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_D 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 0.000 176.155 176.094 0.102 0.000 1.182 2 V CA 0.000 62.371 62.300 0.118 0.000 1.235 2 V CB 0.000 31.872 31.823 0.082 0.000 1.184 3 Q N 1.709 121.554 119.800 0.076 0.000 2.279 3 Q HA 0.671 5.011 4.340 -0.000 0.000 0.256 3 Q C -0.917 175.120 176.000 0.062 0.000 0.937 3 Q CA 0.311 56.152 55.803 0.064 0.000 0.933 3 Q CB 1.172 29.937 28.738 0.045 0.000 1.189 3 Q HN 0.670 nan 8.270 nan 0.000 0.417 4 L N 2.837 124.093 121.223 0.055 0.000 2.329 4 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 4 L C -0.221 176.668 176.870 0.032 0.000 1.014 4 L CA -0.713 54.148 54.840 0.034 0.000 0.814 4 L CB 1.955 44.014 42.059 -0.001 0.000 1.257 4 L HN 0.473 nan 8.230 nan 0.000 0.424 5 Q N 2.989 122.807 119.800 0.031 0.000 2.425 5 Q HA 0.316 4.656 4.340 -0.000 0.000 0.254 5 Q C -1.101 174.929 176.000 0.050 0.000 1.032 5 Q CA -0.350 55.477 55.803 0.040 0.000 0.798 5 Q CB 1.288 30.050 28.738 0.041 0.000 1.210 5 Q HN 0.551 nan 8.270 nan 0.000 0.491 6 E N 1.145 121.380 120.200 0.059 0.000 2.214 6 E HA 0.524 4.874 4.350 -0.000 0.000 0.274 6 E C -0.824 175.824 176.600 0.080 0.000 0.977 6 E CA -0.429 56.024 56.400 0.089 0.000 0.827 6 E CB 1.829 31.585 29.700 0.093 0.000 1.130 6 E HN 0.618 nan 8.360 nan 0.000 0.394 7 S N 0.744 116.501 115.700 0.095 0.000 2.643 7 S HA 0.846 5.316 4.470 -0.000 0.000 0.270 7 S C 0.161 174.793 174.600 0.053 0.000 1.166 7 S CA -0.137 58.104 58.200 0.068 0.000 0.815 7 S CB 1.595 64.838 63.200 0.071 0.000 1.139 7 S HN 0.960 nan 8.310 nan 0.000 0.472 8 G N 0.185 108.998 108.800 0.021 0.000 2.508 8 G HA2 0.397 4.357 3.960 -0.000 0.000 0.220 8 G HA3 0.397 4.357 3.960 -0.000 0.000 0.220 8 G C 1.013 175.884 174.900 -0.048 0.000 1.287 8 G CA 0.680 45.769 45.100 -0.019 0.000 0.916 8 G HN 2.850 nan 8.290 nan 0.000 0.574 9 G N -1.520 107.219 108.800 -0.102 0.000 2.539 9 G HA2 0.421 4.381 3.960 -0.000 0.000 0.256 9 G HA3 0.421 4.381 3.960 -0.000 0.000 0.256 9 G C 1.181 176.034 174.900 -0.079 0.000 1.233 9 G CA 1.671 46.701 45.100 -0.116 0.000 0.936 9 G HN 3.340 nan 8.290 nan 0.000 0.571 10 G N -2.023 106.745 108.800 -0.053 0.000 2.443 10 G HA2 0.285 4.245 3.960 -0.000 0.000 0.209 10 G HA3 0.285 4.245 3.960 -0.000 0.000 0.209 10 G C -0.406 174.475 174.900 -0.032 0.000 1.176 10 G CA 0.228 45.307 45.100 -0.035 0.000 1.074 10 G HN 1.695 nan 8.290 nan 0.000 0.577 11 L N -0.022 121.184 121.223 -0.029 0.000 2.334 11 L HA 0.876 5.216 4.340 -0.000 0.000 0.273 11 L C -0.369 176.480 176.870 -0.034 0.000 1.013 11 L CA -1.055 53.770 54.840 -0.024 0.000 0.816 11 L CB 1.856 43.906 42.059 -0.014 0.000 1.278 11 L HN 1.048 nan 8.230 nan 0.000 0.431 12 V N 2.964 122.859 119.914 -0.032 0.000 3.023 12 V HA 0.252 4.372 4.120 -0.000 0.000 0.294 12 V C -0.927 175.153 176.094 -0.025 0.000 1.324 12 V CA -0.478 61.800 62.300 -0.036 0.000 0.979 12 V CB 2.417 34.207 31.823 -0.056 0.000 1.093 12 V HN 0.845 nan 8.190 nan 0.000 0.434 13 Q N 3.086 122.873 119.800 -0.022 0.000 2.394 13 Q HA 0.710 5.050 4.340 -0.000 0.000 0.248 13 Q C 0.367 176.357 176.000 -0.016 0.000 0.992 13 Q CA 0.617 56.411 55.803 -0.015 0.000 0.888 13 Q CB 1.457 30.186 28.738 -0.014 0.000 1.257 13 Q HN 1.335 nan 8.270 nan 0.000 0.462 14 A N 1.882 124.697 122.820 -0.008 0.000 2.587 14 A HA 0.350 4.670 4.320 -0.000 0.000 0.235 14 A C 1.180 178.758 177.584 -0.011 0.000 1.044 14 A CA 0.823 52.858 52.037 -0.004 0.000 0.754 14 A CB -0.956 18.045 19.000 0.001 0.000 0.968 14 A HN 1.315 nan 8.150 nan 0.000 0.509 15 G N 1.412 110.205 108.800 -0.011 0.000 2.268 15 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.240 15 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.240 15 G C 1.179 176.060 174.900 -0.031 0.000 1.010 15 G CA 0.659 45.748 45.100 -0.018 0.000 0.618 15 G HN 2.041 nan 8.290 nan 0.000 0.516 16 G N -0.184 108.594 108.800 -0.038 0.000 2.583 16 G HA2 0.523 4.483 3.960 -0.000 0.000 0.275 16 G HA3 0.523 4.483 3.960 -0.000 0.000 0.275 16 G C 0.071 174.924 174.900 -0.079 0.000 1.342 16 G CA 0.918 45.986 45.100 -0.054 0.000 1.030 16 G HN 1.066 nan 8.290 nan 0.000 0.520 17 S N -1.519 114.122 115.700 -0.097 0.000 2.568 17 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 17 S C -1.317 173.190 174.600 -0.155 