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 3dmb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXADPKELQD KFWKALKSDR TVXLGLDGVE DGHARPXTAQ IEGDSGGPIW DATA SEQUENCE FFTSKDNALI AXLGQGRRVI GAFSSKGHDL FASISGSLRE DTDPAVVDRL DATA SEQUENCE WNPYVAAWYE GGKDDPKLAL LRLDADHAQI WLNGSSLLAG IKVLLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 D N 0.933 121.331 120.400 -0.003 0.000 2.339 3 D HA 0.236 4.887 4.640 0.018 0.000 0.245 3 D C -1.304 174.993 176.300 -0.006 0.000 1.115 3 D CA -0.687 53.310 54.000 -0.005 0.000 0.917 3 D CB 1.208 42.010 40.800 0.003 0.000 1.192 3 D HN 0.095 nan 8.370 nan 0.000 0.428 4 P HA -0.194 nan 4.420 nan 0.000 0.218 4 P C 1.170 178.479 177.300 0.016 0.000 1.148 4 P CA 1.314 64.406 63.100 -0.013 0.000 0.822 4 P CB 0.268 31.957 31.700 -0.018 0.000 0.784 5 K N 1.084 121.502 120.400 0.030 0.000 2.025 5 K HA -0.108 4.223 4.320 0.018 0.000 0.207 5 K C 2.208 178.848 176.600 0.066 0.000 1.049 5 K CA 1.623 57.943 56.287 0.055 0.000 0.933 5 K CB -0.966 31.561 32.500 0.046 0.000 0.714 5 K HN -0.069 nan 8.250 nan 0.000 0.438 6 E N 0.263 120.492 120.200 0.049 0.000 2.106 6 E HA -0.072 4.288 4.350 0.018 0.000 0.192 6 E C 2.113 178.750 176.600 0.062 0.000 0.984 6 E CA 1.296 57.729 56.400 0.054 0.000 0.806 6 E CB -0.456 29.268 29.700 0.040 0.000 0.750 6 E HN 0.399 nan 8.360 nan 0.000 0.458 7 L N 0.276 121.525 121.223 0.043 0.000 2.056 7 L HA -0.162 4.188 4.340 0.018 0.000 0.207 7 L C 2.983 179.886 176.870 0.056 0.000 1.078 7 L CA 1.685 56.547 54.840 0.036 0.000 0.749 7 L CB -0.438 41.613 42.059 -0.013 0.000 0.901 7 L HN 0.261 nan 8.230 nan 0.000 0.433 8 Q N 0.119 119.952 119.800 0.055 0.000 2.050 8 Q HA -0.242 4.108 4.340 0.018 0.000 0.202 8 Q C 1.745 177.879 176.000 0.223 0.000 0.980 8 Q CA 1.929 57.787 55.803 0.092 0.000 0.840 8 Q CB 0.086 28.909 28.738 0.142 0.000 0.898 8 Q HN 0.426 nan 8.270 nan 0.000 0.424 9 D N 0.364 120.894 120.400 0.217 0.000 2.104 9 D HA -0.158 4.493 4.640 0.018 0.000 0.194 9 D C 1.744 178.148 176.300 0.173 0.000 0.994 9 D CA 1.308 55.441 54.000 0.223 0.000 0.830 9 D CB -0.055 40.830 40.800 0.143 0.000 0.959 9 D HN 0.285 nan 8.370 nan 0.000 0.452 10 K N -0.237 120.240 120.400 0.129 0.000 2.057 10 K HA -0.133 4.198 4.320 0.018 0.000 0.207 10 K C 2.090 178.749 176.600 0.099 0.000 1.049 10 K CA 0.616 56.966 56.287 0.106 0.000 0.931 10 K CB -0.284 32.276 32.500 0.100 0.000 0.714 10 K HN 0.102 nan 8.250 nan 0.000 0.440 11 F N 0.484 120.397 119.950 -0.062 0.000 2.046 11 F HA -0.233 4.304 4.527 0.018 0.000 0.297 11 F C 1.721 177.381 175.800 -0.234 0.000 1.123 11 F CA 1.565 59.443 58.000 -0.204 0.000 1.199 11 F CB -0.675 38.085 39.000 -0.400 0.000 0.972 11 F HN 0.061 nan 8.300 nan 0.000 0.474 12 W N 1.001 122.084 121.300 -0.362 0.000 2.342 12 W HA -0.178 4.492 4.660 0.016 0.000 0.297 12 W C 2.700 179.027 176.519 -0.320 0.000 1.213 12 W CA 1.383 58.462 57.345 -0.444 0.000 1.251 12 W CB -0.460 28.921 29.460 -0.132 0.000 1.136 12 W HN 0.005 nan 8.180 nan 0.000 0.526 13 K N 0.537 120.968 120.400 0.051 0.000 2.057 13 K HA -0.177 4.154 4.320 0.018 0.000 0.207 13 K C 2.168 178.758 176.600 -0.016 0.000 1.049 13 K CA 1.606 57.909 56.287 0.027 0.000 0.931 13 K CB -0.343 32.188 32.500 0.052 0.000 0.714 13 K HN 0.108 nan 8.250 nan 0.000 0.440 14 A N 1.120 123.916 122.820 -0.041 0.000 1.897 14 A HA -0.108 4.222 4.320 0.018 0.000 0.215 14 A C 2.005 179.598 177.584 0.016 0.000 1.181 14 A CA 0.985 53.062 52.037 0.067 0.000 0.620 14 A CB -0.512 18.625 19.000 0.228 0.000 0.821 14 A HN 0.362 nan 8.150 nan 0.000 0.443 15 L N 0.001 120.938 121.223 -0.476 0.000 2.046 15 L HA -0.110 4.240 4.340 0.018 0.000 0.208 15 L C 2.261 178.999 176.870 -0.220 0.000 1.077 15 L CA 2.576 57.003 54.840 -0.688 0.000 0.747 15 L CB -0.478 40.922 42.059 -1.097 0.000 0.896 15 L HN 0.439 nan 8.230 nan 0.000 0.432 16 K N -1.062 119.259 120.400 -0.132 0.000 2.097 16 K HA -0.135 4.196 4.320 0.018 0.000 0.205 16 K C 2.142 178.730 176.600 -0.020 0.000 1.050 16 K CA 1.465 57.723 56.287 -0.048 0.000 0.938 16 K CB -0.089 32.398 32.500 -0.022 0.000 0.718 16 K HN 0.588 nan 8.250 nan 0.000 0.442 17 S N -0.203 115.497 115.700 -0.001 0.000 2.425 17 S HA -0.031 4.449 4.470 0.018 0.000 0.225 17 S C 1.195 175.813 174.600 0.030 0.000 1.024 17 S CA 0.836 59.042 58.200 0.009 0.000 0.951 17 S CB 0.075 63.285 63.200 0.017 0.000 0.796 17 S HN 0.248 nan 8.310 nan 0.000 0.498 18 D N 0.975 121.433 120.400 0.096 0.000 2.324 18 D HA 0.261 4.912 4.640 0.018 0.000 0.212 18 D C 1.343 177.751 176.300 0.181 0.000 0.984 18 D CA 0.363 54.446 54.000 0.139 0.000 0.885 18 D CB -0.062 40.847 40.800 0.181 0.000 0.996 18 D HN 0.381 nan 8.370 nan 0.000 0.505 19 R