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_K 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 0.000 176.157 176.094 0.105 0.000 1.182 2 V CA 0.000 62.363 62.300 0.106 0.000 1.235 2 V CB 0.000 31.860 31.823 0.063 0.000 1.184 3 Q N 2.078 121.922 119.800 0.074 0.000 2.313 3 Q HA 0.513 4.853 4.340 -0.000 0.000 0.266 3 Q C -0.977 175.059 176.000 0.060 0.000 0.989 3 Q CA 0.421 56.262 55.803 0.064 0.000 0.890 3 Q CB 0.596 29.362 28.738 0.046 0.000 1.200 3 Q HN 0.521 nan 8.270 nan 0.000 0.396 4 L N 2.135 123.387 121.223 0.047 0.000 2.365 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 4 L C -0.048 176.832 176.870 0.017 0.000 1.000 4 L CA -0.588 54.265 54.840 0.021 0.000 0.819 4 L CB 1.770 43.818 42.059 -0.018 0.000 1.284 4 L HN 0.432 nan 8.230 nan 0.000 0.418 5 Q N 2.331 122.141 119.800 0.016 0.000 2.456 5 Q HA 0.309 4.649 4.340 -0.000 0.000 0.252 5 Q C -1.047 174.973 176.000 0.034 0.000 1.042 5 Q CA -0.369 55.449 55.803 0.025 0.000 0.766 5 Q CB 1.960 30.716 28.738 0.030 0.000 1.196 5 Q HN 0.495 nan 8.270 nan 0.000 0.504 6 E N 0.807 121.030 120.200 0.037 0.000 2.374 6 E HA 0.451 4.801 4.350 -0.000 0.000 0.260 6 E C -0.433 176.205 176.600 0.064 0.000 1.101 6 E CA -0.091 56.350 56.400 0.068 0.000 0.907 6 E CB 1.358 31.094 29.700 0.060 0.000 1.014 6 E HN 0.339 nan 8.360 nan 0.000 0.427 7 S N 0.045 115.793 115.700 0.081 0.000 2.656 7 S HA 0.726 5.196 4.470 -0.000 0.000 0.273 7 S C -0.156 174.465 174.600 0.035 0.000 1.168 7 S CA 0.101 58.336 58.200 0.059 0.000 0.817 7 S CB 1.120 64.368 63.200 0.079 0.000 1.146 7 S HN 0.936 nan 8.310 nan 0.000 0.475 8 G N 0.798 109.603 108.800 0.009 0.000 2.553 8 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 8 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 8 G C 1.125 175.992 174.900 -0.054 0.000 1.277 8 G CA 0.579 45.658 45.100 -0.035 0.000 0.910 8 G HN 2.648 nan 8.290 nan 0.000 0.576 9 G N -1.872 106.869 108.800 -0.097 0.000 2.527 9 G HA2 0.460 4.420 3.960 -0.000 0.000 0.227 9 G HA3 0.460 4.420 3.960 -0.000 0.000 0.227 9 G C 1.053 175.911 174.900 -0.070 0.000 1.291 9 G CA 1.348 46.393 45.100 -0.091 0.000 0.904 9 G HN 3.356 nan 8.290 nan 0.000 0.577 10 G N -1.977 106.796 108.800 -0.045 0.000 2.660 10 G HA2 0.267 4.227 3.960 -0.000 0.000 0.247 10 G HA3 0.267 4.227 3.960 -0.000 0.000 0.247 10 G C -0.184 174.696 174.900 -0.032 0.000 1.328 10 G CA 0.198 45.278 45.100 -0.033 0.000 0.884 10 G HN 1.693 nan 8.290 nan 0.000 0.531 11 L N -0.647 120.561 121.223 -0.026 0.000 2.379 11 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 11 L C 0.245 177.096 176.870 -0.032 0.000 1.084 11 L CA -0.756 54.071 54.840 -0.021 0.000 0.802 11 L CB 1.627 43.679 42.059 -0.012 0.000 1.175 11 L HN 0.814 nan 8.230 nan 0.000 0.448 12 V N 2.477 122.373 119.914 -0.029 0.000 3.023 12 V HA 0.185 4.305 4.120 -0.000 0.000 0.294 12 V C -0.721 175.359 176.094 -0.022 0.000 1.324 12 V CA -0.673 61.606 62.300 -0.034 0.000 0.979 12 V CB 2.359 34.149 31.823 -0.055 0.000 1.093 12 V HN 0.747 nan 8.190 nan 0.000 0.434 13 Q N 1.553 121.341 119.800 -0.020 0.000 2.396 13 Q HA 0.632 4.972 4.340 -0.000 0.000 0.221 13 Q C 0.335 176.329 176.000 -0.011 0.000 1.025 13 Q CA 0.073 55.868 55.803 -0.013 0.000 0.946 13 Q CB 1.302 30.032 28.738 -0.012 0.000 1.224 13 Q HN 1.001 nan 8.270 nan 0.000 0.539 14 A N 0.321 123.139 122.820 -0.003 0.000 2.524 14 A HA 0.379 4.699 4.320 -0.000 0.000 0.250 14 A C 0.983 178.564 177.584 -0.005 0.000 1.078 14 A CA 0.846 52.884 52.037 0.001 0.000 0.761 14 A CB -0.664 18.340 19.000 0.006 0.000 1.012 14 A HN 0.957 nan 8.150 nan 0.000 0.500 15 G N 1.569 110.366 108.800 -0.004 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 0.947 175.832 174.900 -0.024 0.000 0.982 15 G CA 0.517 45.611 45.100 -0.010 0.000 0.641 15 G HN 1.815 nan 8.290 nan 0.000 0.527 16 G N -0.481 108.300 108.800 -0.031 0.000 2.489 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.271 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.271 16 G C -0.030 174.826 174.900 -0.074 0.000 1.427 16 G CA 0.662 45.733 45.100 -0.049 0.000 1.057 16 G HN 1.056 nan 8.290 nan 0.000 0.532 17 S N -1.271 114.373 115.700 -0.094 0.000 2.548 17 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 17 S C -0.865 173.643 174.600 -0.155 0.000 1.129 17 S CA -0.348 