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 2r90_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 D N 4.928 125.317 120.400 -0.019 0.000 2.746 2 D HA -0.140 4.500 4.640 0.000 0.000 0.241 2 D C -1.497 174.788 176.300 -0.023 0.000 1.140 2 D CA 1.000 54.987 54.000 -0.021 0.000 0.707 2 D CB -0.339 40.446 40.800 -0.024 0.000 1.034 2 D HN 0.537 nan 8.370 nan 0.000 0.423 3 P HA -0.255 nan 4.420 nan 0.000 0.230 3 P C -1.406 175.876 177.300 -0.029 0.000 1.055 3 P CA 2.257 65.344 63.100 -0.021 0.000 0.959 3 P CB -0.674 31.016 31.700 -0.017 0.000 0.663 4 P HA -0.193 nan 4.420 nan 0.000 0.014 4 P C -0.499 176.770 177.300 -0.052 0.000 0.579 4 P CA 1.279 64.345 63.100 -0.056 0.000 1.035 4 P CB -1.550 30.103 31.700 -0.078 0.000 1.909 5 A N 0.083 122.881 122.820 -0.037 0.000 2.655 5 A HA 0.347 4.667 4.320 0.000 0.000 0.297 5 A C 1.449 179.014 177.584 -0.032 0.000 1.461 5 A CA 0.373 52.392 52.037 -0.029 0.000 1.146 5 A CB -0.906 18.081 19.000 -0.021 0.000 1.108 5 A HN 0.620 nan 8.150 nan 0.000 0.550 6 c N 0.469 119.049 118.600 -0.033 0.000 3.449 6 c HA 0.467 5.037 4.570 0.000 0.000 0.404 6 c C 1.330 175.413 174.090 -0.012 0.000 1.383 6 c CA 0.011 56.320 56.329 -0.034 0.000 1.936 6 c CB -0.933 41.546 42.510 -0.052 0.000 2.738 6 c HN 0.846 nan 8.230 nan 0.000 0.663 7 G N 2.041 110.846 108.800 0.009 0.000 2.307 7 G HA2 0.391 4.351 3.960 0.000 0.000 0.271 7 G HA3 0.391 4.351 3.960 0.000 0.000 0.271 7 G C 0.522 175.428 174.900 0.011 0.000 1.191 7 G CA 0.930 46.051 45.100 0.035 0.000 1.024 7 G HN 1.279 nan 8.290 nan 0.000 0.441 8 S N 1.745 117.443 115.700 -0.002 0.000 2.968 8 S HA 0.208 4.678 4.470 0.000 0.000 0.243 8 S C 0.075 174.643 174.600 -0.053 0.000 0.799 8 S CA -0.555 57.629 58.200 -0.026 0.000 1.101 8 S CB -0.602 62.575 63.200 -0.038 0.000 1.313 8 S HN 0.424 nan 8.310 nan 0.000 0.521 9 I N 1.862 122.417 120.570 -0.024 0.000 2.472 9 I HA 0.341 4.511 4.170 0.000 0.000 0.290 9 I C 0.134 176.224 176.117 -0.046 0.000 1.016 9 I CA -1.000 60.276 61.300 -0.040 0.000 1.348 9 I CB 1.426 39.470 38.000 0.074 0.000 1.417 9 I HN 0.019 nan 8.210 nan 0.000 0.521 10 V N 7.782 127.599 119.914 -0.162 0.000 2.470 10 V HA 0.151 4.271 4.120 0.000 0.000 0.276 10 V C -2.023 174.164 176.094 0.155 0.000 1.040 10 V CA -1.412 60.841 62.300 -0.078 0.000 1.008 10 V CB 0.425 32.067 31.823 -0.303 0.000 0.990 10 V HN 0.586 nan 8.190 nan 0.000 0.477 11 P HA 0.179 nan 4.420 nan 0.000 0.269 11 P C 0.772 178.222 177.300 0.250 0.000 1.215 11 P CA -0.212 62.999 63.100 0.184 0.000 0.780 11 P CB 0.478 32.226 31.700 0.080 0.000 0.898 12 R N 1.689 122.295 120.500 0.177 0.000 2.185 12 R HA -0.214 4.126 4.340 0.000 0.000 0.247 12 R C 1.915 177.753 176.300 -0.770 0.000 1.159 12 R CA 1.472 57.468 56.100 -0.174 0.000 0.988 12 R CB -0.365 29.859 30.300 -0.127 0.000 0.871 12 R HN 0.455 nan 8.270 nan 0.000 0.458 13 R N 0.582 120.892 120.500 -0.317 0.000 2.276 13 R HA -0.025 4.315 4.340 0.000 0.000 0.196 13 R C 1.649 177.858 176.300 -0.152 0.000 0.961 13 R CA 0.462 56.408 56.100 -0.257 0.000 1.024 13 R CB 0.291 30.516 30.300 -0.126 0.000 0.940 13 R HN 0.214 nan 8.270 nan 0.000 0.480 14 E N -0.224 119.957 120.200 -0.032 0.000 2.447 14 E HA -0.065 4.286 4.350 0.000 0.000 0.195 14 E C 0.631 177.343 176.600 0.186 0.000 1.028 14 E CA 0.373 56.824 56.400 0.084 0.000 0.876 14 E CB 0.263 30.045 29.700 0.135 0.000 0.885 14 E HN 0.490 nan 8.360 nan 0.000 0.500 15 W N -0.316 121.042 121.300 0.097 0.000 3.005 15 W HA 0.418 5.079 4.660 0.000 0.000 0.374 15 W C -0.474 176.080 176.519 0.058 0.000 1.076 15 W CA -0.583 56.827 57.345 0.109 0.000 1.794 15 W CB 0.021 29.598 29.460 0.195 0.000 1.113 15 W HN -0.100 nan 8.180 nan 0.000 0.584 16 R N 0.862 121.160 120.500 -0.337 0.000 3.418 16 R HA -0.152 4.188 4.340 0.000 0.000 0.274 16 R C 0.319 176.299 176.300 -0.533 0.000 1.108 16 R CA 0.866 56.764 56.100 -0.337 0.000 0.741 16 R CB -2.210 28.031 30.300 -0.098 0.000 1.223 16 R HN 0.279 nan 8.270 nan 0.000 0.434 17 A N 0.469 122.640 122.820 -1.081 0.000 2.498 17 A HA 0.363 4.683 4.320 0.000 0.000 0.239 17 A C 0.704 178.068 177.584 -0.367 0.000 1.068 17 A CA -0.099 51.385 52.037 -0.921 0.000 0.766 17 A CB 0.301 18.672 19.000 -1.048 0.000 1.003 17 A HN 0.317 nan 8.150 nan 0.000 0.497 18 L N 1.206 122.322 121.223 -0.178 0.000 2.472 18 L HA 0.386 4.726 4.340 0.000 0.000 0.260 18 L C 1.188 178.008 176.870 -0.083 0.000 1.209 18 L CA -0.164 54.623 54.840 -0.089 0.000 0.817 18 L CB 0.423 42.471 42.059 -0.019 0.000 1.106 18 L HN 0.818 nan 8.230 nan 0.000 0.479 19 A N 1.358 124.145 122.820 -0.055 0.000 2.477 19 A HA 0.296 4.616 4.320 0.000 0.000 0.246 19 A C 0.300 177.876 177.584 -0.013 0.000 1.078 19 A CA -0.063 51.950 52.037 -0.041 0.000 0.770 19 A CB 0.241 19.223 19.000 -0.030 0.000 1.011 19 A HN 0.674 nan 8.150 nan 0.000 0.494 20 S N 1.325 117.019 115.700 -0.009 0.000 2.601 20 S HA 0.253 4.723 4.470 0.000 0.000 0.271 20 S C 0.367 174.973 174.600 0.010 0.000 1.305 20 S CA -0.140 58.068 58.200 0.013 0.000 1.022 20 S CB 0.648 63.855 63.200 0.012 0.000 0.940 20 S HN 0.675 nan 8.310 nan 0.000 0.525 21 E N 1.178 121.389 120.200 0.018 0.000 2.583 21 E HA 0.180 4.530 4.350 0.000 0.000 0.213 21 E C -0.414 176.188 176.600 0.004 0.000 0.989 21 E CA -0.298 56.109 56.400 0.012 0.000 0.991 21 E CB 0.463 30.175 29.700 0.020 0.000 1.040 21 E HN 0.609 nan 8.360 nan 0.000 0.481 22 c N 1.127 119.727 118.600 -0.000 0.000 2.605 22 c HA 0.308 4.878 4.570 0.000 0.000 0.404 22 c C 1.417 175.500 174.090 -0.012 0.000 1.284 22 c CA -0.391 55.928 56.329 -0.016 0.000 2.199 22 c CB 0.178 42.674 42.510 -0.024 0.000 2.647 22 c HN 0.383 nan 8.230 nan 0.000 0.604 23 R N 0.433 120.922 120.500 -0.017 0.000 2.519 23 R HA 0.168 4.508 4.340 0.000 0.000 0.375 23 R C -0.308 175.986 176.300 -0.010 0.000 0.926 23 R CA -0.150 55.944 56.100 -0.009 0.000 1.166 23 R CB 0.244 