0.000 1.089 17 S CA -0.353 57.762 58.200 -0.140 0.000 0.945 17 S CB 1.820 64.940 63.200 -0.133 0.000 1.077 17 S HN 0.412 nan 8.310 nan 0.000 0.485 18 L N 1.880 122.971 121.223 -0.220 0.000 2.472 18 L HA 0.588 4.928 4.340 -0.000 0.000 0.260 18 L C -0.661 176.035 176.870 -0.290 0.000 0.963 18 L CA -0.268 54.437 54.840 -0.226 0.000 0.829 18 L CB 2.030 43.950 42.059 -0.232 0.000 1.348 18 L HN 0.646 nan 8.230 nan 0.000 0.408 19 R N 3.170 123.532 120.500 -0.230 0.000 2.670 19 R HA 0.807 5.147 4.340 -0.000 0.000 0.289 19 R C -1.790 174.389 176.300 -0.202 0.000 0.965 19 R CA -0.678 55.287 56.100 -0.226 0.000 0.899 19 R CB 1.490 31.706 30.300 -0.141 0.000 1.173 19 R HN 0.654 nan 8.270 nan 0.000 0.456 20 L N 1.913 122.981 121.223 -0.259 0.000 2.346 20 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 20 L C -0.435 176.466 176.870 0.051 0.000 1.007 20 L CA -0.716 54.002 54.840 -0.203 0.000 0.818 20 L CB 2.293 44.015 42.059 -0.562 0.000 1.284 20 L HN 0.586 nan 8.230 nan 0.000 0.424 21 S N 0.961 116.780 115.700 0.198 0.000 2.513 21 S HA 0.601 5.071 4.470 -0.000 0.000 0.299 21 S C -1.291 173.461 174.600 0.253 0.000 1.087 21 S CA -0.556 57.797 58.200 0.255 0.000 1.012 21 S CB 1.996 65.351 63.200 0.257 0.000 1.044 21 S HN 0.671 nan 8.310 nan 0.000 0.485 22 c N 2.928 121.621 118.600 0.156 0.000 2.642 22 c HA 0.752 5.322 4.570 -0.000 0.000 0.344 22 c C -0.736 173.339 174.090 -0.025 0.000 1.110 22 c CA -0.142 56.225 56.329 0.064 0.000 1.298 22 c CB 0.511 43.003 42.510 -0.030 0.000 1.827 22 c HN 0.889 nan 8.230 nan 0.000 0.467 23 T N 4.558 119.113 114.554 0.002 0.000 2.812 23 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 23 T C -0.173 174.550 174.700 0.038 0.000 0.990 23 T CA -0.186 61.926 62.100 0.020 0.000 0.960 23 T CB 1.534 70.418 68.868 0.027 0.000 0.948 23 T HN 1.052 nan 8.240 nan 0.000 0.438 24 A N 1.956 124.818 122.820 0.070 0.000 2.301 24 A HA 0.598 4.918 4.320 -0.000 0.000 0.312 24 A C 1.474 179.084 177.584 0.043 0.000 1.182 24 A CA -0.479 51.618 52.037 0.100 0.000 0.826 24 A CB 0.475 19.630 19.000 0.258 0.000 1.134 24 A HN 0.924 nan 8.150 nan 0.000 0.501 25 S N 2.175 117.892 115.700 0.028 0.000 2.382 25 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 25 S C 0.869 175.436 174.600 -0.055 0.000 1.027 25 S CA 1.233 59.431 58.200 -0.004 0.000 0.991 25 S CB -0.360 62.843 63.200 0.006 0.000 0.823 25 S HN 0.996 nan 8.310 nan 0.000 0.469 26 R N -0.790 119.648 120.500 -0.103 0.000 2.766 26 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 26 R C -1.609 174.385 176.300 -0.510 0.000 1.035 26 R CA -1.223 54.739 56.100 -0.230 0.000 0.911 26 R CB 1.006 31.207 30.300 -0.165 0.000 1.243 26 R HN -0.051 nan 8.270 nan 0.000 0.460 27 R N 0.218 120.274 120.500 -0.739 0.000 2.346 27 R HA 0.225 4.565 4.340 -0.000 0.000 0.311 27 R C 0.441 176.342 176.300 -0.666 0.000 0.983 27 R CA -0.077 55.213 56.100 -1.349 0.000 0.880 27 R CB 1.768 31.350 30.300 -1.197 0.000 1.100 27 R HN 0.899 nan 8.270 nan 0.000 0.453 28 T N -1.165 113.130 114.554 -0.431 0.000 3.088 28 T HA 0.242 4.592 4.350 -0.000 0.000 0.259 28 T C 0.965 175.652 174.700 -0.021 0.000 1.122 28 T CA 0.439 62.507 62.100 -0.054 0.000 1.095 28 T CB 0.338 69.290 68.868 0.139 0.000 0.930 28 T HN 0.739 nan 8.240 nan 0.000 0.508 29 G N 1.137 109.920 108.800 -0.027 0.000 2.368 29 G HA2 0.360 4.320 3.960 -0.000 0.000 0.269 29 G HA3 0.360 4.320 3.960 -0.000 0.000 0.269 29 G C -0.719 174.224 174.900 0.072 0.000 1.291 29 G CA -0.392 44.712 45.100 0.008 0.000 0.903 29 G HN 0.760 nan 8.290 nan 0.000 0.483 30 S N -0.954 114.789 115.700 0.071 0.000 2.600 30 S HA 0.420 4.890 4.470 -0.000 0.000 0.265 30 S C 0.632 175.309 174.600 0.129 0.000 1.325 30 S CA 0.918 59.178 58.200 0.100 0.000 1.002 30 S CB 0.787 64.030 63.200 0.072 0.000 0.921 30 S HN 1.646 nan 8.310 nan 0.000 0.554 31 N N -0.001 118.792 118.700 0.156 0.000 2.725 31 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 31 N C -0.834 174.726 175.510 0.084 0.000 1.031 31 N CA 0.926 54.035 53.050 0.098 0.000 0.720 31 N CB -1.204 37.265 38.487 -0.030 0.000 0.930 31 N HN 0.728 nan 8.380 nan 0.000 0.543 32 W N 1.194 122.485 121.300 -0.016 0.000 2.469 32 W HA 0.344 5.004 4.660 0.000 0.000 0.321 32 W C -0.431 176.068 176.519 -0.032 0.000 1.415 32 W CA -0.368 56.925 57.345 -0.086 