57.771 58.200 -0.135 0.000 0.931 17 S CB 1.577 64.705 63.200 -0.121 0.000 1.068 17 S HN 0.463 nan 8.310 nan 0.000 0.480 18 L N 1.928 123.018 121.223 -0.221 0.000 2.376 18 L HA 0.706 5.046 4.340 -0.000 0.000 0.258 18 L C -0.559 176.137 176.870 -0.289 0.000 1.013 18 L CA -0.824 53.876 54.840 -0.234 0.000 0.822 18 L CB 2.005 43.918 42.059 -0.244 0.000 1.388 18 L HN 0.410 nan 8.230 nan 0.000 0.413 19 R N 1.995 122.350 120.500 -0.243 0.000 2.628 19 R HA 0.674 5.014 4.340 -0.000 0.000 0.288 19 R C -2.004 174.164 176.300 -0.220 0.000 0.980 19 R CA -0.582 55.378 56.100 -0.233 0.000 0.891 19 R CB 1.943 32.153 30.300 -0.149 0.000 1.188 19 R HN 0.571 nan 8.270 nan 0.000 0.450 20 L N 1.489 122.546 121.223 -0.277 0.000 2.346 20 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 20 L C 0.003 176.902 176.870 0.047 0.000 1.006 20 L CA -0.630 54.068 54.840 -0.238 0.000 0.817 20 L CB 2.140 43.801 42.059 -0.664 0.000 1.272 20 L HN 0.537 nan 8.230 nan 0.000 0.421 21 S N 1.550 117.364 115.700 0.189 0.000 2.526 21 S HA 0.657 5.127 4.470 -0.000 0.000 0.293 21 S C -1.390 173.353 174.600 0.239 0.000 1.092 21 S CA -0.455 57.897 58.200 0.253 0.000 0.980 21 S CB 1.544 64.900 63.200 0.260 0.000 1.048 21 S HN 0.702 nan 8.310 nan 0.000 0.483 22 c N 3.809 122.493 118.600 0.140 0.000 2.642 22 c HA 0.786 5.356 4.570 -0.000 0.000 0.344 22 c C -0.762 173.303 174.090 -0.042 0.000 1.110 22 c CA -0.111 56.244 56.329 0.044 0.000 1.298 22 c CB 0.554 43.031 42.510 -0.055 0.000 1.827 22 c HN 0.908 nan 8.230 nan 0.000 0.467 23 T N 4.565 119.111 114.554 -0.013 0.000 2.812 23 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 23 T C -0.176 174.540 174.700 0.026 0.000 0.990 23 T CA -0.189 61.915 62.100 0.007 0.000 0.960 23 T CB 1.546 70.425 68.868 0.018 0.000 0.948 23 T HN 1.058 nan 8.240 nan 0.000 0.438 24 A N 1.921 124.776 122.820 0.059 0.000 2.301 24 A HA 0.603 4.923 4.320 -0.000 0.000 0.312 24 A C 1.456 179.068 177.584 0.047 0.000 1.182 24 A CA -0.495 51.599 52.037 0.094 0.000 0.826 24 A CB 0.505 19.656 19.000 0.251 0.000 1.134 24 A HN 0.918 nan 8.150 nan 0.000 0.501 25 S N 2.156 117.874 115.700 0.030 0.000 2.382 25 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 25 S C 0.871 175.441 174.600 -0.049 0.000 1.027 25 S CA 1.207 59.405 58.200 -0.002 0.000 0.991 25 S CB -0.351 62.852 63.200 0.005 0.000 0.823 25 S HN 1.000 nan 8.310 nan 0.000 0.469 26 R N -0.724 119.720 120.500 -0.094 0.000 2.766 26 R HA 0.633 4.973 4.340 -0.000 0.000 0.270 26 R C -1.633 174.382 176.300 -0.475 0.000 1.035 26 R CA -1.221 54.749 56.100 -0.217 0.000 0.911 26 R CB 1.025 31.225 30.300 -0.167 0.000 1.243 26 R HN -0.044 nan 8.270 nan 0.000 0.460 27 R N 0.177 120.242 120.500 -0.726 0.000 2.346 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.311 27 R C 0.479 176.305 176.300 -0.789 0.000 0.983 27 R CA -0.102 55.145 56.100 -1.422 0.000 0.880 27 R CB 1.801 31.308 30.300 -1.322 0.000 1.100 27 R HN 0.902 nan 8.270 nan 0.000 0.453 28 T N -1.215 112.960 114.554 -0.631 0.000 3.088 28 T HA 0.225 4.575 4.350 -0.000 0.000 0.259 28 T C 0.966 175.615 174.700 -0.084 0.000 1.122 28 T CA 0.479 62.493 62.100 -0.144 0.000 1.095 28 T CB 0.285 69.205 68.868 0.088 0.000 0.930 28 T HN 0.747 nan 8.240 nan 0.000 0.508 29 G N 1.084 109.818 108.800 -0.109 0.000 2.368 29 G HA2 0.361 4.321 3.960 -0.000 0.000 0.269 29 G HA3 0.361 4.321 3.960 -0.000 0.000 0.269 29 G C -0.680 174.244 174.900 0.039 0.000 1.291 29 G CA -0.389 44.689 45.100 -0.036 0.000 0.903 29 G HN 0.763 nan 8.290 nan 0.000 0.483 30 S N -0.037 115.697 115.700 0.058 0.000 2.600 30 S HA 0.384 4.854 4.470 -0.000 0.000 0.265 30 S C 0.714 175.397 174.600 0.137 0.000 1.325 30 S CA 0.788 59.046 58.200 0.096 0.000 1.002 30 S CB 0.749 63.991 63.200 0.069 0.000 0.921 30 S HN 1.436 nan 8.310 nan 0.000 0.554 31 N N 0.643 119.443 118.700 0.166 0.000 2.725 31 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 31 N C -0.843 174.736 175.510 0.115 0.000 1.031 31 N CA 0.801 53.917 53.050 0.111 0.000 0.720 31 N CB -0.969 37.507 38.487 -0.019 0.000 0.930 31 N HN 0.853 nan 8.380 nan 0.000 0.543 32 W N 1.202 122.501 121.300 -0.003 0.000 2.529 32 W HA 0.251 4.911 4.660 -0.000 0.000 0.319 32 W C -0.504 176.020 176.519 0.010 0.000 1.362 32 W CA -0.225 57.085 57.345 -0.058 0.000 1.348 32 W CB 