30.540 30.300 -0.007 0.000 1.626 23 R HN 0.742 nan 8.270 nan 0.000 0.529 24 E N 1.468 121.657 120.200 -0.018 0.000 2.301 24 E HA 0.279 4.629 4.350 0.000 0.000 0.275 24 E C -0.531 176.068 176.600 -0.002 0.000 1.030 24 E CA -0.126 56.265 56.400 -0.016 0.000 0.852 24 E CB 0.995 30.675 29.700 -0.032 0.000 1.060 24 E HN -0.083 nan 8.360 nan 0.000 0.401 25 R N 2.745 123.250 120.500 0.009 0.000 2.562 25 R HA 0.408 4.749 4.340 0.000 0.000 0.298 25 R C -0.519 175.805 176.300 0.039 0.000 0.961 25 R CA -0.737 55.379 56.100 0.027 0.000 0.881 25 R CB 1.168 31.486 30.300 0.030 0.000 1.159 25 R HN 0.403 nan 8.270 nan 0.000 0.450 26 L N 1.290 122.551 121.223 0.063 0.000 2.464 26 L HA 0.226 4.566 4.340 0.000 0.000 0.264 26 L C 0.293 177.209 176.870 0.077 0.000 1.199 26 L CA 0.119 55.010 54.840 0.084 0.000 0.818 26 L CB 0.764 42.899 42.059 0.127 0.000 1.102 26 L HN 0.564 nan 8.230 nan 0.000 0.473 27 T N 1.903 116.503 114.554 0.076 0.000 2.767 27 T HA 0.398 4.748 4.350 0.000 0.000 0.284 27 T C -0.063 174.678 174.700 0.069 0.000 0.973 27 T CA -0.622 61.515 62.100 0.061 0.000 0.996 27 T CB 0.856 69.753 68.868 0.048 0.000 0.927 27 T HN 0.414 nan 8.240 nan 0.000 0.456 28 R N 3.036 123.569 120.500 0.056 0.000 2.349 28 R HA 0.456 4.797 4.340 0.000 0.000 0.299 28 R C -2.456 173.860 176.300 0.028 0.000 1.027 28 R CA -1.584 54.544 56.100 0.046 0.000 0.958 28 R CB 0.352 30.669 30.300 0.028 0.000 1.047 28 R HN 0.365 nan 8.270 nan 0.000 0.468 29 P HA 0.143 nan 4.420 nan 0.000 0.293 29 P C -0.810 176.522 177.300 0.053 0.000 1.300 29 P CA -0.534 62.580 63.100 0.023 0.000 0.792 29 P CB 1.136 32.841 31.700 0.008 0.000 0.925 30 V N 4.622 124.586 119.914 0.084 0.000 2.572 30 V HA 0.073 4.193 4.120 0.000 0.000 0.291 30 V C 1.950 178.103 176.094 0.098 0.000 1.039 30 V CA 0.206 62.583 62.300 0.128 0.000 1.055 30 V CB 0.741 32.681 31.823 0.194 0.000 0.969 30 V HN 0.607 nan 8.190 nan 0.000 0.482 31 R N 3.503 124.037 120.500 0.057 0.000 2.173 31 R HA 0.057 4.397 4.340 0.000 0.000 0.208 31 R C -0.344 175.808 176.300 -0.247 0.000 1.035 31 R CA 0.672 56.683 56.100 -0.148 0.000 1.004 31 R CB 0.230 30.310 30.300 -0.367 0.000 0.917 31 R HN 0.656 nan 8.270 nan 0.000 0.462 32 Y N -0.925 119.538 120.300 0.271 0.000 2.509 32 Y HA 0.501 5.051 4.550 0.000 0.000 0.341 32 Y C -0.556 175.519 175.900 0.292 0.000 1.038 32 Y CA -1.127 57.159 58.100 0.309 0.000 1.089 32 Y CB 2.247 40.930 38.460 0.371 0.000 1.241 32 Y HN -0.373 nan 8.280 nan 0.000 0.468 33 V N 3.001 123.191 119.914 0.461 0.000 2.483 33 V HA 0.438 4.558 4.120 0.000 0.000 0.297 33 V C -0.997 175.271 176.094 0.291 0.000 1.027 33 V CA -0.857 61.642 62.300 0.333 0.000 0.855 33 V CB 1.700 33.705 31.823 0.302 0.000 0.995 33 V HN 0.546 nan 8.190 nan 0.000 0.424 34 V N 5.721 125.769 119.914 0.222 0.000 2.384 34 V HA 0.420 4.540 4.120 0.000 0.000 0.287 34 V C -0.057 176.124 176.094 0.145 0.000 1.020 34 V CA -0.684 61.720 62.300 0.174 0.000 0.850 34 V CB 1.879 33.823 31.823 0.202 0.000 0.987 34 V HN 0.598 nan 8.190 nan 0.000 0.436 35 V N 5.275 125.298 119.914 0.182 0.000 2.385 35 V HA 0.477 4.597 4.120 0.000 0.000 0.269 35 V C 0.491 176.690 176.094 0.175 0.000 1.043 35 V CA -0.018 62.405 62.300 0.205 0.000 0.906 35 V CB 0.998 32.941 31.823 0.199 0.000 0.995 35 V HN 1.042 nan 8.190 nan 0.000 0.467 36 S N 3.711 119.510 115.700 0.165 0.000 2.759 36 S HA 0.796 5.266 4.470 0.000 0.000 0.310 36 S C -0.656 174.112 174.600 0.280 0.000 1.123 36 S CA -0.926 57.373 58.200 0.166 0.000 0.959 36 S CB 1.791 65.007 63.200 0.028 0.000 1.172 36 S HN 0.973 nan 8.310 nan 0.000 0.539 37 H N -2.703 116.486 119.070 0.199 0.000 2.821 37 H HA 0.588 5.144 4.556 0.000 0.000 0.373 37 H C 0.464 175.888 175.328 0.161 0.000 1.165 37 H CA -0.587 55.592 56.048 0.218 0.000 1.154 37 H CB 1.577 31.505 29.762 0.277 0.000 1.765 37 H HN 0.636 nan 8.280 nan 0.000 0.549 38 T N -0.667 113.941 114.554 0.090 0.000 3.067 38 T HA 0.169 4.519 4.350 0.000 0.000 0.261 38 T C 1.560 176.205 174.700 -0.091 0.000 1.110 38 T CA 0.368 62.496 62.100 0.047 0.000 1.113 38 T CB -0.317 68.557 68.868 0.011 0.000 0.917 38 T HN 1.243 nan 8.240 nan 0.000 0.499 39 A N 0.132 122.633 122.820 -0.532 0.000 2.861 39 A HA 0.018 4.338 4.320 0.000 0.000 0.261 39 A C 0.968 178.413 177.584 -0.231 0.000 1.351 39 A CA 1.134 52.828 52.037 -0.572 0.000 0.904 39 A CB -2.183 16.637 19.000 -0.300 0.000 1.076 39 A HN 1.200 nan 8.150 nan 0.000 0.729 40 G N -0.855 107.847 108.800 -0.162 0.000 2.795 40 G HA2 0.684 4.644 3.960 0.000 0.000 0.267 40 G HA3 0.684 4.644 3.960 0.000 0.000 0.267 40 G C 0.260 175.111 174.900 -0.082 0.000 1.362 40 G CA 0.384 45.430 45.100 -0.089 0.000 1.048 40 G HN 1.634 nan 8.290 nan 0.000 0.547 41 S N -1.116 114.556 115.700 -0.046 0.000 2.580 41 S HA 0.378 4.848 4.470 0.000 0.000 0.274 41 S C 0.135 174.740 174.600 0.008 0.000 1.329 41 S CA -0.511 57.690 58.200 0.001 0.000 1.036 41 S CB 0.440 63.607 63.200 -0.054 0.000 0.919 41 S HN 0.905 nan 8.310 nan 0.000 0.515 42 H N -1.122 117.885 119.070 -0.104 0.000 2.505 42 H HA 0.743 5.299 4.556 0.000 0.000 0.358 42 H C 0.180 175.489 175.328 -0.033 0.000 1.304 42 H CA -1.112 54.901 56.048 -0.058 0.000 1.393 42 H CB 0.573 30.311 29.762 -0.040 0.000 1.591 42 H HN 0.954 nan 8.280 nan 0.000 0.595 43 c N 0.543 119.116 118.600 -0.045 0.000 2.994 43 c HA 0.455 5.025 4.570 0.000 0.000 0.305 43 c C -0.391 173.706 174.090 0.012 0.000 1.251 43 c CA -0.435 55.834 56.329 -0.100 0.000 1.478 43 c CB 1.886 44.339 42.510 -0.096 0.000 1.922 43 c HN 1.068 nan 8.230 nan 0.000 0.472 44 D N -0.303 120.100 120.400 0.006 0.000 2.525 44 D HA 0.175 4.815 4.640 0.000 0.000 0.231 44 D C 0.385 176.713 176.300 0.047 0.000 1.216 44 D CA 0.408 54.441 54.000 0.057 0.000 0.813 44 D CB 0.006 40.851 40.800 0.076 0.000 1.108 44 D HN 0.895 nan 8.370 nan 0.000 0.524 45 T N -2.678 111.895 114.554 0.031 0.000 