -0.013 0.000 0.683 50 A CB 1.732 20.741 19.000 0.015 0.000 1.278 50 A HN 2.224 nan 8.150 nan 0.000 0.412 51 L N 1.115 122.472 121.223 0.224 0.000 2.409 51 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 51 L C -0.621 176.465 176.870 0.359 0.000 0.980 51 L CA -0.243 54.753 54.840 0.260 0.000 0.826 51 L CB 1.784 43.897 42.059 0.090 0.000 1.268 51 L HN 0.751 nan 8.230 nan 0.000 0.407 52 N N 3.522 122.421 118.700 0.331 0.000 2.415 52 N HA 0.210 4.950 4.740 -0.000 0.000 0.246 52 N C 0.385 176.077 175.510 0.304 0.000 1.078 52 N CA -0.253 52.915 53.050 0.197 0.000 0.942 52 N CB 0.468 38.928 38.487 -0.045 0.000 1.140 52 N HN 0.611 nan 8.380 nan 0.000 0.501 53 F N 1.621 121.646 119.950 0.124 0.000 2.134 53 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 53 F C 1.936 177.831 175.800 0.158 0.000 1.097 53 F CA 1.104 59.209 58.000 0.175 0.000 1.264 53 F CB -0.043 39.137 39.000 0.300 0.000 1.001 53 F HN 0.590 nan 8.300 nan 0.000 0.479 54 D N -1.817 118.803 120.400 0.368 0.000 2.219 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 54 D C 1.474 177.808 176.300 0.056 0.000 0.970 54 D CA 1.360 55.482 54.000 0.203 0.000 0.851 54 D CB -0.164 40.765 40.800 0.215 0.000 0.943 54 D HN 0.352 nan 8.370 nan 0.000 0.488 55 Y N -0.033 120.312 120.300 0.075 0.000 2.445 55 Y HA 0.058 4.608 4.550 -0.000 0.000 0.247 55 Y C 0.236 176.169 175.900 0.056 0.000 1.129 55 Y CA -0.356 57.774 58.100 0.049 0.000 1.251 55 Y CB 0.700 39.173 38.460 0.021 0.000 1.176 55 Y HN -0.232 nan 8.280 nan 0.000 0.522 56 D N 0.403 120.910 120.400 0.179 0.000 2.772 56 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 56 D C -0.329 176.056 176.300 0.141 0.000 1.143 56 D CA 0.645 54.710 54.000 0.108 0.000 0.700 56 D CB -0.845 39.992 40.800 0.063 0.000 1.076 56 D HN 0.131 nan 8.370 nan 0.000 0.430 57 M N 0.751 120.470 119.600 0.198 0.000 2.294 57 M HA 0.284 4.764 4.480 -0.000 0.000 0.335 57 M C 0.232 176.709 176.300 0.295 0.000 1.079 57 M CA -0.432 55.005 55.300 0.229 0.000 0.982 57 M CB 1.730 34.472 32.600 0.236 0.000 1.651 57 M HN 0.207 nan 8.290 nan 0.000 0.437 58 T N 0.977 115.645 114.554 0.191 0.000 2.925 58 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 58 T C -1.097 173.530 174.700 -0.121 0.000 1.021 58 T CA -0.589 61.509 62.100 -0.002 0.000 1.042 58 T CB 1.870 70.656 68.868 -0.136 0.000 1.037 58 T HN 0.586 nan 8.240 nan 0.000 0.481 59 Y N 1.481 121.390 120.300 -0.653 0.000 2.391 59 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 59 Y C -2.172 173.328 175.900 -0.668 0.000 0.965 59 Y CA -1.637 56.041 58.100 -0.703 0.000 1.067 59 Y CB 1.495 39.214 38.460 -1.235 0.000 1.199 59 Y HN 0.760 nan 8.280 nan 0.000 0.450 60 Y N 4.055 123.753 120.300 -1.004 0.000 2.406 60 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 60 Y C 0.066 175.328 175.900 -1.065 0.000 0.975 60 Y CA -1.067 56.553 58.100 -0.800 0.000 1.056 60 Y CB 1.875 40.108 38.460 -0.377 0.000 1.210 60 Y HN 0.852 nan 8.280 nan 0.000 0.448 61 A N 2.168 124.614 