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 3hhc_1_C DATA FIRST_RESID 2 DATA SEQUENCE RGcHIAQFKS LSPQELQAFK RAKDALEESL LLKDCKcRSR LFPRTWDLRQ DATA SEQUENCE LQVRERPVAL EAELALTLKV LEATADTDPA LGDVLDQPLH TLHHILSQLR DATA SEQUENCE AcIQXXXXXX XXXXXRLHHW LHRLQEAPKK ESPGcLEASV TFNLFRLLTR DATA SEQUENCE DLNcVASGDL cV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.276 176.300 -0.040 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 3 G N 1.150 109.937 108.800 -0.022 0.000 3.102 3 G HA2 0.403 4.363 3.960 0.000 0.000 0.264 3 G HA3 0.403 4.363 3.960 0.000 0.000 0.264 3 G C 0.344 175.160 174.900 -0.139 0.000 0.788 3 G CA 0.445 45.505 45.100 -0.067 0.000 2.029 3 G HN 0.639 nan 8.290 nan 0.000 0.608 4 c N 0.746 119.217 118.600 -0.214 0.000 2.595 4 c HA 0.388 4.958 4.570 0.000 0.000 0.384 4 c C 0.565 174.370 174.090 -0.476 0.000 1.289 4 c CA -0.372 55.855 56.329 -0.169 0.000 2.372 4 c CB 0.194 42.657 42.510 -0.078 0.000 2.593 4 c HN 0.717 nan 8.230 nan 0.000 0.639 5 H N 2.405 121.437 119.070 -0.063 0.000 2.823 5 H HA 0.120 4.676 4.556 0.000 0.000 0.222 5 H C 1.062 176.274 175.328 -0.194 0.000 1.414 5 H CA -0.018 55.965 56.048 -0.107 0.000 1.289 5 H CB 0.002 29.695 29.762 -0.115 0.000 1.970 5 H HN 0.720 nan 8.280 nan 0.000 0.517 6 I N -1.437 119.107 120.570 -0.044 0.000 2.381 6 I HA -0.206 3.964 4.170 0.000 0.000 0.255 6 I C 2.140 178.219 176.117 -0.063 0.000 1.140 6 I CA 1.624 62.922 61.300 -0.003 0.000 1.404 6 I CB -0.268 37.803 38.000 0.118 0.000 1.075 6 I HN 0.158 nan 8.210 nan 0.000 0.433 7 A N 1.754 124.545 122.820 -0.049 0.000 2.225 7 A HA -0.200 4.120 4.320 0.000 0.000 0.215 7 A C 2.388 179.917 177.584 -0.092 0.000 1.164 7 A CA 1.529 53.544 52.037 -0.036 0.000 0.710 7 A CB -0.782 18.212 19.000 -0.010 0.000 0.780 7 A HN 0.845 nan 8.150 nan 0.000 0.473 8 Q N -1.471 118.184 119.800 -0.243 0.000 2.230 8 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 8 Q C 1.363 177.223 176.000 -0.232 0.000 0.963 8 Q CA 1.237 56.862 55.803 -0.297 0.000 0.866 8 Q CB -0.538 27.928 28.738 -0.452 0.000 0.931 8 Q HN 0.664 nan 8.270 nan 0.000 0.452 9 F N 1.356 121.323 119.950 0.028 0.000 2.710 9 F HA 0.159 4.686 4.527 0.000 0.000 0.298 9 F C 1.914 177.703 175.800 -0.018 0.000 1.137 9 F CA 0.122 58.127 58.000 0.008 0.000 1.444 9 F CB 0.196 39.195 39.000 -0.001 0.000 1.111 9 F HN -0.049 nan 8.300 nan 0.000 0.580 10 K N 0.136 120.601 120.400 0.108 0.000 2.209 10 K HA -0.102 4.218 4.320 0.000 0.000 0.204 10 K C 1.805 178.422 176.600 0.027 0.000 1.048 10 K CA 1.586 57.901 56.287 0.047 0.000 0.940 10 K CB -0.146 32.365 32.500 0.018 0.000 0.729 10 K HN 0.150 nan 8.250 nan 0.000 0.451 11 S N 0.125 115.845 115.700 0.034 0.000 2.502 11 S HA 0.090 4.560 4.470 0.000 0.000 0.228 11 S C 0.804 175.428 174.600 0.041 0.000 1.061 11 S CA -0.320 57.894 58.200 0.024 0.000 0.935 11 S CB 0.106 63.313 63.200 0.011 0.000 0.809 11 S HN 0.202 nan 8.310 nan 0.000 0.510 12 L N 1.257 122.527 121.223 0.078 0.000 7.187 12 L HA -0.264 4.076 4.340 0.000 0.000 0.053 12 L C -0.294 176.630 176.870 0.090 0.000 1.569 12 L CA 1.681 56.583 54.840 0.103 0.000 1.592 12 L CB -1.537 40.556 42.059 0.057 0.000 2.792 12 L HN 0.697 nan 8.230 nan 0.000 1.114 13 S N -2.609 113.150 115.700 0.099 0.000 2.608 13 S HA 0.491 4.961 4.470 0.000 0.000 0.285 13 S C -2.398 172.262 174.600 0.099 0.000 1.108 13 S CA -0.327 57.925 58.200 0.086 0.000 0.858 13 S CB 1.834 65.082 63.200 0.080 0.000 1.077 13 S HN 0.406 nan 8.310 nan 0.000 0.450 14 P HA -0.152 nan 4.420 nan 0.000 0.217 14 P C 1.229 178.580 177.300 0.085 0.000 1.151 14 P CA 1.657 64.805 63.100 0.080 0.000 0.849 14 P CB 0.016 31.750 31.700 0.057 0.000 0.787 15 Q N -0.237 119.608 119.800 0.075 0.000 2.016 15 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 15 Q C 2.151 178.204 176.000 0.088 0.000 0.978 15 Q CA 1.569 57.410 55.803 0.064 0.000 0.833 15 Q CB -0.910 27.855 28.738 0.045 0.000 0.895 15 Q HN 0.386 nan 8.270 nan 0.000 0.427 16 E N 0.448 120.728 120.200 0.133 0.000 2.038 16 E HA -0.175 4.175 4.350 0.000 0.000 0.195 16 E C 2.048 178.861 176.600 0.355 0.000 1.000 16 E CA 1.089 