2.918 45 T HA 0.545 4.895 4.350 0.000 0.000 0.286 45 T C -2.322 172.414 174.700 0.060 0.000 1.026 45 T CA -1.972 60.152 62.100 0.039 0.000 1.031 45 T CB 2.645 71.527 68.868 0.023 0.000 1.046 45 T HN -0.396 nan 8.240 nan 0.000 0.479 46 P HA 0.147 nan 4.420 nan 0.000 0.230 46 P C 1.097 178.470 177.300 0.122 0.000 1.158 46 P CA 0.455 63.635 63.100 0.134 0.000 0.769 46 P CB -0.048 31.716 31.700 0.108 0.000 0.807 47 A N -0.032 122.831 122.820 0.072 0.000 1.887 47 A HA -0.055 4.265 4.320 0.000 0.000 0.212 47 A C 2.316 179.918 177.584 0.030 0.000 1.198 47 A CA 1.456 53.528 52.037 0.058 0.000 0.628 47 A CB -1.278 17.746 19.000 0.040 0.000 0.847 47 A HN 0.269 nan 8.150 nan 0.000 0.449 48 S N -0.704 115.000 115.700 0.007 0.000 2.402 48 S HA -0.174 4.296 4.470 0.000 0.000 0.229 48 S C 1.916 176.480 174.600 -0.059 0.000 1.021 48 S CA 1.413 59.596 58.200 -0.028 0.000 0.974 48 S CB -1.141 62.032 63.200 -0.044 0.000 0.800 48 S HN 0.531 nan 8.310 nan 0.000 0.484 49 c N 2.055 120.620 118.600 -0.060 0.000 2.489 49 c HA 0.288 4.858 4.570 0.000 0.000 0.279 49 c C 3.362 177.276 174.090 -0.294 0.000 1.266 49 c CA 0.510 56.728 56.329 -0.185 0.000 1.707 49 c CB -1.639 40.779 42.510 -0.154 0.000 2.059 49 c HN 0.746 nan 8.230 nan 0.000 0.481 50 A N -0.278 122.472 122.820 -0.116 0.000 1.997 50 A HA -0.275 4.045 4.320 0.000 0.000 0.221 50 A C 2.126 179.728 177.584 0.028 0.000 1.172 50 A CA 1.901 53.948 52.037 0.017 0.000 0.645 50 A CB -0.545 18.605 19.000 0.250 0.000 0.813 50 A HN 0.667 nan 8.150 nan 0.000 0.454 51 Q N -0.889 118.905 119.800 -0.009 0.000 1.965 51 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 51 Q C 2.346 178.318 176.000 -0.047 0.000 0.981 51 Q CA 1.588 57.391 55.803 0.001 0.000 0.834 51 Q CB -0.563 28.166 28.738 -0.016 0.000 0.900 51 Q HN 0.660 nan 8.270 nan 0.000 0.426 52 Q N 0.064 119.794 119.800 -0.117 0.000 2.096 52 Q HA -0.166 4.175 4.340 0.000 0.000 0.208 52 Q C 1.929 177.808 176.000 -0.202 0.000 0.993 52 Q CA 1.859 57.572 55.803 -0.149 0.000 0.862 52 Q CB -0.656 27.974 28.738 -0.179 0.000 0.915 52 Q HN 0.425 nan 8.270 nan 0.000 0.416 53 A N 0.627 123.223 122.820 -0.373 0.000 1.940 53 A HA -0.249 4.071 4.320 0.000 0.000 0.219 53 A C 2.046 179.538 177.584 -0.153 0.000 1.176 53 A CA 1.796 53.504 52.037 -0.547 0.000 0.631 53 A CB -0.464 17.817 19.000 -1.198 0.000 0.814 53 A HN 0.491 nan 8.150 nan 0.000 0.446 54 Q N -0.581 119.295 119.800 0.127 0.000 2.123 54 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 54 Q C 1.906 177.983 176.000 0.129 0.000 0.966 54 Q CA 1.266 57.237 55.803 0.279 0.000 0.845 54 Q CB -0.240 28.633 28.738 0.226 0.000 0.907 54 Q HN 0.789 nan 8.270 nan 0.000 0.439 55 N N -0.017 118.712 118.700 0.048 0.000 2.058 55 N HA -0.161 4.579 4.740 0.000 0.000 0.191 55 N C 1.897 177.438 175.510 0.052 0.000 1.037 55 N CA 1.346 54.416 53.050 0.032 0.000 0.848 55 N CB 0.006 38.488 38.487 -0.009 0.000 1.021 55 N HN -0.009 nan 8.380 nan 0.000 0.422 56 V N 1.623 121.544 119.914 0.011 0.000 2.231 56 V HA -0.298 3.822 4.120 0.000 0.000 0.248 56 V C 2.505 178.572 176.094 -0.044 0.000 1.054 56 V CA 1.767 64.072 62.300 0.008 0.000 1.015 56 V CB -0.796 30.984 31.823 -0.071 0.000 0.638 56 V HN 0.417 nan 8.190 nan 0.000 0.444 57 Q N -0.366 119.424 119.800 -0.017 0.000 2.152 57 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 57 Q C 2.463 178.536 176.000 0.121 0.000 0.985 57 Q CA 2.132 57.966 55.803 0.052 0.000 0.863 57 Q CB -0.249 28.622 28.738 0.223 0.000 0.904 57 Q HN 0.612 nan 8.270 nan 0.000 0.422 58 S N -0.619 115.160 115.700 0.132 0.000 2.370 58 S HA -0.194 4.276 4.470 0.000 0.000 0.226 58 S C 1.675 176.387 174.600 0.187 0.000 1.033 58 S CA 1.308 59.588 58.200 0.134 0.000 1.011 58 S CB -0.481 62.782 63.200 0.105 0.000 0.852 58 S HN 0.641 nan 8.310 nan 0.000 0.457 59 Y N 1.966 122.298 120.300 0.055 0.000 2.133 59 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 59 Y C 2.144 178.091 175.900 0.079 0.000 1.134 59 Y CA 2.005 60.142 58.100 0.062 0.000 1.133 59 Y CB -1.373 37.144 38.460 0.095 0.000 0.987 59 Y HN 0.517 nan 8.280 nan 0.000 0.502 60 H N -1.327 117.646 119.070 -0.161 0.000 2.319 60 H HA -0.129 4.427 4.556 0.000 0.000 0.299 60 H C 2.278 177.528 175.328 -0.130 0.000 1.092 60 H CA 2.051 57.904 56.048 -0.325 0.000 1.302 60 H CB -0.177 29.584 29.762 -0.002 0.000 1.373 60 H HN 0.397 nan 8.280 nan 0.000 0.497 61 V N -0.664 119.353 119.914 0.172 0.000 2.878 61 V HA 0.011 4.131 4.120 0.000 0.000 0.250 61 V C 1.977 178.121 176.094 0.083 0.000 1.075 61 V CA 0.945 63.332 62.300 0.145 0.000 1.096 61 V CB -0.028 31.886 31.823 0.152 0.000 0.724 61 V HN 0.161 nan 8.190 nan 0.000 0.467 62 R N 0.299 120.847 120.500 0.080 0.000 2.173 62 R HA 0.177 4.517 4.340 0.000 0.000 0.208 62 R C 2.032 178.362 176.300 0.049 0.000 1.035 62 R CA 1.172 57.310 56.100 0.064 0.000 1.004 62 R CB -0.109 30.233 30.300 0.070 0.000 0.917 62 R HN 0.581 nan 8.270 nan 0.000 0.462 63 N N 0.505 119.239 118.700 0.057 0.000 2.414 63 N HA 0.019 4.759 4.740 0.000 0.000 0.189 63 N C 1.656 177.120 175.510 -0.077 0.000 1.039 63 N CA 0.812 53.888 53.050 0.045 0.000 0.889 63 N CB 0.125 38.733 38.487 0.201 0.000 1.085 63 N HN 0.086 nan 8.380 nan 0.000 0.442 64 L N 0.820 121.882 121.223 -0.268 0.000 2.610 64 L HA 0.218 4.558 4.340 0.000 0.000 0.232 64 L C 0.877 177.588 176.870 -0.264 0.000 1.149 64 L CA 0.107 54.662 54.840 -0.475 0.000 0.872 64 L CB -0.881 40.442 42.059 -1.226 0.000 0.992 64 L HN 0.167 nan 8.230 nan 0.000 0.447 65 G N -0.158 108.589 108.800 -0.087 0.000 2.390 65 G HA2 -0.255 3.705 3.960 0.000 0.000 0.299 65 G HA3 -0.255 3.705 3.960 0.000 0.000 0.299 65 G C -0.209 174.821 174.900 0.216 0.000 1.002 65 G CA -0.136 44.998 45.100 0.057 0.000 0.979 65 G HN 0.253 nan 8.290 nan 0.000 0.513 66 W N -1.219 120.068 121.300 -0.021 0.000 2.303 66 W HA 0.492 5.152 4.660 -0.000 0.000 