0.350 29.728 29.460 -0.137 0.000 1.403 32 W HN 0.146 nan 8.180 nan 0.000 0.519 33 C N 8.230 127.192 119.300 -0.564 0.000 2.345 33 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 33 C C 0.287 174.946 174.990 -0.552 0.000 1.276 33 C CA -0.596 58.215 59.018 -0.345 0.000 1.543 33 C CB 0.993 28.681 27.740 -0.086 0.000 2.211 33 C HN 0.612 nan 8.230 nan 0.000 0.493 34 M N 2.982 122.406 119.600 -0.292 0.000 2.190 34 M HA 0.607 5.087 4.480 -0.000 0.000 0.312 34 M C 0.271 176.449 176.300 -0.203 0.000 0.990 34 M CA 0.234 55.347 55.300 -0.312 0.000 0.927 34 M CB 1.920 34.379 32.600 -0.234 0.000 1.571 34 M HN 0.993 nan 8.290 nan 0.000 0.427 35 G N 2.779 111.374 108.800 -0.342 0.000 2.731 35 G HA2 0.650 4.610 3.960 -0.000 0.000 0.309 35 G HA3 0.650 4.610 3.960 -0.000 0.000 0.309 35 G C -2.408 172.174 174.900 -0.531 0.000 1.273 35 G CA -0.468 44.443 45.100 -0.316 0.000 0.798 35 G HN 0.668 nan 8.290 nan 0.000 0.509 36 W N -0.483 120.822 121.300 0.007 0.000 2.936 36 W HA 0.671 5.331 4.660 -0.000 0.000 0.338 36 W C -1.636 174.902 176.519 0.031 0.000 1.121 36 W CA -0.715 56.673 57.345 0.072 0.000 1.209 36 W CB 2.372 31.946 29.460 0.190 0.000 1.420 36 W HN 0.256 nan 8.180 nan 0.000 0.516 37 F N 1.624 121.722 119.950 0.248 0.000 2.522 37 F HA 0.569 5.096 4.527 -0.000 0.000 0.324 37 F C 0.319 176.233 175.800 0.190 0.000 1.077 37 F CA -0.897 57.229 58.000 0.211 0.000 0.944 37 F CB 1.882 41.052 39.000 0.283 0.000 1.175 37 F HN 0.165 nan 8.300 nan 0.000 0.468 38 R N 1.580 122.224 120.500 0.240 0.000 2.604 38 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 38 R C -1.972 174.362 176.300 0.056 0.000 1.020 38 R CA -1.068 55.020 56.100 -0.021 0.000 0.899 38 R CB 1.653 31.636 30.300 -0.529 0.000 1.205 38 R HN 0.698 nan 8.270 nan 0.000 0.450 39 Q N 3.683 123.522 119.800 0.063 0.000 2.466 39 Q HA 0.365 4.705 4.340 -0.000 0.000 0.242 39 Q C -1.166 174.847 176.000 0.023 0.000 1.046 39 Q CA -0.874 54.969 55.803 0.068 0.000 0.841 39 Q CB 1.151 29.953 28.738 0.108 0.000 1.193 39 Q HN 0.444 nan 8.270 nan 0.000 0.508 40 L N 2.205 123.432 121.223 0.007 0.000 2.276 40 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 40 L C 0.626 177.505 176.870 0.015 0.000 1.061 40 L CA -0.185 54.656 54.840 0.002 0.000 0.807 40 L CB 1.373 43.429 42.059 -0.006 0.000 1.177 40 L HN 0.844 nan 8.230 nan 0.000 0.429 41 A N 3.133 125.964 122.820 0.019 0.000 2.640 41 A HA 0.026 4.346 4.320 -0.000 0.000 0.300 41 A C 1.316 178.912 177.584 0.020 0.000 1.499 41 A CA 0.793 52.842 52.037 0.020 0.000 0.759 41 A CB -2.043 16.967 19.000 0.016 0.000 1.048 41 A HN 1.912 nan 8.150 nan 0.000 0.450 42 G N -1.576 107.239 108.800 0.025 0.000 2.273 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 42 G C -0.023 174.889 174.900 0.019 0.000 1.047 42 G CA 1.212 46.326 45.100 0.024 0.000 0.869 42 G HN 1.200 nan 8.290 nan 0.000 0.502 43 K N -0.408 120.005 120.400 0.022 0.000 2.295 43 K HA 0.517 4.837 4.320 -0.000 0.000 0.239 43 K C 0.061 176.676 176.600 0.025 0.000 0.991 43 K CA -1.113 55.186 56.287 0.019 0.000 0.845 43 K CB 1.239 33.750 32.500 0.019 0.000 1.197 43 K HN 0.157 nan 8.250 nan 0.000 0.441 44 E N 2.935 123.148 120.200 0.022 0.000 2.502 44 E HA -0.027 4.323 4.350 -0.000 0.000 0.261 44 E C -2.190 174.443 176.600 0.056 0.000 0.974 44 E CA -0.719 55.696 56.400 0.024 0.000 0.936 44 E CB -0.310 29.402 29.700 0.021 0.000 0.926 44 E HN 0.236 nan 8.360 nan 0.000 0.459 45 P HA 0.077 nan 4.420 nan 0.000 0.272 45 P C -0.799 176.653 177.300 0.254 0.000 1.223 45 P CA -0.072 63.130 63.100 0.170 0.000 0.784 45 P CB 0.725 32.523 31.700 0.163 0.000 0.923 46 E N 0.355 120.731 120.200 0.293 0.000 2.314 46 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 46 E C -0.913 175.675 176.600 -0.019 0.000 0.884 46 E CA -0.953 55.558 56.400 0.185 0.000 0.753 46 E CB 1.765 31.514 29.700 0.082 0.000 1.213 46 E HN 0.294 nan 8.360 nan 0.000 0.432 47 L N 5.183 126.196 121.223 -0.350 0.000 2.536 47 L HA 0.074 4.414 4.340 -0.000 0.000 0.282 47 L C 0.739 177.506 176.870 -0.172 0.000 1.147 47 L CA 0.544 54.908 54.840 -0.793 0.000 0.936 47 L CB 0.585 42.179 42.059 -0.774 0.000 1.279 47 L HN 0.651 nan 8.230 nan 0.000 0.461 48 V N 6.928 126.776 119.914 -0.109 0.000 2.283 48 V HA -0.016 4.104 4.120 -0.000 0.000 0.243 48 V C 0.686 176.781 