0.000 1.308 32 W CB 0.210 29.567 29.460 -0.172 0.000 1.368 32 W HN 0.146 nan 8.180 nan 0.000 0.546 33 C N 7.903 126.763 119.300 -0.733 0.000 2.561 33 C HA 0.651 5.111 4.460 -0.000 0.000 0.319 33 C C 0.155 174.708 174.990 -0.728 0.000 1.198 33 C CA -0.629 58.113 59.018 -0.461 0.000 1.665 33 C CB 1.577 29.224 27.740 -0.156 0.000 2.258 33 C HN 0.656 nan 8.230 nan 0.000 0.493 34 M N 2.346 121.774 119.600 -0.287 0.000 2.224 34 M HA 0.560 5.040 4.480 -0.000 0.000 0.281 34 M C -0.043 176.140 176.300 -0.195 0.000 1.025 34 M CA 0.156 55.280 55.300 -0.294 0.000 0.954 34 M CB 2.069 34.555 32.600 -0.190 0.000 1.639 34 M HN 1.007 nan 8.290 nan 0.000 0.461 35 G N 2.475 111.071 108.800 -0.341 0.000 2.782 35 G HA2 0.705 4.665 3.960 -0.000 0.000 0.304 35 G HA3 0.705 4.665 3.960 -0.000 0.000 0.304 35 G C -2.447 172.132 174.900 -0.534 0.000 1.315 35 G CA -0.430 44.481 45.100 -0.315 0.000 0.791 35 G HN 0.646 nan 8.290 nan 0.000 0.519 36 W N -0.432 120.868 121.300 -0.001 0.000 2.915 36 W HA 0.667 5.327 4.660 0.000 0.000 0.337 36 W C -1.616 174.906 176.519 0.005 0.000 1.102 36 W CA -0.713 56.665 57.345 0.054 0.000 1.224 36 W CB 2.358 31.918 29.460 0.168 0.000 1.416 36 W HN 0.257 nan 8.180 nan 0.000 0.503 37 F N 1.552 121.600 119.950 0.164 0.000 2.538 37 F HA 0.613 5.140 4.527 0.000 0.000 0.325 37 F C 0.307 176.199 175.800 0.153 0.000 1.066 37 F CA -0.756 57.320 58.000 0.128 0.000 0.946 37 F CB 1.960 41.004 39.000 0.074 0.000 1.199 37 F HN 0.230 nan 8.300 nan 0.000 0.473 38 R N 0.956 121.611 120.500 0.258 0.000 2.680 38 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 38 R C -1.808 174.549 176.300 0.095 0.000 1.026 38 R CA -1.214 54.898 56.100 0.021 0.000 0.889 38 R CB 1.274 31.294 30.300 -0.466 0.000 1.241 38 R HN 0.434 nan 8.270 nan 0.000 0.463 39 Q N 1.575 121.418 119.800 0.070 0.000 2.296 39 Q HA 0.334 4.674 4.340 -0.000 0.000 0.262 39 Q C -1.028 174.989 176.000 0.028 0.000 0.981 39 Q CA 0.191 56.039 55.803 0.075 0.000 0.905 39 Q CB 0.958 29.746 28.738 0.083 0.000 1.186 39 Q HN 0.667 nan 8.270 nan 0.000 0.399 40 L N 3.646 124.892 121.223 0.040 0.000 2.594 40 L HA 0.465 4.805 4.340 -0.000 0.000 0.245 40 L C -0.002 176.883 176.870 0.025 0.000 1.460 40 L CA -0.384 54.471 54.840 0.023 0.000 0.865 40 L CB 0.519 42.590 42.059 0.021 0.000 1.131 40 L HN 0.929 nan 8.230 nan 0.000 0.506 41 A N 0.422 123.256 122.820 0.023 0.000 2.783 41 A HA -0.110 4.210 4.320 -0.000 0.000 0.292 41 A C 0.675 178.272 177.584 0.022 0.000 1.495 41 A CA 0.999 53.048 52.037 0.021 0.000 0.787 41 A CB -1.970 17.040 19.000 0.016 0.000 1.017 41 A HN 0.706 nan 8.150 nan 0.000 0.516 42 G N -1.903 106.914 108.800 0.027 0.000 2.642 42 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 42 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 42 G C 0.398 175.312 174.900 0.023 0.000 1.341 42 G CA 0.178 45.293 45.100 0.026 0.000 0.916 42 G HN 0.287 nan 8.290 nan 0.000 0.474 43 K N -0.712 119.696 120.400 0.014 0.000 2.442 43 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 43 K C -0.105 176.493 176.600 -0.002 0.000 1.042 43 K CA 0.844 57.133 56.287 0.003 0.000 0.958 43 K CB 0.206 32.704 32.500 -0.004 0.000 0.766 43 K HN 0.406 nan 8.250 nan 0.000 0.474 44 E N 0.515 120.724 120.200 0.015 0.000 2.248 44 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 44 E C -2.730 173.915 176.600 0.074 0.000 0.877 44 E CA -2.745 53.666 56.400 0.018 0.000 0.759 44 E CB 1.937 31.649 29.700 0.020 0.000 1.182 44 E HN -0.108 nan 8.360 nan 0.000 0.418 45 P HA 0.178 nan 4.420 nan 0.000 0.275 45 P C -0.973 176.574 177.300 0.411 0.000 1.227 45 P CA -0.130 63.108 63.100 0.230 0.000 0.781 45 P CB 0.661 32.513 31.700 0.254 0.000 0.906 46 E N 0.963 121.362 120.200 0.332 0.000 2.207 46 E HA 0.371 4.721 4.350 -0.000 0.000 0.270 46 E C -0.478 176.079 176.600 -0.073 0.000 0.927 46 E CA -1.112 55.417 56.400 0.214 0.000 0.799 46 E CB 1.528 31.288 29.700 0.100 0.000 1.172 46 E HN 0.379 nan 8.360 nan 0.000 0.404 47 L N 3.537 124.414 121.223 -0.577 0.000 2.462 47 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 47 L C 0.429 177.184 176.870 -0.193 0.000 1.166 47 L CA 0.146 54.436 54.840 -0.916 0.000 0.880 47 L CB 0.748 42.313 42.059 -0.824 0.000 1.142 47 L HN 0.501 nan 8.230 nan 0.000 0.473 48 V N 5.706 125.561 119.914 -0.099 0.000 