122.820 -0.623 0.000 2.425 61 A HA 0.113 4.433 4.320 -0.000 0.000 0.249 61 A C 1.083 178.533 177.584 -0.223 0.000 1.084 61 A CA -0.231 51.595 52.037 -0.351 0.000 0.781 61 A CB 0.180 19.093 19.000 -0.145 0.000 1.019 61 A HN 0.958 nan 8.150 nan 0.000 0.490 62 D N 1.613 121.930 120.400 -0.139 0.000 2.191 62 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 62 D C 2.179 178.408 176.300 -0.119 0.000 1.003 62 D CA 2.147 56.084 54.000 -0.105 0.000 0.867 62 D CB -0.035 40.733 40.800 -0.054 0.000 0.926 62 D HN 0.751 nan 8.370 nan 0.000 0.450 63 S N 0.276 115.900 115.700 -0.127 0.000 2.419 63 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 63 S C 2.052 176.517 174.600 -0.224 0.000 1.016 63 S CA 1.273 59.388 58.200 -0.141 0.000 0.974 63 S CB -0.284 62.845 63.200 -0.118 0.000 0.786 63 S HN 0.268 nan 8.310 nan 0.000 0.492 64 V N -2.798 116.927 119.914 -0.314 0.000 3.528 64 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 64 V C 0.236 176.150 176.094 -0.300 0.000 1.404 64 V CA -0.796 61.209 62.300 -0.491 0.000 1.065 64 V CB -0.714 30.477 31.823 -1.053 0.000 0.904 64 V HN 0.152 nan 8.190 nan 0.000 0.435 65 K N 1.880 122.139 120.400 -0.235 0.000 2.511 65 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 65 K C 1.376 177.852 176.600 -0.206 0.000 1.008 65 K CA 1.094 57.234 56.287 -0.244 0.000 1.050 65 K CB 0.303 32.699 32.500 -0.174 0.000 0.889 65 K HN 0.712 nan 8.250 nan 0.000 0.484 66 G N 2.780 111.420 108.800 -0.266 0.000 2.184 66 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 66 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 66 G C 0.846 175.676 174.900 -0.117 0.000 0.975 66 G CA 0.789 45.780 45.100 -0.182 0.000 0.642 66 G HN 0.703 nan 8.290 nan 0.000 0.536 67 R N -1.214 119.246 120.500 -0.067 0.000 2.167 67 R HA 0.406 4.746 4.340 -0.000 0.000 0.195 67 R C 0.722 177.101 176.300 0.131 0.000 1.027 67 R CA -0.013 56.121 56.100 0.057 0.000 1.114 67 R CB 0.243 30.640 30.300 0.161 0.000 1.075 67 R HN 0.315 nan 8.270 nan 0.000 0.538 68 F N 1.495 121.334 119.950 -0.185 0.000 2.396 68 F HA 0.295 4.822 4.527 -0.000 0.000 0.343 68 F C 0.005 175.719 175.800 -0.143 0.000 1.104 68 F CA -0.311 57.606 58.000 -0.138 0.000 1.161 68 F CB 1.779 40.733 39.000 -0.076 0.000 1.146 68 F HN -0.163 nan 8.300 nan 0.000 0.522 69 T N 3.238 117.853 114.554 0.102 0.000 2.881 69 T HA 0.264 4.614 4.350 -0.000 0.000 0.291 69 T C -0.947 173.893 174.700 0.233 0.000 0.990 69 T CA -0.525 61.668 62.100 0.156 0.000 0.976 69 T CB 1.721 70.605 68.868 0.026 0.000 0.970 69 T HN 0.334 nan 8.240 nan 0.000 0.438 70 V N 4.565 124.707 119.914 0.380 0.000 2.407 70 V HA 0.740 4.860 4.120 -0.000 0.000 0.278 70 V C -0.154 176.066 176.094 0.210 0.000 1.037 70 V CA -0.150 62.315 62.300 0.275 0.000 0.900 70 V CB 1.039 33.007 31.823 0.241 0.000 0.983 70 V HN 1.067 nan 8.190 nan 0.000 0.459 71 S N 6.849 122.682 115.700 0.222 0.000 2.568 71 S HA 0.717 5.187 4.470 -0.000 0.000 0.293 71 S C -0.598 174.121 174.600 0.198 0.000 1.089 