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 2bse_1_E 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 0.000 176.118 176.094 0.040 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 Q N 2.289 122.121 119.800 0.054 0.000 2.084 3 Q HA 0.352 4.679 4.340 -0.021 0.000 0.194 3 Q C 0.145 176.184 176.000 0.066 0.000 0.969 3 Q CA 1.276 57.121 55.803 0.071 0.000 0.829 3 Q CB 0.447 29.242 28.738 0.095 0.000 0.904 3 Q HN 0.698 nan 8.270 nan 0.000 0.464 4 L N 0.682 121.933 121.223 0.047 0.000 2.354 4 L HA 0.430 4.758 4.340 -0.021 0.000 0.264 4 L C -0.412 176.464 176.870 0.010 0.000 1.008 4 L CA -0.529 54.322 54.840 0.018 0.000 0.819 4 L CB 2.198 44.242 42.059 -0.025 0.000 1.339 4 L HN -0.059 nan 8.230 nan 0.000 0.420 5 Q N 2.180 121.983 119.800 0.004 0.000 2.320 5 Q HA 0.355 4.682 4.340 -0.021 0.000 0.268 5 Q C -1.357 174.655 176.000 0.019 0.000 1.023 5 Q CA -0.429 55.383 55.803 0.014 0.000 0.744 5 Q CB 2.736 31.486 28.738 0.020 0.000 1.246 5 Q HN 0.563 nan 8.270 nan 0.000 0.462 6 E N 1.159 121.377 120.200 0.029 0.000 2.231 6 E HA 0.458 4.795 4.350 -0.021 0.000 0.277 6 E C -0.527 176.108 176.600 0.060 0.000 0.999 6 E CA -0.323 56.117 56.400 0.067 0.000 0.827 6 E CB 1.556 31.302 29.700 0.076 0.000 1.101 6 E HN 0.583 nan 8.360 nan 0.000 0.393 7 S N 0.898 116.642 115.700 0.073 0.000 2.685 7 S HA 0.889 5.346 4.470 -0.021 0.000 0.282 7 S C 0.326 174.940 174.600 0.024 0.000 1.159 7 S CA -0.325 57.901 58.200 0.043 0.000 0.833 7 S CB 1.718 64.944 63.200 0.043 0.000 1.151 7 S HN 0.914 nan 8.310 nan 0.000 0.485 8 G N -0.207 108.593 108.800 -0.000 0.000 2.584 8 G HA2 0.380 4.327 3.960 -0.021 0.000 0.229 8 G HA3 0.380 4.327 3.960 -0.021 0.000 0.229 8 G C 0.759 175.624 174.900 -0.058 0.000 1.320 8 G CA 0.297 45.376 45.100 -0.036 0.000 0.891 8 G HN 2.828 nan 8.290 nan 0.000 0.573 9 G N -2.240 106.498 108.800 -0.105 0.000 2.782 9 G HA2 0.474 4.421 3.960 -0.021 0.000 0.228 9 G HA3 0.474 4.421 3.960 -0.021 0.000 0.228 9 G C 1.040 175.897 174.900 -0.072 0.000 1.372 9 G CA 0.949 45.981 45.100 -0.112 0.000 0.862 9 G HN 3.286 nan 8.290 nan 0.000 0.547 10 G N -1.912 106.854 108.800 -0.057 0.000 2.317 10 G HA2 0.339 4.287 3.960 -0.021 0.000 0.196 10 G HA3 0.339 4.287 3.960 -0.021 0.000 0.196 10 G C -0.501 174.381 174.900 -0.030 0.000 1.255 10 G CA -0.048 45.032 45.100 -0.035 0.000 1.243 10 G HN 1.558 nan 8.290 nan 0.000 0.535 11 L N 0.406 121.614 121.223 -0.025 0.000 2.307 11 L HA 0.809 5.136 4.340 -0.021 0.000 0.282 11 L C -0.037 176.817 176.870 -0.027 0.000 1.051 11 L CA -0.918 53.911 54.840 -0.019 0.000 0.804 11 L CB 1.566 43.618 42.059 -0.012 0.000 1.197 11 L HN 0.683 nan 8.230 nan 0.000 0.431 12 V N 3.166 123.067 119.914 -0.023 0.000 3.120 12 V HA 0.330 4.438 4.120 -0.021 0.000 0.303 12 V C -0.797 175.287 176.094 -0.016 0.000 1.238 12 V CA -0.483 61.801 62.300 -0.028 0.000 1.008 12 V CB 2.649 34.445 31.823 -0.045 0.000 1.064 12 V HN 0.808 nan 8.190 nan 0.000 0.434 13 Q N 2.175 121.965 119.800 -0.017 0.000 2.318 13 Q HA 0.708 5.035 4.340 -0.021 0.000 0.222 13 Q C 0.115 176.111 176.000 -0.007 0.000 1.003 13 Q CA -0.011 55.785 55.803 -0.010 0.000 0.936 13 Q CB 1.182 29.913 28.738 -0.012 0.000 1.204 13 Q HN 1.021 nan 8.270 nan 0.000 0.524 14 A N 0.297 123.116 122.820 -0.003 0.000 2.440 14 A HA 0.449 4.757 4.320 -0.021 0.000 0.251 14 A C 1.029 178.612 177.584 -0.002 0.000 1.089 14 A CA 0.484 52.522 52.037 0.001 0.000 0.779 14 A CB -0.645 18.357 19.000 0.003 0.000 1.022 14 A HN 0.952 nan 8.150 nan 0.000 0.492 15 G N 1.417 110.218 108.800 0.002 0.000 2.166 15 G HA2 -0.060 3.887 3.960 -0.021 0.000 0.260 15 G HA3 -0.060 3.887 3.960 -0.021 0.000 0.260 15 G C 0.904 175.800 174.900 -0.008 0.000 0.986 15 G CA 0.986 46.086 45.100 -0.001 0.000 0.683 15 G HN 1.743 nan 8.290 nan 0.000 0.527 16 G N -0.979 107.813 108.800 -0.013 0.000 2.582 16 G HA2 0.662 4.609 3.960 -0.021 0.000 0.232 16 G HA3 0.662 4.609 3.960 -0.021 0.000 0.232 16 G C -0.021 174.855 174.900 -0.040 0.000 1.458 16 G CA 0.567 45.651 45.100 -0.026 0.000 1.062 16 G HN 1.009 nan 8.290 nan 0.000 0.566 17 S N -1.654 114.009 115.700 -0.061 0.000 2.541 17 S HA 0.643 5.100 4.470 -0.021 0.000 0.271 17 S C -1.647 172.880 174.600 -0.122 0.000 1.133 17 S CA -0.306 