3.379 48 V HA 0.203 4.323 4.120 -0.000 0.000 0.249 48 V C 0.060 176.141 176.094 -0.022 0.000 1.184 48 V CA 0.512 62.810 62.300 -0.003 0.000 1.106 48 V CB 1.465 33.317 31.823 0.049 0.000 0.826 48 V HN 0.549 nan 8.190 nan 0.000 0.465 49 V N 0.020 119.968 119.914 0.056 0.000 2.924 49 V HA 0.873 4.993 4.120 -0.000 0.000 0.300 49 V C -1.174 174.956 176.094 0.059 0.000 1.227 49 V CA 0.363 62.673 62.300 0.017 0.000 0.954 49 V CB 1.577 33.531 31.823 0.219 0.000 1.055 49 V HN 0.490 nan 8.190 nan 0.000 0.429 50 A N 5.285 128.040 122.820 -0.109 0.000 2.610 50 A HA 0.964 5.284 4.320 -0.000 0.000 0.291 50 A C -2.023 175.575 177.584 0.023 0.000 1.086 50 A CA -0.470 51.559 52.037 -0.013 0.000 0.677 50 A CB 1.956 20.961 19.000 0.007 0.000 1.278 50 A HN 2.016 nan 8.150 nan 0.000 0.414 51 L N 0.647 122.015 121.223 0.241 0.000 2.470 51 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 51 L C -0.858 176.245 176.870 0.389 0.000 0.964 51 L CA -0.200 54.812 54.840 0.285 0.000 0.839 51 L CB 1.844 43.978 42.059 0.125 0.000 1.276 51 L HN 0.762 nan 8.230 nan 0.000 0.403 52 N N 3.373 122.284 118.700 0.351 0.000 2.408 52 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 52 N C 0.355 176.058 175.510 0.322 0.000 1.064 52 N CA -0.241 52.929 53.050 0.201 0.000 0.952 52 N CB 0.556 39.005 38.487 -0.064 0.000 1.093 52 N HN 0.601 nan 8.380 nan 0.000 0.490 53 F N 1.527 121.562 119.950 0.141 0.000 2.146 53 F HA -0.122 4.405 4.527 0.000 0.000 0.298 53 F C 1.920 177.822 175.800 0.171 0.000 1.096 53 F CA 1.026 59.142 58.000 0.194 0.000 1.275 53 F CB -0.043 39.157 39.000 0.333 0.000 1.008 53 F HN 0.593 nan 8.300 nan 0.000 0.480 54 D N -1.760 118.869 120.400 0.381 0.000 2.219 54 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 54 D C 1.459 177.816 176.300 0.096 0.000 0.970 54 D CA 1.359 55.495 54.000 0.227 0.000 0.851 54 D CB -0.149 40.799 40.800 0.247 0.000 0.943 54 D HN 0.345 nan 8.370 nan 0.000 0.488 55 Y N -0.023 120.323 120.300 0.077 0.000 2.445 55 Y HA 0.057 4.607 4.550 -0.000 0.000 0.247 55 Y C 0.244 176.179 175.900 0.059 0.000 1.129 55 Y CA -0.361 57.770 58.100 0.051 0.000 1.251 55 Y CB 0.687 39.161 38.460 0.023 0.000 1.176 55 Y HN -0.229 nan 8.280 nan 0.000 0.522 56 D N 0.372 120.884 120.400 0.186 0.000 2.772 56 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 56 D C -0.574 175.816 176.300 0.151 0.000 1.143 56 D CA 0.738 54.808 54.000 0.118 0.000 0.700 56 D CB -1.052 39.789 40.800 0.070 0.000 1.076 56 D HN 0.195 nan 8.370 nan 0.000 0.430 57 M N 0.418 120.143 119.600 0.207 0.000 2.294 57 M HA 0.384 4.864 4.480 -0.000 0.000 0.335 57 M C 0.190 176.670 176.300 0.300 0.000 1.079 57 M CA -0.250 55.191 55.300 0.235 0.000 0.982 57 M CB 1.903 34.647 32.600 0.241 0.000 1.651 57 M HN 0.143 nan 8.290 nan 0.000 0.437 58 T N 0.731 115.406 114.554 0.201 0.000 2.925 58 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 58 T C -1.262 173.376 174.700 -0.104 0.000 1.021 58 T CA -0.620 61.489 62.100 0.015 0.000 1.042 58 T CB 1.316 70.117 68.868 -0.112 0.000 1.037 58 T HN 0.581 nan 8.240 nan 0.000 0.481 59 Y N 1.483 121.405 120.300 -0.630 0.000 2.391 59 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 59 Y C -2.179 173.325 175.900 -0.660 0.000 0.965 59 Y CA -1.642 56.049 58.100 -0.682 0.000 1.067 59 Y CB 1.497 39.232 38.460 -1.207 0.000 1.199 59 Y HN 0.759 nan 8.280 nan 0.000 0.450 60 Y N 4.147 123.850 120.300 -0.995 0.000 2.406 60 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 60 Y C 0.083 175.361 175.900 -1.036 0.000 0.975 60 Y CA -1.054 56.575 58.100 -0.784 0.000 1.056 60 Y CB 1.857 40.098 38.460 -0.364 0.000 1.210 60 Y HN 0.853 nan 8.280 nan 0.000 0.448 61 A N 1.771 124.225 122.820 -0.609 0.000 2.425 61 A HA 0.167 4.487 4.320 -0.000 0.000 0.249 61 A C 0.661 178.116 177.584 -0.215 0.000 1.084 61 A CA -0.289 51.543 52.037 -0.341 0.000 0.781 61 A CB 0.158 19.075 19.000 -0.139 0.000 1.019 61 A HN 0.944 nan 8.150 nan 0.000 0.490 62 D N 1.141 121.460 120.400 -0.135 0.000 2.172 62 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 62 D C 2.241 178.470 176.300 -0.118 0.000 0.999 62 D CA 2.388 56.326 54.000 -0.103 0.000 0.856 62 D CB -0.083 40.684 40.800 -0.054 0.000 0.934 62 D HN 0.681 nan 8.370 nan 0.000 0.453 63 S N -0.416 115.209 115.700 -0.126 0.000 2.419 63 