57.623 56.400 0.223 0.000 0.803 16 E CB -0.296 29.593 29.700 0.316 0.000 0.750 16 E HN 0.223 nan 8.360 nan 0.000 0.448 17 L N 0.768 122.170 121.223 0.299 0.000 2.021 17 L HA -0.314 4.026 4.340 0.000 0.000 0.215 17 L C 2.784 179.815 176.870 0.269 0.000 1.074 17 L CA 1.442 56.463 54.840 0.302 0.000 0.760 17 L CB -0.456 41.732 42.059 0.215 0.000 0.889 17 L HN 0.187 nan 8.230 nan 0.000 0.433 18 Q N -0.165 119.737 119.800 0.170 0.000 2.050 18 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 18 Q C 2.199 178.254 176.000 0.091 0.000 0.980 18 Q CA 2.079 57.950 55.803 0.113 0.000 0.840 18 Q CB -0.357 28.423 28.738 0.070 0.000 0.898 18 Q HN 0.458 nan 8.270 nan 0.000 0.424 19 A N -0.928 121.921 122.820 0.048 0.000 1.972 19 A HA -0.139 4.181 4.320 0.000 0.000 0.219 19 A C 1.906 179.434 177.584 -0.094 0.000 1.169 19 A CA 1.290 53.292 52.037 -0.058 0.000 0.635 19 A CB -0.831 18.081 19.000 -0.148 0.000 0.810 19 A HN 0.468 nan 8.150 nan 0.000 0.446 20 F N -0.193 119.793 119.950 0.060 0.000 2.163 20 F HA -0.053 4.474 4.527 0.000 0.000 0.297 20 F C 2.310 178.150 175.800 0.067 0.000 1.094 20 F CA 1.664 59.704 58.000 0.066 0.000 1.290 20 F CB -0.018 39.033 39.000 0.086 0.000 1.017 20 F HN 0.162 nan 8.300 nan 0.000 0.483 21 K N 0.868 121.418 120.400 0.249 0.000 2.032 21 K HA -0.205 4.115 4.320 0.000 0.000 0.209 21 K C 2.167 178.823 176.600 0.093 0.000 1.048 21 K CA 1.518 57.894 56.287 0.149 0.000 0.927 21 K CB -0.109 32.454 32.500 0.106 0.000 0.712 21 K HN 0.174 nan 8.250 nan 0.000 0.441 22 R N 0.103 120.643 120.500 0.067 0.000 2.091 22 R HA -0.148 4.192 4.340 0.000 0.000 0.238 22 R C 2.463 178.784 176.300 0.035 0.000 1.136 22 R CA 1.323 57.444 56.100 0.035 0.000 0.959 22 R CB -0.516 29.791 30.300 0.012 0.000 0.856 22 R HN 0.273 nan 8.270 nan 0.000 0.437 23 A N 1.803 124.648 122.820 0.042 0.000 1.877 23 A HA -0.228 4.092 4.320 0.000 0.000 0.216 23 A C 2.151 179.772 177.584 0.061 0.000 1.186 23 A CA 1.645 53.709 52.037 0.044 0.000 0.620 23 A CB -0.431 18.603 19.000 0.056 0.000 0.822 23 A HN 0.268 nan 8.150 nan 0.000 0.443 24 K N -0.666 119.790 120.400 0.094 0.000 2.026 24 K HA -0.205 4.115 4.320 0.000 0.000 0.208 24 K C 1.415 178.050 176.600 0.058 0.000 1.048 24 K CA 1.714 58.049 56.287 0.080 0.000 0.929 24 K CB -0.258 32.307 32.500 0.109 0.000 0.713 24 K HN 0.346 nan 8.250 nan 0.000 0.439 25 D N 0.357 120.789 120.400 0.054 0.000 2.149 25 D HA -0.152 4.488 4.640 0.000 0.000 0.198 25 D C 1.711 178.031 176.300 0.033 0.000 0.990 25 D CA 1.421 55.446 54.000 0.041 0.000 0.839 25 D CB -0.151 40.669 40.800 0.033 0.000 0.948 25 D HN 0.388 nan 8.370 nan 0.000 0.460 26 A N 0.227 123.063 122.820 0.027 0.000 1.897 26 A HA -0.034 4.286 4.320 0.000 0.000 0.215 26 A C 2.369 179.961 177.584 0.014 0.000 1.181 26 A CA 0.572 52.620 52.037 0.018 0.000 0.620 26 A CB -0.603 18.404 19.000 0.012 0.000 0.821 26 A HN 0.168 nan 8.150 nan 0.000 0.443 27 L N -0.517 120.713 121.223 0.012 0.000 1.976 27 L HA -0.228 4.112 4.340 0.000 0.000 0.209 27 L C 2.638 179.504 176.870 -0.008 0.000 1.071 27 L CA 1.861 56.696 54.840 -0.007 0.000 0.746 27 L CB -0.722 41.324 42.059 -0.022 0.000 0.890 27 L HN 0.461 nan 8.230 nan 0.000 0.432 28 E N -0.205 120.002 120.200 0.012 0.000 2.097 28 E HA -0.305 4.045 4.350 0.000 0.000 0.196 28 E C 2.027 178.655 176.600 0.046 0.000 1.000 28 E CA 1.517 57.947 56.400 0.049 0.000 0.804 28 E CB -0.069 29.692 29.700 0.103 0.000 0.740 28 E HN 0.338 nan 8.360 nan 0.000 0.454 29 E N 0.301 120.522 120.200 0.034 0.000 2.268 29 E HA -0.093 4.257 4.350 0.000 0.000 0.195 29 E C 1.797 178.409 176.600 0.021 0.000 0.995 29 E CA 0.764 57.181 56.400 0.028 0.000 0.836 29 E CB 0.017 29.731 29.700 0.023 0.000 0.763 29 E HN 0.045 nan 8.360 nan 0.000 0.491 30 S N -1.292 114.416 115.700 0.014 0.000 2.524 30 S HA 0.140 4.610 4.470 0.000 0.000 0.216 30 S C 1.409 176.013 174.600 0.006 0.000 0.987 30 S CA -0.088 58.116 58.200 0.007 0.000 0.909 30 S CB 0.023 63.224 63.200 0.001 0.000 0.781 30 S HN 0.288 nan 8.310 nan 0.000 0.521 31 L N 0.628 121.858 121.223 0.011 0.000 2.375 31 L HA 0.231 4.571 4.340 0.000 0.000 0.215 31 