0.334 66 W C 1.882 178.403 176.519 0.003 0.000 1.197 66 W CA -1.284 56.045 57.345 -0.026 0.000 1.262 66 W CB 0.199 29.627 29.460 -0.053 0.000 1.153 66 W HN 0.570 nan 8.180 nan 0.000 0.596 67 c N -0.712 117.986 118.600 0.164 0.000 2.466 67 c HA 0.074 4.644 4.570 0.000 0.000 0.283 67 c C 0.195 174.343 174.090 0.098 0.000 1.472 67 c CA 0.532 56.914 56.329 0.088 0.000 1.765 67 c CB -1.640 40.880 42.510 0.018 0.000 1.724 67 c HN 0.594 nan 8.230 nan 0.000 0.560 68 D N -2.588 117.908 120.400 0.158 0.000 3.064 68 D HA 0.112 4.753 4.640 0.000 0.000 0.288 68 D C -0.999 175.448 176.300 0.245 0.000 1.140 68 D CA -0.400 53.697 54.000 0.160 0.000 0.725 68 D CB 0.847 41.703 40.800 0.093 0.000 1.295 68 D HN 0.023 nan 8.370 nan 0.000 0.448 69 V N 1.615 121.662 119.914 0.222 0.000 2.720 69 V HA 0.358 4.478 4.120 0.000 0.000 0.307 69 V C 1.700 177.952 176.094 0.262 0.000 1.071 69 V CA 1.719 64.151 62.300 0.220 0.000 1.199 69 V CB 1.040 32.933 31.823 0.116 0.000 0.900 69 V HN 0.716 nan 8.190 nan 0.000 0.494 70 G N 5.316 114.378 108.800 0.437 0.000 2.448 70 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 70 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 70 G C 0.298 175.136 174.900 -0.102 0.000 1.135 70 G CA 0.285 45.408 45.100 0.039 0.000 0.784 70 G HN 0.703 nan 8.290 nan 0.000 0.543 71 Y N -0.242 120.160 120.300 0.170 0.000 2.316 71 Y HA 0.327 4.877 4.550 0.000 0.000 0.324 71 Y C 1.333 177.179 175.900 -0.090 0.000 1.267 71 Y CA -0.664 57.451 58.100 0.026 0.000 1.311 71 Y CB 0.803 39.264 38.460 0.002 0.000 1.267 71 Y HN -0.100 nan 8.280 nan 0.000 0.516 72 N N 0.103 118.790 118.700 -0.022 0.000 2.376 72 N HA 0.098 4.838 4.740 0.000 0.000 0.177 72 N C -1.113 173.960 175.510 -0.728 0.000 1.024 72 N CA 0.788 53.641 53.050 -0.329 0.000 0.893 72 N CB 0.199 38.529 38.487 -0.261 0.000 0.980 72 N HN 0.397 nan 8.380 nan 0.000 0.439 73 F N -0.896 118.978 119.950 -0.127 0.000 2.662 73 F HA 0.532 5.060 4.527 0.000 0.000 0.312 73 F C -1.280 174.419 175.800 -0.168 0.000 1.113 73 F CA -1.082 56.812 58.000 -0.177 0.000 0.951 73 F CB 1.487 40.312 39.000 -0.293 0.000 1.344 73 F HN -0.354 nan 8.300 nan 0.000 0.462 74 L N 2.479 123.722 121.223 0.034 0.000 2.431 74 L HA 0.627 4.967 4.340 0.000 0.000 0.266 74 L C -1.121 175.698 176.870 -0.085 0.000 0.978 74 L CA -0.267 54.503 54.840 -0.117 0.000 0.822 74 L CB 1.960 43.897 42.059 -0.204 0.000 1.310 74 L HN 0.346 nan 8.230 nan 0.000 0.409 75 I N 1.050 121.474 120.570 -0.243 0.000 2.607 75 I HA 0.832 5.003 4.170 0.000 0.000 0.305 75 I C 0.623 176.669 176.117 -0.120 0.000 0.995 75 I CA -0.063 61.072 61.300 -0.276 0.000 1.148 75 I CB 1.945 39.481 38.000 -0.773 0.000 1.323 75 I HN 0.619 nan 8.210 nan 0.000 0.461 76 G N 2.103 110.907 108.800 0.006 0.000 2.569 76 G HA2 0.401 4.361 3.960 0.000 0.000 0.300 76 G HA3 0.401 4.361 3.960 0.000 0.000 0.300 76 G C 0.070 175.037 174.900 0.112 0.000 1.269 76 G CA -0.375 44.769 45.100 0.074 0.000 0.959 76 G HN 0.594 nan 8.290 nan 0.000 0.478 77 E N 0.221 120.517 120.200 0.160 0.000 2.472 77 E HA -0.115 4.235 4.350 0.000 0.000 0.200 77 E C 1.285 177.958 176.600 0.122 0.000 1.046 77 E CA 0.960 57.466 56.400 0.178 0.000 0.871 77 E CB 0.292 30.140 29.700 0.246 0.000 0.806 77 E HN 0.672 nan 8.360 nan 0.000 0.533 78 D N 0.140 120.605 120.400 0.108 0.000 2.347 78 D HA -0.061 4.579 4.640 0.000 0.000 0.215 78 D C 1.396 177.736 176.300 0.067 0.000 0.976 78 D CA 0.982 55.036 54.000 0.091 0.000 0.884 78 D CB -0.062 40.806 40.800 0.113 0.000 0.915 78 D HN 0.188 nan 8.370 nan 0.000 0.526 79 G N -0.212 108.623 108.800 0.060 0.000 2.141 79 G HA2 -0.196 3.764 3.960 0.000 0.000 0.231 79 G HA3 -0.196 3.764 3.960 0.000 0.000 0.231 79 G C -0.072 174.819 174.900 -0.016 0.000 0.984 79 G CA 0.250 45.364 45.100 0.023 0.000 0.660 79 G HN 0.398 nan 8.290 nan 0.000 0.525 80 L N -0.026 121.192 121.223 -0.009 0.000 2.333 80 L HA 0.783 5.123 4.340 0.000 0.000 0.269 80 L C 0.244 177.025 176.870 -0.148 0.000 1.010 80 L CA -1.459 53.313 54.840 -0.114 0.000 0.818 80 L CB 2.174 44.114 42.059 -0.200 0.000 1.306 80 L HN -0.099 nan 8.230 nan 0.000 0.430 81 V N 1.422 121.180 119.914 -0.261 0.000 2.394 81 V HA 0.323 4.443 4.120 0.000 0.000 0.282 81 V C -0.986 174.906 176.094 -0.337 0.000 1.031 81 V CA -0.440 61.739 62.300 -0.202 0.000 0.881 81 V CB 1.313 33.026 31.823 -0.182 0.000 0.982 81 V HN 0.373 nan 8.190 nan 0.000 0.451 82 Y N 2.326 122.568 120.300 -0.097 0.000 2.331 82 Y HA 0.332 4.882 4.550 0.000 0.000 0.338 82 Y C 0.648 176.538 175.900 -0.017 0.000 0.976 82 Y CA -0.638 57.367 58.100 -0.159 0.000 1.137 82 Y CB 1.077 39.227 38.460 -0.516 0.000 1.172 82 Y HN 0.622 nan 8.280 nan 0.000 0.478 83 E N 2.274 122.602 120.200 0.213 0.000 2.415 83 E HA 0.161 4.511 4.350 0.000 0.000 0.260 83 E C 0.259 176.932 176.600 0.121 0.000 1.016 83 E CA 0.248 56.731 56.400 0.138 0.000 0.924 83 E CB 0.567 30.392 29.700 0.208 0.000 0.961 83 E HN 0.984 nan 8.360 nan 0.000 0.459 84 G N 3.916 112.591 108.800 -0.209 0.000 3.374 84 G HA2 0.040 4.000 3.960 0.000 0.000 0.200 84 G HA3 0.040 4.000 3.960 0.000 0.000 0.200 84 G C 0.505 175.329 174.900 -0.126 0.000 1.801 84 G CA -0.401 44.657 45.100 -0.070 0.000 0.842 84 G HN 0.548 nan 8.290 nan 0.000 0.688 85 R N 0.704 121.084 120.500 -0.201 0.000 2.319 85 R HA 0.273 4.613 4.340 0.000 0.000 0.204 85 R C 1.290 177.429 176.300 -0.269 0.000 0.954 85 R CA 0.466 56.472 56.100 -0.155 0.000 1.066 85 R CB -0.360 29.887 30.300 -0.087 0.000 0.991 85 R HN 0.728 nan 8.270 nan 0.000 0.486 86 G N 0.786 109.231 108.800 -0.591 0.000 2.749 86 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 86 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 86 G C 0.174 174.798 174.900 -0.460 0.000 1.364 86 G CA 0.066 44.748 45.100 -0.696 0.000 0.888 86 G HN 0.480 nan 8.290 nan 0.000 0.566 87 W N -0.103 121.217 121.300 0.033 0.000 2.467 87 