57.838 58.200 -0.093 0.000 0.876 17 S CB 1.926 65.076 63.200 -0.083 0.000 1.105 17 S HN 0.542 nan 8.310 nan 0.000 0.470 18 L N 1.845 122.958 121.223 -0.183 0.000 2.505 18 L HA 0.594 4.922 4.340 -0.021 0.000 0.259 18 L C -0.896 175.813 176.870 -0.269 0.000 0.952 18 L CA -0.233 54.482 54.840 -0.208 0.000 0.840 18 L CB 1.958 43.880 42.059 -0.228 0.000 1.358 18 L HN 0.664 nan 8.230 nan 0.000 0.409 19 R N 3.387 123.759 120.500 -0.214 0.000 2.589 19 R HA 0.816 5.143 4.340 -0.021 0.000 0.293 19 R C -1.707 174.456 176.300 -0.228 0.000 0.963 19 R CA -0.740 55.235 56.100 -0.208 0.000 0.905 19 R CB 1.449 31.689 30.300 -0.101 0.000 1.144 19 R HN 0.658 nan 8.270 nan 0.000 0.459 20 L N 1.379 122.426 121.223 -0.292 0.000 2.408 20 L HA 0.443 4.770 4.340 -0.021 0.000 0.268 20 L C -0.606 176.213 176.870 -0.085 0.000 0.986 20 L CA -0.566 54.090 54.840 -0.306 0.000 0.820 20 L CB 2.469 44.073 42.059 -0.759 0.000 1.303 20 L HN 0.576 nan 8.230 nan 0.000 0.411 21 S N 0.951 116.706 115.700 0.092 0.000 2.536 21 S HA 0.632 5.090 4.470 -0.021 0.000 0.298 21 S C -1.432 173.299 174.600 0.218 0.000 1.083 21 S CA -0.505 57.767 58.200 0.121 0.000 0.995 21 S CB 2.013 65.242 63.200 0.048 0.000 1.058 21 S HN 0.667 nan 8.310 nan 0.000 0.488 22 c N 3.588 122.249 118.600 0.102 0.000 2.887 22 c HA 0.652 5.210 4.570 -0.021 0.000 0.379 22 c C -0.062 174.000 174.090 -0.047 0.000 1.064 22 c CA -0.433 55.901 56.329 0.008 0.000 1.282 22 c CB -0.369 42.043 42.510 -0.164 0.000 1.749 22 c HN 1.003 nan 8.230 nan 0.000 0.489 23 T N 2.988 117.530 114.554 -0.020 0.000 2.929 23 T HA 0.834 5.171 4.350 -0.021 0.000 0.284 23 T C -0.071 174.646 174.700 0.028 0.000 1.014 23 T CA -0.090 62.014 62.100 0.007 0.000 1.051 23 T CB 1.765 70.641 68.868 0.013 0.000 1.028 23 T HN 1.604 nan 8.240 nan 0.000 0.485 24 A N 1.627 124.481 122.820 0.056 0.000 2.342 24 A HA 0.623 4.930 4.320 -0.021 0.000 0.323 24 A C 1.223 178.815 177.584 0.014 0.000 1.125 24 A CA -0.312 51.775 52.037 0.084 0.000 0.785 24 A CB 1.311 20.462 19.000 0.251 0.000 1.221 24 A HN 1.227 nan 8.150 nan 0.000 0.463 25 S N 1.638 117.345 115.700 0.013 0.000 2.428 25 S HA 0.073 4.530 4.470 -0.021 0.000 0.230 25 S C 0.891 175.450 174.600 -0.069 0.000 1.014 25 S CA 0.730 58.919 58.200 -0.019 0.000 0.957 25 S CB 0.006 63.206 63.200 -0.000 0.000 0.784 25 S HN 0.734 nan 8.310 nan 0.000 0.499 26 R N 0.143 120.582 120.500 -0.102 0.000 2.643 26 R HA 0.452 4.780 4.340 -0.021 0.000 0.269 26 R C -1.775 174.271 176.300 -0.423 0.000 1.037 26 R CA -0.640 55.343 56.100 -0.195 0.000 0.894 26 R CB 1.795 32.031 30.300 -0.107 0.000 1.238 26 R HN 0.157 nan 8.270 nan 0.000 0.459 27 R N 0.160 120.298 120.500 -0.604 0.000 2.297 27 R HA 0.175 4.502 4.340 -0.021 0.000 0.308 27 R C 1.093 177.115 176.300 -0.463 0.000 1.029 27 R CA 0.179 55.663 56.100 -1.026 0.000 0.929 27 R CB 1.145 30.888 30.300 -0.929 0.000 1.046 27 R HN 0.722 nan 8.270 nan 0.000 0.461 28 T N -0.785 113.630 114.554 -0.232 0.000 3.065 28 T HA 0.334 4.671 4.350 -0.021 0.000 0.252 28 T C 0.892 175.618 174.700 0.044 0.000 1.099 28 T CA 0.312 62.435 62.100 0.038 0.000 1.063 28 T CB 0.481 69.478 68.868 0.214 0.000 0.948 28 T HN 0.670 nan 8.240 nan 0.000 0.506 29 G N 1.124 109.951 108.800 0.044 0.000 2.367 29 G HA2 0.391 4.339 3.960 -0.021 0.000 0.272 29 G HA3 0.391 4.339 3.960 -0.021 0.000 0.272 29 G C -0.760 174.201 174.900 0.102 0.000 1.271 29 G CA -0.345 44.786 45.100 0.051 0.000 0.893 29 G HN 0.682 nan 8.290 nan 0.000 0.485 30 S N -1.107 114.649 115.700 0.093 0.000 2.634 30 S HA 0.451 4.908 4.470 -0.021 0.000 0.261 30 S C 0.644 175.340 174.600 0.159 0.000 1.271 30 S CA 0.738 59.008 58.200 0.117 0.000 0.985 30 S CB 0.775 64.024 63.200 0.082 0.000 0.968 30 S HN 1.539 nan 8.310 nan 0.000 0.568 31 N N 0.029 118.839 118.700 0.183 0.000 2.714 31 N HA -0.152 4.576 4.740 -0.021 0.000 0.252 31 N C -0.836 174.770 175.510 0.159 0.000 1.014 31 N CA 0.879 54.023 53.050 0.156 0.000 0.735 31 N CB -1.111 37.394 38.487 0.029 0.000 0.924 31 N HN 0.680 nan 8.380 nan 0.000 0.540 32 W N 0.873 122.202 121.300 0.050 0.000 2.381 32 W HA 0.317 4.978 4.660 0.003 0.000 0.321 32 W C -0.487 176.107 176.519 0.125 0.000 1.407 32 W CA -0.285 57.074 57.345 0.023 0.000 1.274 32 W CB 