N -0.879 119.749 120.500 0.214 0.000 3.075 19 R HA -0.147 4.204 4.340 0.018 0.000 0.235 19 R C 0.162 176.626 176.300 0.272 0.000 0.799 19 R CA 1.704 57.904 56.100 0.168 0.000 1.783 19 R CB -2.366 27.983 30.300 0.081 0.000 1.344 19 R HN 0.147 nan 8.270 nan 0.000 0.587 20 T N 2.903 117.621 114.554 0.274 0.000 2.817 20 T HA 0.404 4.765 4.350 0.018 0.000 0.295 20 T C 0.395 175.306 174.700 0.352 0.000 0.958 20 T CA -0.002 62.248 62.100 0.250 0.000 1.157 20 T CB 1.203 70.156 68.868 0.142 0.000 0.898 20 T HN 0.103 nan 8.240 nan 0.000 0.536 24 G N 2.197 110.973 108.800 -0.041 0.000 2.571 24 G HA2 0.666 4.637 3.960 0.018 0.000 0.304 24 G HA3 0.666 4.637 3.960 0.018 0.000 0.304 24 G C -1.828 173.068 174.900 -0.008 0.000 1.314 24 G CA -0.670 44.422 45.100 -0.013 0.000 0.975 24 G HN 0.263 nan 8.290 nan 0.000 0.485 25 L N 1.318 122.552 121.223 0.019 0.000 2.319 25 L HA 0.295 4.646 4.340 0.018 0.000 0.280 25 L C 0.430 177.309 176.870 0.015 0.000 1.099 25 L CA -0.223 54.627 54.840 0.018 0.000 0.828 25 L CB 1.067 43.153 42.059 0.045 0.000 1.150 25 L HN 0.636 nan 8.230 nan 0.000 0.442 26 D N 2.585 122.988 120.400 0.005 0.000 2.362 26 D HA 0.423 5.074 4.640 0.018 0.000 0.242 26 D C 0.993 177.298 176.300 0.009 0.000 1.132 26 D CA 0.983 54.986 54.000 0.005 0.000 0.907 26 D CB 0.748 41.549 40.800 0.002 0.000 1.195 26 D HN 0.812 nan 8.370 nan 0.000 0.429 27 G N 1.154 109.959 108.800 0.008 0.000 2.198 27 G HA2 -0.137 3.833 3.960 0.018 0.000 0.260 27 G HA3 -0.137 3.833 3.960 0.018 0.000 0.260 27 G C 0.113 175.019 174.900 0.011 0.000 1.025 27 G CA 0.499 45.604 45.100 0.009 0.000 0.769 27 G HN 0.973 nan 8.290 nan 0.000 0.507 28 V N -4.274 115.648 119.914 0.012 0.000 3.141 28 V HA 0.913 5.043 4.120 0.018 0.000 0.312 28 V C 1.144 177.240 176.094 0.004 0.000 1.157 28 V CA 0.125 62.435 62.300 0.017 0.000 1.041 28 V CB 1.806 33.653 31.823 0.040 0.000 1.071 28 V HN 0.209 nan 8.190 nan 0.000 0.441 29 E N 1.302 121.503 120.200 0.002 0.000 1.999 29 E HA -0.113 4.247 4.350 0.018 0.000 0.194 29 E C 0.657 177.230 176.600 -0.044 0.000 0.995 29 E CA 1.881 58.272 56.400 -0.016 0.000 0.825 29 E CB -0.129 29.566 29.700 -0.009 0.000 0.777 29 E HN 0.943 nan 8.360 nan 0.000 0.459 30 D N -0.668 119.691 120.400 -0.068 0.000 2.396 30 D HA 0.212 4.863 4.640 0.018 0.000 0.225 30 D C 0.712 176.915 176.300 -0.162 0.000 1.121 30 D CA 0.192 54.071 54.000 -0.202 0.000 0.853 30 D CB 1.080 41.668 40.800 -0.354 0.000 1.043 30 D HN 0.301 nan 8.370 nan 0.000 0.500 31 G N 2.230 110.969 108.800 -0.102 0.000 2.509 31 G HA2 -0.186 3.785 3.960 0.018 0.000 0.218 31 G HA3 -0.186 3.785 3.960 0.018 0.000 0.218 31 G C 0.345 175.297 174.900 0.086 0.000 1.124 31 G CA 0.192 45.296 45.100 0.007 0.000 0.776 31 G HN 0.837 nan 8.290 nan 0.000 0.547 32 H N -1.022 118.034 119.070 -0.023 0.000 2.756 32 H HA -0.130 4.436 4.556 0.017 0.000 0.315 32 H C 1.049 176.356 175.328 -0.036 0.000 1.210 32 H CA 0.006 56.039 56.048 -0.026 0.000 1.150 32 H CB -1.937 27.810 29.762 -0.025 0.000 1.463 32 H HN 0.585 nan 8.280 nan 0.000 0.427 33 A N 2.067 124.892 122.820 0.009 0.000 2.492 33 A HA 0.495 4.825 4.320 0.018 0.000 0.254 33 A C 0.884 178.464 177.584 -0.006 0.000 1.091 33 A CA 0.512 52.545 52.037 -0.007 0.000 0.768 33 A CB 0.237 19.224 19.000 -0.021 0.000 1.028 33 A HN 0.591 nan 8.150 nan 0.000 0.498 34 R N 2.316 122.805 120.500 -0.018 0.000 2.663 34 R HA 0.653 5.003 4.340 0.018 0.000 0.267 34 R C -3.327 172.952 176.300 -0.034 0.000 1.038 34 R CA -1.503 54.586 56.100 -0.019 0.000 0.886 34 R CB 0.893 31.186 30.300 -0.012 0.000 1.249 34 R HN 0.456 nan 8.270 nan 0.000 0.463 38 A N 3.458 126.356 122.820 0.130 0.000 2.440 38 A HA 0.656 4.986 4.320 0.018 0.000 0.251 38 A C 0.115 177.605 177.584 -0.157 0.000 1.089 38 A CA -0.100 51.748 52.037 -0.315 0.000 0.779 38 A CB 0.430 19.330 19.000 -0.167 0.000 1.022 38 A HN 0.719 nan 8.150 nan 0.000 0.492 39 Q N 0.583 120.274 119.800 -0.182 0.000 2.347 39 Q HA 0.640 4.991 4.340 0.018 0.000 0.271 39 Q C -0.916 175.120 176.000 0.060 0.000 1.064 39 Q CA -0.468 55.331 55.803 -0.007 0.000 0.800 39 Q CB 2.550 31.340 28.738 0.087 0.000 1.304 39 Q HN 0.829 nan 8.270 nan 0.000 0.438 40 I N -2.032 118.575 120.570 0.062 0.000 2.730 40 I HA 0.556 4.736 4.170 0.018 0.000 0.298 40 I C -0.684 175.460 176.117 0.044 0.000 1.089 40 I CA -1.029 60.324 61.300 0.089 0.000 1.041 40 I CB 2.287 40.273 38.000 -0.023 0.000 1.235 40 I HN 0.478 nan 8.210 nan 0.000 0.423 41 E N 3.530 123.763 120.200 0.054 0.000 2.313 41 E HA 0.532 4.893 4.350 0.018 0.000 0.276 41 E C 0.409 176.981 176.600 -0.047 0.000 1.031 41 E CA 0.165 56.565 56.400 0.000 0.000 0.857 41 E CB 1.280 30.984 29.700 0.007 0.000 1.040 