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 63 S C 1.884 176.344 174.600 -0.234 0.000 1.016 63 S CA 1.178 59.293 58.200 -0.142 0.000 0.974 63 S CB -0.374 62.756 63.200 -0.118 0.000 0.786 63 S HN 0.309 nan 8.310 nan 0.000 0.492 64 V N -2.830 116.891 119.914 -0.322 0.000 3.528 64 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 64 V C 0.221 176.128 176.094 -0.311 0.000 1.404 64 V CA -0.801 61.186 62.300 -0.521 0.000 1.065 64 V CB -0.703 30.491 31.823 -1.048 0.000 0.904 64 V HN 0.150 nan 8.190 nan 0.000 0.435 65 K N 1.888 122.148 120.400 -0.233 0.000 2.511 65 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 65 K C 1.385 177.864 176.600 -0.203 0.000 1.008 65 K CA 1.097 57.243 56.287 -0.236 0.000 1.050 65 K CB 0.292 32.691 32.500 -0.168 0.000 0.889 65 K HN 0.717 nan 8.250 nan 0.000 0.484 66 G N 2.825 111.468 108.800 -0.263 0.000 2.189 66 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 66 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 66 G C 0.866 175.700 174.900 -0.110 0.000 0.975 66 G CA 0.832 45.825 45.100 -0.180 0.000 0.644 66 G HN 0.701 nan 8.290 nan 0.000 0.537 67 R N -1.462 119.006 120.500 -0.053 0.000 2.167 67 R HA 0.392 4.732 4.340 -0.000 0.000 0.195 67 R C 0.347 176.745 176.300 0.162 0.000 1.027 67 R CA 0.189 56.337 56.100 0.080 0.000 1.114 67 R CB 0.163 30.578 30.300 0.192 0.000 1.075 67 R HN 0.233 nan 8.270 nan 0.000 0.538 68 F N 1.395 121.243 119.950 -0.169 0.000 2.394 68 F HA 0.346 4.873 4.527 -0.000 0.000 0.340 68 F C 0.077 175.802 175.800 -0.125 0.000 1.105 68 F CA -0.466 57.461 58.000 -0.121 0.000 1.124 68 F CB 1.676 40.642 39.000 -0.056 0.000 1.145 68 F HN -0.209 nan 8.300 nan 0.000 0.505 69 T N 3.033 117.659 114.554 0.120 0.000 2.881 69 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 69 T C -0.960 173.889 174.700 0.247 0.000 0.990 69 T CA -0.550 61.651 62.100 0.168 0.000 0.976 69 T CB 1.704 70.593 68.868 0.035 0.000 0.970 69 T HN 0.394 nan 8.240 nan 0.000 0.438 70 V N 4.493 124.644 119.914 0.395 0.000 2.407 70 V HA 0.763 4.883 4.120 -0.000 0.000 0.278 70 V C -0.114 176.115 176.094 0.226 0.000 1.037 70 V CA -0.066 62.411 62.300 0.294 0.000 0.900 70 V CB 1.049 33.031 31.823 0.265 0.000 0.983 70 V HN 1.090 nan 8.190 nan 0.000 0.459 71 S N 6.929 122.770 115.700 0.235 0.000 2.632 71 S HA 0.832 5.302 4.470 -0.000 0.000 0.289 71 S C -0.627 174.105 174.600 0.220 0.000 1.115 71 S CA -1.081 57.238 58.200 0.199 0.000 0.889 71 S CB 2.106 65.424 63.200 0.197 0.000 1.116 71 S HN 1.034 nan 8.310 nan 0.000 0.486 72 R N -0.544 120.037 120.500 0.136 0.000 2.919 72 R HA 0.644 4.984 4.340 -0.000 0.000 0.260 72 R C -1.278 175.143 176.300 0.202 0.000 1.067 72 R CA -0.717 55.429 56.100 0.077 0.000 1.003 72 R CB 0.817 30.980 30.300 -0.228 0.000 1.192 72 R HN 0.581 nan 8.270 nan 0.000 0.488 73 D N -0.106 120.407 120.400 0.188 0.000 2.525 73 D HA 0.225 4.865 4.640 -0.000 0.000 0.229 73 D C -0.356 176.032 176.300 0.147 0.000 1.202 73 D CA 0.191 54.329 54.000 0.230 0.000 0.828 73 D CB 0.432 41.389 40.800 0.262 0.000 1.008 73 D HN 0.707 nan 8.370 nan 0.000 0.493 74 S N -0.947 114.813 115.700 0.100 0.000 4.114 74 S HA -0.315 4.155 4.470 -0.000 0.000 0.618 74 S C 1.791 176.471 174.600 0.132 0.000 1.937 74 S CA 1.130 59.381 58.200 0.085 0.000 4.228 74 S CB -1.375 61.866 63.200 0.068 0.000 0.216 74 S HN 0.492 nan 8.310 nan 0.000 0.528 75 G N 2.142 111.004 108.800 0.104 0.000 2.507 75 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.221 75 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.221 75 G C 0.406 175.369 174.900 0.105 0.000 1.119 75 G CA 1.511 46.667 45.100 0.094 0.000 0.751 75 G HN 0.662 nan 8.290 nan 0.000 0.574 76 K N 1.108 121.579 120.400 0.119 0.000 2.322 76 K HA 0.079 4.399 4.320 -0.000 0.000 0.283 76 K C -0.282 176.432 176.600 0.190 0.000 1.042 76 K CA -0.515 55.842 56.287 0.117 0.000 0.958 76 K CB 0.244 32.810 32.500 0.110 0.000 0.984 76 K HN -0.024 nan 8.250 nan 0.000 0.473 77 N N 3.215 122.009 118.700 0.157 0.000 3.193 77 N HA 0.015 4.755 4.740 -0.000 0.000 0.312 77 N C -1.137 174.501 175.510 0.214 0.000 1.261 77 N CA 0.394 53.580 53.050 0.226 0.000 1.208 77 N CB 0.339 38.856 38.487 0.051 0.000 1.471 77 N HN 0.400 nan 8.380 nan 0.000 0.548 78 T N -0.320 114.359 114.554 0.209 0.000 2.812 78 T HA 0.319 4.669 4.350 -0.000 