71 S CA -0.916 57.397 58.200 0.189 0.000 0.945 71 S CB 1.995 65.309 63.200 0.190 0.000 1.077 71 S HN 0.885 nan 8.310 nan 0.000 0.485 72 R N -0.265 120.288 120.500 0.088 0.000 2.643 72 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 72 R C -1.108 175.276 176.300 0.139 0.000 0.995 72 R CA -0.450 55.643 56.100 -0.012 0.000 1.032 72 R CB 1.056 31.212 30.300 -0.240 0.000 1.126 72 R HN 0.797 nan 8.270 nan 0.000 0.505 73 D N 0.765 121.253 120.400 0.147 0.000 2.755 73 D HA 0.227 4.867 4.640 -0.000 0.000 0.257 73 D C -0.232 176.154 176.300 0.145 0.000 1.291 73 D CA 0.139 54.268 54.000 0.216 0.000 0.836 73 D CB 0.341 41.299 40.800 0.264 0.000 1.059 73 D HN 0.668 nan 8.370 nan 0.000 0.486 74 S N -0.682 115.074 115.700 0.094 0.000 4.138 74 S HA -0.274 4.196 4.470 -0.000 0.000 0.574 74 S C 1.536 176.219 174.600 0.140 0.000 1.895 74 S CA 1.244 59.495 58.200 0.085 0.000 4.239 74 S CB -1.212 62.031 63.200 0.072 0.000 0.264 74 S HN 0.498 nan 8.310 nan 0.000 0.489 75 G N 0.731 109.602 108.800 0.118 0.000 3.210 75 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 75 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 75 G C 0.711 175.680 174.900 0.116 0.000 1.200 75 G CA 0.977 46.147 45.100 0.117 0.000 0.834 75 G HN 0.462 nan 8.290 nan 0.000 0.524 76 K N 0.660 121.146 120.400 0.143 0.000 2.361 76 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 76 K C 0.992 177.679 176.600 0.146 0.000 1.032 76 K CA -0.143 56.218 56.287 0.124 0.000 1.048 76 K CB 0.012 32.584 32.500 0.120 0.000 0.842 76 K HN 0.053 nan 8.250 nan 0.000 0.526 77 N N 0.679 119.534 118.700 0.258 0.000 2.740 77 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 77 N C -1.358 174.289 175.510 0.229 0.000 1.062 77 N CA 1.334 54.562 53.050 0.297 0.000 0.704 77 N CB -1.781 36.766 38.487 0.100 0.000 0.968 77 N HN 0.184 nan 8.380 nan 0.000 0.547 78 T N -0.459 114.216 114.554 0.202 0.000 2.824 78 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 78 T C -0.248 174.396 174.700 -0.093 0.000 0.993 78 T CA -0.510 61.581 62.100 -0.015 0.000 0.967 78 T CB 2.815 71.614 68.868 -0.115 0.000 0.960 78 T HN -0.005 nan 8.240 nan 0.000 0.441 79 V N 4.698 124.520 119.914 -0.153 0.000 2.495 79 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 79 V C -1.742 174.354 176.094 0.004 0.000 1.031 79 V CA -0.674 61.600 62.300 -0.042 0.000 0.871 79 V CB 1.010 32.873 31.823 0.067 0.000 0.988 79 V HN 0.850 nan 8.190 nan 0.000 0.432 80 Y N 5.817 126.331 120.300 0.357 0.000 2.429 80 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 80 Y C -0.273 175.707 175.900 0.133 0.000 1.004 80 Y CA -0.986 57.263 58.100 0.248 0.000 1.075 80 Y CB 1.932 40.450 38.460 0.098 0.000 1.214 80 Y HN 0.531 nan 8.280 nan 0.000 0.455 81 L N 3.460 124.636 121.223 -0.080 0.000 2.318 81 L HA 0.473 4.813 4.340 -0.000 0.000 0.277 81 L C -0.851 175.814 176.870 -0.342 0.000 1.008 81 L CA -0.839 53.781 54.840 -0.367 0.000 0.846 81 L CB 1.214 42.626 42.059 -1.079 0.000 1.220 81 L HN 0.630 