41 E HN 1.072 nan 8.360 nan 0.000 0.408 42 G N 3.305 112.077 108.800 -0.048 0.000 2.693 42 G HA2 -0.251 3.719 3.960 0.018 0.000 0.226 42 G HA3 -0.251 3.719 3.960 0.018 0.000 0.226 42 G C -0.089 174.759 174.900 -0.088 0.000 1.354 42 G CA -0.141 44.916 45.100 -0.071 0.000 0.873 42 G HN 0.641 nan 8.290 nan 0.000 0.562 43 D N -0.134 120.203 120.400 -0.105 0.000 2.355 43 D HA 0.261 4.912 4.640 0.018 0.000 0.206 43 D C 1.581 177.783 176.300 -0.163 0.000 1.010 43 D CA 1.484 55.429 54.000 -0.091 0.000 0.875 43 D CB 0.515 41.285 40.800 -0.049 0.000 0.966 43 D HN 0.902 nan 8.370 nan 0.000 0.512 44 S N -1.104 114.398 115.700 -0.331 0.000 2.697 44 S HA 0.642 5.122 4.470 0.018 0.000 0.289 44 S C 0.166 174.143 174.600 -1.038 0.000 1.149 44 S CA -0.133 57.604 58.200 -0.772 0.000 0.850 44 S CB 2.466 65.341 63.200 -0.541 0.000 1.151 44 S HN 0.281 nan 8.310 nan 0.000 0.491 45 G N -0.434 107.231 108.800 -1.890 0.000 2.778 45 G HA2 0.364 4.334 3.960 0.018 0.000 0.686 45 G HA3 0.364 4.334 3.960 0.018 0.000 0.686 45 G C 0.296 174.685 174.900 -0.852 0.000 1.309 45 G CA -0.321 44.095 45.100 -1.140 0.000 0.904 45 G HN 1.529 nan 8.290 nan 0.000 0.593 46 G N 1.813 110.409 108.800 -0.340 0.000 2.553 46 G HA2 0.743 4.714 3.960 0.018 0.000 0.278 46 G HA3 0.743 4.714 3.960 0.018 0.000 0.278 46 G C -1.542 173.301 174.900 -0.095 0.000 1.349 46 G CA -0.247 44.805 45.100 -0.079 0.000 1.037 46 G HN 0.792 nan 8.290 nan 0.000 0.508 47 P HA 0.263 nan 4.420 nan 0.000 0.272 47 P C -0.507 176.557 177.300 -0.395 0.000 1.230 47 P CA -0.154 62.738 63.100 -0.346 0.000 0.788 47 P CB 0.730 31.987 31.700 -0.738 0.000 0.949 48 I N 1.458 121.825 120.570 -0.339 0.000 2.304 48 I HA 0.253 4.434 4.170 0.018 0.000 0.291 48 I C -0.317 175.468 176.117 -0.554 0.000 1.018 48 I CA -0.377 60.750 61.300 -0.290 0.000 1.260 48 I CB 0.392 38.343 38.000 -0.080 0.000 1.390 48 I HN 0.274 nan 8.210 nan 0.000 0.475 49 W N 6.375 127.421 121.300 -0.422 0.000 2.496 49 W HA 0.563 5.234 4.660 0.017 0.000 0.327 49 W C -0.837 175.275 176.519 -0.678 0.000 1.086 49 W CA -0.383 56.728 57.345 -0.390 0.000 1.222 49 W CB 0.905 30.205 29.460 -0.266 0.000 1.304 49 W HN 0.155 nan 8.180 nan 0.000 0.547 50 F N 2.592 122.635 119.950 0.155 0.000 2.539 50 F HA 0.373 4.909 4.527 0.015 0.000 0.328 50 F C -0.533 175.302 175.800 0.057 0.000 1.148 50 F CA -1.102 56.960 58.000 0.103 0.000 0.940 50 F CB 0.552 39.591 39.000 0.065 0.000 1.194 50 F HN 0.024 nan 8.300 nan 0.000 0.438 51 F N 1.765 121.872 119.950 0.261 0.000 2.484 51 F HA 0.500 5.039 4.527 0.021 0.000 0.360 51 F C 0.813 176.731 175.800 0.195 0.000 1.101 51 F CA 0.550 58.695 58.000 0.243 0.000 1.251 51 F CB 1.170 40.320 39.000 0.250 0.000 1.132 51 F HN 0.443 nan 8.300 nan 0.000 0.570 52 T N 0.943 115.761 114.554 0.439 0.000 2.711 52 T HA 0.449 4.810 4.350 0.018 0.000 0.302 52 T C -1.194 173.701 174.700 0.324 0.000 1.373 52 T CA -0.791 61.465 62.100 0.260 0.000 1.000 52 T CB 0.869 69.825 68.868 0.147 0.000 1.483 52 T HN 0.567 nan 8.240 nan 0.000 0.499 53 S N 0.798 116.616 115.700 0.196 0.000 2.554 53 S HA 0.368 4.848 4.470 0.018 0.000 0.278 53 S C 1.215 175.904 174.600 0.148 0.000 1.242 53 S CA -0.571 57.751 58.200 0.204 0.000 1.051 53 S CB 1.626 64.905 63.200 0.130 0.000 0.986 53 S HN 0.652 nan 8.310 nan 0.000 0.502 54 K N 0.982 121.470 120.400 0.147 0.000 2.281 54 K HA -0.121 4.209 4.320 0.018 0.000 0.203 54 K C 0.772 177.412 176.600 0.066 0.000 1.046 54 K CA 1.751 58.098 56.287 0.099 0.000 0.938 54 K CB -1.394 31.162 32.500 0.093 0.000 0.737 54 K HN 0.952 nan 8.250 nan 0.000 0.458 55 D N -0.873 119.567 120.400 0.067 0.000 2.336 55 D HA 0.026 4.677 4.640 0.018 0.000 0.228 55 D C 0.192 176.511 176.300 0.031 0.000 1.120 55 D CA -0.357 53.669 54.000 0.045 0.000 0.839 55 D CB -0.740 40.089 40.800 0.049 0.000 0.932 55 D HN 0.132 nan 8.370 nan 0.000 0.509 56 N N 0.728 119.446 118.700 0.030 0.000 2.497 56 N HA 0.149 4.899 4.740 0.018 0.000 0.268 56 N C 1.268 176.761 175.510 -0.029 0.000 1.171 56 N CA 0.326 53.381 53.050 0.008 0.000 0.948 56 N CB 1.425 39.919 38.487 0.012 0.000 1.069 56 N HN 0.098 nan 8.380 nan 0.000 0.460 57 A N 4.933 127.723 122.820 -0.050 0.000 1.927 57 A HA -0.186 4.144 4.320 0.018 0.000 0.220 57 A C 2.216 179.648 177.584 -0.252 0.000 1.185 57 A CA 1.364 53.309 52.037 -0.154 0.000 0.639 57 A CB -0.675 18.232 19.000 -0.155 0.000 0.820 57 A HN 0.790 nan 8.150 nan 0.000 0.451 58 L N -0.722 120.393 121.223 -0.181 0.000 2.012 58 L HA -0.233 4.118 4.340 0.018 0.000 0.210 58 L C 2.513 179.323 176.870 -0.100 0.000 1.073 58 L CA 1.578 56.329 54.840 -0.149 0.000 0.748 58 L CB -0.699 41.308 42.059 -0.087 0.000 0.891 58 L HN 0.391 nan 8.230 nan 