0.257 29.678 29.460 -0.065 0.000 1.310 32 W HN 0.137 nan 8.180 nan 0.000 0.551 33 C N 8.320 127.355 119.300 -0.442 0.000 2.498 33 C HA 0.594 5.041 4.460 -0.021 0.000 0.316 33 C C 0.194 174.966 174.990 -0.363 0.000 1.209 33 C CA -0.706 58.195 59.018 -0.195 0.000 1.518 33 C CB 1.129 28.851 27.740 -0.030 0.000 2.147 33 C HN 0.588 nan 8.230 nan 0.000 0.483 34 M N 2.755 122.311 119.600 -0.074 0.000 2.464 34 M HA 0.754 5.222 4.480 -0.021 0.000 0.308 34 M C 0.156 176.443 176.300 -0.022 0.000 1.127 34 M CA -0.020 55.212 55.300 -0.114 0.000 0.913 34 M CB 2.136 34.702 32.600 -0.057 0.000 1.689 34 M HN 0.932 nan 8.290 nan 0.000 0.445 35 G N 1.101 109.787 108.800 -0.191 0.000 2.494 35 G HA2 0.586 4.533 3.960 -0.021 0.000 0.308 35 G HA3 0.586 4.533 3.960 -0.021 0.000 0.308 35 G C -2.663 172.057 174.900 -0.300 0.000 1.263 35 G CA -0.510 44.533 45.100 -0.095 0.000 0.840 35 G HN 0.660 nan 8.290 nan 0.000 0.479 36 W N -0.383 120.882 121.300 -0.058 0.000 3.022 36 W HA 0.661 5.309 4.660 -0.020 0.000 0.335 36 W C -1.632 174.849 176.519 -0.064 0.000 1.133 36 W CA -0.785 56.572 57.345 0.020 0.000 1.219 36 W CB 2.372 31.911 29.460 0.131 0.000 1.409 36 W HN 0.303 nan 8.180 nan 0.000 0.507 37 F N 1.435 121.529 119.950 0.239 0.000 2.458 37 F HA 0.482 4.996 4.527 -0.023 0.000 0.330 37 F C 0.446 176.347 175.800 0.169 0.000 1.082 37 F CA -0.888 57.225 58.000 0.189 0.000 0.995 37 F CB 1.648 40.743 39.000 0.159 0.000 1.170 37 F HN 0.019 nan 8.300 nan 0.000 0.478 38 R N 2.625 123.265 120.500 0.233 0.000 2.320 38 R HA 0.252 4.580 4.340 -0.021 0.000 0.319 38 R C -1.065 175.269 176.300 0.058 0.000 0.969 38 R CA -0.462 55.617 56.100 -0.035 0.000 0.857 38 R CB 0.834 31.106 30.300 -0.046 0.000 1.160 38 R HN 0.716 nan 8.270 nan 0.000 0.491 39 Q N 5.696 125.529 119.800 0.056 0.000 2.400 39 Q HA 0.263 4.590 4.340 -0.021 0.000 0.255 39 Q C -1.014 175.003 176.000 0.029 0.000 1.008 39 Q CA -0.619 55.243 55.803 0.099 0.000 0.841 39 Q CB 0.934 29.797 28.738 0.209 0.000 1.220 39 Q HN 0.569 nan 8.270 nan 0.000 0.474 40 L N 2.140 123.376 121.223 0.021 0.000 2.436 40 L HA 0.363 4.691 4.340 -0.021 0.000 0.265 40 L C 0.511 177.400 176.870 0.032 0.000 1.168 40 L CA -0.462 54.387 54.840 0.015 0.000 0.815 40 L CB 0.714 42.782 42.059 0.016 0.000 1.109 40 L HN 0.689 nan 8.230 nan 0.000 0.462 41 A N 2.175 125.013 122.820 0.029 0.000 2.569 41 A HA 0.372 4.679 4.320 -0.021 0.000 0.288 41 A C 1.245 178.847 177.584 0.031 0.000 1.326 41 A CA 0.770 52.827 52.037 0.033 0.000 0.978 41 A CB -1.391 17.627 19.000 0.029 0.000 1.054 41 A HN 1.098 nan 8.150 nan 0.000 0.558 42 G N 1.263 110.083 108.800 0.035 0.000 2.254 42 G HA2 -0.197 3.750 3.960 -0.021 0.000 0.225 42 G HA3 -0.197 3.750 3.960 -0.021 0.000 0.225 42 G C 0.625 175.542 174.900 0.027 0.000 1.003 42 G CA 0.295 45.413 45.100 0.028 0.000 0.622 42 G HN 0.661 nan 8.290 nan 0.000 0.507 43 K N 1.033 121.451 120.400 0.030 0.000 2.118 43 K HA 0.370 4.677 4.320 -0.021 0.000 0.240 43 K C 0.329 176.951 176.600 0.037 0.000 1.035 43 K CA -0.352 55.953 56.287 0.030 0.000 0.899 43 K CB 0.306 32.824 32.500 0.030 0.000 1.085 43 K HN 0.290 nan 8.250 nan 0.000 0.498 44 E N 2.450 122.673 120.200 0.038 0.000 2.223 44 E HA 0.168 4.506 4.350 -0.021 0.000 0.282 44 E C -2.140 174.504 176.600 0.073 0.000 1.046 44 E CA -1.718 54.708 56.400 0.044 0.000 0.857 44 E CB 0.709 30.431 29.700 0.037 0.000 1.055 44 E HN 0.197 nan 8.360 nan 0.000 0.409 45 P HA -0.066 nan 4.420 nan 0.000 0.266 45 P C -0.692 176.750 177.300 0.237 0.000 1.195 45 P CA 0.509 63.708 63.100 0.165 0.000 0.768 45 P CB 0.395 32.178 31.700 0.138 0.000 0.838 46 E N 1.863 122.242 120.200 0.298 0.000 2.331 46 E HA 0.358 4.695 4.350 -0.021 0.000 0.275 46 E C -1.070 175.616 176.600 0.143 0.000 0.895 46 E CA -1.078 55.472 56.400 0.250 0.000 0.753 46 E CB 1.215 30.994 29.700 0.132 0.000 1.216 46 E HN 0.197 nan 8.360 nan 0.000 0.434 47 L N 4.337 125.489 121.223 -0.118 0.000 2.500 47 L HA 0.061 4.389 4.340 -0.021 0.000 0.272 47 L C 0.313 177.113 176.870 -0.118 0.000 1.149 47 L CA 0.316 54.793 54.840 -0.606 0.000 0.897 47 L CB 1.355 43.058 42.059 -0.594 0.000 1.178 47 L HN 0.777 nan 8.230 nan 0.000 0.473 48 V N 6.440 126.317 119.914 -0.061 0.000 3.085 48 V HA 0.159 4.266 