W HA 0.099 4.759 4.660 0.000 0.000 0.275 87 W C 2.468 179.031 176.519 0.073 0.000 1.239 87 W CA 0.769 58.199 57.345 0.142 0.000 1.266 87 W CB -0.017 29.545 29.460 0.171 0.000 1.112 87 W HN 0.464 nan 8.180 nan 0.000 0.576 88 N N -0.302 118.540 118.700 0.236 0.000 2.322 88 N HA 0.093 4.833 4.740 0.000 0.000 0.181 88 N C -0.209 175.354 175.510 0.089 0.000 1.088 88 N CA 0.424 53.567 53.050 0.155 0.000 0.885 88 N CB 0.481 39.046 38.487 0.129 0.000 1.013 88 N HN 0.037 nan 8.380 nan 0.000 0.472 89 I N 1.777 122.378 120.570 0.052 0.000 2.336 89 I HA 0.075 4.245 4.170 0.000 0.000 0.292 89 I C 0.602 176.732 176.117 0.022 0.000 0.991 89 I CA -0.790 60.523 61.300 0.023 0.000 1.227 89 I CB 1.353 39.352 38.000 -0.002 0.000 1.366 89 I HN -0.155 nan 8.210 nan 0.000 0.466 90 K N 5.337 125.751 120.400 0.022 0.000 2.453 90 K HA 0.227 4.547 4.320 0.000 0.000 0.280 90 K C 0.426 177.025 176.600 -0.002 0.000 1.045 90 K CA 0.073 56.375 56.287 0.025 0.000 1.059 90 K CB 0.184 32.684 32.500 0.000 0.000 0.901 90 K HN 0.831 nan 8.250 nan 0.000 0.475 91 G N 2.229 111.065 108.800 0.059 0.000 2.535 91 G HA2 0.521 4.481 3.960 0.000 0.000 0.282 91 G HA3 0.521 4.481 3.960 0.000 0.000 0.282 91 G C -1.029 173.820 174.900 -0.086 0.000 1.350 91 G CA -0.435 44.697 45.100 0.053 0.000 1.039 91 G HN 0.740 nan 8.290 nan 0.000 0.509 92 A N -0.717 121.993 122.820 -0.184 0.000 2.815 92 A HA 0.621 4.941 4.320 0.000 0.000 0.318 92 A C -0.154 177.248 177.584 -0.302 0.000 1.186 92 A CA -0.181 51.592 52.037 -0.440 0.000 0.754 92 A CB 0.138 18.579 19.000 -0.931 0.000 1.151 92 A HN 1.081 nan 8.150 nan 0.000 0.452 93 H N -1.672 117.312 119.070 -0.142 0.000 3.899 93 H HA 0.564 5.121 4.556 0.000 0.000 0.260 93 H C 0.555 175.910 175.328 0.045 0.000 1.122 93 H CA 0.764 56.766 56.048 -0.077 0.000 1.165 93 H CB 0.626 30.364 29.762 -0.039 0.000 1.503 93 H HN 0.586 nan 8.280 nan 0.000 0.671 94 A N 0.689 123.341 122.820 -0.280 0.000 2.630 94 A HA 0.708 5.028 4.320 0.000 0.000 0.287 94 A C 0.956 178.615 177.584 0.124 0.000 1.040 94 A CA 0.180 52.256 52.037 0.064 0.000 0.971 94 A CB -0.207 18.879 19.000 0.144 0.000 1.241 94 A HN 1.097 nan 8.150 nan 0.000 0.558 95 G N -0.227 108.583 108.800 0.015 0.000 2.663 95 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 95 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 95 G C -1.825 173.065 174.900 -0.015 0.000 1.288 95 G CA -0.286 44.839 45.100 0.041 0.000 0.836 95 G HN -0.006 nan 8.290 nan 0.000 0.584 96 P HA -0.088 nan 4.420 nan 0.000 0.217 96 P C 1.906 179.131 177.300 -0.124 0.000 1.148 96 P CA 2.599 65.653 63.100 -0.076 0.000 0.828 96 P CB -0.009 31.656 31.700 -0.059 0.000 0.783 97 T N -3.323 111.132 114.554 -0.165 0.000 2.894 97 T HA -0.068 4.283 4.350 0.000 0.000 0.258 97 T C 1.356 175.697 174.700 -0.599 0.000 1.043 97 T CA 0.896 62.755 62.100 -0.402 0.000 1.141 97 T CB -0.844 67.693 68.868 -0.551 0.000 0.873 97 T HN 0.184 nan 8.240 nan 0.000 0.449 98 W N 1.882 123.131 121.300 -0.085 0.000 2.539 98 W HA 0.213 4.873 4.660 0.000 0.000 0.281 98 W C 2.222 178.691 176.519 -0.083 0.000 1.220 98 W CA -0.425 56.872 57.345 -0.081 0.000 1.332 98 W CB -0.522 28.901 29.460 -0.062 0.000 1.095 98 W HN 0.088 nan 8.180 nan 0.000 0.571 99 N N 0.844 119.529 118.700 -0.024 0.000 2.037 99 N HA -0.193 4.547 4.740 0.000 0.000 0.196 99 N C -0.910 174.608 175.510 0.012 0.000 1.034 99 N CA 1.924 54.906 53.050 -0.113 0.000 0.861 99 N CB -2.223 36.152 38.487 -0.187 0.000 1.039 99 N HN 0.085 nan 8.380 nan 0.000 0.427 100 P HA -0.065 nan 4.420 nan 0.000 0.219 100 P C 0.911 178.250 177.300 0.065 0.000 1.146 100 P CA 1.069 64.171 63.100 0.004 0.000 0.808 100 P CB -0.097 31.577 31.700 -0.044 0.000 0.779 101 I N -5.222 115.411 120.570 0.104 0.000 3.707 101 I HA 0.396 4.566 4.170 0.000 0.000 0.330 101 I C -0.035 176.312 176.117 0.383 0.000 1.572 101 I CA -0.533 60.893 61.300 0.211 0.000 1.104 101 I CB 0.206 38.325 38.000 0.197 0.000 1.240 101 I HN -0.196 nan 8.210 nan 0.000 0.475 102 S N -0.095 115.826 115.700 0.367 0.000 2.587 102 S HA 0.698 5.168 4.470 0.000 0.000 0.269 102 S C -1.105 173.740 174.600 0.408 0.000 1.154 102 S CA -0.785 57.688 58.200 0.454 0.000 0.824 102 S CB 1.704 65.252 63.200 0.580 0.000 1.118 102 S HN 0.177 nan 8.310 nan 0.000 0.462 103 I N 1.002 121.769 120.570 0.329 0.000 2.460 103 I HA 0.629 4.800 4.170 0.000 0.000 0.298 103 I C 0.540 176.640 176.117 -0.028 0.000 0.989 103 I CA -0.434 60.982 61.300 0.192 0.000 1.173 103 I CB 1.926 40.051 38.000 0.208 0.000 1.338 103 I HN 0.960 nan 8.210 nan 0.000 0.456 104 G N 7.852 116.406 108.800 -0.409 0.000 2.603 104 G HA2 0.494 4.454 3.960 0.000 0.000 0.324 104 G HA3 0.494 4.454 3.960 0.000 0.000 0.324 104 G C -0.475 174.338 174.900 -0.146 0.000 1.178 104 G CA -0.282 44.402 45.100 -0.694 0.000 1.023 104 G HN 0.463 nan 8.290 nan 0.000 0.482 105 I N 0.717 121.279 120.570 -0.014 0.000 2.428 105 I HA 0.811 4.981 4.170 0.000 0.000 0.296 105 I C -0.672 175.447 176.117 0.003 0.000 0.985 105 I CA -0.791 60.524 61.300 0.025 0.000 1.260 105 I CB 1.618 39.633 38.000 0.024 0.000 1.389 105 I HN 0.281 nan 8.210 nan 0.000 0.484 106 S N 5.896 121.512 115.700 -0.140 0.000 2.547 106 S HA 0.653 5.123 4.470 0.000 0.000 0.281 106 S C -1.118 173.409 174.600 -0.121 0.000 1.118 106 S CA -0.482 57.615 58.200 -0.172 0.000 0.947 106 S CB 0.886 63.610 63.200 -0.793 0.000 1.053 106 S HN 0.408 nan 8.310 nan 0.000 0.482 107 F N 3.678 123.610 119.950 -0.029 0.000 2.467 107 F HA 0.384 4.911 4.527 0.000 0.000 0.362 107 F C 0.944 176.809 175.800 0.108 0.000 1.090 107 F CA -0.344 57.696 58.000 0.066 0.000 1.202 107 F CB 0.727 39.791 39.000 0.108 0.000 1.113 107 F HN 0.470 nan 8.300 nan 0.000 0.541 108 M N 4.044 123.744 119.600 0.167 0.000 2.618 108 M HA 0.427 4.907 4.480 0.000 0.000 0.322 108 M C 0.452 176.863 176.300 0.185 0.000 1.471 108 M CA 0.262 55.613 55.300 