0.000 0.431 59 I N -0.015 120.519 120.570 -0.060 0.000 2.143 59 I HA -0.322 3.858 4.170 0.018 0.000 0.245 59 I C 1.846 177.945 176.117 -0.030 0.000 1.068 59 I CA 0.995 62.279 61.300 -0.027 0.000 1.326 59 I CB -0.527 37.474 38.000 0.001 0.000 1.028 59 I HN 0.267 nan 8.210 nan 0.000 0.412 63 G N 1.323 110.119 108.800 -0.006 0.000 2.660 63 G HA2 -0.472 3.498 3.960 0.018 0.000 0.321 63 G HA3 -0.472 3.498 3.960 0.018 0.000 0.321 63 G C 0.643 175.543 174.900 0.000 0.000 1.246 63 G CA 1.156 46.255 45.100 -0.002 0.000 1.000 63 G HN 0.403 nan 8.290 nan 0.000 0.550 64 Q N 1.705 121.505 119.800 -0.000 0.000 2.436 64 Q HA 0.355 4.705 4.340 0.018 0.000 0.209 64 Q C 1.051 177.049 176.000 -0.004 0.000 0.965 64 Q CA 1.418 57.221 55.803 -0.000 0.000 0.910 64 Q CB -0.342 28.397 28.738 0.000 0.000 0.980 64 Q HN 2.102 nan 8.270 nan 0.000 0.491 65 G N 0.106 108.902 108.800 -0.006 0.000 2.435 65 G HA2 0.003 3.974 3.960 0.018 0.000 0.603 65 G HA3 0.003 3.974 3.960 0.018 0.000 0.603 65 G C -1.550 173.344 174.900 -0.009 0.000 1.496 65 G CA -0.956 44.138 45.100 -0.011 0.000 0.896 65 G HN 0.095 nan 8.290 nan 0.000 0.657 66 R N 0.517 121.009 120.500 -0.012 0.000 2.750 66 R HA 0.560 4.910 4.340 0.018 0.000 0.281 66 R C 0.192 176.485 176.300 -0.012 0.000 0.972 66 R CA -1.085 55.010 56.100 -0.010 0.000 0.912 66 R CB 2.450 32.744 30.300 -0.011 0.000 1.187 66 R HN 0.553 nan 8.270 nan 0.000 0.464 67 R N 1.798 122.293 120.500 -0.008 0.000 2.491 67 R HA 0.243 4.594 4.340 0.018 0.000 0.283 67 R C -0.367 175.925 176.300 -0.014 0.000 1.072 67 R CA -0.077 56.017 56.100 -0.010 0.000 1.048 67 R CB 0.718 31.016 30.300 -0.003 0.000 0.983 67 R HN 0.471 nan 8.270 nan 0.000 0.450 68 V N 1.687 121.587 119.914 -0.023 0.000 3.102 68 V HA 0.597 4.728 4.120 0.018 0.000 0.312 68 V C -0.673 175.402 176.094 -0.031 0.000 1.135 68 V CA -1.145 61.139 62.300 -0.026 0.000 1.022 68 V CB 2.395 34.195 31.823 -0.038 0.000 1.056 68 V HN 0.474 nan 8.190 nan 0.000 0.436 69 I N 2.078 122.634 120.570 -0.023 0.000 2.433 69 I HA 0.706 4.886 4.170 0.018 0.000 0.292 69 I C 0.552 176.668 176.117 -0.001 0.000 1.001 69 I CA -0.111 61.180 61.300 -0.016 0.000 1.119 69 I CB 1.446 39.445 38.000 -0.001 0.000 1.289 69 I HN 1.034 nan 8.210 nan 0.000 0.438 70 G N 4.888 113.704 108.800 0.025 0.000 2.533 70 G HA2 0.615 4.586 3.960 0.018 0.000 0.310 70 G HA3 0.615 4.586 3.960 0.018 0.000 0.310 70 G C -0.395 174.584 174.900 0.131 0.000 1.266 70 G CA -0.403 44.737 45.100 0.068 0.000 0.967 70 G HN 0.724 nan 8.290 nan 0.000 0.493 71 A N 2.685 125.578 122.820 0.123 0.000 2.302 71 A HA 0.671 5.002 4.320 0.018 0.000 0.295 71 A C -1.093 176.634 177.584 0.239 0.000 1.235 71 A CA -0.460 51.669 52.037 0.153 0.000 0.876 71 A CB 0.276 19.319 19.000 0.071 0.000 1.133 71 A HN 0.820 nan 8.150 nan 0.000 0.533 72 F N 3.257 123.299 119.950 0.153 0.000 2.520 72 F HA 0.664 5.201 4.527 0.016 0.000 0.322 72 F C 0.126 176.007 175.800 0.136 0.000 1.103 72 F CA -0.246 57.846 58.000 0.154 0.000 0.926 72 F CB 2.156 41.281 39.000 0.209 0.000 1.154 72 F HN 0.579 nan 8.300 nan 0.000 0.453 73 S N 3.199 118.269 115.700 -1.049 0.000 2.541 73 S HA 0.649 5.130 4.470 0.018 0.000 0.280 73 S C -0.747 173.048 174.600 -1.342 0.000 1.112 73 S CA -0.505 57.073 58.200 -1.037 0.000 0.925 73 S CB 1.115 63.957 63.200 -0.597 0.000 1.067 73 S HN 0.964 nan 8.310 nan 0.000 0.479 74 S N 1.961 117.147 115.700 -0.857 0.000 2.584 74 S HA 0.255 4.735 4.470 0.018 0.000 0.270 74 S C 1.014 175.478 174.600 -0.227 0.000 1.346 74 S CA -0.497 57.479 58.200 -0.373 0.000 1.018 74 S CB 0.596 63.725 63.200 -0.119 0.000 0.899 74 S HN 0.921 nan 8.310 nan 0.000 0.542 75 K N 1.483 121.812 120.400 -0.118 0.000 2.103 75 K HA -0.078 4.253 4.320 0.018 0.000 0.207 75 K C 1.897 178.421 176.600 -0.127 0.000 1.048 75 K CA 1.421 57.650 56.287 -0.097 0.000 0.930 75 K CB -0.933 31.532 32.500 -0.057 0.000 0.716 75 K HN 0.861 nan 8.250 nan 0.000 0.444 76 G N -1.502 107.246 108.800 -0.087 0.000 2.920 76 G HA2 -0.103 3.868 3.960 0.018 0.000 0.208 76 G HA3 -0.103 3.868 3.960 0.018 0.000 0.208 76 G C -0.507 174.387 174.900 -0.009 0.000 1.159 76 G CA 0.317 45.373 45.100 -0.074 0.000 0.784 76 G HN 0.673 nan 8.290 nan 0.000 0.535 77 H N -0.094 118.855 119.070 -0.203 0.000 2.899 77 H HA -0.169 4.397 4.556 0.017 0.000 0.282 77 H C 1.016 176.215 175.328 -0.214 0.000 1.198 77 H CA 0.412 56.287 56.048 -0.288 0.000 1.140 77 H CB -0.771 29.009 29.762 0.028 0.000 1.317 77 H HN 0.663 nan 8.280 nan 0.000 0.375 78 D N 0.766 121.115 120.400 -0.086 0.000 2.333 78 D HA 0.048 4.698 4.640 0.018 0.000 0.208 78 D C 0.936 177.216 176.300 -0.033 0.000 0.984 78 D CA 0.312 54.307 54.000 -0.010 0.000 0.873 78 D