4.120 -0.021 0.000 0.245 48 V C 0.361 176.526 176.094 0.118 0.000 1.114 48 V CA 0.470 62.831 62.300 0.102 0.000 1.108 48 V CB 1.320 33.268 31.823 0.208 0.000 0.798 48 V HN 0.559 nan 8.190 nan 0.000 0.471 49 V N -0.374 119.607 119.914 0.112 0.000 3.000 49 V HA 0.856 4.963 4.120 -0.021 0.000 0.300 49 V C -1.285 174.822 176.094 0.023 0.000 1.251 49 V CA 0.257 62.593 62.300 0.060 0.000 0.972 49 V CB 1.806 33.756 31.823 0.212 0.000 1.065 49 V HN 0.489 nan 8.190 nan 0.000 0.431 50 A N 5.071 127.824 122.820 -0.112 0.000 2.608 50 A HA 0.915 5.222 4.320 -0.021 0.000 0.292 50 A C -2.142 175.451 177.584 0.015 0.000 1.066 50 A CA -0.432 51.590 52.037 -0.025 0.000 0.676 50 A CB 1.872 20.856 19.000 -0.027 0.000 1.277 50 A HN 1.554 nan 8.150 nan 0.000 0.413 51 L N 0.908 122.285 121.223 0.257 0.000 2.431 51 L HA 0.610 4.937 4.340 -0.021 0.000 0.266 51 L C -0.721 176.383 176.870 0.390 0.000 0.978 51 L CA -0.452 54.562 54.840 0.290 0.000 0.822 51 L CB 2.005 44.140 42.059 0.126 0.000 1.310 51 L HN 0.846 nan 8.230 nan 0.000 0.409 52 N N 2.553 121.463 118.700 0.349 0.000 2.419 52 N HA 0.271 4.998 4.740 -0.021 0.000 0.264 52 N C 0.220 175.905 175.510 0.293 0.000 1.031 52 N CA -0.276 52.918 53.050 0.240 0.000 0.951 52 N CB 0.781 39.303 38.487 0.058 0.000 1.101 52 N HN 0.556 nan 8.380 nan 0.000 0.488 53 F N 1.383 121.465 119.950 0.220 0.000 2.206 53 F HA -0.017 4.500 4.527 -0.017 0.000 0.298 53 F C 1.618 177.526 175.800 0.180 0.000 1.090 53 F CA 0.854 58.996 58.000 0.237 0.000 1.323 53 F CB 0.117 39.330 39.000 0.354 0.000 1.028 53 F HN 0.566 nan 8.300 nan 0.000 0.492 54 D N -1.937 118.686 120.400 0.371 0.000 2.224 54 D HA -0.144 4.484 4.640 -0.021 0.000 0.205 54 D C 1.392 177.702 176.300 0.016 0.000 0.965 54 D CA 1.381 55.491 54.000 0.183 0.000 0.852 54 D CB -0.218 40.702 40.800 0.201 0.000 0.947 54 D HN 0.296 nan 8.370 nan 0.000 0.494 55 Y N -0.470 119.880 120.300 0.083 0.000 2.430 55 Y HA 0.129 4.666 4.550 -0.021 0.000 0.248 55 Y C 0.096 176.031 175.900 0.058 0.000 1.108 55 Y CA -0.251 57.883 58.100 0.056 0.000 1.264 55 Y CB 0.735 39.215 38.460 0.034 0.000 1.172 55 Y HN -0.242 nan 8.280 nan 0.000 0.520 56 D N 0.646 121.156 120.400 0.182 0.000 2.723 56 D HA -0.210 4.417 4.640 -0.021 0.000 0.236 56 D C -0.460 175.923 176.300 0.139 0.000 1.138 56 D CA 0.851 54.914 54.000 0.105 0.000 0.676 56 D CB -0.880 39.957 40.800 0.063 0.000 1.069 56 D HN 0.235 nan 8.370 nan 0.000 0.430 57 M N -0.519 119.197 119.600 0.194 0.000 2.644 57 M HA 0.474 4.942 4.480 -0.021 0.000 0.304 57 M C 0.158 176.618 176.300 0.267 0.000 1.215 57 M CA -0.598 54.830 55.300 0.213 0.000 0.871 57 M CB 2.391 35.130 32.600 0.231 0.000 1.740 57 M HN 0.112 nan 8.290 nan 0.000 0.464 58 T N -1.436 113.220 114.554 0.171 0.000 2.924 58 T HA 0.634 4.971 4.350 -0.021 0.000 0.291 58 T C -1.483 173.082 174.700 -0.224 0.000 1.045 58 T CA -0.690 61.385 62.100 -0.041 0.000 1.015 58 T CB 1.839 70.588 68.868 -0.198 0.000 1.103 58 T HN 0.603 nan 8.240 nan 0.000 0.496 59 Y N 1.032 120.883 120.300 -0.750 0.000 2.409 59 Y HA 0.657 5.194 4.550 -0.022 0.000 0.343 59 Y C -2.021 173.443 175.900 -0.726 0.000 0.973 59 Y CA -1.441 56.221 58.100 -0.729 0.000 1.064 59 Y CB 1.511 39.339 38.460 -1.054 0.000 1.207 59 Y HN 0.763 nan 8.280 nan 0.000 0.452 60 Y N 3.424 123.145 120.300 -0.965 0.000 2.499 60 Y HA 0.743 5.281 4.550 -0.020 0.000 0.347 60 Y C 0.045 175.331 175.900 -1.023 0.000 0.987 60 Y CA -1.043 56.621 58.100 -0.726 0.000 1.044 60 Y CB 1.815 40.063 38.460 -0.353 0.000 1.245 60 Y HN 0.814 nan 8.280 nan 0.000 0.461 61 A N 1.484 124.064 122.820 -0.400 0.000 2.371 61 A HA 0.186 4.493 4.320 -0.021 0.000 0.257 61 A C 0.889 178.366 177.584 -0.177 0.000 1.089 61 A CA -0.331 51.566 52.037 -0.234 0.000 0.794 61 A CB 0.204 19.167 19.000 -0.061 0.000 1.029 61 A HN 0.919 nan 8.150 nan 0.000 0.488 62 D N 1.196 121.528 120.400 -0.113 0.000 2.158 62 D HA -0.157 4.471 4.640 -0.021 0.000 0.197 62 D C 2.115 178.346 176.300 -0.114 0.000 0.995 62 D CA 2.135 56.078 54.000 -0.094 0.000 0.846 62 D CB -0.130 40.642 40.800 -0.047 0.000 0.941 62 D HN 0.644 nan 8.370 nan 0.000 0.456 63 S N 0.188 115.818 115.700 -0.116 0.000 2.423 63 S HA -0.090 4.368 4.470 -0.021 0.000 0.231 63 S C 2.081 176.539 