0.086 0.000 1.450 108 M CB -0.386 32.181 32.600 -0.056 0.000 1.444 108 M HN 0.789 nan 8.290 nan 0.000 0.471 109 G N 1.654 110.504 108.800 0.083 0.000 2.320 109 G HA2 0.026 3.986 3.960 0.000 0.000 0.297 109 G HA3 0.026 3.986 3.960 0.000 0.000 0.297 109 G C -1.958 172.636 174.900 -0.510 0.000 1.344 109 G CA -0.904 44.057 45.100 -0.232 0.000 0.851 109 G HN 0.491 nan 8.290 nan 0.000 0.567 110 N N 0.064 118.355 118.700 -0.681 0.000 2.609 110 N HA 0.326 5.066 4.740 0.000 0.000 0.234 110 N C -0.888 174.310 175.510 -0.520 0.000 1.001 110 N CA -0.356 52.386 53.050 -0.514 0.000 0.926 110 N CB 0.653 38.957 38.487 -0.304 0.000 1.130 110 N HN 0.468 nan 8.380 nan 0.000 0.510 111 Y N 2.831 123.233 120.300 0.170 0.000 2.811 111 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 111 Y C 1.713 177.664 175.900 0.085 0.000 1.081 111 Y CA -0.513 57.647 58.100 0.100 0.000 1.408 111 Y CB 0.387 38.882 38.460 0.059 0.000 1.235 111 Y HN 0.418 nan 8.280 nan 0.000 0.529 112 M N 0.172 119.859 119.600 0.144 0.000 2.074 112 M HA -0.131 4.349 4.480 0.000 0.000 0.259 112 M C 0.356 176.689 176.300 0.054 0.000 1.079 112 M CA 1.796 57.153 55.300 0.094 0.000 1.119 112 M CB -0.708 31.934 32.600 0.070 0.000 1.297 112 M HN 0.260 nan 8.290 nan 0.000 0.416 113 N N 0.494 119.209 118.700 0.025 0.000 2.806 113 N HA 0.277 5.018 4.740 0.000 0.000 0.315 113 N C -1.040 174.479 175.510 0.015 0.000 1.738 113 N CA -0.030 53.030 53.050 0.016 0.000 0.993 113 N CB 0.644 39.132 38.487 0.002 0.000 1.324 113 N HN 0.120 nan 8.380 nan 0.000 0.493 114 R N -0.308 120.227 120.500 0.059 0.000 2.663 114 R HA 0.477 4.817 4.340 0.000 0.000 0.267 114 R C -1.312 175.107 176.300 0.198 0.000 1.038 114 R CA -0.832 55.326 56.100 0.097 0.000 0.886 114 R CB 1.929 32.257 30.300 0.047 0.000 1.249 114 R HN 0.010 nan 8.270 nan 0.000 0.463 115 V N 0.179 120.175 119.914 0.137 0.000 2.630 115 V HA 0.661 4.781 4.120 0.000 0.000 0.305 115 V C -2.309 173.794 176.094 0.015 0.000 1.046 115 V CA -2.176 60.146 62.300 0.037 0.000 0.934 115 V CB 1.528 33.350 31.823 -0.000 0.000 1.003 115 V HN 0.653 nan 8.190 nan 0.000 0.451 116 P HA 0.449 nan 4.420 nan 0.000 0.288 116 P C -2.831 174.463 177.300 -0.010 0.000 1.267 116 P CA -1.983 60.979 63.100 -0.230 0.000 0.815 116 P CB 0.676 32.038 31.700 -0.563 0.000 0.989 117 P HA 0.015 nan 4.420 nan 0.000 0.267 117 P C -1.860 175.484 177.300 0.073 0.000 1.195 117 P CA -0.745 62.401 63.100 0.077 0.000 0.773 117 P CB -0.855 30.904 31.700 0.097 0.000 0.837 118 P HA -0.188 nan 4.420 nan 0.000 0.216 118 P C 1.431 178.769 177.300 0.063 0.000 1.150 118 P CA 1.668 64.804 63.100 0.060 0.000 0.843 118 P CB -0.189 31.537 31.700 0.043 0.000 0.787 119 R N -0.315 120.219 120.500 0.056 0.000 2.127 119 R HA -0.048 4.292 4.340 0.000 0.000 0.238 119 R C 2.086 178.416 176.300 0.050 0.000 1.134 119 R CA 1.646 57.772 56.100 0.043 0.000 0.975 119 R CB -1.519 28.804 30.300 0.038 0.000 0.865 119 R HN 0.065 nan 8.270 nan 0.000 0.447 120 A N 2.051 124.924 122.820 0.088 0.000 1.897 120 A HA 0.007 4.327 4.320 0.000 0.000 0.215 120 A C 2.322 180.007 177.584 0.167 0.000 1.181 120 A CA 0.918 53.018 52.037 0.105 0.000 0.620 120 A CB -0.426 18.688 19.000 0.191 0.000 0.821 120 A HN 0.252 nan 8.150 nan 0.000 0.443 121 L N -0.991 120.371 121.223 0.231 0.000 2.017 121 L HA -0.217 4.123 4.340 0.000 0.000 0.208 121 L C 2.915 179.846 176.870 0.101 0.000 1.073 121 L CA 1.572 56.578 54.840 0.277 0.000 0.745 121 L CB -0.566 41.633 42.059 0.234 0.000 0.894 121 L HN 0.365 nan 8.230 nan 0.000 0.432 122 R N -0.058 120.467 120.500 0.041 0.000 2.097 122 R HA -0.208 4.133 4.340 0.000 0.000 0.236 122 R C 2.419 178.689 176.300 -0.051 0.000 1.135 122 R CA 1.615 57.702 56.100 -0.022 0.000 0.934 122 R CB -0.701 29.592 30.300 -0.013 0.000 0.846 122 R HN 0.385 nan 8.270 nan 0.000 0.431 123 A N 1.150 123.944 122.820 -0.043 0.000 1.927 123 A HA -0.248 4.072 4.320 0.000 0.000 0.220 123 A C 2.367 179.876 177.584 -0.124 0.000 1.185 123 A CA 2.157 54.144 52.037 -0.085 0.000 0.639 123 A CB -0.735 18.212 19.000 -0.090 0.000 0.820 123 A HN 0.495 nan 8.150 nan 0.000 0.451 124 A N -1.395 121.362 122.820 -0.105 0.000 1.855 124 A HA -0.171 4.149 4.320 0.000 0.000 0.215 124 A C 2.163 179.660 177.584 -0.146 0.000 1.191 124 A CA 1.903 53.875 52.037 -0.108 0.000 0.613 124 A CB -0.576 18.474 19.000 0.084 0.000 0.829 124 A HN 0.567 nan 8.150 nan 0.000 0.442 125 Q N -0.444 119.228 119.800 -0.214 0.000 2.167 125 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 125 Q C 1.981 177.868 176.000 -0.189 0.000 0.970 125 Q CA 1.752 57.370 55.803 -0.307 0.000 0.855 125 Q CB -0.227 28.270 28.738 -0.403 0.000 0.911 125 Q HN 0.732 nan 8.270 nan 0.000 0.438 126 N N -0.439 118.173 118.700 -0.147 0.000 2.084 126 N HA -0.178 4.562 4.740 0.000 0.000 0.190 126 N C 1.483 176.922 175.510 -0.119 0.000 1.030 126 N CA 1.108 54.089 53.050 -0.114 0.000 0.849 126 N CB -0.323 38.108 38.487 -0.094 0.000 1.012 126 N HN 0.288 nan 8.380 nan 0.000 0.423 127 L N 0.711 121.847 121.223 -0.146 0.000 2.051 127 L HA -0.123 4.217 4.340 0.000 0.000 0.214 127 L C 1.915 178.725 176.870 -0.099 0.000 1.076 127 L CA 1.631 56.369 54.840 -0.169 0.000 0.758 127 L CB -0.864 41.011 42.059 -0.306 0.000 0.890 127 L HN 0.326 nan 8.230 nan 0.000 0.433 128 L N -0.857 120.277 121.223 -0.149 0.000 2.056 128 L HA -0.162 4.178 4.340 0.000 0.000 0.207 128 L C 2.712 179.454 176.870 -0.214 0.000 1.078 128 L CA 1.144 55.851 54.840 -0.221 0.000 0.749 128 L CB -0.997 40.885 42.059 -0.295 0.000 0.901 128 L HN 0.394 nan 8.230 nan 0.000 0.433 129 A N -0.635 122.099 122.820 -0.144 0.000 1.903 129 A HA -0.347 3.973 4.320 0.000 0.000 0.219 129 A C 2.516 180.019 177.584 -0.134 0.000 1.191 129 A CA 2.166 54.138 52.037 -0.108 0.000 0.638 129 A CB -1.460 17.491 19.000 -0.083 0.000 0.823 129 A HN 0.599 nan 8.150 nan 0.000 0.451 130 c N -0.828 