0.000 0.282 78 T C -0.304 174.352 174.700 -0.073 0.000 0.990 78 T CA -0.498 61.601 62.100 -0.003 0.000 0.960 78 T CB 2.577 71.380 68.868 -0.109 0.000 0.948 78 T HN -0.095 nan 8.240 nan 0.000 0.438 79 V N 4.706 124.540 119.914 -0.133 0.000 2.495 79 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 79 V C -1.751 174.354 176.094 0.019 0.000 1.031 79 V CA -0.698 61.593 62.300 -0.016 0.000 0.871 79 V CB 1.051 32.938 31.823 0.106 0.000 0.988 79 V HN 0.853 nan 8.190 nan 0.000 0.432 80 Y N 5.829 126.350 120.300 0.367 0.000 2.409 80 Y HA 0.689 5.239 4.550 -0.000 0.000 0.339 80 Y C -0.265 175.721 175.900 0.143 0.000 1.033 80 Y CA -0.974 57.277 58.100 0.252 0.000 1.094 80 Y CB 1.925 40.447 38.460 0.103 0.000 1.210 80 Y HN 0.528 nan 8.280 nan 0.000 0.456 81 L N 3.523 124.709 121.223 -0.061 0.000 2.318 81 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 81 L C -0.842 175.836 176.870 -0.320 0.000 1.008 81 L CA -0.840 53.788 54.840 -0.354 0.000 0.846 81 L CB 1.177 42.584 42.059 -1.086 0.000 1.220 81 L HN 0.626 nan 8.230 nan 0.000 0.423 82 Q N 5.185 124.870 119.800 -0.193 0.000 2.406 82 Q HA 0.434 4.774 4.340 -0.000 0.000 0.242 82 Q C -1.097 174.679 176.000 -0.373 0.000 1.036 82 Q CA 0.280 55.943 55.803 -0.233 0.000 0.904 82 Q CB 0.517 29.178 28.738 -0.127 0.000 1.244 82 Q HN 0.655 nan 8.270 nan 0.000 0.478 83 M N 3.423 122.662 119.600 -0.603 0.000 2.108 83 M HA 0.418 4.898 4.480 -0.000 0.000 0.354 83 M C -0.455 175.545 176.300 -0.501 0.000 1.229 83 M CA -0.412 54.305 55.300 -0.971 0.000 1.081 83 M CB 0.879 32.619 32.600 -1.433 0.000 1.606 83 M HN 0.362 nan 8.290 nan 0.000 0.467 84 N N 0.931 119.443 118.700 -0.314 0.000 2.328 84 N HA 0.348 5.088 4.740 -0.000 0.000 0.299 84 N C -0.435 175.039 175.510 -0.059 0.000 1.179 84 N CA -0.254 52.706 53.050 -0.150 0.000 0.793 84 N CB 1.885 40.311 38.487 -0.103 0.000 1.366 84 N HN 0.786 nan 8.380 nan 0.000 0.493 85 S N -0.734 114.940 115.700 -0.044 0.000 3.447 85 S HA -0.233 4.237 4.470 -0.000 0.000 0.371 85 S C -0.097 174.517 174.600 0.024 0.000 0.951 85 S CA 0.158 58.351 58.200 -0.011 0.000 1.269 85 S CB -2.153 61.045 63.200 -0.004 0.000 0.919 85 S HN 0.450 nan 8.310 nan 0.000 0.516 86 L N 1.824 123.050 121.223 0.004 0.000 2.453 86 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 86 L C 0.852 177.746 176.870 0.040 0.000 1.182 86 L CA 0.873 55.736 54.840 0.039 0.000 0.858 86 L CB 0.551 42.597 42.059 -0.021 0.000 1.120 86 L HN 0.641 nan 8.230 nan 0.000 0.474 87 K N 2.754 123.193 120.400 0.066 0.000 2.281 87 K HA 0.569 4.889 4.320 -0.000 0.000 0.242 87 K C -2.408 174.223 176.600 0.051 0.000 0.971 87 K CA -1.877 54.437 56.287 0.045 0.000 0.834 87 K CB 1.316 33.838 32.500 0.036 0.000 1.181 87 K HN 0.054 nan 8.250 nan 0.000 0.435 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.190 177.520 177.300 0.049 0.000 1.146 88 P CA 1.376 64.499 63.100 0.038 0.000 0.820 88 P CB 0.130 31.846 31.700 0.026 0.000 0.778 89 E N -0.831 119.398 120.200 0.048 0.000 2.338 89 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 89 E C 1.236 177.882 176.600 0.077 0.000 1.007 89 E CA 0.832 57.260 56.400 0.047 0.000 0.849 89 E CB -0.691 29.025 29.700 0.028 0.000 0.774 89 E HN 0.372 nan 8.360 nan 0.000 0.506 90 D N 0.005 120.479 120.400 0.123 0.000 2.349 90 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 90 D C -0.067 176.393 176.300 0.266 0.000 1.029 90 D CA 0.424 54.565 54.000 0.234 0.000 0.879 90 D CB 0.049 41.027 40.800 0.297 0.000 0.906 90 D HN 0.018 nan 8.370 nan 0.000 0.528 91 T N 1.745 116.391 114.554 0.153 0.000 2.754 91 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 91 T C 0.241 175.001 174.700 0.101 0.000 0.923 91 T CA -0.028 62.149 62.100 0.129 0.000 1.164 91 T CB 0.534 69.447 68.868 0.074 0.000 0.873 91 T HN 0.129 nan 8.240 nan 0.000 0.537 92 A N 3.903 126.794 122.820 0.118 0.000 2.511 92 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 92 A C -1.387 176.172 177.584 -0.041 0.000 1.098 92 A CA -0.882 51.133 52.037 -0.037 0.000 0.643 92 A CB 0.965 19.817 19.000 -0.246 0.000 1.302 92 A HN 0.665 nan 8.150 nan 0.000 0.446 93 I N 0.967 121.450 120.570 -0.146 0.000 2.336 93 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 93 I C -1.324 174.579 176.117 -0.356 0.000 0.991 93 I CA -0.240 60.928 61.300 -0.221 0.000 