174.600 -0.237 0.000 1.014 63 S CA 0.954 59.071 58.200 -0.139 0.000 0.965 63 S CB -0.167 62.969 63.200 -0.107 0.000 0.785 63 S HN 0.307 nan 8.310 nan 0.000 0.495 64 V N -2.372 117.354 119.914 -0.313 0.000 3.528 64 V HA 0.424 4.532 4.120 -0.021 0.000 0.294 64 V C 0.221 176.088 176.094 -0.379 0.000 1.404 64 V CA -0.686 61.288 62.300 -0.543 0.000 1.065 64 V CB -0.713 30.534 31.823 -0.959 0.000 0.904 64 V HN 0.105 nan 8.190 nan 0.000 0.435 65 K N 1.746 121.989 120.400 -0.261 0.000 2.430 65 K HA 0.416 4.723 4.320 -0.021 0.000 0.280 65 K C 1.405 177.851 176.600 -0.256 0.000 1.063 65 K CA 1.370 57.503 56.287 -0.257 0.000 1.071 65 K CB 0.034 32.428 32.500 -0.177 0.000 0.899 65 K HN 0.724 nan 8.250 nan 0.000 0.473 66 G N 3.634 112.233 108.800 -0.335 0.000 2.268 66 G HA2 -0.340 3.608 3.960 -0.021 0.000 0.240 66 G HA3 -0.340 3.608 3.960 -0.021 0.000 0.240 66 G C 0.954 175.758 174.900 -0.160 0.000 1.010 66 G CA 0.440 45.398 45.100 -0.237 0.000 0.618 66 G HN 0.655 nan 8.290 nan 0.000 0.516 67 R N -0.928 119.496 120.500 -0.128 0.000 2.156 67 R HA 0.386 4.713 4.340 -0.021 0.000 0.207 67 R C 0.450 176.899 176.300 0.248 0.000 1.040 67 R CA 0.510 56.624 56.100 0.022 0.000 1.013 67 R CB 0.106 30.404 30.300 -0.003 0.000 0.931 67 R HN 0.273 nan 8.270 nan 0.000 0.465 68 F N 0.622 120.468 119.950 -0.173 0.000 2.425 68 F HA 0.407 4.922 4.527 -0.020 0.000 0.331 68 F C 0.141 175.867 175.800 -0.122 0.000 1.085 68 F CA -1.179 56.756 58.000 -0.109 0.000 1.028 68 F CB 1.897 40.890 39.000 -0.011 0.000 1.177 68 F HN -0.262 nan 8.300 nan 0.000 0.487 69 T N 2.303 116.941 114.554 0.140 0.000 2.928 69 T HA 0.512 4.849 4.350 -0.021 0.000 0.296 69 T C -0.945 173.881 174.700 0.209 0.000 1.000 69 T CA -0.547 61.658 62.100 0.175 0.000 0.989 69 T CB 1.824 70.721 68.868 0.049 0.000 1.005 69 T HN 0.236 nan 8.240 nan 0.000 0.442 70 V N 3.621 123.727 119.914 0.320 0.000 2.513 70 V HA 0.852 4.959 4.120 -0.021 0.000 0.299 70 V C -0.082 176.121 176.094 0.182 0.000 1.035 70 V CA -0.350 62.081 62.300 0.218 0.000 0.889 70 V CB 1.792 33.725 31.823 0.183 0.000 0.988 70 V HN 1.135 nan 8.190 nan 0.000 0.440 71 S N 5.327 121.144 115.700 0.194 0.000 2.638 71 S HA 0.861 5.319 4.470 -0.021 0.000 0.274 71 S C -0.812 173.934 174.600 0.242 0.000 1.157 71 S CA -1.145 57.151 58.200 0.160 0.000 0.826 71 S CB 2.496 65.765 63.200 0.115 0.000 1.139 71 S HN 0.861 nan 8.310 nan 0.000 0.474 72 R N 0.009 120.596 120.500 0.146 0.000 3.029 72 R HA 0.677 5.004 4.340 -0.021 0.000 0.239 72 R C -0.500 175.932 176.300 0.220 0.000 1.351 72 R CA -0.886 55.334 56.100 0.201 0.000 1.052 72 R CB 0.433 30.651 30.300 -0.136 0.000 1.354 72 R HN 0.547 nan 8.270 nan 0.000 0.499 73 D N -1.015 119.549 120.400 0.274 0.000 2.928 73 D HA 0.196 4.823 4.640 -0.021 0.000 0.265 73 D C 0.359 176.737 176.300 0.131 0.000 1.542 73 D CA 1.255 55.366 54.000 0.185 0.000 1.133 73 D CB 0.735 41.677 40.800 0.238 0.000 1.057 73 D HN 0.601 nan 8.370 nan 0.000 0.331 74 S N -1.477 114.321 115.700 0.163 0.000 4.340 74 S HA 0.247 4.704 4.470 -0.021 0.000 0.177 74 S C 1.447 176.154 174.600 0.177 0.000 1.243 74 S CA 0.181 58.463 58.200 0.137 0.000 1.127 74 S CB -0.007 63.248 63.200 0.091 0.000 2.035 74 S HN 0.182 nan 8.310 nan 0.000 0.741 75 G N 1.291 110.167 108.800 0.127 0.000 2.848 75 G HA2 0.085 4.032 3.960 -0.021 0.000 0.208 75 G HA3 0.085 4.032 3.960 -0.021 0.000 0.208 75 G C 0.930 175.894 174.900 0.107 0.000 1.152 75 G CA 0.113 45.275 45.100 0.103 0.000 0.789 75 G HN 0.511 nan 8.290 nan 0.000 0.531 76 K N 0.030 120.521 120.400 0.150 0.000 2.360 76 K HA -0.104 4.203 4.320 -0.021 0.000 0.201 76 K C 0.896 177.575 176.600 0.133 0.000 1.046 76 K CA 0.542 56.916 56.287 0.145 0.000 0.940 76 K CB -0.155 32.464 32.500 0.198 0.000 0.748 76 K HN 0.295 nan 8.250 nan 0.000 0.465 77 N N 0.736 119.543 118.700 0.179 0.000 2.727 77 N HA -0.141 4.586 4.740 -0.021 0.000 0.249 77 N C -1.525 174.086 175.510 0.170 0.000 1.048 77 N CA 0.966 54.075 53.050 0.098 0.000 0.714 77 N CB -0.527 37.910 38.487 -0.084 0.000 0.959 77 N HN 0.099 nan 8.380 nan 0.000 0.544 78 T N -0.833 113.900 114.554 0.297 0.000 2.893 78 T HA 0.599 4.937 4.350 -0.021 0.000 0.293 78 T C -0.448 174.341 174.700 0.150 0.000 1.027 78 T CA -0.566 61.595 