176.094 0.001 0.000 1.039 48 V CA 1.274 63.575 62.300 0.003 0.000 1.016 48 V CB 0.827 32.713 31.823 0.105 0.000 0.650 48 V HN 0.532 nan 8.190 nan 0.000 0.449 49 V N -0.682 119.283 119.914 0.084 0.000 2.971 49 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 49 V C -0.924 175.205 176.094 0.058 0.000 1.130 49 V CA 0.115 62.445 62.300 0.050 0.000 0.964 49 V CB 1.749 33.703 31.823 0.219 0.000 1.029 49 V HN 0.793 nan 8.190 nan 0.000 0.427 50 A N 4.600 127.372 122.820 -0.079 0.000 2.605 50 A HA 0.842 5.162 4.320 -0.000 0.000 0.294 50 A C -2.129 175.475 177.584 0.034 0.000 1.062 50 A CA -0.445 51.590 52.037 -0.003 0.000 0.682 50 A CB 1.763 20.777 19.000 0.024 0.000 1.278 50 A HN 1.646 nan 8.150 nan 0.000 0.410 51 L N 1.032 122.393 121.223 0.231 0.000 2.409 51 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 51 L C -0.654 176.435 176.870 0.364 0.000 0.980 51 L CA -0.252 54.747 54.840 0.265 0.000 0.826 51 L CB 1.790 43.906 42.059 0.095 0.000 1.268 51 L HN 0.735 nan 8.230 nan 0.000 0.407 52 N N 3.538 122.439 118.700 0.336 0.000 2.415 52 N HA 0.210 4.950 4.740 -0.000 0.000 0.246 52 N C 0.407 176.095 175.510 0.297 0.000 1.078 52 N CA -0.203 52.964 53.050 0.195 0.000 0.942 52 N CB 0.418 38.886 38.487 -0.033 0.000 1.140 52 N HN 0.613 nan 8.380 nan 0.000 0.501 53 F N 1.496 121.525 119.950 0.131 0.000 2.095 53 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 53 F C 1.950 177.850 175.800 0.168 0.000 1.104 53 F CA 1.163 59.273 58.000 0.183 0.000 1.232 53 F CB -0.041 39.145 39.000 0.309 0.000 0.987 53 F HN 0.578 nan 8.300 nan 0.000 0.475 54 D N -1.858 118.771 120.400 0.381 0.000 2.219 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 54 D C 1.495 177.848 176.300 0.089 0.000 0.970 54 D CA 1.349 55.484 54.000 0.224 0.000 0.851 54 D CB -0.168 40.777 40.800 0.242 0.000 0.943 54 D HN 0.352 nan 8.370 nan 0.000 0.488 55 Y N -0.014 120.332 120.300 0.077 0.000 2.445 55 Y HA 0.056 4.606 4.550 -0.000 0.000 0.247 55 Y C 0.242 176.176 175.900 0.056 0.000 1.129 55 Y CA -0.345 57.785 58.100 0.050 0.000 1.251 55 Y CB 0.695 39.168 38.460 0.022 0.000 1.176 55 Y HN -0.231 nan 8.280 nan 0.000 0.522 56 D N 0.381 120.890 120.400 0.181 0.000 2.772 56 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 56 D C -0.332 176.054 176.300 0.143 0.000 1.143 56 D CA 0.645 54.710 54.000 0.109 0.000 0.700 56 D CB -0.844 39.995 40.800 0.064 0.000 1.076 56 D HN 0.128 nan 8.370 nan 0.000 0.430 57 M N 0.708 120.427 119.600 0.199 0.000 2.294 57 M HA 0.287 4.767 4.480 -0.000 0.000 0.335 57 M C 0.264 176.741 176.300 0.296 0.000 1.079 57 M CA -0.433 55.006 55.300 0.231 0.000 0.982 57 M CB 1.747 34.491 32.600 0.239 0.000 1.651 57 M HN 0.206 nan 8.290 nan 0.000 0.437 58 T N 0.883 115.554 114.554 0.195 0.000 2.925 58 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 58 T C -1.112 173.515 174.700 -0.121 0.000 1.021 58 T CA -0.596 61.507 62.100 0.005 0.000 1.042 58 T CB 1.901 70.695 68.868 -0.123 0.000 1.037 58 T HN 0.587 nan 8.240 nan 0.000 0.481 59 Y N 1.412 121.319 120.300 -0.654 0.000 2.391 59 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 59 Y C -2.188 173.304 175.900 -0.679 0.000 0.965 59 Y CA -1.643 56.035 58.100 -0.703 0.000 1.067 59 Y CB 1.510 39.239 38.460 -1.220 0.000 1.199 59 Y HN 0.760 nan 8.280 nan 0.000 0.450 60 Y N 4.100 123.800 120.300 -0.999 0.000 2.406 60 Y HA 0.725 5.275 4.550 -0.000 0.000 0.340 60 Y C 0.074 175.347 175.900 -1.046 0.000 0.975 60 Y CA -1.060 56.568 58.100 -0.786 0.000 1.056 60 Y CB 1.860 40.101 38.460 -0.366 0.000 1.210 60 Y HN 0.852 nan 8.280 nan 0.000 0.448 61 A N 2.081 124.534 122.820 -0.611 0.000 2.425 61 A HA 0.153 4.473 4.320 -0.000 0.000 0.249 61 A C 0.870 178.323 177.584 -0.218 0.000 1.084 61 A CA -0.385 51.446 52.037 -0.343 0.000 0.781 61 A CB 0.209 19.122 19.000 -0.145 0.000 1.019 61 A HN 0.898 nan 8.150 nan 0.000 0.490 62 D N 1.857 122.176 120.400 -0.136 0.000 2.191 62 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 62 D C 2.152 178.382 176.300 -0.117 0.000 1.003 62 D CA 2.061 55.999 54.000 -0.102 0.000 0.867 62 D CB -0.499 40.269 40.800 -0.053 0.000 0.926 62 D HN 0.712 nan 8.370 nan 0.000 0.450 63 S N 0.380 116.004 115.700 -0.127 0.000 2.419 63 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 63 S C 2.036 176.502 174.600 -0.224 0.000 1.016 63 S CA 1.271 59.386 58.200 -0.142 0.000 0.974 63 S CB -0.432 62.695 63.200 -0.122 0.000 0.786 63 S HN 0.325 nan 8.310 nan 0.000 0.492 64 V N -2.766 116.958 119.914 -0.316 0.000 3.528 64 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 64 V C 0.220 176.137 176.094 -0.295 0.000 1.404 64 V CA -0.803 61.197 62.300 -0.500 0.000 1.065 64 V CB -0.711 30.464 31.823 -1.080 0.000 0.904 64 V HN 0.152 nan 8.190 nan 0.000 0.435 65 K N 1.841 122.107 120.400 -0.224 0.000 2.484 65 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 65 K C 1.376 177.863 176.600 -0.188 0.000 1.013 65 K CA 1.077 57.228 56.287 -0.226 0.000 1.029 65 K CB 0.360 32.763 32.500 -0.163 0.000 0.902 65 K HN 0.698 nan 8.250 nan 0.000 0.481 66 G N 2.812 111.468 108.800 -0.240 0.000 2.212 66 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.266 66 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.266 66 G C 0.869 175.711 174.900 -0.097 0.000 0.978 66 G CA 0.752 45.756 45.100 -0.161 0.000 0.632 66 G HN 0.687 nan 8.290 nan 0.000 0.537 67 R N -1.333 119.143 120.500 -0.040 0.000 2.119 67 R HA 0.412 4.752 4.340 -0.000 0.000 0.202 67 R C 0.404 176.802 176.300 0.162 0.000 1.114 67 R CA 0.221 56.376 56.100 0.092 0.000 1.089 67 R CB 0.091 30.523 30.300 0.220 0.000 1.000 67 R HN 0.227 nan 8.270 nan 0.000 0.487 68 F N 1.441 121.296 119.950 -0.159 0.000 2.396 68 F HA 0.345 4.872 4.527 -0.000 0.000 0.343 68 F C 0.074 175.799 175.800 -0.125 0.000 1.104 68 F CA -0.444 57.491 58.000 -0.109 0.000 1.161 68 F CB 1.602 40.584 39.000 -0.030 0.000 1.146 68 F HN -0.189 nan 8.300 nan 0.000 0.522 69 T N 3.137 117.763 114.554 0.121 0.000 2.881 69 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 69 T C -0.788 174.058 174.700 0.244 0.000 0.990 69 T CA -0.742 61.458 62.100 0.166 0.000 0.976 69 T CB 1.185 70.071 68.868 0.031 0.000 0.970 69 T HN 0.402 nan 8.240 nan 0.000 0.438 70 V N 1.824 121.973 119.914 0.392 0.000 2.465 70 V HA 0.891 5.011 4.120 -0.000 0.000 0.279 70 V C 0.144 176.369 176.094 0.218 0.000 1.045 70 V CA -0.755 61.715 62.300 0.285 0.000 0.938 70 V CB 0.837 32.812 31.823 0.253 0.000 0.986 70 V HN 0.952 nan 8.190 nan 0.000 0.467 71 S N 4.216 120.052 115.700 0.227 0.000 2.570 71 S HA 0.838 5.308 4.470 -0.000 0.000 0.286 71 S C -0.521 174.202 174.600 0.205 0.000 1.099 71 S CA -1.163 57.153 58.200 0.193 0.000 0.913 71 S CB 2.131 65.447 63.200 0.194 0.000 1.085 71 S HN 1.199 nan 8.310 nan 0.000 0.480 72 R N -0.291 120.267 120.500 0.096 0.000 2.664 72 R HA 0.559 4.899 4.340 -0.000 0.000 0.286 72 R C -1.270 175.131 176.300 0.168 0.000 0.967 72 R CA -0.570 55.546 56.100 0.027 0.000 0.933 72 R CB 0.847 30.965 30.300 -0.303 0.000 1.146 72 R HN 0.587 nan 8.270 nan 0.000 0.468 73 D N 1.985 122.510 120.400 0.208 0.000 2.994 73 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 73 D C 0.099 176.503 176.300 0.174 0.000 1.195 73 D CA 0.609 54.786 54.000 0.294 0.000 0.957 73 D CB 0.034 41.051 40.800 0.363 0.000 1.105 73 D HN 0.744 nan 8.370 nan 0.000 0.477 74 S N 0.304 116.076 115.700 0.121 0.000 3.927 74 S HA -0.334 4.136 4.470 -0.000 0.000 0.618 74 S C 1.872 176.542 174.600 0.117 0.000 2.201 74 S CA 1.437 59.693 58.200 0.092 0.000 4.160 74 S CB -1.324 61.925 63.200 0.081 0.000 0.266 74 S HN 0.607 nan 8.310 nan 0.000 0.760 75 G N 1.650 110.510 108.800 0.101 0.000 2.475 75 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.220 75 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.220 75 G C 0.481 175.452 174.900 0.119 0.000 1.125 75 G CA 1.495 46.655 45.100 0.100 0.000 0.755 75 G HN 0.767 nan 8.290 nan 0.000 0.565 76 K N 0.510 120.987 120.400 0.128 0.000 2.219 76 K HA 0.141 4.461 4.320 -0.000 0.000 0.258 76 K C -0.209 176.511 176.600 0.200 0.000 1.008 76 K CA -0.467 55.896 56.287 0.127 0.000 0.928 76 K CB 0.480 33.047 32.500 0.112 0.000 0.983 76 K HN -0.085 nan 8.250 nan 0.000 0.484 77 N N 2.070 120.866 118.700 0.160 0.000 3.303 77 N HA 0.052 4.792 4.740 -0.000 0.000 0.304 77 N C -1.153 174.472 175.510 0.191 0.000 1.302 77 N CA 0.267 53.443 53.050 0.210 0.000 1.213 77 N CB 0.350 38.877 38.487 0.067 0.000 1.481 77 N HN 0.397 nan 8.380 nan 0.000 0.546 78 T N -0.324 114.346 114.554 0.193 0.000 2.824 78 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 78 T C -0.386 174.260 174.700 -0.089 0.000 0.993 78 T CA -0.468 61.622 62.100 -0.016 0.000 0.967 78 T CB 2.623 71.419 68.868 -0.120 0.000 0.960 78 T HN -0.121 nan 8.240 nan 0.000 0.441 79 V N 4.694 124.517 119.914 -0.150 0.000 2.495 79 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 79 V C -1.756 174.344 176.094 0.011 0.000 1.031 79 V CA -0.684 61.596 62.300 -0.034 0.000 0.871 79 V CB 1.021 32.892 31.823 0.080 0.000 0.988 79 V HN 0.853 nan 8.190 nan 0.000 0.432 80 Y N 5.841 126.356 120.300 0.359 0.000 2.429 80 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 80 Y C -0.275 175.706 175.900 0.134 0.000 1.004 80 Y CA -0.987 57.260 58.100 0.244 0.000 1.075 80 Y CB 1.933 40.451 38.460 0.096 0.000 1.214 80 Y HN 0.531 nan 8.280 nan 0.000 0.455 81 L N 3.818 124.996 121.223 -0.076 0.000 2.324 81 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 81 L C -0.816 175.854 176.870 -0.332 0.000 1.012 81 L CA -0.480 54.147 54.840 -0.355 0.000 0.859 81 L CB 1.203 42.624 42.059 -1.063 0.000 1.224 81 L HN 0.675 nan 8.230 nan 0.000 0.429 82 Q N 6.435 126.115 119.800 -0.201 0.000 2.398 82 Q HA 0.442 4.782 4.340 -0.000 0.000 0.251 82 Q C -0.996 174.801 176.000 -0.338 0.000 0.999 82 Q CA -0.509 55.148 55.803 -0.244 0.000 0.874 82 Q CB 0.979 29.631 28.738 -0.144 0.000 1.215 82 Q HN 0.757 nan 8.270 nan 0.000 0.470 83 M N 2.129 121.395 119.600 -0.557 0.000 2.238 83 M HA 0.484 4.964 4.480 -0.000 0.000 0.350 83 M C -1.221 174.824 176.300 -0.424 0.000 1.138 83 M CA -0.410 54.409 55.300 -0.803 0.000 1.040 83 M CB 0.950 32.480 32.600 -1.782 0.000 1.639 83 M HN 0.308 nan 8.290 nan 0.000 0.451 84 N N 0.164 118.720 118.700 -0.240 0.000 2.381 84 N HA 0.495 5.235 4.740 -0.000 0.000 0.294 84 N C -0.702 174.789 175.510 -0.030 0.000 1.216 84 N CA -0.936 52.044 53.050 -0.116 0.000 0.803 84 N CB 1.818 40.257 38.487 -0.080 0.000 1.372 84 N HN 0.837 nan 8.380 nan 0.000 0.500 85 S N -0.035 115.653 115.700 -0.020 0.000 3.682 85 S HA -0.173 4.297 4.470 -0.000 0.000 0.354 85 S C -0.231 174.398 174.600 0.049 0.000 1.034 85 S CA 0.035 58.242 58.200 0.013 0.000 1.084 85 S CB -1.493 61.720 63.200 0.022 0.000 0.903 85 S HN 0.398 nan 8.310 nan 0.000 0.470 86 L N 1.361 122.597 121.223 0.022 0.000 2.534 86 L HA 0.158 4.498 4.340 -0.000 0.000 0.271 86 L C 0.752 177.654 176.870 0.054 0.000 1.178 86 L CA 1.310 56.179 54.840 0.048 0.000 0.907 86 L CB 0.300 42.346 42.059 -0.021 0.000 1.164 86 L HN 0.214 nan 8.230 nan 0.000 0.482 87 K N 5.143 125.593 120.400 0.084 0.000 2.208 87 K HA 0.391 4.710 4.320 -0.000 0.000 0.247 87 K C -1.761 174.875 176.600 0.060 0.000 0.953 87 K CA -1.621 54.700 56.287 0.058 0.000 0.837 87 K CB 1.277 33.808 32.500 0.051 0.000 1.131 87 K HN 0.147 nan 8.250 nan 0.000 0.431 88 P HA -0.223 nan 4.420 nan 0.000 0.223 88 P C 0.629 177.957 177.300 0.046 0.000 1.144 88 P CA 1.069 64.194 63.100 0.041 0.000 0.783 88 P CB 0.205 31.921 31.700 0.027 0.000 0.771 89 E N -0.354 119.873 120.200 0.044 0.000 2.208 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 89 E C 0.621 177.254 176.600 0.056 0.000 0.988 89 E CA 1.082 57.505 56.400 0.038 0.000 0.828 89 E CB -0.968 28.746 29.700 0.023 0.000 0.763 89 E HN 0.232 nan 8.360 nan 0.000 0.478 90 D N 1.483 121.942 120.400 0.098 0.000 2.363 90 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 90 D C -0.071 176.349 176.300 0.200 0.000 1.020 90 D CA 0.532 54.641 54.000 0.181 0.000 0.892 90 D CB -0.208 40.764 40.800 0.286 0.000 0.900 90 D HN 0.041 nan 8.370 nan 0.000 0.531 91 T N 1.456 116.082 114.554 0.121 0.000 2.771 91 T HA 0.466 4.816 4.350 -0.000 0.000 0.277 91 T C 0.181 174.925 174.700 0.074 0.000 0.919 91 T CA -0.048 62.114 62.100 0.104 0.000 1.163 91 T CB 0.250 69.158 68.868 0.066 0.000 0.876 91 T HN 0.117 nan 8.240 nan 0.000 0.545 92 A N 3.551 126.420 122.820 0.082 0.000 2.586 92 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 92 A C -1.244 176.340 177.584 0.001 0.000 1.086 92 A CA -0.919 51.109 52.037 -0.014 0.000 0.665 92 A CB 0.991 19.895 19.000 -0.160 0.000 1.279 92 A HN 0.757 nan 8.150 nan 0.000 0.423 93 I N 1.008 121.567 120.570 -0.018 0.000 2.301 93 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 93 I C -1.415 174.648 176.117 -0.090 0.000 1.046 93 I CA -0.311 60.967 61.300 -0.037 0.000 1.282 93 I CB 0.101 38.059 38.000 -0.070 0.000 1.409 