L C 1.979 178.869 176.870 0.035 0.000 1.108 31 L CA 0.349 55.198 54.840 0.016 0.000 0.830 31 L CB -0.243 41.823 42.059 0.011 0.000 0.959 31 L HN 0.291 nan 8.230 nan 0.000 0.457 32 L N 0.433 121.679 121.223 0.038 0.000 2.131 32 L HA -0.141 4.199 4.340 0.000 0.000 0.210 32 L C 0.851 177.738 176.870 0.029 0.000 1.092 32 L CA 0.679 55.543 54.840 0.040 0.000 0.759 32 L CB -0.278 41.804 42.059 0.038 0.000 0.903 32 L HN 0.328 nan 8.230 nan 0.000 0.435 33 L N -0.711 120.525 121.223 0.022 0.000 2.536 33 L HA 0.372 4.712 4.340 0.000 0.000 0.242 33 L C 0.006 176.885 176.870 0.015 0.000 1.280 33 L CA -0.686 54.164 54.840 0.017 0.000 1.221 33 L CB -1.051 41.016 42.059 0.013 0.000 1.449 33 L HN 0.014 nan 8.230 nan 0.000 0.405 34 K N -0.283 120.128 120.400 0.018 0.000 1.857 34 K HA -0.168 4.152 4.320 0.000 0.000 0.673 34 K C -0.771 175.837 176.600 0.014 0.000 2.567 34 K CA 1.093 57.389 56.287 0.016 0.000 1.857 34 K CB -0.350 32.157 32.500 0.011 0.000 2.792 34 K HN 0.568 nan 8.250 nan 0.000 0.151 35 D N -0.633 119.775 120.400 0.013 0.000 2.624 35 D HA 0.398 5.039 4.640 0.000 0.000 0.257 35 D C -0.010 176.301 176.300 0.020 0.000 1.167 35 D CA -0.440 53.568 54.000 0.013 0.000 1.086 35 D CB 0.347 41.151 40.800 0.008 0.000 1.210 35 D HN 0.555 nan 8.370 nan 0.000 0.631 36 C N 0.875 120.186 119.300 0.017 0.000 2.741 36 C HA 0.264 4.724 4.460 0.000 0.000 0.403 36 C C 0.105 175.110 174.990 0.025 0.000 1.282 36 C CA -0.365 58.666 59.018 0.022 0.000 2.053 36 C CB -0.604 27.145 27.740 0.015 0.000 2.731 36 C HN 0.275 nan 8.230 nan 0.000 0.680 37 K N 1.196 121.617 120.400 0.035 0.000 2.324 37 K HA 0.575 4.895 4.320 0.000 0.000 0.253 37 K C -0.109 176.511 176.600 0.033 0.000 0.932 37 K CA -0.141 56.171 56.287 0.042 0.000 0.799 37 K CB 0.950 33.498 32.500 0.081 0.000 1.154 37 K HN 0.973 nan 8.250 nan 0.000 0.425 38 c N 0.359 118.970 118.600 0.019 0.000 0.168 38 c HA -0.219 4.352 4.570 0.000 0.000 0.017 38 c C 1.350 175.441 174.090 0.000 0.000 0.171 38 c CA 0.340 56.672 56.329 0.006 0.000 0.499 38 c CB -0.552 41.972 42.510 0.023 0.000 3.212 38 c HN 1.141 nan 8.230 nan 0.000 1.118 39 R N -0.460 120.034 120.500 -0.011 0.000 2.320 39 R HA 0.251 4.591 4.340 0.000 0.000 0.218 39 R C -0.431 175.858 176.300 -0.019 0.000 0.694 39 R CA 0.769 56.863 56.100 -0.011 0.000 0.936 39 R CB 0.272 30.562 30.300 -0.016 0.000 1.574 39 R HN 0.833 nan 8.270 nan 0.000 0.463 40 S N -0.717 114.965 115.700 -0.030 0.000 2.656 40 S HA 0.541 5.011 4.470 0.000 0.000 0.273 40 S C -1.436 173.135 174.600 -0.049 0.000 1.168 40 S CA -0.846 57.328 58.200 -0.043 0.000 0.817 40 S CB 2.049 65.205 63.200 -0.074 0.000 1.146 40 S HN 0.134 nan 8.310 nan 0.000 0.475 41 R N 0.983 121.448 120.500 -0.059 0.000 2.393 41 R HA 0.463 4.803 4.340 0.000 0.000 0.315 41 R C 0.446 176.640 176.300 -0.176 0.000 0.952 41 R CA -0.380 55.685 56.100 -0.059 0.000 0.842 41 R CB 0.791 31.102 30.300 0.018 0.000 1.163 41 R HN 0.495 nan 8.270 nan 0.000 0.450 42 L N 2.232 123.249 121.223 -0.343 0.000 2.131 42 L HA 0.092 4.432 4.340 0.000 0.000 0.206 42 L C 0.108 176.478 176.870 -0.832 0.000 1.087 42 L CA 1.314 55.678 54.840 -0.793 0.000 0.767 42 L CB 0.181 41.476 42.059 -1.273 0.000 0.917 42 L HN 0.533 nan 8.230 nan 0.000 0.441 43 F N -0.311 119.718 119.950 0.132 0.000 2.660 43 F HA 0.355 4.882 4.527 0.000 0.000 0.352 43 F C -2.290 173.643 175.800 0.222 0.000 1.257 43 F CA -2.097 56.043 58.000 0.234 0.000 1.200 43 F CB 0.036 39.171 39.000 0.224 0.000 1.473 43 F HN -0.204 nan 8.300 nan 0.000 0.561 44 P HA 0.172 nan 4.420 nan 0.000 0.271 44 P C 0.659 178.127 177.300 0.280 0.000 1.216 44 P CA -0.461 62.796 63.100 0.261 0.000 0.771 44 P CB 0.878 32.719 31.700 0.235 0.000 0.864 45 R N 1.310 121.929 120.500 0.199 0.000 2.346 45 R HA -0.014 4.326 4.340 0.000 0.000 0.199 45 R C 1.228 177.607 176.300 0.132 0.000 1.015 45 R CA 0.902 57.095 56.100 0.154 0.000 1.058 45 R CB -1.144 29.219 30.300 0.106 0.000 0.921 45 R HN 0.615 nan 8.270 nan 0.000 0.475 46 T N -4.558 110.097 114.554 0.169 0.000 3.037 46 T HA 0.008 4.358 4.350 0.000 0.000 0.252 46 T C 0.597 175.409 174.700 0.188 0.000 