62.100 0.103 0.000 0.988 78 T CB 2.458 71.258 68.868 -0.114 0.000 1.043 78 T HN -0.099 nan 8.240 nan 0.000 0.461 79 V N 2.931 122.858 119.914 0.022 0.000 2.540 79 V HA 0.477 4.585 4.120 -0.021 0.000 0.302 79 V C -1.421 174.698 176.094 0.042 0.000 1.035 79 V CA -0.838 61.536 62.300 0.123 0.000 0.873 79 V CB 1.221 33.197 31.823 0.254 0.000 0.992 79 V HN 0.831 nan 8.190 nan 0.000 0.428 80 Y N 5.029 125.477 120.300 0.248 0.000 2.341 80 Y HA 0.640 5.176 4.550 -0.022 0.000 0.337 80 Y C -0.151 175.784 175.900 0.058 0.000 1.014 80 Y CA -0.771 57.416 58.100 0.144 0.000 1.111 80 Y CB 1.719 40.221 38.460 0.069 0.000 1.194 80 Y HN 0.481 nan 8.280 nan 0.000 0.462 81 L N 4.308 125.517 121.223 -0.024 0.000 2.318 81 L HA 0.471 4.799 4.340 -0.021 0.000 0.277 81 L C -0.845 175.840 176.870 -0.307 0.000 1.008 81 L CA -0.799 53.884 54.840 -0.262 0.000 0.846 81 L CB 1.173 42.769 42.059 -0.771 0.000 1.220 81 L HN 0.634 nan 8.230 nan 0.000 0.423 82 Q N 4.954 124.632 119.800 -0.202 0.000 2.322 82 Q HA 0.561 4.889 4.340 -0.021 0.000 0.256 82 Q C -1.266 174.522 176.000 -0.354 0.000 0.960 82 Q CA 0.209 55.876 55.803 -0.226 0.000 0.934 82 Q CB 1.044 29.714 28.738 -0.113 0.000 1.200 82 Q HN 0.716 nan 8.270 nan 0.000 0.435 83 M N 3.879 123.189 119.600 -0.484 0.000 2.268 83 M HA 0.506 4.974 4.480 -0.021 0.000 0.344 83 M C -0.753 175.399 176.300 -0.247 0.000 1.106 83 M CA -0.639 54.269 55.300 -0.654 0.000 1.010 83 M CB 1.473 33.464 32.600 -1.015 0.000 1.649 83 M HN 0.542 nan 8.290 nan 0.000 0.443 84 N N 0.533 119.207 118.700 -0.043 0.000 2.321 84 N HA 0.404 5.132 4.740 -0.021 0.000 0.290 84 N C -0.847 174.711 175.510 0.081 0.000 1.212 84 N CA -0.535 52.519 53.050 0.007 0.000 0.767 84 N CB 1.971 40.455 38.487 -0.006 0.000 1.494 84 N HN 0.685 nan 8.380 nan 0.000 0.479 85 S N 0.100 115.821 115.700 0.035 0.000 3.572 85 S HA -0.190 4.267 4.470 -0.021 0.000 0.394 85 S C -0.255 174.383 174.600 0.063 0.000 0.923 85 S CA -0.005 58.216 58.200 0.034 0.000 1.291 85 S CB -1.425 61.785 63.200 0.017 0.000 0.914 85 S HN 0.397 nan 8.310 nan 0.000 0.545 86 L N 1.733 122.993 121.223 0.061 0.000 2.315 86 L HA 0.310 4.637 4.340 -0.021 0.000 0.283 86 L C 0.789 177.691 176.870 0.053 0.000 1.089 86 L CA 0.776 55.667 54.840 0.085 0.000 0.833 86 L CB 0.520 42.611 42.059 0.054 0.000 1.170 86 L HN 0.242 nan 8.230 nan 0.000 0.442 87 K N 5.595 126.028 120.400 0.055 0.000 2.118 87 K HA 0.280 4.587 4.320 -0.021 0.000 0.264 87 K C -1.437 175.188 176.600 0.041 0.000 1.000 87 K CA -1.471 54.836 56.287 0.032 0.000 0.929 87 K CB 0.776 33.285 32.500 0.015 0.000 1.021 87 K HN 0.293 nan 8.250 nan 0.000 0.463 88 P HA -0.175 nan 4.420 nan 0.000 0.230 88 P C 0.152 177.474 177.300 0.035 0.000 1.158 88 P CA 1.215 64.334 63.100 0.031 0.000 0.769 88 P CB 0.138 31.850 31.700 0.020 0.000 0.807 89 E N -0.234 119.986 120.200 0.033 0.000 2.463 89 E HA 0.012 4.349 4.350 -0.021 0.000 0.193 89 E C -0.023 176.607 176.600 0.050 0.000 1.041 89 E CA 0.073 56.492 56.400 0.032 0.000 0.879 89 E CB -0.424 29.286 29.700 0.017 0.000 0.997 89 E HN 0.156 nan 8.360 nan 0.000 0.478 90 D N 1.557 122.007 120.400 0.083 0.000 2.369 90 D HA -0.031 4.596 4.640 -0.021 0.000 0.211 90 D C -0.066 176.355 176.300 0.201 0.000 1.077 90 D CA 0.311 54.403 54.000 0.153 0.000 0.842 90 D CB 0.659 41.580 40.800 0.202 0.000 0.947 90 D HN 0.199 nan 8.370 nan 0.000 0.509 91 T N -0.403 114.228 114.554 0.128 0.000 2.793 91 T HA 0.522 4.860 4.350 -0.021 0.000 0.289 91 T C 0.085 174.839 174.700 0.089 0.000 0.956 91 T CA -0.538 61.633 62.100 0.119 0.000 1.177 91 T CB 0.949 69.859 68.868 0.070 0.000 0.897 91 T HN 0.055 nan 8.240 nan 0.000 0.533 92 A N 3.628 126.515 122.820 0.111 0.000 2.586 92 A HA 0.669 4.976 4.320 -0.021 0.000 0.290 92 A C -0.977 176.598 177.584 -0.015 0.000 1.086 92 A CA -1.117 50.897 52.037 -0.039 0.000 0.665 92 A CB 1.143 19.968 19.000 -0.292 0.000 1.279 92 A HN 1.066 nan 8.150 nan 0.000 0.423 93 I N 1.118 121.636 120.570 -0.086 0.000 2.291 93 I HA 0.514 4.672 4.170 -0.021 0.000 0.290 93 I C -1.485 174.484 176.117 -0.246 0.000 1.050 93 I CA -0.366 60.855 61.300 -0.133 0.000 1.245 93 I CB -0.009 37.893 38.000 -0.163 0.000 1.405 93 I HN 0.487 nan 8.210 nan 0.000 0.478 94 Y N 7.146 127.363 