117.697 118.600 -0.126 0.000 2.388 130 c HA -0.076 4.494 4.570 0.000 0.000 0.277 130 c C 3.017 176.898 174.090 -0.347 0.000 1.210 130 c CA 1.505 57.745 56.329 -0.148 0.000 1.743 130 c CB -1.663 40.837 42.510 -0.017 0.000 2.047 130 c HN 0.672 nan 8.230 nan 0.000 0.458 131 G N -0.133 108.382 108.800 -0.475 0.000 2.513 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 131 G C 1.662 176.233 174.900 -0.549 0.000 1.160 131 G CA 1.702 46.231 45.100 -0.951 0.000 0.767 131 G HN 0.503 nan 8.290 nan 0.000 0.571 132 V N 1.508 121.226 119.914 -0.327 0.000 2.295 132 V HA -0.110 4.011 4.120 0.000 0.000 0.246 132 V C 3.318 179.308 176.094 -0.173 0.000 1.049 132 V CA 2.039 64.228 62.300 -0.185 0.000 1.024 132 V CB -1.100 30.679 31.823 -0.075 0.000 0.648 132 V HN 0.493 nan 8.190 nan 0.000 0.447 133 A N -0.124 122.589 122.820 -0.178 0.000 1.933 133 A HA -0.119 4.201 4.320 0.000 0.000 0.218 133 A C 2.195 179.675 177.584 -0.174 0.000 1.175 133 A CA 1.698 53.649 52.037 -0.143 0.000 0.628 133 A CB -0.550 18.378 19.000 -0.121 0.000 0.814 133 A HN 0.523 nan 8.150 nan 0.000 0.444 134 L N -1.647 119.413 121.223 -0.271 0.000 2.376 134 L HA 0.086 4.426 4.340 0.000 0.000 0.219 134 L C 1.822 178.547 176.870 -0.242 0.000 1.133 134 L CA 0.707 55.377 54.840 -0.283 0.000 0.816 134 L CB -0.355 41.429 42.059 -0.459 0.000 0.933 134 L HN 0.627 nan 8.230 nan 0.000 0.449 135 G N -0.978 107.679 108.800 -0.238 0.000 2.157 135 G HA2 -0.297 3.663 3.960 0.000 0.000 0.239 135 G HA3 -0.297 3.663 3.960 0.000 0.000 0.239 135 G C 0.944 175.740 174.900 -0.172 0.000 0.982 135 G CA 0.431 45.434 45.100 -0.161 0.000 0.650 135 G HN 0.404 nan 8.290 nan 0.000 0.527 136 A N -0.661 121.978 122.820 -0.301 0.000 1.898 136 A HA 0.612 4.932 4.320 0.000 0.000 0.214 136 A C 1.291 178.811 177.584 -0.106 0.000 1.183 136 A CA 1.160 53.053 52.037 -0.241 0.000 0.622 136 A CB 0.032 18.712 19.000 -0.533 0.000 0.824 136 A HN 0.701 nan 8.150 nan 0.000 0.444 137 L N 0.182 121.301 121.223 -0.173 0.000 2.334 137 L HA 0.371 4.712 4.340 0.000 0.000 0.275 137 L C 0.164 177.024 176.870 -0.018 0.000 1.036 137 L CA -0.960 53.839 54.840 -0.068 0.000 0.807 137 L CB 1.225 43.161 42.059 -0.204 0.000 1.231 137 L HN 0.262 nan 8.230 nan 0.000 0.438 138 R N 0.396 120.932 120.500 0.060 0.000 2.694 138 R HA 0.016 4.356 4.340 0.000 0.000 0.268 138 R C 1.299 177.683 176.300 0.139 0.000 1.061 138 R CA 0.232 56.374 56.100 0.071 0.000 1.133 138 R CB 0.587 30.924 30.300 0.062 0.000 1.020 138 R HN 0.817 nan 8.270 nan 0.000 0.475 139 S N 0.830 116.588 115.700 0.096 0.000 2.465 139 S HA -0.194 4.276 4.470 0.000 0.000 0.241 139 S C 0.830 175.550 174.600 0.200 0.000 1.000 139 S CA 1.427 59.703 58.200 0.127 0.000 0.964 139 S CB -0.491 62.750 63.200 0.067 0.000 0.763 139 S HN 0.846 nan 8.310 nan 0.000 0.512 140 N N 0.200 118.995 118.700 0.158 0.000 2.598 140 N HA 0.269 5.009 4.740 0.000 0.000 0.309 140 N C -0.125 175.437 175.510 0.087 0.000 1.645 140 N CA -1.099 52.022 53.050 0.118 0.000 0.936 140 N CB -0.193 38.312 38.487 0.031 0.000 1.323 140 N HN 0.565 nan 8.380 nan 0.000 0.497 141 Y N -0.448 119.913 120.300 0.102 0.000 2.641 141 Y HA 0.171 4.721 4.550 0.000 0.000 0.351 141 Y C -0.087 175.897 175.900 0.140 0.000 1.269 141 Y CA -0.619 57.501 58.100 0.033 0.000 1.485 141 Y CB 0.516 38.974 38.460 -0.003 0.000 1.364 141 Y HN 0.116 nan 8.280 nan 0.000 0.651 142 E N 1.408 121.700 120.200 0.153 0.000 2.165 142 E HA 0.453 4.803 4.350 0.000 0.000 0.266 142 E C -1.267 175.525 176.600 0.320 0.000 0.889 142 E CA -0.991 55.505 56.400 0.160 0.000 0.756 142 E CB 2.398 32.195 29.700 0.162 0.000 1.131 142 E HN 0.490 nan 8.360 nan 0.000 0.411 143 V N 3.147 123.229 119.914 0.279 0.000 2.607 143 V HA 0.310 4.430 4.120 0.000 0.000 0.289 143 V C -0.026 176.100 176.094 0.054 0.000 1.053 143 V CA -0.186 62.305 62.300 0.318 0.000 0.996 143 V CB 1.393 33.508 31.823 0.487 0.000 0.995 143 V HN 0.570 nan 8.190 nan 0.000 0.476 144 K N 1.610 122.054 120.400 0.074 0.000 2.502 144 K HA 0.679 4.999 4.320 0.000 0.000 0.257 144 K C -0.193 176.465 176.600 0.096 0.000 0.938 144 K CA -0.188 56.051 56.287 -0.079 0.000 0.819 144 K CB 2.097 34.495 32.500 -0.170 0.000 1.333 144 K HN 0.845 nan 8.250 nan 0.000 0.434 145 G N 0.707 109.628 108.800 0.202 0.000 2.400 145 G HA2 0.123 4.083 3.960 0.000 0.000 0.301 145 G HA3 0.123 4.083 3.960 0.000 0.000 0.301 145 G C 0.324 175.330 174.900 0.178 0.000 1.154 145 G CA -0.109 45.163 45.100 0.287 0.000 0.852 145 G HN 0.893 nan 8.290 nan 0.000 0.511 146 H N 1.357 120.457 119.070 0.050 0.000 2.289 146 H HA -0.233 4.323 4.556 0.000 0.000 0.294 146 H C 2.642 177.933 175.328 -0.062 0.000 1.095 146 H CA 1.956 58.013 56.048 0.014 0.000 1.256 146 H CB 0.301 30.096 29.762 0.056 0.000 1.359 146 H HN 0.628 nan 8.280 nan 0.000 0.487 147 R N 0.340 120.766 120.500 -0.124 0.000 2.241 147 R HA -0.094 4.246 4.340 0.000 0.000 0.224 147 R C 0.976 177.171 176.300 -0.175 0.000 1.101 147 R CA 1.660 57.608 56.100 -0.253 0.000 0.995 147 R CB -0.080 29.990 30.300 -0.383 0.000 0.870 147 R HN 0.324 nan 8.270 nan 0.000 0.463 148 D N 0.902 121.246 120.400 -0.094 0.000 2.348 148 D HA -0.056 4.584 4.640 0.000 0.000 0.216 148 D C 1.508 177.707 176.300 -0.168 0.000 0.970 148 D CA 1.158 55.114 54.000 -0.074 0.000 0.889 148 D CB 0.621 41.414 40.800 -0.012 0.000 0.912 148 D HN 0.385 nan 8.370 nan 0.000 0.524 149 V N -3.983 115.801 119.914 -0.216 0.000 3.398 149 V HA 0.311 4.431 4.120 0.000 0.000 0.298 149 V C 0.068 176.109 176.094 -0.088 0.000 1.496 149 V CA -0.295 61.836 62.300 -0.282 0.000 1.044 149 V CB 0.407 31.722 31.823 -0.846 0.000 0.880 149 V HN -0.159 nan 8.190 nan 0.000 0.443 150 Q N 0.111 119.852 119.800 -0.099 0.000 2.435 150 Q HA 0.415 4.755 4.340 0.000 0.000 0.282 150 Q C -3.087 172.827 176.000 -0.143 0.000 1.020 150 Q CA -1.592 54.161 55.803 -0.083 0.000 0.820 150 Q CB 2.408 