nan 8.230 nan 0.000 0.423 82 Q N 5.141 124.812 119.800 -0.215 0.000 2.441 82 Q HA 0.388 4.728 4.340 -0.000 0.000 0.234 82 Q C -0.949 174.803 176.000 -0.413 0.000 1.078 82 Q CA 0.303 55.952 55.803 -0.257 0.000 0.907 82 Q CB 0.585 29.237 28.738 -0.144 0.000 1.269 82 Q HN 0.659 nan 8.270 nan 0.000 0.502 83 M N 3.568 122.769 119.600 -0.665 0.000 2.664 83 M HA 0.310 4.790 4.480 -0.000 0.000 0.332 83 M C -0.483 175.472 176.300 -0.574 0.000 1.354 83 M CA -0.441 54.187 55.300 -1.121 0.000 1.399 83 M CB 0.073 31.728 32.600 -1.575 0.000 1.224 83 M HN 0.294 nan 8.290 nan 0.000 0.479 84 N N 1.425 119.926 118.700 -0.331 0.000 2.515 84 N HA 0.178 4.918 4.740 -0.000 0.000 0.279 84 N C 0.405 175.864 175.510 -0.084 0.000 1.164 84 N CA 0.157 53.105 53.050 -0.169 0.000 0.982 84 N CB 1.145 39.562 38.487 -0.116 0.000 1.170 84 N HN 0.714 nan 8.380 nan 0.000 0.474 85 S N -1.268 114.396 115.700 -0.061 0.000 3.491 85 S HA -0.235 4.235 4.470 -0.000 0.000 0.371 85 S C -0.076 174.533 174.600 0.015 0.000 0.980 85 S CA 0.306 58.493 58.200 -0.023 0.000 1.204 85 S CB -2.494 60.697 63.200 -0.015 0.000 0.915 85 S HN 0.471 nan 8.310 nan 0.000 0.482 86 L N -0.833 120.392 121.223 0.004 0.000 2.418 86 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 86 L C 0.616 177.516 176.870 0.050 0.000 1.135 86 L CA -0.421 54.456 54.840 0.062 0.000 0.870 86 L CB -0.264 41.814 42.059 0.031 0.000 1.154 86 L HN 0.213 nan 8.230 nan 0.000 0.462 87 K N 4.145 124.586 120.400 0.069 0.000 2.276 87 K HA 0.189 4.509 4.320 -0.000 0.000 0.259 87 K C -1.407 175.221 176.600 0.047 0.000 1.001 87 K CA -1.020 55.293 56.287 0.044 0.000 0.927 87 K CB 0.309 32.830 32.500 0.035 0.000 0.969 87 K HN 0.384 nan 8.250 nan 0.000 0.490 88 P HA -0.203 nan 4.420 nan 0.000 0.221 88 P C 0.466 177.790 177.300 0.041 0.000 1.150 88 P CA 1.136 64.255 63.100 0.032 0.000 0.800 88 P CB 0.067 31.778 31.700 0.019 0.000 0.787 89 E N -0.273 119.950 120.200 0.038 0.000 2.333 89 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 89 E C 0.806 177.441 176.600 0.058 0.000 1.007 89 E CA 0.897 57.319 56.400 0.036 0.000 0.845 89 E CB -0.965 28.748 29.700 0.022 0.000 0.766 89 E HN 0.164 nan 8.360 nan 0.000 0.507 90 D N 1.275 121.734 120.400 0.100 0.000 2.378 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 90 D C -0.038 176.389 176.300 0.213 0.000 0.980 90 D CA 0.738 54.853 54.000 0.193 0.000 0.907 90 D CB -0.300 40.659 40.800 0.265 0.000 0.899 90 D HN 0.092 nan 8.370 nan 0.000 0.527 91 T N 1.428 116.051 114.554 0.116 0.000 2.734 91 T HA 0.382 4.732 4.350 -0.000 0.000 0.269 91 T C 0.215 174.934 174.700 0.032 0.000 0.964 91 T CA 0.103 62.253 62.100 0.083 0.000 1.226 91 T CB 0.073 68.970 68.868 0.048 0.000 0.910 91 T HN 0.123 nan 8.240 nan 0.000 0.534 92 A N 3.592 126.418 122.820 0.010 0.000 2.564 92 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 92 A C -1.149 176.321 177.584 -0.191 0.000 1.102 92 A CA -0.943 51.001 52.037 -0.155 0.000 0.660 92 A CB 0.988 19.772 19.000 -0.360 