120.300 -0.139 0.000 2.404 94 Y HA 0.305 4.842 4.550 -0.022 0.000 0.344 94 Y C -0.664 175.240 175.900 0.008 0.000 0.995 94 Y CA 0.105 58.228 58.100 0.037 0.000 1.201 94 Y CB 0.415 38.882 38.460 0.012 0.000 1.151 94 Y HN 0.416 nan 8.280 nan 0.000 0.517 95 Y N 2.083 122.518 120.300 0.225 0.000 2.320 95 Y HA 0.326 4.863 4.550 -0.022 0.000 0.334 95 Y C 0.426 176.099 175.900 -0.380 0.000 1.055 95 Y CA -0.822 57.164 58.100 -0.191 0.000 1.143 95 Y CB 0.948 39.049 38.460 -0.599 0.000 1.193 95 Y HN 0.615 nan 8.280 nan 0.000 0.477 96 c N 3.557 121.875 118.600 -0.470 0.000 2.536 96 c HA 0.860 5.418 4.570 -0.021 0.000 0.396 96 c C 0.063 173.717 174.090 -0.727 0.000 1.279 96 c CA -0.281 55.516 56.329 -0.886 0.000 2.148 96 c CB -1.239 40.840 42.510 -0.719 0.000 2.584 96 c HN 0.888 nan 8.230 nan 0.000 0.579 97 A N 4.082 126.548 122.820 -0.590 0.000 2.459 97 A HA 0.836 5.143 4.320 -0.021 0.000 0.296 97 A C -0.823 176.680 177.584 -0.134 0.000 1.039 97 A CA 0.081 51.925 52.037 -0.320 0.000 0.698 97 A CB 1.061 19.813 19.000 -0.414 0.000 1.261 97 A HN 1.946 nan 8.150 nan 0.000 0.405 98 A N 2.321 125.162 122.820 0.035 0.000 2.371 98 A HA 0.954 5.262 4.320 -0.021 0.000 0.311 98 A C -0.222 177.302 177.584 -0.101 0.000 1.068 98 A CA -0.519 51.407 52.037 -0.186 0.000 0.744 98 A CB 1.145 19.887 19.000 -0.431 0.000 1.239 98 A HN 1.616 nan 8.150 nan 0.000 0.435 99 R N 0.246 120.516 120.500 -0.383 0.000 2.739 99 R HA 0.722 5.050 4.340 -0.021 0.000 0.271 99 R C -1.269 174.837 176.300 -0.323 0.000 1.010 99 R CA -0.277 55.613 56.100 -0.350 0.000 0.897 99 R CB 1.472 31.415 30.300 -0.597 0.000 1.236 99 R HN 0.752 nan 8.270 nan 0.000 0.466 100 S N 0.335 115.989 115.700 -0.076 0.000 2.438 100 S HA 0.603 5.060 4.470 -0.021 0.000 0.316 100 S C 0.444 175.017 174.600 -0.045 0.000 1.084 100 S CA 0.472 58.705 58.200 0.054 0.000 1.107 100 S CB 0.779 64.099 63.200 0.199 0.000 0.981 100 S HN 1.105 nan 8.310 nan 0.000 0.466 101 G N 2.480 111.238 108.800 -0.070 0.000 2.870 101 G HA2 0.381 4.329 3.960 -0.021 0.000 0.216 101 G HA3 0.381 4.329 3.960 -0.021 0.000 0.216 101 G C 0.830 175.633 174.900 -0.161 0.000 0.973 101 G CA 0.180 45.220 45.100 -0.100 0.000 0.807 101 G HN 1.962 nan 8.290 nan 0.000 0.573 102 G N -0.749 107.917 108.800 -0.223 0.000 2.483 102 G HA2 0.242 4.189 3.960 -0.021 0.000 0.521 102 G HA3 0.242 4.189 3.960 -0.021 0.000 0.521 102 G C -0.254 174.482 174.900 -0.273 0.000 1.278 102 G CA -0.434 44.440 45.100 -0.377 0.000 0.965 102 G HN 0.963 nan 8.290 nan 0.000 0.504 103 F N 0.819 120.716 119.950 -0.087 0.000 2.484 103 F HA 0.571 5.086 4.527 -0.021 0.000 0.360 103 F C 1.093 176.845 175.800 -0.081 0.000 1.101 103 F CA 0.461 58.409 58.000 -0.087 0.000 1.251 103 F CB 1.652 40.548 39.000 -0.174 0.000 1.132 103 F HN 0.489 nan 8.300 nan 0.000 0.570 104 S N 1.236 117.067 115.700 0.217 0.000 2.540 104 S HA 0.271 4.729 4.470 -0.021 0.000 0.275 104 S C 0.302 175.061 174.600 0.265 0.000 1.123 104 S CA -0.626 57.676 58.200 0.170 0.000 0.907 104 S CB 1.895 65.156 63.200 0.101 0.000 1.081 104 S HN 0.579 nan 8.310 nan 0.000 0.476 105 S N 2.378 118.175 115.700 0.163 0.000 2.436 105 S HA 0.099 4.556 4.470 -0.021 0.000 0.228 105 S C 0.739 175.529 174.600 0.318 0.000 1.014 105 S CA 0.268 58.587 58.200 0.199 0.000 0.950 105 S CB -0.344 62.913 63.200 0.094 0.000 0.784 105 S HN 0.761 nan 8.310 nan 0.000 0.504 106 N N 1.354 120.196 118.700 0.238 0.000 2.470 106 N HA 0.081 4.809 4.740 -0.021 0.000 0.268 106 N C 1.150 176.776 175.510 0.193 0.000 1.136 106 N CA -0.219 52.924 53.050 0.155 0.000 0.961 106 N CB 0.430 38.959 38.487 0.069 0.000 1.067 106 N HN 0.117 nan 8.380 nan 0.000 0.468 107 R N 2.752 123.235 120.500 -0.028 0.000 2.200 107 R HA -0.189 4.138 4.340 -0.021 0.000 0.234 107 R C 1.197 177.406 176.300 -0.153 0.000 1.127 107 R CA 0.988 56.907 56.100 -0.301 0.000 0.989 107 R CB -0.122 29.842 30.300 -0.561 0.000 0.869 107 R HN 0.784 nan 8.270 nan 0.000 0.459 108 E N 0.034 120.185 120.200 -0.081 0.000 3.145 108 E HA -0.299 4.038 4.350 -0.021 0.000 0.365 108 E C -0.484 176.074 176.600 -0.071 0.000 1.238 108 E CA 1.695 58.054 56.400 -0.069 0.000 1.180 108 E CB -0.368 29.310 29.700 -0.037 0.000 1.144 108 E HN 0.138 nan 8.360 nan 0.000 0.435 109 L N 