93 I HN 0.483 nan 8.210 nan 0.000 0.484 94 Y N 7.329 127.593 120.300 -0.060 0.000 2.452 94 Y HA 0.261 4.811 4.550 -0.000 0.000 0.348 94 Y C -0.724 175.170 175.900 -0.010 0.000 0.985 94 Y CA 0.231 58.368 58.100 0.061 0.000 1.214 94 Y CB 0.261 38.729 38.460 0.013 0.000 1.136 94 Y HN 0.421 nan 8.280 nan 0.000 0.523 95 Y N 2.232 122.650 120.300 0.196 0.000 2.335 95 Y HA 0.293 4.843 4.550 -0.000 0.000 0.339 95 Y C 0.332 176.058 175.900 -0.291 0.000 0.987 95 Y CA -0.886 57.122 58.100 -0.155 0.000 1.140 95 Y CB 0.938 39.163 38.460 -0.392 0.000 1.173 95 Y HN 0.604 nan 8.280 nan 0.000 0.486 96 c N 4.155 122.602 118.600 -0.255 0.000 2.585 96 c HA 0.811 5.381 4.570 -0.000 0.000 0.406 96 c C 0.290 173.995 174.090 -0.642 0.000 1.312 96 c CA -0.353 55.635 56.329 -0.569 0.000 1.924 96 c CB -1.640 40.589 42.510 -0.469 0.000 2.578 96 c HN 0.872 nan 8.230 nan 0.000 0.580 97 A N 4.556 127.069 122.820 -0.512 0.000 2.414 97 A HA 0.941 5.261 4.320 -0.000 0.000 0.306 97 A C -0.680 176.851 177.584 -0.088 0.000 1.054 97 A CA -0.042 51.860 52.037 -0.225 0.000 0.724 97 A CB 1.422 20.329 19.000 -0.154 0.000 1.267 97 A HN 1.971 nan 8.150 nan 0.000 0.418 98 A N 1.747 124.629 122.820 0.103 0.000 2.486 98 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 98 A C -0.412 177.154 177.584 -0.030 0.000 1.048 98 A CA -0.459 51.484 52.037 -0.157 0.000 0.696 98 A CB 1.294 20.109 19.000 -0.309 0.000 1.278 98 A HN 1.718 nan 8.150 nan 0.000 0.405 99 R N -0.196 120.095 120.500 -0.349 0.000 2.733 99 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 99 R C -1.306 174.945 176.300 -0.082 0.000 1.029 99 R CA -0.391 55.612 56.100 -0.161 0.000 0.888 99 R CB 1.161 31.230 30.300 -0.386 0.000 1.251 99 R HN 0.796 nan 8.270 nan 0.000 0.464 100 S N -0.427 115.328 115.700 0.092 0.000 2.456 100 S HA 0.619 5.089 4.470 -0.000 0.000 0.316 100 S C 0.429 175.017 174.600 -0.019 0.000 1.089 100 S CA 0.479 58.759 58.200 0.133 0.000 1.101 100 S CB 0.919 64.223 63.200 0.174 0.000 0.995 100 S HN 1.240 nan 8.310 nan 0.000 0.468 101 G N 2.668 111.437 108.800 -0.052 0.000 2.200 101 G HA2 0.340 4.300 3.960 -0.000 0.000 0.145 101 G HA3 0.340 4.300 3.960 -0.000 0.000 0.145 101 G C 0.944 175.742 174.900 -0.172 0.000 1.021 101 G CA 0.130 45.170 45.100 -0.100 0.000 0.720 101 G HN 1.945 nan 8.290 nan 0.000 0.494 102 G N -0.849 107.812 108.800 -0.231 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 -0.031 174.691 174.900 -0.297 0.000 1.345 102 G CA -0.340 44.525 45.100 -0.392 0.000 0.871 102 G HN 1.161 nan 8.290 nan 0.000 0.540 103 F N 0.619 120.502 119.950 -0.112 0.000 2.471 103 F HA 0.565 5.092 4.527 -0.000 0.000 0.353 103 F C 1.123 176.873 175.800 -0.083 0.000 1.113 103 F CA 0.630 58.574 58.000 -0.094 0.000 1.262 103 F CB 1.549 40.434 39.000 -0.193 0.000 1.146 103 F HN 0.560 nan 8.300 nan 0.000 0.578 104 S N 0.087 115.931 115.700 0.241 0.000 2.533 104 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 104 S C 0.350 175.188 174.600 0.396 0.000 1.143 104 S CA -0.382 57.942 58.200 0.206 0.000 0.891 104 S CB 1.480 64.730 63.200 0.083 0.000 1.105 104 S HN 0.683 nan 8.310 nan 0.000 0.468 105 S N 2.682 118.535 115.700 0.256 0.000 2.470 105 S HA 0.072 4.542 4.470 -0.000 0.000 0.225 105 S C 0.680 175.502 174.600 0.370 0.000 1.006 105 S CA 0.174 58.556 58.200 0.303 0.000 0.934 105 S CB -0.413 62.876 63.200 0.147 0.000 0.778 105 S HN 0.634 nan 8.310 nan 0.000 0.517 106 N N 2.415 121.269 118.700 0.257 0.000 2.431 106 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 106 N C 1.027 176.627 175.510 0.151 0.000 1.184 106 N CA -0.147 52.982 53.050 0.132 0.000 0.943 106 N CB 0.565 39.090 38.487 0.062 0.000 1.080 106 N HN 0.145 nan 8.380 nan 0.000 0.477 107 R N 3.410 123.828 120.500 -0.137 0.000 2.096 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 107 R C 0.862 177.014 176.300 -0.247 0.000 1.127 107 R CA 1.481 57.303 56.100 -0.463 0.000 0.968 107 R CB 0.069 29.893 30.300 -0.793 0.000 0.861 107 R HN 0.689 nan 8.270 nan 0.000 0.440 108 E N 0.222 120.319 120.200 -0.171 0.000 2.085 108 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 108 E C 1.847 178.422 176.600 -0.042 0.000 0.994 108 E CA 1.115 57.440 56.400 -0.124 0.000 0.801 108 E CB -0.173 29.467 29.700 -0.101 0.000 0.743 108 E HN 0.095 nan 8.360 nan 0.000 0.453 