1.073 46 T CA -0.379 61.809 62.100 0.147 0.000 1.091 46 T CB 0.159 69.113 68.868 0.144 0.000 0.935 46 T HN 0.245 nan 8.240 nan 0.000 0.488 47 W N 1.492 122.825 121.300 0.055 0.000 2.497 47 W HA 0.616 5.276 4.660 0.000 0.000 0.359 47 W C -1.434 175.069 176.519 -0.026 0.000 1.131 47 W CA -0.580 56.775 57.345 0.016 0.000 1.280 47 W CB 1.557 31.045 29.460 0.048 0.000 1.319 47 W HN 0.084 nan 8.180 nan 0.000 0.626 48 D N 2.013 121.759 120.400 -1.089 0.000 2.706 48 D HA 0.125 4.766 4.640 0.000 0.000 0.225 48 D C 0.054 175.441 176.300 -1.523 0.000 1.241 48 D CA -0.617 52.827 54.000 -0.927 0.000 0.784 48 D CB 1.508 42.026 40.800 -0.469 0.000 1.521 48 D HN 0.236 nan 8.370 nan 0.000 0.461 49 L N 2.133 122.792 121.223 -0.940 0.000 2.187 49 L HA 0.016 4.356 4.340 0.000 0.000 0.213 49 L C 2.089 178.660 176.870 -0.499 0.000 1.100 49 L CA 1.540 55.973 54.840 -0.678 0.000 0.765 49 L CB -0.365 41.508 42.059 -0.310 0.000 0.904 49 L HN 0.495 nan 8.230 nan 0.000 0.437 50 R N -1.219 119.020 120.500 -0.435 0.000 2.357 50 R HA -0.101 4.239 4.340 0.000 0.000 0.202 50 R C 1.916 178.034 176.300 -0.303 0.000 1.047 50 R CA 0.370 56.294 56.100 -0.294 0.000 1.034 50 R CB -0.172 29.993 30.300 -0.224 0.000 0.875 50 R HN 0.577 nan 8.270 nan 0.000 0.473 51 Q N 0.418 119.944 119.800 -0.457 0.000 2.096 51 Q HA 0.009 4.349 4.340 0.000 0.000 0.197 51 Q C 0.693 176.575 176.000 -0.196 0.000 0.964 51 Q CA 0.722 56.314 55.803 -0.352 0.000 0.838 51 Q CB 0.059 28.487 28.738 -0.517 0.000 0.906 51 Q HN 0.283 nan 8.270 nan 0.000 0.444 52 L N 1.000 122.107 121.223 -0.193 0.000 2.479 52 L HA 0.082 4.422 4.340 0.000 0.000 0.248 52 L C 0.456 177.286 176.870 -0.066 0.000 1.205 52 L CA -0.431 54.368 54.840 -0.069 0.000 0.817 52 L CB 0.096 42.139 42.059 -0.027 0.000 1.162 52 L HN 0.069 nan 8.230 nan 0.000 0.486 53 Q N -0.450 119.335 119.800 -0.026 0.000 2.354 53 Q HA 0.101 4.441 4.340 0.000 0.000 0.244 53 Q C 1.234 177.218 176.000 -0.026 0.000 0.969 53 Q CA -0.431 55.358 55.803 -0.023 0.000 0.885 53 Q CB 1.582 30.319 28.738 -0.002 0.000 1.241 53 Q HN 0.563 nan 8.270 nan 0.000 0.461 54 V N 0.180 120.077 119.914 -0.028 0.000 2.317 54 V HA -0.349 3.771 4.120 0.000 0.000 0.251 54 V C 1.900 177.987 176.094 -0.013 0.000 1.065 54 V CA 2.022 64.307 62.300 -0.026 0.000 1.049 54 V CB -1.019 30.791 31.823 -0.022 0.000 0.651 54 V HN 0.813 nan 8.190 nan 0.000 0.450 55 R N 0.671 121.170 120.500 -0.002 0.000 2.237 55 R HA -0.052 4.288 4.340 0.000 0.000 0.219 55 R C 1.588 177.897 176.300 0.015 0.000 1.080 55 R CA 1.368 57.473 56.100 0.008 0.000 0.995 55 R CB -0.733 29.576 30.300 0.015 0.000 0.875 55 R HN 0.579 nan 8.270 nan 0.000 0.462 56 E N 1.144 121.351 120.200 0.012 0.000 2.389 56 E HA 0.097 4.447 4.350 0.000 0.000 0.199 56 E C 1.968 178.577 176.600 0.015 0.000 0.978 56 E CA 0.106 56.518 56.400 0.020 0.000 0.912 56 E CB 0.030 29.745 29.700 0.025 0.000 0.907 56 E HN 0.367 nan 8.360 nan 0.000 0.494 57 R N 0.921 121.417 120.500 -0.007 0.000 2.105 57 R HA -0.121 4.220 4.340 0.000 0.000 0.239 57 R C -0.593 175.711 176.300 0.006 0.000 1.135 57 R CA 1.409 57.497 56.100 -0.020 0.000 0.967 57 R CB -1.301 28.967 30.300 -0.054 0.000 0.861 57 R HN 0.137 nan 8.270 nan 0.000 0.442 58 P HA -0.137 nan 4.420 nan 0.000 0.215 58 P C 1.391 178.716 177.300 0.041 0.000 1.157 58 P CA 1.184 64.296 63.100 0.019 0.000 0.868 58 P CB -0.008 31.701 31.700 0.017 0.000 0.788 59 V N -0.129 119.816 119.914 0.053 0.000 2.490 59 V HA -0.234 3.886 4.120 0.000 0.000 0.250 59 V C 2.450 178.625 176.094 0.135 0.000 1.061 59 V CA 2.084 64.428 62.300 0.074 0.000 1.064 59 V CB -1.878 29.984 31.823 0.065 0.000 0.670 59 V HN 0.102 nan 8.190 nan 0.000 0.461 60 A N -0.182 122.740 122.820 0.169 0.000 1.873 60 A HA -0.120 4.201 4.320 0.000 0.000 0.215 60 A C 2.287 180.074 177.584 0.338 0.000 1.186 60 A CA 1.750 53.996 52.037 0.348 0.000 0.616 60 A CB -0.534 18.550 19.000 0.140 0.000 0.823 60 A HN 0.446 nan 8.150 nan 0.000 0.442 61 L N -0.300 121.019 121.223 0.160 0.000 1.989 61 L HA -0.257 4.083 4.340 0.000 0.000 0.211 61 L C 2.602 179.524 176.870 0.085 0.000 1.071 61 L CA 2.339 57.242 