CB 0.766 41.577 40.800 0.018 0.000 0.935 78 D HN 0.443 nan 8.370 nan 0.000 0.521 79 L N -0.394 120.698 121.223 -0.218 0.000 2.455 79 L HA 0.508 4.859 4.340 0.018 0.000 0.264 79 L C -1.878 174.734 176.870 -0.430 0.000 0.968 79 L CA -0.819 53.959 54.840 -0.104 0.000 0.827 79 L CB 1.921 44.026 42.059 0.075 0.000 1.317 79 L HN -0.311 nan 8.230 nan 0.000 0.407 80 F N 3.601 123.672 119.950 0.201 0.000 2.520 80 F HA 0.854 5.391 4.527 0.017 0.000 0.322 80 F C 0.208 176.278 175.800 0.449 0.000 1.103 80 F CA -0.469 57.655 58.000 0.206 0.000 0.926 80 F CB 2.267 41.297 39.000 0.050 0.000 1.154 80 F HN 0.515 nan 8.300 nan 0.000 0.453 81 A N 1.469 124.659 122.820 0.615 0.000 2.455 81 A HA 0.658 4.988 4.320 0.018 0.000 0.300 81 A C -1.134 176.710 177.584 0.433 0.000 1.040 81 A CA -0.696 51.637 52.037 0.494 0.000 0.697 81 A CB 1.703 20.933 19.000 0.382 0.000 1.265 81 A HN 0.568 nan 8.150 nan 0.000 0.407 82 S N 2.346 118.271 115.700 0.376 0.000 2.498 82 S HA 0.634 5.115 4.470 0.018 0.000 0.324 82 S C -0.616 173.996 174.600 0.019 0.000 1.071 82 S CA -0.434 57.916 58.200 0.249 0.000 1.113 82 S CB -0.322 63.106 63.200 0.381 0.000 0.976 82 S HN 0.481 nan 8.310 nan 0.000 0.462 83 I N 3.961 124.522 120.570 -0.015 0.000 2.321 83 I HA 0.341 4.522 4.170 0.018 0.000 0.291 83 I C 0.334 176.361 176.117 -0.150 0.000 0.998 83 I CA -0.416 60.803 61.300 -0.135 0.000 1.227 83 I CB 1.781 39.759 38.000 -0.037 0.000 1.368 83 I HN 0.483 nan 8.210 nan 0.000 0.466 84 S N 4.351 119.864 115.700 -0.311 0.000 2.475 84 S HA 0.911 5.392 4.470 0.018 0.000 0.298 84 S C -0.190 174.280 174.600 -0.216 0.000 1.119 84 S CA -0.190 57.825 58.200 -0.309 0.000 1.085 84 S CB 1.227 64.071 63.200 -0.593 0.000 1.028 84 S HN 0.931 nan 8.310 nan 0.000 0.489 85 G N 1.668 110.404 108.800 -0.106 0.000 2.428 85 G HA2 0.457 4.428 3.960 0.018 0.000 0.304 85 G HA3 0.457 4.428 3.960 0.018 0.000 0.304 85 G C -1.505 173.376 174.900 -0.031 0.000 1.303 85 G CA -0.488 44.580 45.100 -0.054 0.000 0.825 85 G HN 0.771 nan 8.290 nan 0.000 0.484 86 S N -0.956 114.730 115.700 -0.024 0.000 2.451 86 S HA 0.698 5.179 4.470 0.018 0.000 0.301 86 S C -1.016 173.568 174.600 -0.027 0.000 1.116 86 S CA -0.492 57.694 58.200 -0.023 0.000 1.093 86 S CB 1.104 64.291 63.200 -0.021 0.000 1.017 86 S HN 0.895 nan 8.310 nan 0.000 0.482 87 L N 6.383 127.592 121.223 -0.023 0.000 2.341 87 L HA 0.773 5.124 4.340 0.018 0.000 0.278 87 L C -0.318 176.540 176.870 -0.020 0.000 1.005 87 L CA -0.145 54.683 54.840 -0.021 0.000 0.818 87 L CB 1.220 43.264 42.059 -0.026 0.000 1.259 87 L HN 0.870 nan 8.230 nan 0.000 0.418 88 R N 2.521 123.011 120.500 -0.018 0.000 2.752 88 R HA 0.506 4.856 4.340 0.018 0.000 0.271 88 R C -1.314 174.995 176.300 0.015 0.000 1.026 88 R CA -0.918 55.179 56.100 -0.005 0.000 0.901 88 R CB 1.216 31.511 30.300 -0.009 0.000 1.243 88 R HN 0.559 nan 8.270 nan 0.000 0.463 89 E N 0.775 120.993 120.200 0.029 0.000 2.259 89 E HA 0.096 4.456 4.350 0.018 0.000 0.281 89 E C -1.209 175.434 176.600 0.071 0.000 1.027 89 E CA -0.298 56.136 56.400 0.056 0.000 0.838 89 E CB 1.030 30.759 29.700 0.047 0.000 1.066 89 E HN 0.536 nan 8.360 nan 0.000 0.401 90 D N 3.426 123.900 120.400 0.124 0.000 2.517 90 D HA 0.115 4.765 4.640 0.018 0.000 0.263 90 D C -1.274 175.128 176.300 0.170 0.000 1.233 90 D CA -0.376 53.721 54.000 0.162 0.000 0.849 90 D CB 0.578 41.513 40.800 0.225 0.000 1.261 90 D HN 0.171 nan 8.370 nan 0.000 0.516 91 T N 1.770 116.374 114.554 0.084 0.000 4.104 91 T HA 0.087 4.448 4.350 0.018 0.000 0.285 91 T C -0.126 174.578 174.700 0.008 0.000 1.346 91 T CA -0.402 61.717 62.100 0.033 0.000 1.158 91 T CB -0.124 68.763 68.868 0.031 0.000 1.290 91 T HN 0.185 nan 8.240 nan 0.000 0.975 92 D N 3.481 123.875 120.400 -0.009 0.000 2.316 92 D HA 0.164 4.814 4.640 0.018 0.000 0.245 92 D C -1.227 175.028 176.300 -0.076 0.000 1.171 92 D CA -2.518 51.464 54.000 -0.030 0.000 0.856 92 D CB 1.751 42.540 40.800 -0.018 0.000 1.090 92 D HN 0.087 nan 8.370 nan 0.000 0.476 93 P HA -0.201 nan 4.420 nan 0.000 0.217 93 P C 1.007 178.252 177.300 -0.091 0.000 1.151 93 P CA 1.327 64.379 63.100 -0.079 0.000 0.849 93 P CB 0.167 31.825 31.700 -0.069 0.000 0.787 94 A N -0.437 122.332 122.820 -0.084 0.000 1.930 94 A HA -0.108 4.223 4.320 0.018 0.000 0.217 94 A C 2.439 179.947 177.584 -0.126 0.000 1.175 94 A CA 1.788 53.773 52.037 -0.086 0.000 0.627 94 A CB -1.536 17.425 19.000 -0.065 0.000 0.815 94 A HN 0.084 nan 8.150 nan 0.000 0.443 95 V N -0.531 119.265 119.914 -0.198 0.000 2.379 95 V HA -0.193 3.937 4.120 0.018 0.000 0.245 95 V C 2.540 178.469 176.094 -0.275 0.000 1.044 95 V CA 1.708 63.779 62.300 -0.381 0.000 1.036 95 V CB -0.826 30.553 31.823 -0.740 0.000 0.664 95 V HN 0.344 nan 8.190 nan 0.000 0.453 96 V N 0.453 120.277 119.914 -0.150 0.000 2.282 96 V HA -0.332 3.798 4.120 0.018 0.000 0.249 96 V C 2.372 178.567 176.094 0.168 0.000 1.057 96 V CA 2.424 64.782 62.300 0.096 0.000 1.032 96 V CB -0.716 31.138 31.823 0.051 0.000 0.645 96 V HN 0.584 nan 8.190 nan 0.000 0.447 97 D N -0.411 119.989 120.400 0.001 0.000 2.104 97 D HA -0.168 4.483 4.640 0.018 0.000 0.194 97 D C 2.417 178.765 176.300 0.080 0.000 0.994 97 D CA 1.467 55.466 54.000 -0.001 0.000 0.830 97 D CB -0.241 40.523 40.800 -0.060 0.000 0.959 97 D HN 0.431 nan 8.370 nan 0.000 0.452 98 R N 0.143 120.653 120.500 0.018 0.000 2.075 98 R HA 0.008 4.358 4.340 0.018 0.000 0.232 98 R C 2.513 178.851 176.300 0.062 0.000 1.126 98 R CA 0.637 56.744 56.100 0.011 0.000 0.963 98 R CB -0.284 29.976 30.300 -0.067 0.000 0.858 98 R HN 0.216 nan 8.270 nan 0.000 0.435 99 L N -0.498 120.775 121.223 0.082 0.000 2.478 99 L HA 0.003 4.353 4.340 0.018 0.000 0.223 99 L C 1.047 178.106 176.870 0.315 0.000 1.140 99 L CA -0.231 54.719 54.840 0.183 0.000 0.842 99 L CB -0.253 41.910 42.059 0.174 0.000 0.953 99 L HN 0.298 nan 8.230 nan 0.000 0.452 100 W N 3.808 125.166 121.300 0.097 0.000 2.295 100 W HA -0.010 4.653 4.660 0.006 0.000 0.335 100 W C -0.054 176.469 176.519 0.007 0.000 1.351 100 W CA 0.456 57.801 57.345 -0.000 0.000 1.273 100 W CB 0.497 29.946 29.460 -0.017 0.000 1.214 100 W HN 0.286 nan 8.180 nan 0.000 0.563 101 N N 3.682 122.124 118.700 -0.429 0.000 2.825 101 N HA 0.410 5.161 4.740 0.018 0.000 0.253 101 N C -2.670 172.589 175.510 -0.418 0.000 1.426 101 N CA -1.523 51.385 53.050 -0.238 0.000 0.851 101 N CB 1.248 39.734 38.487 -0.002 0.000 1.470 101 N HN -0.048 nan 8.380 nan 0.000 0.517 102 P HA -0.027 nan 4.420 nan 0.000 0.220 102 P C 0.547 177.641 177.300 -0.343 0.000 1.148 102 P CA 1.206 64.098 63.100 -0.346 0.000 0.803 102 P CB -0.099 31.384 31.700 -0.362 0.000 0.782 103 Y N -0.675 119.524 120.300 -0.167 0.000 2.114 103 Y HA -0.156 4.404 4.550 0.016 0.000 0.284 103 Y C 2.456 178.315 175.900 -0.068 0.000 1.143 103 Y CA 0.891 58.936 58.100 -0.092 0.000 1.135 103 Y CB -1.706 36.749 38.460 -0.008 0.000 0.980 103 Y HN -0.260 nan 8.280 nan 0.000 0.499 104 V N 0.092 119.963 119.914 -0.071 0.000 2.343 104 V HA -0.324 3.806 4.120 0.018 0.000 0.247 104 V C 2.580 178.434 176.094 -0.401 0.000 1.051 104 V CA 1.577 63.704 62.300 -0.288 0.000 1.036 104 V CB -1.439 29.820 31.823 -0.940 0.000 0.654 104 V HN 0.491 nan 8.190 nan 0.000 0.451 105 A N 0.359 122.747 122.820 -0.721 0.000 1.903 105 A HA -0.281 4.050 4.320 0.018 0.000 0.219 105 A C 2.467 180.015 177.584 -0.060 0.000 1.191 105 A CA 2.588 54.401 52.037 -0.374 0.000 0.638 105 A CB -0.988 17.875 19.000 -0.228 0.000 0.823 105 A HN 0.641 nan 8.150 nan 0.000 0.451 106 A N -1.528 121.205 122.820 -0.145 0.000 1.948 106 A HA -0.209 4.122 4.320 0.018 0.000 0.220 106 A C 1.908 179.334 177.584 -0.264 0.000 1.177 106 A CA 1.581 53.486 52.037 -0.220 0.000 0.636 106 A CB -0.976 17.815 19.000 -0.348 0.000 0.815 106 A HN 0.790 nan 8.150 nan 0.000 0.449 107 W N -2.109 119.084 121.300 -0.178 0.000 2.595 107 W HA 0.118 4.790 4.660 0.019 0.000 0.257 107 W C -0.246 176.013 176.519 -0.434 0.000 1.267 107 W CA 0.261 57.400 57.345 -0.342 0.000 1.300 107 W CB -0.150 28.986 29.460 -0.540 0.000 1.120 107 W HN 0.289 nan 8.180 nan 0.000 0.618 108 Y N -0.107 120.315 120.300 0.203 0.000 2.338 108 Y HA 0.433 4.992 4.550 0.014 0.000 0.328 108 Y C 1.263 177.256 175.900 0.156 0.000 0.965 108 Y CA -0.460 57.766 58.100 0.210 0.000 1.208 108 Y CB 0.410 39.052 38.460 0.302 0.000 1.132 108 Y HN -0.074 nan 8.280 nan 0.000 0.469 109 E N 1.995 122.334 120.200 0.232 0.000 2.106 109 E HA -0.091 4.270 4.350 0.018 0.000 0.192 109 E C 2.030 178.728 176.600 0.162 0.000 0.984 109 E CA 1.304 57.795 56.400 0.152 0.000 0.806 109 E CB -0.630 29.130 29.700 0.099 0.000 0.750 109 E HN 0.900 nan 8.360 nan 0.000 0.458 110 G N -0.827 108.087 108.800 0.190 0.000 2.848 110 G HA2 0.381 4.351 3.960 0.018 0.000 0.208 110 G HA3 0.381 4.351 3.960 0.018 0.000 0.208 110 G C 1.291 176.263 174.900 0.121 0.000 1.152 110 G CA 0.795 45.977 45.100 0.136 0.000 0.789 110 G HN 1.342 nan 8.290 nan 0.000 0.531 111 G N 0.651 109.584 108.800 0.221 0.000 2.528 111 G HA2 -0.329 3.642 3.960 0.018 0.000 0.262 111 G HA3 -0.329 3.642 3.960 0.018 0.000 0.262 111 G C 0.962 175.821 174.900 -0.069 0.000 1.200 111 G CA 0.484 45.703 45.100 0.199 0.000 0.951 111 G HN 0.387 nan 8.290 nan 0.000 0.566 112 K N 0.604 120.708 120.400 -0.493 0.000 2.288 112 K HA 0.043 4.373 4.320 0.018 0.000 0.201 112 K C 1.593 178.026 176.600 -0.278 0.000 1.048 112 K CA 1.283 57.197 56.287 -0.621 0.000 0.956 112 K CB -0.015 32.004 32.500 -0.802 0.000 0.746 112 K HN 0.443 nan 8.250 nan 0.000 0.461 113 D N 1.246 121.541 120.400 -0.175 0.000 2.355 113 D HA -0.081 4.569 4.640 0.018 0.000 0.218 113 D C 0.136 176.417 176.300 -0.031 0.000 1.004 113 D CA 0.456 54.402 54.000 -0.090 0.000 0.880 113 D CB -0.053 40.707 40.800 -0.066 0.000 0.911 113 D HN 0.130 nan 8.370 nan 0.000 0.528 114 D N 1.705 122.101 120.400 -0.006 0.000 2.502 114 D HA -0.058 4.593 4.640 0.018 0.000 0.249 114 D C -1.430 174.908 176.300 0.063 0.000 1.188 114 D CA -1.151 52.893 54.000 0.073 0.000 0.890 114 D CB 1.655 42.562 40.800 0.178 0.000 1.140 114 D HN -0.009 nan 8.370 nan 0.000 0.505 115 P HA -0.097 nan 4.420 nan 0.000 0.218 115 P C 0.494 177.850 177.300 0.094 0.000 1.148 115 P CA 1.524 64.662 63.100 0.063 0.000 0.822 115 P CB 0.046 31.780 31.700 0.056 0.000 0.784 116 K N 0.144 120.627 120.400 0.138 0.000 3.165 116 K HA 0.222 4.552 4.320 0.018 0.000 0.270 116 K C 0.048 176.817 176.600 0.281 0.000 1.111 116 K CA 0.026 56.422 56.287 0.181 0.000 1.216 116 K CB -1.617 30.992 32.500 0.183 0.000 1.229 116 K HN 0.207 nan 8.250 nan 0.000 0.435 117 L N -0.060 121.287 121.223 0.207 0.000 2.365 117 L HA 0.827 5.177 4.340 0.018 0.000 0.273 117 L C -0.630 176.335 176.870 0.159 0.000 1.000 117 L CA -0.824 54.139 54.840 0.206 0.000 0.819 117 L CB 2.263 44.267 42.059 -0.091 0.000 1.284 117 L HN 0.288 nan 8.230 nan 0.000 0.418 118 A N 4.496 127.445 122.820 0.215 0.000 2.515 118 A HA 0.760 5.091 4.320 0.018 0.000 0.298 118 A C -2.103 175.568 177.584 0.145 0.000 1.059 118 A CA -0.496 51.630 52.037 0.148 0.000 0.698 118 A CB 1.843 20.921 19.000 0.130 0.000 1.289 118 A HN 0.583 nan 8.150 nan 0.000 0.404 119 L N 2.412 123.673 121.223 0.063 0.000 2.372 119 L HA 0.636 4.987 4.340 0.018 0.000 0.274 119 L C -1.201 175.743 176.870 0.123 0.000 0.988 119 L CA -0.282 54.548 54.840 -0.017 0.000 0.833 119 L CB 1.083 43.032 42.059 -0.183 0.000 1.236 119 L HN 0.647 nan 8.230 nan 0.000 0.410 120 L N 5.195 126.521 121.223 0.171 0.000 2.325 120 L HA 0.630 4.981 4.340 0.018 0.000 0.279 120 L C 0.078 177.055 176.870 0.178 0.000 1.054 120 L CA -0.766 54.180 54.840 0.176 0.000 0.804 120 L CB 1.218 43.383 42.059 0.177 0.000 1.200 120 L HN 0.647 nan 8.230 nan 0.000 0.436 121 R N 2.583 123.073 120.500 -0.017 0.000 2.494 121 R HA 0.635 4.985 4.340 0.018 0.000 0.305 121 R C -1.350 174.842 176.300 -0.180 0.000 0.959 121 R CA -0.885 54.994 56.100 -0.368 0.000 0.864 121 R CB 1.853 31.636 30.300 -0.862 0.000 1.159 121 R HN 0.371 nan 8.270 nan 0.000 0.446 122 L N 3.014 124.154 121.223 -0.138 0.000 2.276 122 L HA 0.346 4.696 4.340 0.018 0.000 0.286 122 L C -0.995 175.807 176.870 -0.113 0.000 1.024 122 L CA -0.270 54.560 54.840 -0.016 0.000 0.826 122 L CB 1.278 43.462 42.059 0.207 0.000 1.211 122 L HN 0.650 nan 8.230 nan 0.000 0.422 123 D N 5.681 126.020 120.400 -0.101 0.000 2.393 123 D HA 0.298 4.949 4.640 0.018 0.000 0.232 123 D C -0.129 176.158 176.300 -0.021 0.000 1.192 123 D CA 0.071 54.022 54.000 -0.082 0.000 0.882 123 D CB 1.461 42.213 40.800 -0.080 0.000 1.038 123 D HN 0.726 nan 8.370 nan 0.000 0.499 124 A N 2.708 125.540 122.820 0.020 0.000 2.409 124 A HA 0.088 4.418 4.320 0.018 0.000 0.262 124 A C 0.958 178.560 177.584 0.029 0.000 1.113 124 A CA -0.300 51.757 52.037 0.033 0.000 0.790 124 A CB 0.812 19.875 19.000 0.106 0.000 1.046 124 A HN 0.479 nan 8.150 nan 0.000 0.496 125 D N 0.432 120.825 120.400 -0.011 0.000 2.320 125 D HA 0.033 4.684 4.640 0.018 0.000 0.228 125 D C 0.716 177.071 176.300 0.091 0.000 0.978 125 D CA 1.724 55.751 54.000 0.046 0.000 0.905 125 D CB 0.180 41.025 40.800 0.075 0.000 1.051 125 D HN 0.800 nan 8.370 nan 0.000 0.471 126 H N -1.907 117.121 119.070 -0.069 0.000 2.960 126 H HA 0.739 5.306 4.556 0.018 0.000 0.323 126 H C -1.740 173.469 175.328 -0.198 0.000 1.326 126 H CA -1.016 54.957 56.048 -0.124 0.000 1.124 126 H CB 0.962 30.663 29.762 -0.102 0.000 1.853 126 H HN 0.079 nan 8.280 nan 0.000 0.536 127 A N 1.119 123.821 122.820 -0.197 0.000 2.486 127 A HA 0.388 4.718 4.320 0.018 0.000 0.300 127 A C -1.068 176.373 177.584 -0.240 0.000 1.048 127 A CA -0.775 51.059 52.037 -0.338 0.000 0.696 127 A CB 2.366 20.951 19.000 -0.692 0.000 1.278 127 A HN 0.697 nan 8.150 nan 0.000 0.405 128 Q N 1.304 120.956 119.800 -0.248 0.000 2.278 128 Q HA 0.676 5.026 4.340 0.018 0.000 0.257 128 Q C -1.481 174.155 176.000 -0.606 0.000 0.928 128 Q CA -0.256 55.257 55.803 -0.484 0.000 0.932 128 Q CB 0.776 29.170 28.738 -0.574 0.000 1.221 128 Q HN 0.653 nan 8.270 nan 0.000 0.434 129 I N 3.836 124.046 120.570 -0.600 0.000 2.389 129 I HA 0.382 4.563 4.170 0.018 0.000 0.288 129 I C -0.852 175.094 176.117 -0.285 0.000 0.999 129 I CA -0.603 60.540 61.300 -0.262 0.000 1.129 129 I CB 1.151 39.059 38.000 -0.155 0.000 1.288 129 I HN 0.504 nan 8.210 nan 0.000 0.444 130 W N 7.531 128.896 121.300 0.108 0.000 2.411 130 W HA 0.479 5.150 4.660 0.017 0.000 0.317 130 W C -0.773 175.854 176.519 0.180 0.000 1.030 130 W CA -0.687 56.732 57.345 0.124 0.000 1.239 130 W CB 1.493 31.027 29.460 0.123 0.000 1.304 130 W HN 0.182 nan 8.180 nan 0.000 0.437 131 L N 3.313 124.721 121.223 0.308 0.000 2.371 131 L HA 0.196 4.546 4.340 0.018 0.000 0.272 131 L C 0.573 177.602 176.870 0.265 0.000 1.124 131 L CA -0.362 54.621 54.840 0.238 0.000 0.816 131 L CB 0.363 42.508 42.059 0.143 0.000 1.129 131 L HN 0.296 nan 8.230 nan 0.000 0.448 132 N N 1.369 120.219 118.700 0.250 0.000 2.462 132 N HA 0.311 5.062 4.740 0.018 0.000 0.242 132 N C -0.007 175.590 175.510 0.145 0.000 1.010 132 N CA -0.039 53.150 53.050 0.231 0.000 0.939 132 N CB 1.352 40.024 38.487 0.309 0.000 1.127 132 N HN 0.715 nan 8.380 nan 0.000 0.509 133 G N 1.156 110.026 108.800 0.117 0.000 2.773 133 G HA2 0.524 4.495 3.960 0.018 0.000 0.186 133 G HA3 0.524 4.495 3.960 0.018 0.000 0.186 133 G C -0.836 174.105 174.900 0.069 0.000 1.411 133 G CA -0.321 44.829 45.100 0.084 0.000 1.054 133 G HN 0.630 nan 8.290 nan 0.000 0.579 134 S N -1.937 113.795 115.700 0.053 0.000 2.556 134 S HA 0.643 5.124 4.470 0.018 0.000 0.271 134 S C -0.786 173.835 174.600 0.034 0.000 1.135 134 S CA -0.071 58.155 58.200 0.043 0.000 0.858 134 S CB 1.678 64.901 63.200 0.039 0.000 1.114 134 S HN 1.492 nan 8.310 nan 0.000 0.468 135 S N 1.693 117.410 115.700 0.028 0.000 2.552 135 S HA 0.617 5.097 4.470 0.018 0.000 0.314 135 S C -0.822 173.789 174.600 0.018 0.000 1.099 135 S CA -0.722 57.491 58.200 0.022 0.000 1.070 135 S CB 0.843 64.055 63.200 0.019 0.000 0.998 135 S HN 0.882 nan 8.310 nan 0.000 0.474 136 L N 5.085 126.318 121.223 0.017 0.000 2.360 136 L HA 0.439 4.790 4.340 0.018 0.000 0.276 136 L C -0.191 176.686 176.870 0.012 0.000 1.121 136 L CA -0.269 54.580 54.840 0.014 0.000 0.845 136 L CB 0.294 42.361 42.059 0.014 0.000 1.143 136 L HN 0.732 nan 8.230 nan 0.000 0.452 137 L N 4.131 125.360 121.223 0.010 0.000 2.475 137 L HA 0.450 4.800 4.340 0.018 0.000 0.253 137 L C 0.776 177.650 176.870 0.007 0.000 1.198 137 L CA -0.800 54.045 54.840 0.008 0.000 0.814 137 L CB 0.311 42.374 42.059 0.007 0.000 1.134 137 L HN 0.725 nan 8.230 nan 0.000 0.478 138 A N 0.393 123.216 122.820 0.006 0.000 2.477 138 A HA 0.425 4.756 4.320 0.018 0.000 0.246 138 A C 0.536 178.123 177.584 0.005 0.000 1.078 138 A CA 0.138 52.178 52.037 0.005 0.000 0.770 138 A CB -0.033 18.970 19.000 0.004 0.000 1.011 138 A HN 0.809 nan 8.150 nan 0.000 0.494 139 G N 0.440 109.243 108.800 0.005 0.000 2.483 139 G HA2 0.473 4.443 3.960 0.018 0.000 0.248 139 G HA3 0.473 4.443 3.960 0.018 0.000 0.248 139 G C -0.330 174.572 174.900 0.004 0.000 1.248 139 G CA -0.394 44.709 45.100 0.005 0.000 0.838 139 G HN 0.698 nan 8.290 nan 0.000 0.566 140 I N 1.762 122.334 120.570 0.004 0.000 2.439 140 I HA 0.213 4.393 4.170 0.018 0.000 0.283 140 I C 0.044 176.163 176.117 0.003 0.000 1.023 140 I CA -0.658 60.644 61.300 0.003 0.000 1.100 140 I CB 1.859 39.861 38.000 0.003 0.000 1.238 140 I HN 0.284 nan 8.210 nan 0.000 0.445 141 K N 5.147 125.548 120.400 0.003 0.000 2.339 141 K HA 0.485 4.815 4.320 0.018 0.000 0.286 141 K C -0.699 175.902 176.600 0.002 0.000 1.050 141 K CA -0.218 56.071 56.287 0.003 0.000 0.956 141 K CB 2.279 34.781 32.500 0.003 0.000 0.990 141 K HN 0.327 nan 8.250 nan 0.000 0.475 142 V N 4.784 124.699 119.914 0.002 0.000 2.962 142 V HA 0.431 4.562 4.120 0.018 0.000 0.313 142 V C -1.084 175.011 176.094 0.002 0.000 1.099 142 V CA -1.031 61.270 62.300 0.002 0.000 0.971 142 V CB 1.965 33.790 31.823 0.002 0.000 1.028 142 V HN 0.618 nan 8.190 nan 0.000 0.430 143 L N 5.438 126.662 121.223 0.002 0.000 2.334 143 L HA 0.548 4.899 4.340 0.018 0.000 0.277 143 L C -0.501 176.370 176.870 0.002 0.000 1.075 143 L CA -0.370 54.471 54.840 0.002 0.000 0.804 143 L CB 1.427 43.487 42.059 0.001 0.000 1.174 143 L HN 0.478 nan 8.230 nan 0.000 0.438 144 L N 1.463 122.687 121.223 0.002 0.000 2.313 144 L HA 0.951 5.302 4.340 0.018 0.000 0.268 144 L C 0.291 177.162 176.870 0.002 0.000 1.010 144 L CA -0.502 54.339 54.840 0.002 0.000 0.814 144 L CB 1.983 44.043 42.059 0.002 0.000 1.304 144 L HN 0.760 nan 8.230 nan 0.000 0.441 145 G N 0.000 108.801 108.800 0.001 0.000 5.446 145 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 145 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 145 G CA 0.000 45.101 45.100 0.001 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925