1.539 122.720 121.223 -0.071 0.000 2.313 109 L HA 0.266 4.593 4.340 -0.021 0.000 0.273 109 L C -1.288 175.503 176.870 -0.132 0.000 1.028 109 L CA -0.155 54.639 54.840 -0.076 0.000 0.871 109 L CB 0.120 42.127 42.059 -0.086 0.000 1.242 109 L HN 0.336 nan 8.230 nan 0.000 0.434 110 Y N 3.151 123.444 120.300 -0.011 0.000 2.575 110 Y HA 0.196 4.732 4.550 -0.023 0.000 0.326 110 Y C 1.546 177.483 175.900 0.060 0.000 0.979 110 Y CA -0.561 57.569 58.100 0.050 0.000 1.286 110 Y CB 1.044 39.609 38.460 0.175 0.000 1.093 110 Y HN 0.548 nan 8.280 nan 0.000 0.501 111 D N 2.412 122.888 120.400 0.127 0.000 2.220 111 D HA -0.163 4.464 4.640 -0.021 0.000 0.198 111 D C 1.000 177.399 176.300 0.166 0.000 1.001 111 D CA 1.347 55.424 54.000 0.128 0.000 0.875 111 D CB 0.274 41.158 40.800 0.141 0.000 0.921 111 D HN 0.649 nan 8.370 nan 0.000 0.454 112 G N -0.626 108.291 108.800 0.195 0.000 2.372 112 G HA2 0.344 4.291 3.960 -0.021 0.000 0.323 112 G HA3 0.344 4.291 3.960 -0.021 0.000 0.323 112 G C -1.456 173.598 174.900 0.257 0.000 1.152 112 G CA -0.539 44.672 45.100 0.184 0.000 0.906 112 G HN 0.116 nan 8.290 nan 0.000 0.460 113 W N 3.642 124.945 121.300 0.006 0.000 2.728 113 W HA 0.486 5.132 4.660 -0.022 0.000 0.324 113 W C 0.146 176.676 176.519 0.018 0.000 1.012 113 W CA -1.094 56.237 57.345 -0.022 0.000 1.279 113 W CB 1.464 30.890 29.460 -0.057 0.000 1.289 113 W HN 0.845 nan 8.180 nan 0.000 0.418 114 G N 2.721 111.339 108.800 -0.304 0.000 2.636 114 G HA2 -0.027 3.920 3.960 -0.021 0.000 0.246 114 G HA3 -0.027 3.920 3.960 -0.021 0.000 0.246 114 G C 0.496 175.359 174.900 -0.062 0.000 1.216 114 G CA -0.089 44.912 45.100 -0.165 0.000 0.854 114 G HN 0.695 nan 8.290 nan 0.000 0.572 115 Q N -0.082 119.742 119.800 0.041 0.000 2.297 115 Q HA 0.216 4.543 4.340 -0.021 0.000 0.204 115 Q C 1.306 177.359 176.000 0.089 0.000 0.962 115 Q CA 0.798 56.676 55.803 0.126 0.000 0.879 115 Q CB 0.053 28.843 28.738 0.086 0.000 0.947 115 Q HN 1.029 nan 8.270 nan 0.000 0.462 116 G N 0.308 109.060 108.800 -0.081 0.000 2.570 116 G HA2 -0.124 3.823 3.960 -0.021 0.000 0.686 116 G HA3 -0.124 3.823 3.960 -0.021 0.000 0.686 116 G C -0.843 173.947 174.900 -0.184 0.000 1.257 116 G CA -0.370 44.505 45.100 -0.375 0.000 0.846 116 G HN 0.053 nan 8.290 nan 0.000 0.627 117 T N -0.635 113.820 114.554 -0.164 0.000 3.011 117 T HA 0.553 4.890 4.350 -0.021 0.000 0.303 117 T C -0.164 174.516 174.700 -0.033 0.000 0.997 117 T CA -0.130 61.936 62.100 -0.057 0.000 1.007 117 T CB 1.715 70.582 68.868 -0.002 0.000 1.017 117 T HN 1.091 nan 8.240 nan 0.000 0.443 118 Q N 3.184 122.968 119.800 -0.027 0.000 2.289 118 Q HA 0.459 4.786 4.340 -0.021 0.000 0.273 118 Q C -1.123 174.894 176.000 0.029 0.000 1.029 118 Q CA 0.133 55.938 55.803 0.004 0.000 0.896 118 Q CB 0.552 29.290 28.738 -0.000 0.000 1.182 118 Q HN 0.577 nan 8.270 nan 0.000 0.385 119 V N 4.953 124.921 119.914 0.089 0.000 2.409 119 V HA 0.456 4.564 4.120 -0.021 0.000 0.290 119 V C -0.675 175.472 176.094 0.089 0.000 1.017 119 V CA -0.619 61.729 62.300 0.079 0.000 0.841 119 V CB 1.926 33.813 31.823 0.107 0.000 1.003 119 V HN 0.889 nan 8.190 nan 0.000 0.426 120 T N 4.261 118.840 114.554 0.041 0.000 2.829 120 T HA 0.611 4.948 4.350 -0.021 0.000 0.280 120 T C -0.463 174.252 174.700 0.026 0.000 0.999 120 T CA -0.504 61.620 62.100 0.039 0.000 0.983 120 T CB 1.963 70.846 68.868 0.025 0.000 0.968 120 T HN 0.264 nan 8.240 nan 0.000 0.446 121 V N 3.694 123.628 119.914 0.034 0.000 2.357 121 V HA 0.457 4.564 4.120 -0.021 0.000 0.284 121 V C 0.542 176.647 176.094 0.018 0.000 1.018 121 V CA -0.847 61.467 62.300 0.024 0.000 0.841 121 V CB 1.266 33.111 31.823 0.037 0.000 0.991 121 V HN 1.096 nan 8.190 nan 0.000 0.437 122 S N 3.978 119.683 115.700 0.010 0.000 2.632 122 S HA 0.590 5.048 4.470 -0.021 0.000 0.267 122 S C 0.254 174.857 174.600 0.006 0.000 1.276 122 S CA -0.562 57.643 58.200 0.007 0.000 0.998 122 S CB 1.489 64.691 63.200 0.003 0.000 0.953 122 S HN 0.549 nan 8.310 nan 0.000 0.547 123 S N 0.000 115.703 115.700 0.006 0.000 2.498 123 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 123 S CA 0.000 58.202 58.200 0.004 0.000 1.107 123 S CB 0.000 63.203 63.200 0.004 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517