54.840 0.104 0.000 0.749 61 L CB -0.547 41.523 42.059 0.018 0.000 0.890 61 L HN 0.548 nan 8.230 nan 0.000 0.431 62 E N -0.185 120.051 120.200 0.060 0.000 2.049 62 E HA -0.277 4.073 4.350 0.000 0.000 0.198 62 E C 2.148 178.776 176.600 0.046 0.000 1.007 62 E CA 1.363 57.780 56.400 0.028 0.000 0.809 62 E CB -0.273 29.441 29.700 0.023 0.000 0.749 62 E HN 0.649 nan 8.360 nan 0.000 0.450 63 A N 1.414 124.288 122.820 0.090 0.000 1.873 63 A HA -0.328 3.992 4.320 0.000 0.000 0.218 63 A C 2.095 179.718 177.584 0.065 0.000 1.193 63 A CA 1.980 54.055 52.037 0.063 0.000 0.629 63 A CB -0.709 18.336 19.000 0.075 0.000 0.826 63 A HN 0.292 nan 8.150 nan 0.000 0.447 64 E N -0.450 119.855 120.200 0.176 0.000 2.065 64 E HA -0.234 4.117 4.350 0.000 0.000 0.201 64 E C 1.986 178.623 176.600 0.062 0.000 1.016 64 E CA 1.571 58.089 56.400 0.197 0.000 0.818 64 E CB -0.267 29.608 29.700 0.292 0.000 0.749 64 E HN 0.617 nan 8.360 nan 0.000 0.453 65 L N 0.115 121.347 121.223 0.015 0.000 1.989 65 L HA -0.239 4.101 4.340 0.000 0.000 0.211 65 L C 2.638 179.476 176.870 -0.053 0.000 1.071 65 L CA 1.280 56.091 54.840 -0.048 0.000 0.749 65 L CB -0.507 41.508 42.059 -0.075 0.000 0.890 65 L HN 0.244 nan 8.230 nan 0.000 0.431 66 A N -0.337 122.462 122.820 -0.035 0.000 1.917 66 A HA -0.245 4.075 4.320 0.000 0.000 0.219 66 A C 2.302 179.867 177.584 -0.033 0.000 1.182 66 A CA 1.786 53.799 52.037 -0.040 0.000 0.633 66 A CB -0.790 18.196 19.000 -0.022 0.000 0.819 66 A HN 0.416 nan 8.150 nan 0.000 0.448 67 L N -0.980 120.235 121.223 -0.013 0.000 2.005 67 L HA -0.142 4.198 4.340 0.000 0.000 0.207 67 L C 2.846 179.724 176.870 0.014 0.000 1.072 67 L CA 2.262 57.101 54.840 -0.000 0.000 0.744 67 L CB -0.554 41.520 42.059 0.024 0.000 0.895 67 L HN 0.509 nan 8.230 nan 0.000 0.433 68 T N -0.769 113.800 114.554 0.024 0.000 2.929 68 T HA -0.178 4.173 4.350 0.000 0.000 0.271 68 T C 1.741 176.426 174.700 -0.025 0.000 1.085 68 T CA 1.086 63.190 62.100 0.006 0.000 1.125 68 T CB -0.029 68.816 68.868 -0.037 0.000 0.874 68 T HN 0.170 nan 8.240 nan 0.000 0.494 69 L N 1.018 122.206 121.223 -0.058 0.000 2.095 69 L HA 0.282 4.622 4.340 0.000 0.000 0.204 69 L C 2.448 179.285 176.870 -0.055 0.000 1.080 69 L CA 1.772 56.550 54.840 -0.105 0.000 0.759 69 L CB -0.732 41.197 42.059 -0.217 0.000 0.914 69 L HN 0.175 nan 8.230 nan 0.000 0.439 70 K N -1.079 119.301 120.400 -0.033 0.000 2.026 70 K HA -0.133 4.187 4.320 0.000 0.000 0.208 70 K C 1.895 178.493 176.600 -0.005 0.000 1.048 70 K CA 1.810 58.091 56.287 -0.011 0.000 0.929 70 K CB -0.053 32.438 32.500 -0.015 0.000 0.713 70 K HN 0.224 nan 8.250 nan 0.000 0.439 71 V N 1.717 121.627 119.914 -0.006 0.000 2.358 71 V HA -0.211 3.909 4.120 0.000 0.000 0.246 71 V C 2.237 178.331 176.094 -0.001 0.000 1.047 71 V CA 1.407 63.705 62.300 -0.004 0.000 1.035 71 V CB -0.289 31.534 31.823 0.000 0.000 0.658 71 V HN 0.329 nan 8.190 nan 0.000 0.452 72 L N -0.389 120.836 121.223 0.003 0.000 2.362 72 L HA -0.126 4.214 4.340 0.000 0.000 0.219 72 L C 2.426 179.307 176.870 0.018 0.000 1.134 72 L CA 1.195 56.041 54.840 0.010 0.000 0.807 72 L CB -0.483 41.588 42.059 0.019 0.000 0.927 72 L HN 0.439 nan 8.230 nan 0.000 0.447 73 E N 0.224 120.437 120.200 0.021 0.000 2.076 73 E HA -0.114 4.236 4.350 0.000 0.000 0.190 73 E C 2.371 178.984 176.600 0.023 0.000 0.979 73 E CA 0.908 57.329 56.400 0.035 0.000 0.807 73 E CB -0.048 29.684 29.700 0.053 0.000 0.761 73 E HN 0.460 nan 8.360 nan 0.000 0.454 74 A N 0.930 123.757 122.820 0.013 0.000 1.933 74 A HA -0.181 4.139 4.320 0.000 0.000 0.218 74 A C 2.332 179.919 177.584 0.004 0.000 1.175 74 A CA 1.875 53.916 52.037 0.006 0.000 0.628 74 A CB -0.795 18.204 19.000 -0.002 0.000 0.814 74 A HN 0.162 nan 8.150 nan 0.000 0.444 75 T N 0.131 114.687 114.554 0.003 0.000 2.770 75 T HA 0.057 4.407 4.350 0.000 0.000 0.263 75 T C 2.285 176.988 174.700 0.005 0.000 1.039 75 T CA 1.426 63.526 62.100 0.000 0.000 1.142 75 T CB -0.505 68.360 68.868 -0.004 0.000 0.868 75 T HN 0.598 nan 8.240 nan 0.000 0.435 76 A N 2.062 124.889 122.820 0.011 0.000 1.948 76 A HA -0.222 4.099 4.320 0.000 0.000 0.220 76 