109 L N 0.268 121.487 121.223 -0.006 0.000 2.450 109 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 109 L C 0.078 176.869 176.870 -0.132 0.000 1.149 109 L CA 1.039 55.838 54.840 -0.069 0.000 0.816 109 L CB -0.449 41.545 42.059 -0.109 0.000 0.932 109 L HN 0.098 nan 8.230 nan 0.000 0.449 110 Y N -0.013 120.285 120.300 -0.004 0.000 2.365 110 Y HA 0.052 4.602 4.550 -0.000 0.000 0.340 110 Y C 1.576 177.519 175.900 0.071 0.000 1.016 110 Y CA -0.481 57.660 58.100 0.067 0.000 1.196 110 Y CB 0.309 38.874 38.460 0.174 0.000 1.167 110 Y HN 0.071 nan 8.280 nan 0.000 0.509 111 D N 2.182 122.683 120.400 0.167 0.000 2.178 111 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 111 D C 0.935 177.354 176.300 0.198 0.000 0.974 111 D CA 0.930 55.023 54.000 0.154 0.000 0.841 111 D CB 0.232 41.126 40.800 0.157 0.000 0.953 111 D HN 0.666 nan 8.370 nan 0.000 0.478 112 G N -0.446 108.509 108.800 0.258 0.000 2.609 112 G HA2 0.383 4.343 3.960 -0.000 0.000 0.308 112 G HA3 0.383 4.343 3.960 -0.000 0.000 0.308 112 G C -1.578 173.512 174.900 0.316 0.000 1.369 112 G CA -0.593 44.653 45.100 0.242 0.000 0.958 112 G HN 0.002 nan 8.290 nan 0.000 0.499 113 W N 2.846 124.175 121.300 0.048 0.000 2.785 113 W HA 0.604 5.264 4.660 -0.000 0.000 0.333 113 W C -0.013 176.545 176.519 0.066 0.000 1.062 113 W CA -0.915 56.448 57.345 0.029 0.000 1.233 113 W CB 2.363 31.816 29.460 -0.012 0.000 1.413 113 W HN 0.788 nan 8.180 nan 0.000 0.489 114 G N 1.978 110.506 108.800 -0.454 0.000 2.504 114 G HA2 0.177 4.137 3.960 -0.000 0.000 0.288 114 G HA3 0.177 4.137 3.960 -0.000 0.000 0.288 114 G C 0.223 175.109 174.900 -0.024 0.000 1.182 114 G CA -0.202 44.770 45.100 -0.213 0.000 0.894 114 G HN 0.654 nan 8.290 nan 0.000 0.521 115 Q N -0.357 119.470 119.800 0.044 0.000 2.172 115 Q HA 0.275 4.615 4.340 -0.000 0.000 0.200 115 Q C 1.201 177.228 176.000 0.045 0.000 0.964 115 Q CA 1.067 56.937 55.803 0.112 0.000 0.855 115 Q CB 0.133 28.908 28.738 0.062 0.000 0.918 115 Q HN 1.074 nan 8.270 nan 0.000 0.444 116 G N 0.004 108.695 108.800 -0.181 0.000 3.069 116 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 116 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 116 G C -0.757 173.976 174.900 -0.279 0.000 1.161 116 G CA -0.689 44.058 45.100 -0.588 0.000 0.804 116 G HN -0.020 nan 8.290 nan 0.000 0.608 117 T N 1.886 116.322 114.554 -0.197 0.000 2.792 117 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 117 T C 0.143 174.824 174.700 -0.031 0.000 0.990 117 T CA -0.432 61.627 62.100 -0.069 0.000 0.960 117 T CB 1.828 70.688 68.868 -0.013 0.000 0.939 117 T HN 0.828 nan 8.240 nan 0.000 0.439 118 Q N 2.527 122.315 119.800 -0.019 0.000 2.267 118 Q HA 0.509 4.849 4.340 -0.000 0.000 0.255 118 Q C -1.267 174.761 176.000 0.046 0.000 0.923 118 Q CA -0.323 55.494 55.803 0.023 0.000 0.925 118 Q CB 0.750 29.492 28.738 0.007 0.000 1.195 118 Q HN 0.485 nan 8.270 nan 0.000 0.417 119 V N 4.566 124.550 119.914 0.117 0.000 2.409 119 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 119 V C -0.693 175.455 176.094 0.091 0.000 1.020 119 V CA -0.589 61.765 62.300 0.090 0.000 0.848 119 V CB 1.886 33.779 31.823 0.116 0.000 0.990 119 V HN 0.925 nan 8.190 nan 0.000 0.430 120 T N 4.319 118.898 114.554 0.042 0.000 2.812 120 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 120 T C -0.739 173.976 174.700 0.024 0.000 0.990 120 T CA -0.490 61.632 62.100 0.037 0.000 0.960 120 T CB 1.753 70.635 68.868 0.024 0.000 0.948 120 T HN 0.558 nan 8.240 nan 0.000 0.438 121 V N 3.553 123.486 119.914 0.032 0.000 2.525 121 V HA 0.706 4.826 4.120 -0.000 0.000 0.299 121 V C -0.082 176.024 176.094 0.020 0.000 1.034 121 V CA -0.614 61.699 62.300 0.022 0.000 0.863 121 V CB 1.629 33.468 31.823 0.025 0.000 0.999 121 V HN 1.037 nan 8.190 nan 0.000 0.423 122 S N 5.109 120.816 115.700 0.011 0.000 2.617 122 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 122 S C 0.421 175.027 174.600 0.009 0.000 1.292 122 S CA -0.450 57.756 58.200 0.010 0.000 1.010 122 S CB 1.359 64.562 63.200 0.005 0.000 0.944 122 S HN 0.940 nan 8.310 nan 0.000 0.536 123 S N 0.000 115.705 115.700 0.009 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.205 58.200 0.008 0.000 1.107 123 S CB 0.000 63.205 63.200 0.008 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517