1.227 93 I CB 1.003 38.790 38.000 -0.355 0.000 1.366 93 I HN 0.563 nan 8.210 nan 0.000 0.466 94 Y N 6.312 126.517 120.300 -0.159 0.000 2.700 94 Y HA 0.290 4.840 4.550 -0.000 0.000 0.333 94 Y C -0.433 175.491 175.900 0.040 0.000 1.036 94 Y CA -0.643 57.474 58.100 0.028 0.000 1.287 94 Y CB -0.116 38.355 38.460 0.018 0.000 1.132 94 Y HN 0.340 nan 8.280 nan 0.000 0.510 95 Y N 1.272 121.649 120.300 0.128 0.000 2.436 95 Y HA 0.174 4.724 4.550 -0.000 0.000 0.336 95 Y C 0.841 176.577 175.900 -0.274 0.000 1.049 95 Y CA -0.683 57.307 58.100 -0.183 0.000 1.294 95 Y CB 0.340 38.485 38.460 -0.524 0.000 1.179 95 Y HN 0.552 nan 8.280 nan 0.000 0.520 96 c N 4.146 122.633 118.600 -0.188 0.000 2.593 96 c HA 0.790 5.360 4.570 -0.000 0.000 0.409 96 c C 0.347 174.086 174.090 -0.584 0.000 1.304 96 c CA -0.436 55.578 56.329 -0.526 0.000 2.007 96 c CB -1.524 40.724 42.510 -0.437 0.000 2.614 96 c HN 0.896 nan 8.230 nan 0.000 0.585 97 A N 4.352 126.855 122.820 -0.529 0.000 2.435 97 A HA 0.939 5.259 4.320 -0.000 0.000 0.304 97 A C -0.729 176.764 177.584 -0.152 0.000 1.064 97 A CA -0.011 51.825 52.037 -0.334 0.000 0.727 97 A CB 1.437 20.173 19.000 -0.440 0.000 1.284 97 A HN 2.023 nan 8.150 nan 0.000 0.415 98 A N 1.674 124.521 122.820 0.045 0.000 2.455 98 A HA 0.936 5.256 4.320 -0.000 0.000 0.300 98 A C -0.416 177.113 177.584 -0.091 0.000 1.040 98 A CA -0.419 51.503 52.037 -0.191 0.000 0.697 98 A CB 1.295 20.120 19.000 -0.291 0.000 1.265 98 A HN 1.760 nan 8.150 nan 0.000 0.407 99 R N -0.224 120.010 120.500 -0.443 0.000 2.728 99 R HA 0.743 5.083 4.340 -0.000 0.000 0.274 99 R C -1.317 174.864 176.300 -0.198 0.000 1.030 99 R CA -0.388 55.562 56.100 -0.251 0.000 0.876 99 R CB 1.108 31.158 30.300 -0.418 0.000 1.259 99 R HN 0.814 nan 8.270 nan 0.000 0.468 100 S N -0.469 115.241 115.700 0.017 0.000 2.456 100 S HA 0.622 5.092 4.470 -0.000 0.000 0.316 100 S C 0.422 174.993 174.600 -0.049 0.000 1.089 100 S CA 0.477 58.725 58.200 0.081 0.000 1.101 100 S CB 0.921 64.213 63.200 0.154 0.000 0.995 100 S HN 1.245 nan 8.310 nan 0.000 0.468 101 G N 2.664 111.416 108.800 -0.079 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 0.942 175.730 174.900 -0.187 0.000 1.021 101 G CA 0.135 45.166 45.100 -0.117 0.000 0.720 101 G HN 1.944 nan 8.290 nan 0.000 0.494 102 G N -0.830 107.819 108.800 -0.252 0.000 2.698 102 G HA2 0.168 4.128 3.960 -0.000 0.000 0.225 102 G HA3 0.168 4.128 3.960 -0.000 0.000 0.225 102 G C -0.021 174.693 174.900 -0.309 0.000 1.345 102 G CA -0.339 44.518 45.100 -0.406 0.000 0.871 102 G HN 1.163 nan 8.290 nan 0.000 0.540 103 F N 0.593 120.466 119.950 -0.129 0.000 2.471 103 F HA 0.563 5.090 4.527 -0.000 0.000 0.353 103 F C 1.131 176.873 175.800 -0.096 0.000 1.113 103 F CA 0.653 58.588 58.000 -0.109 0.000 1.262 103 F CB 1.522 40.401 39.000 -0.202 0.000 1.146 103 F HN 0.569 nan 8.300 nan 0.000 0.578 104 S N 0.783 116.621 115.700 0.229 0.000 2.537 104 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 104 S C 0.140 174.978 174.600 0.396 0.000 1.142 104 S CA -0.612 57.709 58.200 0.202 0.000 0.870 104 S CB 1.925 65.172 63.200 0.078 0.000 1.112 104 S HN 0.568 nan 8.310 nan 0.000 0.466 105 S N 1.914 117.770 115.700 0.260 0.000 2.501 105 S HA 0.163 4.633 4.470 -0.000 0.000 0.220 105 S C 0.669 175.509 174.600 0.400 0.000 0.997 105 S CA 0.038 58.432 58.200 0.322 0.000 0.919 105 S CB -0.249 63.045 63.200 0.157 0.000 0.778 105 S HN 0.658 nan 8.310 nan 0.000 0.523 106 N N 2.078 120.949 118.700 0.285 0.000 2.431 106 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 106 N C 0.881 176.508 175.510 0.196 0.000 1.184 106 N CA -0.134 53.012 53.050 0.160 0.000 0.943 106 N CB 0.979 39.513 38.487 0.078 0.000 1.080 106 N HN 0.304 nan 8.380 nan 0.000 0.477 107 R N 2.634 123.083 120.500 -0.086 0.000 2.235 107 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 107 R C 1.022 177.176 176.300 -0.242 0.000 1.059 107 R CA 1.230 57.096 56.100 -0.390 0.000 0.997 107 R CB -0.055 29.626 30.300 -1.030 0.000 0.884 107 R HN 0.399 nan 8.270 nan 0.000 0.462 108 E N -0.053 120.058 120.200 -0.147 0.000 2.427 108 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 108 E C 0.811 177.389 176.600 -0.037 0.000 1.028 108 E CA 0.309 56.637 56.400 -0.119 0.000 0.864 108 E CB 0.151 29.782 29.700 -0.115 0.000 0.813 108 E HN 