31.097 28.738 -0.081 0.000 1.436 150 Q HN 0.007 nan 8.270 nan 0.000 0.395 151 P HA 0.065 nan 4.420 nan 0.000 0.252 151 P C -0.666 176.558 177.300 -0.127 0.000 1.635 151 P CA 1.009 64.052 63.100 -0.094 0.000 1.206 151 P CB -0.029 31.643 31.700 -0.048 0.000 1.911 152 T N 0.761 115.200 114.554 -0.192 0.000 2.769 152 T HA 0.256 4.606 4.350 0.000 0.000 0.306 152 T C 0.351 174.930 174.700 -0.202 0.000 1.400 152 T CA -0.498 61.489 62.100 -0.189 0.000 1.007 152 T CB 0.687 69.398 68.868 -0.263 0.000 1.392 152 T HN -0.231 nan 8.240 nan 0.000 0.500 153 L N 1.646 122.785 121.223 -0.140 0.000 2.341 153 L HA 0.401 4.741 4.340 0.000 0.000 0.214 153 L C 1.549 178.271 176.870 -0.247 0.000 1.115 153 L CA 1.073 55.823 54.840 -0.151 0.000 0.820 153 L CB -0.779 41.251 42.059 -0.047 0.000 0.944 153 L HN 0.573 nan 8.230 nan 0.000 0.452 154 S N 0.824 116.376 115.700 -0.247 0.000 2.566 154 S HA 0.043 4.514 4.470 0.000 0.000 0.280 154 S C -1.642 172.814 174.600 -0.240 0.000 1.343 154 S CA -0.610 57.358 58.200 -0.388 0.000 1.036 154 S CB 0.513 63.845 63.200 0.220 0.000 0.866 154 S HN 0.113 nan 8.310 nan 0.000 0.526 155 P HA 0.199 nan 4.420 nan 0.000 0.255 155 P C 0.279 177.357 177.300 -0.370 0.000 1.357 155 P CA 0.347 63.298 63.100 -0.248 0.000 0.839 155 P CB -0.631 31.034 31.700 -0.059 0.000 1.356 156 G N 0.533 109.072 108.800 -0.435 0.000 2.697 156 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 156 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 156 G C -0.096 174.788 174.900 -0.026 0.000 1.179 156 G CA -0.490 44.544 45.100 -0.110 0.000 0.765 156 G HN -0.026 nan 8.290 nan 0.000 0.649 157 D N 0.346 120.751 120.400 0.009 0.000 2.078 157 D HA -0.054 4.586 4.640 0.000 0.000 0.193 157 D C 2.614 178.935 176.300 0.035 0.000 0.990 157 D CA 1.593 55.609 54.000 0.027 0.000 0.827 157 D CB 0.012 40.819 40.800 0.013 0.000 0.975 157 D HN 0.394 nan 8.370 nan 0.000 0.451 158 R N -0.059 120.451 120.500 0.017 0.000 2.096 158 R HA -0.033 4.307 4.340 0.000 0.000 0.235 158 R C 1.954 178.200 176.300 -0.089 0.000 1.127 158 R CA 0.437 56.524 56.100 -0.021 0.000 0.968 158 R CB -0.756 29.546 30.300 0.004 0.000 0.861 158 R HN 0.201 nan 8.270 nan 0.000 0.440 159 L N -0.682 120.481 121.223 -0.100 0.000 2.179 159 L HA -0.049 4.291 4.340 0.000 0.000 0.208 159 L C 1.779 178.489 176.870 -0.268 0.000 1.096 159 L CA 1.572 56.254 54.840 -0.263 0.000 0.779 159 L CB -0.752 41.102 42.059 -0.341 0.000 0.922 159 L HN 0.186 nan 8.230 nan 0.000 0.443 160 Y N 1.075 121.217 120.300 -0.262 0.000 2.163 160 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 160 Y C 2.324 178.039 175.900 -0.308 0.000 1.136 160 Y CA 2.157 60.098 58.100 -0.264 0.000 1.147 160 Y CB -0.192 38.158 38.460 -0.184 0.000 0.987 160 Y HN 0.421 nan 8.280 nan 0.000 0.509 161 E N 0.016 120.049 120.200 -0.280 0.000 2.160 161 E HA -0.206 4.144 4.350 0.000 0.000 0.195 161 E C 2.211 178.561 176.600 -0.417 0.000 0.991 161 E CA 1.654 57.845 56.400 -0.348 0.000 0.810 161 E CB -0.301 29.296 29.700 -0.173 0.000 0.742 161 E HN 0.528 nan 8.360 nan 0.000 0.466 162 I N 1.402 121.739 120.570 -0.388 0.000 2.202 162 I HA -0.234 3.936 4.170 0.000 0.000 0.242 162 I C 2.596 178.296 176.117 -0.696 0.000 1.091 162 I CA 1.049 62.114 61.300 -0.391 0.000 1.368 162 I CB -0.324 37.497 38.000 -0.298 0.000 1.058 162 I HN 0.177 nan 8.210 nan 0.000 0.410 163 I N -1.490 118.489 120.570 -0.984 0.000 2.493 163 I HA -0.213 3.957 4.170 0.000 0.000 0.254 163 I C 2.159 177.646 176.117 -1.050 0.000 1.160 163 I CA 1.236 61.656 61.300 -1.466 0.000 1.445 163 I CB -0.664 36.650 38.000 -1.145 0.000 1.086 163 I HN 0.233 nan 8.210 nan 0.000 0.433 164 Q N 1.046 120.190 119.800 -1.094 0.000 2.368 164 Q HA -0.136 4.204 4.340 0.000 0.000 0.210 164 Q C 2.007 177.594 176.000 -0.687 0.000 0.982 164 Q CA 1.865 56.870 55.803 -1.330 0.000 0.884 164 Q CB -0.295 27.799 28.738 -1.073 0.000 0.933 164 Q HN 0.607 nan 8.270 nan 0.000 0.460 165 T N -0.146 114.140 114.554 -0.447 0.000 2.942 165 T HA -0.067 4.283 4.350 0.000 0.000 0.265 165 T C 0.170 174.943 174.700 0.122 0.000 1.062 165 T CA 0.092 62.112 62.100 -0.133 0.000 1.139 165 T CB 0.001 68.830 68.868 -0.064 0.000 0.883 165 T HN 0.232 nan 8.240 nan 0.000 0.468 166 W N 2.500 123.774 121.300 -0.044 0.000 2.253 166 W HA 0.113 4.773 4.660 0.000 0.000 0.348 166 W C 1.874 178.434 176.519 0.068 0.000 1.267 166 W CA -0.851 56.525 57.345 0.052 0.000 1.298 166 W CB -0.391 29.145 29.460 0.126 0.000 1.181 166 W HN 0.182 nan 8.180 nan 0.000 0.585 167 S N 0.072 115.926 115.700 0.257 0.000 2.522 167 S HA -0.154 4.316 4.470 0.000 0.000 0.227 167 S C 0.924 175.466 174.600 -0.098 0.000 0.986 167 S CA 1.063 59.291 58.200 0.046 0.000 0.929 167 S CB -0.416 62.744 63.200 -0.067 0.000 0.769 167 S HN 0.566 nan 8.310 nan 0.000 0.529 168 H N -0.748 118.360 119.070 0.064 0.000 2.549 168 H HA 0.375 4.931 4.556 0.000 0.000 0.279 168 H C -0.199 175.165 175.328 0.059 0.000 1.018 168 H CA -0.570 55.423 56.048 -0.092 0.000 1.175 168 H CB -0.141 29.326 29.762 -0.491 0.000 1.485 168 H HN 0.515 nan 8.280 nan 0.000 0.543 169 Y N 1.679 122.072 120.300 0.156 0.000 2.397 169 Y HA 0.286 4.836 4.550 0.000 0.000 0.335 169 Y C 0.234 176.172 175.900 0.062 0.000 1.213 169 Y CA -0.387 57.779 58.100 0.111 0.000 1.391 169 Y CB 0.394 38.878 38.460 0.041 0.000 1.293 169 Y HN 0.075 nan 8.280 nan 0.000 0.557 170 R N 4.156 124.268 120.500 -0.648 0.000 2.548 170 R HA 0.613 4.953 4.340 0.000 0.000 0.280 170 R C -0.695 175.398 176.300 -0.345 0.000 1.061 170 R CA 0.047 55.978 56.100 -0.281 0.000 0.915 170 R CB 0.879 31.126 30.300 -0.088 0.000 1.210 170 R HN 1.038 nan 8.270 nan 0.000 0.442 171 A N 0.000 122.781 122.820 -0.064 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 52.053 52.037 0.026 0.000 0.836 171 A CB 0.000 19.025 19.000 0.042 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486