A C 2.044 179.634 177.584 0.011 0.000 1.177 76 A CA 2.110 54.155 52.037 0.013 0.000 0.636 76 A CB -0.723 18.291 19.000 0.023 0.000 0.815 76 A HN 0.387 nan 8.150 nan 0.000 0.449 77 D N -1.535 118.872 120.400 0.012 0.000 2.091 77 D HA -0.069 4.571 4.640 0.000 0.000 0.199 77 D C 2.053 178.356 176.300 0.005 0.000 0.980 77 D CA 1.817 55.822 54.000 0.009 0.000 0.831 77 D CB -0.836 39.970 40.800 0.010 0.000 0.987 77 D HN 0.360 nan 8.370 nan 0.000 0.460 78 T N -0.523 114.033 114.554 0.003 0.000 2.881 78 T HA -0.141 4.209 4.350 0.000 0.000 0.270 78 T C 0.018 174.718 174.700 0.001 0.000 1.068 78 T CA 0.902 63.003 62.100 0.001 0.000 1.131 78 T CB -0.028 68.839 68.868 -0.001 0.000 0.871 78 T HN -0.087 nan 8.240 nan 0.000 0.479 79 D N -0.250 120.150 120.400 0.001 0.000 2.389 79 D HA 0.322 4.962 4.640 0.000 0.000 0.256 79 D C -2.137 174.164 176.300 0.001 0.000 1.239 79 D CA -2.215 51.785 54.000 0.001 0.000 0.925 79 D CB 1.890 42.690 40.800 0.000 0.000 1.145 79 D HN 0.010 nan 8.370 nan 0.000 0.542 80 P HA -0.109 nan 4.420 nan 0.000 0.215 80 P C 1.141 178.441 177.300 -0.001 0.000 1.153 80 P CA 1.307 64.407 63.100 0.001 0.000 0.853 80 P CB 0.342 32.042 31.700 -0.000 0.000 0.788 81 A N -0.681 122.139 122.820 -0.001 0.000 1.933 81 A HA -0.161 4.159 4.320 0.000 0.000 0.218 81 A C 2.079 179.662 177.584 -0.002 0.000 1.175 81 A CA 1.404 53.440 52.037 -0.002 0.000 0.628 81 A CB -1.621 17.378 19.000 -0.001 0.000 0.814 81 A HN 0.175 nan 8.150 nan 0.000 0.444 82 L N -0.007 121.215 121.223 -0.001 0.000 2.376 82 L HA 0.116 4.456 4.340 0.000 0.000 0.219 82 L C 2.161 179.031 176.870 -0.001 0.000 1.133 82 L CA 1.597 56.436 54.840 -0.000 0.000 0.816 82 L CB -0.755 41.304 42.059 0.000 0.000 0.933 82 L HN 0.273 nan 8.230 nan 0.000 0.449 83 G N -1.310 107.490 108.800 -0.000 0.000 2.448 83 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 83 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 83 G C 1.128 176.026 174.900 -0.004 0.000 1.135 83 G CA 0.619 45.719 45.100 0.001 0.000 0.784 83 G HN 0.383 nan 8.290 nan 0.000 0.543 84 D N 0.233 120.629 120.400 -0.008 0.000 2.264 84 D HA -0.048 4.593 4.640 0.000 0.000 0.208 84 D C 2.476 178.763 176.300 -0.022 0.000 0.966 84 D CA 0.454 54.446 54.000 -0.014 0.000 0.864 84 D CB 0.106 40.898 40.800 -0.013 0.000 0.933 84 D HN 0.283 nan 8.370 nan 0.000 0.499 85 V N 0.048 119.951 119.914 -0.020 0.000 3.506 85 V HA 0.011 4.132 4.120 0.000 0.000 0.263 85 V C 1.606 177.675 176.094 -0.042 0.000 1.203 85 V CA 0.532 62.815 62.300 -0.028 0.000 1.133 85 V CB 0.225 32.039 31.823 -0.016 0.000 0.802 85 V HN 0.081 nan 8.190 nan 0.000 0.459 86 L N -0.683 120.523 121.223 -0.028 0.000 2.556 86 L HA 0.214 4.554 4.340 0.000 0.000 0.226 86 L C 1.851 178.708 176.870 -0.022 0.000 1.089 86 L CA 0.924 55.748 54.840 -0.026 0.000 0.864 86 L CB -0.468 41.593 42.059 0.003 0.000 1.067 86 L HN 0.154 nan 8.230 nan 0.000 0.477 87 D N -0.144 120.245 120.400 -0.017 0.000 2.137 87 D HA -0.264 4.376 4.640 0.000 0.000 0.189 87 D C 2.027 178.330 176.300 0.005 0.000 0.998 87 D CA 1.462 55.462 54.000 -0.000 0.000 0.839 87 D CB 0.162 40.953 40.800 -0.016 0.000 0.962 87 D HN 0.182 nan 8.370 nan 0.000 0.446 88 Q N -0.219 119.552 119.800 -0.047 0.000 2.049 88 Q HA -0.029 4.312 4.340 0.000 0.000 0.198 88 Q C -0.967 174.991 176.000 -0.071 0.000 0.971 88 Q CA 1.413 57.181 55.803 -0.057 0.000 0.833 88 Q CB -1.057 27.620 28.738 -0.101 0.000 0.896 88 Q HN 0.221 nan 8.270 nan 0.000 0.434 89 P HA -0.161 nan 4.420 nan 0.000 0.216 89 P C 0.963 178.207 177.300 -0.093 0.000 1.153 89 P CA 1.202 64.017 63.100 -0.475 0.000 0.858 89 P CB -0.092 31.248 31.700 -0.600 0.000 0.789 90 L N -1.801 119.435 121.223 0.023 0.000 2.046 90 L HA -0.229 4.111 4.340 0.000 0.000 0.208 90 L C 2.763 179.761 176.870 0.213 0.000 1.077 90 L CA 1.540 56.449 54.840 0.114 0.000 0.747 90 L CB -1.220 40.911 42.059 0.120 0.000 0.896 90 L HN 0.178 nan 8.230 nan 0.000 0.432 91 H N 0.127 119.272 119.070 0.124 0.000 2.290 91 H HA -0.183 4.373 4.556 0.000 0.000 0.298 91 H C 2.106 177.540 175.328 0.176 0.000 1.087 91 H CA 2.201 58.340 56.048 0.153 0.000 