0.000 1.283 92 A HN 0.760 nan 8.150 nan 0.000 0.430 93 I N 0.816 121.225 120.570 -0.269 0.000 2.312 93 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 93 I C -1.459 174.342 176.117 -0.527 0.000 1.031 93 I CA -0.347 60.741 61.300 -0.353 0.000 1.293 93 I CB 0.168 37.924 38.000 -0.407 0.000 1.403 93 I HN 0.493 nan 8.210 nan 0.000 0.484 94 Y N 7.620 127.773 120.300 -0.246 0.000 2.594 94 Y HA 0.295 4.845 4.550 -0.000 0.000 0.342 94 Y C -0.702 175.182 175.900 -0.026 0.000 1.010 94 Y CA -0.228 57.830 58.100 -0.071 0.000 1.270 94 Y CB 0.060 38.501 38.460 -0.032 0.000 1.125 94 Y HN 0.430 nan 8.280 nan 0.000 0.513 95 Y N 1.449 121.843 120.300 0.158 0.000 2.359 95 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 95 Y C 0.742 176.484 175.900 -0.265 0.000 1.058 95 Y CA -0.705 57.303 58.100 -0.154 0.000 1.244 95 Y CB 0.490 38.645 38.460 -0.508 0.000 1.187 95 Y HN 0.520 nan 8.280 nan 0.000 0.510 96 c N 4.209 122.709 118.600 -0.167 0.000 2.593 96 c HA 0.772 5.342 4.570 -0.000 0.000 0.409 96 c C 0.331 174.064 174.090 -0.595 0.000 1.304 96 c CA -0.428 55.588 56.329 -0.521 0.000 2.007 96 c CB -1.662 40.594 42.510 -0.425 0.000 2.614 96 c HN 0.876 nan 8.230 nan 0.000 0.585 97 A N 4.531 127.026 122.820 -0.541 0.000 2.414 97 A HA 0.940 5.260 4.320 -0.000 0.000 0.306 97 A C -0.703 176.795 177.584 -0.143 0.000 1.054 97 A CA -0.032 51.809 52.037 -0.327 0.000 0.724 97 A CB 1.431 20.180 19.000 -0.419 0.000 1.267 97 A HN 1.983 nan 8.150 nan 0.000 0.418 98 A N 1.732 124.586 122.820 0.056 0.000 2.455 98 A HA 0.929 5.249 4.320 -0.000 0.000 0.300 98 A C -0.412 177.139 177.584 -0.054 0.000 1.040 98 A CA -0.447 51.484 52.037 -0.177 0.000 0.697 98 A CB 1.287 20.104 19.000 -0.305 0.000 1.265 98 A HN 1.730 nan 8.150 nan 0.000 0.407 99 R N -0.188 120.089 120.500 -0.372 0.000 2.733 99 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 99 R C -1.300 174.938 176.300 -0.104 0.000 1.029 99 R CA -0.389 55.603 56.100 -0.180 0.000 0.888 99 R CB 1.156 31.219 30.300 -0.395 0.000 1.251 99 R HN 0.798 nan 8.270 nan 0.000 0.464 100 S N -0.435 115.315 115.700 0.083 0.000 2.433 100 S HA 0.621 5.091 4.470 -0.000 0.000 0.310 100 S C 0.426 175.014 174.600 -0.021 0.000 1.097 100 S CA 0.477 58.755 58.200 0.130 0.000 1.103 100 S CB 0.916 64.221 63.200 0.174 0.000 0.992 100 S HN 1.231 nan 8.310 nan 0.000 0.469 101 G N 2.654 111.422 108.800 -0.054 0.000 2.200 101 G HA2 0.342 4.302 3.960 -0.000 0.000 0.145 101 G HA3 0.342 4.302 3.960 -0.000 0.000 0.145 101 G C 0.935 175.733 174.900 -0.169 0.000 1.021 101 G CA 0.135 45.176 45.100 -0.099 0.000 0.720 101 G HN 1.942 nan 8.290 nan 0.000 0.494 102 G N -0.829 107.833 108.800 -0.230 0.000 2.698 102 G HA2 0.167 4.127 3.960 -0.000 0.000 0.225 102 G HA3 0.167 4.127 3.960 -0.000 0.000 0.225 102 G C -0.036 174.688 174.900 -0.293 0.000 1.345 102 G CA -0.347 44.519 45.100 -0.391 0.000 0.871 102 G HN 1.150 nan 8.290 nan 0.000 0.540 103 F N 0.600 120.484 119.950 -0.109 0.000 2.471 103 F HA 0.562 5.089 