0.236 nan 8.360 nan 0.000 0.514 109 L N -0.310 120.921 121.223 0.014 0.000 2.509 109 L HA 0.083 4.423 4.340 -0.000 0.000 0.222 109 L C -0.343 176.458 176.870 -0.115 0.000 1.123 109 L CA 0.409 55.216 54.840 -0.056 0.000 0.856 109 L CB -0.029 41.970 42.059 -0.100 0.000 0.985 109 L HN 0.081 nan 8.230 nan 0.000 0.456 110 Y N 0.195 120.506 120.300 0.018 0.000 2.393 110 Y HA 0.063 4.613 4.550 -0.000 0.000 0.338 110 Y C 1.518 177.460 175.900 0.069 0.000 1.029 110 Y CA -0.365 57.779 58.100 0.074 0.000 1.239 110 Y CB 0.417 38.992 38.460 0.191 0.000 1.170 110 Y HN 0.081 nan 8.280 nan 0.000 0.515 111 D N 2.147 122.640 120.400 0.156 0.000 2.219 111 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 111 D C 0.889 177.297 176.300 0.180 0.000 0.970 111 D CA 0.898 54.983 54.000 0.142 0.000 0.851 111 D CB 0.262 41.148 40.800 0.143 0.000 0.943 111 D HN 0.668 nan 8.370 nan 0.000 0.488 112 G N -0.362 108.574 108.800 0.227 0.000 2.609 112 G HA2 0.376 4.336 3.960 -0.000 0.000 0.308 112 G HA3 0.376 4.336 3.960 -0.000 0.000 0.308 112 G C -1.671 173.382 174.900 0.255 0.000 1.369 112 G CA -0.587 44.637 45.100 0.207 0.000 0.958 112 G HN -0.002 nan 8.290 nan 0.000 0.499 113 W N 3.406 124.719 121.300 0.021 0.000 2.781 113 W HA 0.589 5.249 4.660 -0.000 0.000 0.333 113 W C 0.031 176.568 176.519 0.031 0.000 1.047 113 W CA -0.870 56.467 57.345 -0.013 0.000 1.236 113 W CB 2.123 31.544 29.460 -0.065 0.000 1.394 113 W HN 0.801 nan 8.180 nan 0.000 0.466 114 G N 2.289 110.905 108.800 -0.308 0.000 2.580 114 G HA2 0.080 4.040 3.960 -0.000 0.000 0.278 114 G HA3 0.080 4.040 3.960 -0.000 0.000 0.278 114 G C 0.105 175.040 174.900 0.059 0.000 1.212 114 G CA -0.041 44.993 45.100 -0.109 0.000 0.939 114 G HN 0.517 nan 8.290 nan 0.000 0.513 115 Q N -0.827 119.034 119.800 0.102 0.000 2.389 115 Q HA 0.318 4.658 4.340 -0.000 0.000 0.204 115 Q C 1.117 177.185 176.000 0.113 0.000 0.944 115 Q CA 1.099 56.998 55.803 0.161 0.000 0.908 115 Q CB -0.214 28.587 28.738 0.104 0.000 1.002 115 Q HN 1.407 nan 8.270 nan 0.000 0.493 116 G N -0.924 107.861 108.800 -0.024 0.000 2.675 116 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 116 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 116 G C -0.802 174.005 174.900 -0.155 0.000 1.215 116 G CA -0.400 44.507 45.100 -0.321 0.000 0.777 116 G HN 0.089 nan 8.290 nan 0.000 0.638 117 T N 1.253 115.734 114.554 -0.122 0.000 2.881 117 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 117 T C 0.036 174.734 174.700 -0.003 0.000 0.990 117 T CA -0.432 61.653 62.100 -0.025 0.000 0.976 117 T CB 1.763 70.649 68.868 0.029 0.000 0.970 117 T HN 0.845 nan 8.240 nan 0.000 0.438 118 Q N 2.714 122.509 119.800 -0.009 0.000 2.296 118 Q HA 0.443 4.783 4.340 -0.000 0.000 0.262 118 Q C -1.121 174.904 176.000 0.042 0.000 0.981 118 Q CA -0.109 55.706 55.803 0.020 0.000 0.905 118 Q CB 0.478 29.218 28.738 0.004 0.000 1.186 118 Q HN 0.496 nan 8.270 nan 0.000 0.399 119 V N 4.825 124.804 119.914 0.108 0.000 2.409 119 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 119 V C -0.616 175.529 176.094 0.085 0.000 1.020 119 V CA -0.595 61.749 62.300 0.073 0.000 0.848 119 V CB 1.945 33.799 31.823 0.052 0.000 0.990 119 V HN 0.918 nan 8.190 nan 0.000 0.430 120 T N 4.343 118.917 114.554 0.034 0.000 2.812 120 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 120 T C -0.561 174.149 174.700 0.018 0.000 0.990 120 T CA -0.530 61.590 62.100 0.032 0.000 0.960 120 T CB 1.738 70.618 68.868 0.020 0.000 0.948 120 T HN 0.338 nan 8.240 nan 0.000 0.438 121 V N 2.922 122.852 119.914 0.027 0.000 2.444 121 V HA 0.702 4.822 4.120 -0.000 0.000 0.294 121 V C 0.288 176.391 176.094 0.016 0.000 1.022 121 V CA -0.886 61.425 62.300 0.018 0.000 0.850 121 V CB 1.254 33.094 31.823 0.029 0.000 0.992 121 V HN 1.066 nan 8.190 nan 0.000 0.426 122 S N 3.247 118.951 115.700 0.007 0.000 2.786 122 S HA 0.921 5.391 4.470 -0.000 0.000 0.307 122 S C -0.219 174.383 174.600 0.003 0.000 1.121 122 S CA -0.596 57.608 58.200 0.005 0.000 0.975 122 S CB 2.169 65.370 63.200 0.002 0.000 1.220 122 S HN 0.790 nan 8.310 nan 0.000 0.550 123 S N 0.000 115.701 115.700 0.002 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.200 58.200 0.001 0.000 1.107 123 S CB 0.000 63.201 63.200 0.002 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517