1.291 91 H CB 0.142 29.938 29.762 0.057 0.000 1.369 91 H HN 0.212 nan 8.280 nan 0.000 0.492 92 T N 1.595 116.299 114.554 0.250 0.000 2.759 92 T HA -0.136 4.214 4.350 0.000 0.000 0.269 92 T C 2.117 176.960 174.700 0.238 0.000 1.042 92 T CA 1.006 63.254 62.100 0.247 0.000 1.140 92 T CB -0.351 68.658 68.868 0.234 0.000 0.864 92 T HN 0.090 nan 8.240 nan 0.000 0.455 93 L N 0.318 121.669 121.223 0.212 0.000 2.083 93 L HA -0.025 4.315 4.340 0.000 0.000 0.209 93 L C 2.080 178.933 176.870 -0.028 0.000 1.083 93 L CA 1.826 56.726 54.840 0.100 0.000 0.752 93 L CB -0.701 41.406 42.059 0.081 0.000 0.899 93 L HN 0.369 nan 8.230 nan 0.000 0.433 94 H N -2.711 116.362 119.070 0.004 0.000 2.326 94 H HA -0.192 4.364 4.556 0.000 0.000 0.301 94 H C 2.183 177.484 175.328 -0.045 0.000 1.081 94 H CA 1.792 57.812 56.048 -0.047 0.000 1.334 94 H CB 0.020 29.722 29.762 -0.099 0.000 1.385 94 H HN 0.483 nan 8.280 nan 0.000 0.504 95 H N 0.260 119.335 119.070 0.008 0.000 2.352 95 H HA -0.128 4.428 4.556 0.000 0.000 0.299 95 H C 2.063 177.386 175.328 -0.009 0.000 1.097 95 H CA 1.952 58.004 56.048 0.008 0.000 1.311 95 H CB -0.328 29.463 29.762 0.049 0.000 1.377 95 H HN 0.306 nan 8.280 nan 0.000 0.504 96 I N -0.523 119.975 120.570 -0.120 0.000 2.127 96 I HA -0.246 3.925 4.170 0.000 0.000 0.241 96 I C 2.340 178.237 176.117 -0.367 0.000 1.075 96 I CA 1.246 62.274 61.300 -0.453 0.000 1.334 96 I CB -0.249 37.492 38.000 -0.432 0.000 1.040 96 I HN 0.310 nan 8.210 nan 0.000 0.405 97 L N -0.084 121.016 121.223 -0.203 0.000 2.056 97 L HA -0.171 4.169 4.340 0.000 0.000 0.207 97 L C 2.596 179.411 176.870 -0.093 0.000 1.078 97 L CA 1.912 56.670 54.840 -0.137 0.000 0.749 97 L CB -0.696 41.304 42.059 -0.097 0.000 0.901 97 L HN 0.155 nan 8.230 nan 0.000 0.433 98 S N -1.117 114.538 115.700 -0.073 0.000 2.353 98 S HA -0.228 4.242 4.470 0.000 0.000 0.222 98 S C 1.987 176.545 174.600 -0.069 0.000 1.035 98 S CA 1.396 59.567 58.200 -0.048 0.000 1.025 98 S CB -0.291 62.892 63.200 -0.028 0.000 0.902 98 S HN 0.611 nan 8.310 nan 0.000 0.440 99 Q N 0.473 120.193 119.800 -0.133 0.000 2.135 99 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 99 Q C 2.179 178.178 176.000 -0.001 0.000 0.981 99 Q CA 0.788 56.557 55.803 -0.056 0.000 0.856 99 Q CB -0.711 28.032 28.738 0.008 0.000 0.902 99 Q HN 0.429 nan 8.270 nan 0.000 0.425 100 L N 0.638 121.828 121.223 -0.056 0.000 2.017 100 L HA -0.159 4.181 4.340 0.000 0.000 0.208 100 L C 2.113 178.978 176.870 -0.009 0.000 1.073 100 L CA 1.770 56.590 54.840 -0.033 0.000 0.745 100 L CB -0.496 41.512 42.059 -0.084 0.000 0.894 100 L HN 0.187 nan 8.230 nan 0.000 0.432 101 R N -1.032 119.459 120.500 -0.016 0.000 2.276 101 R HA 0.025 4.365 4.340 0.000 0.000 0.203 101 R C 1.867 178.169 176.300 0.004 0.000 1.017 101 R CA 0.756 56.855 56.100 -0.002 0.000 1.010 101 R CB -0.085 30.214 30.300 -0.001 0.000 0.900 101 R HN 0.376 nan 8.270 nan 0.000 0.469 102 A N -0.726 122.096 122.820 0.003 0.000 2.218 102 A HA 0.014 4.334 4.320 0.000 0.000 0.209 102 A C 1.230 178.819 177.584 0.008 0.000 1.168 102 A CA 0.312 52.353 52.037 0.007 0.000 0.804 102 A CB 0.190 19.194 19.000 0.007 0.000 0.834 102 A HN 0.379 nan 8.150 nan 0.000 0.482 103 c N -1.092 117.516 118.600 0.012 0.000 3.657 103 c HA 0.416 4.986 4.570 0.000 0.000 0.291 103 c C 1.457 175.553 174.090 0.010 0.000 1.572 103 c CA -0.317 56.018 56.329 0.010 0.000 1.818 103 c CB -0.495 42.027 42.510 0.020 0.000 2.903 103 c HN 0.517 nan 8.230 nan 0.000 0.632 104 I N 0.512 121.089 120.570 0.011 0.000 3.172 104 I HA 0.158 4.328 4.170 0.000 0.000 0.278 104 I C 1.588 177.711 176.117 0.011 0.000 1.174 104 I CA 1.895 63.202 61.300 0.012 0.000 1.445 104 I CB -1.152 36.857 38.000 0.014 0.000 1.175 104 I HN 0.541 nan 8.210 nan 0.000 0.447 118 L N 0.150 121.467 121.223 0.156 0.000 2.728 118 L HA 0.468 4.808 4.340 0.000 0.000 0.238 118 L C 0.761 177.522 176.870 -0.182 0.000 1.143 118 L CA 0.633 55.478 54.840 0.008 0.000 0.937 118 L CB 0.149 42.149 42.059 -0.097 0.000 1.225 118 L HN 0.105 nan 8.230 nan 0.000 0.507 119 H N -2.136 117.052 119.070 0.197 0.000 2.740 119 H HA 0.125 4.681 