4.527 -0.000 0.000 0.353 103 F C 1.129 176.883 175.800 -0.077 0.000 1.113 103 F CA 0.642 58.587 58.000 -0.091 0.000 1.262 103 F CB 1.539 40.424 39.000 -0.191 0.000 1.146 103 F HN 0.562 nan 8.300 nan 0.000 0.578 104 S N 0.084 115.935 115.700 0.251 0.000 2.533 104 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 104 S C 0.352 175.200 174.600 0.414 0.000 1.143 104 S CA -0.372 57.961 58.200 0.221 0.000 0.891 104 S CB 1.484 64.746 63.200 0.103 0.000 1.105 104 S HN 0.684 nan 8.310 nan 0.000 0.468 105 S N 2.691 118.556 115.700 0.274 0.000 2.446 105 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 105 S C 0.678 175.526 174.600 0.414 0.000 1.016 105 S CA 0.179 58.575 58.200 0.326 0.000 0.943 105 S CB -0.419 62.881 63.200 0.167 0.000 0.786 105 S HN 0.634 nan 8.310 nan 0.000 0.508 106 N N 2.486 121.363 118.700 0.295 0.000 2.431 106 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 106 N C 0.953 176.586 175.510 0.204 0.000 1.184 106 N CA -0.129 53.025 53.050 0.173 0.000 0.943 106 N CB 0.684 39.224 38.487 0.089 0.000 1.080 106 N HN 0.426 nan 8.380 nan 0.000 0.477 107 R N 3.249 123.699 120.500 -0.082 0.000 2.096 107 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 107 R C 0.617 176.798 176.300 -0.199 0.000 1.127 107 R CA 1.132 56.993 56.100 -0.398 0.000 0.968 107 R CB 0.169 29.961 30.300 -0.847 0.000 0.861 107 R HN 0.557 nan 8.270 nan 0.000 0.440 108 E N 0.834 120.943 120.200 -0.152 0.000 2.209 108 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 108 E C 1.897 178.479 176.600 -0.030 0.000 0.993 108 E CA 0.855 57.187 56.400 -0.113 0.000 0.819 108 E CB -0.064 29.575 29.700 -0.101 0.000 0.745 108 E HN 0.481 nan 8.360 nan 0.000 0.477 109 L N -0.183 121.053 121.223 0.021 0.000 2.554 109 L HA -0.007 4.333 4.340 -0.000 0.000 0.226 109 L C 0.238 177.042 176.870 -0.110 0.000 1.137 109 L CA 0.090 54.902 54.840 -0.047 0.000 0.863 109 L CB -0.165 41.842 42.059 -0.088 0.000 0.985 109 L HN 0.015 nan 8.230 nan 0.000 0.451 110 Y N 0.766 121.083 120.300 0.028 0.000 2.365 110 Y HA 0.020 4.570 4.550 -0.000 0.000 0.340 110 Y C 1.366 177.314 175.900 0.080 0.000 1.016 110 Y CA -0.454 57.700 58.100 0.090 0.000 1.196 110 Y CB 0.462 39.050 38.460 0.214 0.000 1.167 110 Y HN 0.015 nan 8.280 nan 0.000 0.509 111 D N 2.176 122.674 120.400 0.163 0.000 2.178 111 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 111 D C 0.929 177.339 176.300 0.183 0.000 0.974 111 D CA 0.946 55.033 54.000 0.146 0.000 0.841 111 D CB 0.227 41.116 40.800 0.149 0.000 0.953 111 D HN 0.665 nan 8.370 nan 0.000 0.478 112 G N -0.454 108.486 108.800 0.234 0.000 2.609 112 G HA2 0.391 4.351 3.960 -0.000 0.000 0.308 112 G HA3 0.391 4.351 3.960 -0.000 0.000 0.308 112 G C -1.619 173.439 174.900 0.263 0.000 1.369 112 G CA -0.572 44.656 45.100 0.213 0.000 0.958 112 G HN -0.003 nan 8.290 nan 0.000 0.499 113 W N 2.763 124.073 121.300 0.016 0.000 2.998 113 W HA 0.626 5.286 4.660 -0.000 0.000 0.335 113 W C -0.405 176.122 176.519 0.013 0.000 1.110 113 W CA -0.779 56.553 57.345 -0.023 0.000 1.230 113 W CB 2.367 31.776 29.460 -0.086 0.000 1.405 113 W HN 0.808 nan 8.180 nan 0.000 0.493 114 G N 1.985 110.661 108.800 -0.207 0.000 2.601 114 G HA2 0.293 4.253 3.960 -0.000 0.000 0.317 114 G HA3 0.293 4.253 3.960 -0.000 0.000 0.317 114 G C -0.065 174.910 174.900 0.124 0.000 1.246 114 G CA -0.209 44.884 45.100 -0.012 0.000 1.012 114 G HN 0.473 nan 8.290 nan 0.000 0.494 115 Q N -0.579 119.332 119.800 0.185 0.000 2.297 115 Q HA 0.304 4.644 4.340 -0.000 0.000 0.204 115 Q C 1.371 177.548 176.000 0.296 0.000 0.962 115 Q CA 0.988 56.955 55.803 0.272 0.000 0.879 115 Q CB -0.100 28.741 28.738 0.172 0.000 0.947 115 Q HN 1.251 nan 8.270 nan 0.000 0.462 116 G N -0.207 108.689 108.800 0.160 0.000 2.755 116 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 116 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 116 G C -0.573 174.323 174.900 -0.006 0.000 1.427 116 G CA -0.353 44.758 45.100 0.017 0.000 0.873 116 G HN 0.091 nan 8.290 nan 0.000 0.580 117 T N 1.415 115.979 114.554 0.017 0.000 2.794 117 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 117 T C 0.369 175.073 174.700 0.006 0.000 0.987 117 T CA -0.311 61.799 62.100 0.017 0.000 0.993 117 T CB 1.747 70.635 68.868 0.034 0.000 0.939 117 T HN 0.860 nan 8.240 nan 0.000 0.449 118 Q N 2.474 122.272 119.800 -0.004 0.000 2.311 118 Q HA 0.330 4.670 4.340 -0.000 0.000 0.272 118 Q C -1.151 174.871 176.000 0.037 0.000 1.012 118 Q CA 0.017 55.824 55.803 0.005 0.000 0.891 118 Q CB 0.357 29.093 28.738 -0.002 0.000 1.201 118 Q HN 0.499 nan 8.270 nan 0.000 0.391 119 V N 4.850 124.819 119.914 0.092 0.000 2.409 119 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 119 V C -0.635 175.507 176.094 0.080 0.000 1.020 119 V CA -0.617 61.737 62.300 0.090 0.000 0.848 119 V CB 1.908 33.820 31.823 0.148 0.000 0.990 119 V HN 0.919 nan 8.190 nan 0.000 0.430 120 T N 4.427 119.003 114.554 0.037 0.000 2.809 120 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 120 T C -0.506 174.206 174.700 0.020 0.000 0.992 120 T CA -0.476 61.642 62.100 0.030 0.000 0.957 120 T CB 1.598 70.476 68.868 0.017 0.000 0.942 120 T HN 0.301 nan 8.240 nan 0.000 0.439 121 V N 3.590 123.521 119.914 0.028 0.000 2.376 121 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 121 V C 0.365 176.468 176.094 0.015 0.000 1.015 121 V CA -0.987 61.324 62.300 0.018 0.000 0.834 121 V CB 1.319 33.159 31.823 0.028 0.000 1.001 121 V HN 1.049 nan 8.190 nan 0.000 0.428 122 S N 3.275 118.979 115.700 0.006 0.000 2.586 122 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 122 S C 0.050 174.652 174.600 0.003 0.000 1.281 122 S CA -0.485 57.718 58.200 0.005 0.000 1.035 122 S CB 1.792 64.993 63.200 0.001 0.000 0.962 122 S HN 0.599 nan 8.310 nan 0.000 0.512 123 S N 0.000 115.702 115.700 0.004 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.201 58.200 0.002 0.000 1.107 123 S CB 0.000 63.202 63.200 0.004 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517