4.556 0.000 0.000 0.265 119 H C 1.061 176.481 175.328 0.153 0.000 0.978 119 H CA 0.524 56.665 56.048 0.156 0.000 1.198 119 H CB 0.104 29.929 29.762 0.105 0.000 1.467 119 H HN 0.548 nan 8.280 nan 0.000 0.511 120 H N -0.045 119.137 119.070 0.186 0.000 2.495 120 H HA -0.128 4.428 4.556 0.000 0.000 0.287 120 H C 1.744 177.120 175.328 0.080 0.000 1.033 120 H CA 0.861 56.975 56.048 0.110 0.000 1.307 120 H CB -0.055 29.760 29.762 0.089 0.000 1.401 120 H HN 0.400 nan 8.280 nan 0.000 0.555 121 W N 0.564 121.763 121.300 -0.168 0.000 2.574 121 W HA 0.016 4.676 4.660 0.000 0.000 0.282 121 W C 2.153 178.512 176.519 -0.266 0.000 1.197 121 W CA 0.057 57.179 57.345 -0.372 0.000 1.376 121 W CB -0.322 28.787 29.460 -0.584 0.000 1.091 121 W HN 0.029 nan 8.180 nan 0.000 0.569 122 L N 0.750 121.963 121.223 -0.017 0.000 1.976 122 L HA -0.250 4.091 4.340 0.000 0.000 0.209 122 L C 2.620 179.378 176.870 -0.187 0.000 1.071 122 L CA 2.518 57.278 54.840 -0.133 0.000 0.746 122 L CB -1.810 40.271 42.059 0.036 0.000 0.890 122 L HN 0.210 nan 8.230 nan 0.000 0.432 123 H N -0.139 118.848 119.070 -0.138 0.000 2.426 123 H HA -0.210 4.346 4.556 0.000 0.000 0.298 123 H C 2.313 177.502 175.328 -0.232 0.000 1.107 123 H CA 1.618 57.585 56.048 -0.135 0.000 1.298 123 H CB 0.221 29.942 29.762 -0.069 0.000 1.377 123 H HN 0.174 nan 8.280 nan 0.000 0.519 124 R N 1.031 121.346 120.500 -0.309 0.000 2.075 124 R HA -0.062 4.278 4.340 0.000 0.000 0.232 124 R C 2.621 178.629 176.300 -0.485 0.000 1.126 124 R CA 0.715 56.565 56.100 -0.417 0.000 0.963 124 R CB -0.641 29.358 30.300 -0.500 0.000 0.858 124 R HN 0.403 nan 8.270 nan 0.000 0.435 125 L N 0.818 121.690 121.223 -0.586 0.000 2.456 125 L HA -0.134 4.206 4.340 0.000 0.000 0.224 125 L C 2.230 178.883 176.870 -0.361 0.000 1.148 125 L CA 0.886 55.408 54.840 -0.529 0.000 0.825 125 L CB -0.153 41.525 42.059 -0.636 0.000 0.937 125 L HN 0.267 nan 8.230 nan 0.000 0.450 126 Q N -0.223 119.361 119.800 -0.361 0.000 2.123 126 Q HA -0.114 4.226 4.340 0.000 0.000 0.196 126 Q C 0.777 176.597 176.000 -0.300 0.000 0.958 126 Q CA 0.716 56.336 55.803 -0.305 0.000 0.841 126 Q CB 0.153 28.687 28.738 -0.340 0.000 0.915 126 Q HN 0.264 nan 8.270 nan 0.000 0.455 127 E N 0.094 120.075 120.200 -0.364 0.000 2.545 127 E HA 0.111 4.461 4.350 0.000 0.000 0.271 127 E C 0.070 176.533 176.600 -0.228 0.000 1.508 127 E CA -0.055 56.179 56.400 -0.276 0.000 1.774 127 E CB 0.241 29.777 29.700 -0.274 0.000 1.460 127 E HN 0.346 nan 8.360 nan 0.000 0.449 128 A N 0.464 123.154 122.820 -0.216 0.000 2.016 128 A HA 0.208 4.528 4.320 0.000 0.000 0.202 128 A C -0.934 176.567 177.584 -0.137 0.000 1.632 128 A CA -0.075 51.846 52.037 -0.194 0.000 0.891 128 A CB -0.630 18.229 19.000 -0.234 0.000 1.103 128 A HN 0.162 nan 8.150 nan 0.000 0.547 129 P HA -0.034 nan 4.420 nan 0.000 0.239 129 P C 0.485 177.739 177.300 -0.077 0.000 1.184 129 P CA 1.180 64.229 63.100 -0.086 0.000 0.760 129 P CB -0.111 31.543 31.700 -0.076 0.000 0.884 130 K N -1.702 118.644 120.400 -0.090 0.000 2.477 130 K HA 0.252 4.572 4.320 0.000 0.000 0.208 130 K C 1.364 177.919 176.600 -0.075 0.000 1.117 130 K CA -0.288 55.954 56.287 -0.076 0.000 1.039 130 K CB 0.434 32.887 32.500 -0.079 0.000 0.937 130 K HN -0.133 nan 8.250 nan 0.000 0.570 131 K N 0.824 121.172 120.400 -0.087 0.000 2.481 131 K HA 0.167 4.487 4.320 0.000 0.000 0.210 131 K C -0.667 175.890 176.600 -0.072 0.000 1.161 131 K CA -0.005 56.234 56.287 -0.080 0.000 1.023 131 K CB 0.888 33.328 32.500 -0.099 0.000 0.971 131 K HN 0.012 nan 8.250 nan 0.000 0.577 132 E N 0.832 120.988 120.200 -0.074 0.000 2.369 132 E HA 0.173 4.523 4.350 0.000 0.000 0.270 132 E C -0.950 175.621 176.600 -0.048 0.000 0.909 132 E CA -0.541 55.822 56.400 -0.062 0.000 0.775 132 E CB 2.078 31.731 29.700 -0.078 0.000 1.270 132 E HN 0.208 nan 8.360 nan 0.000 0.445 133 S N 0.560 116.238 115.700 -0.035 0.000 2.592 133 S HA 0.229 4.699 4.470 0.000 0.000 0.271 133 S C -1.914 172.669 174.600 -0.027 0.000 1.326 133 S CA -1.000 57.184 58.200 -0.027 0.000 1.024 133 S CB 1.150 64.339 63.200 -0.018 0.000 0.921 133 S HN 0.172 nan 8.310 nan 0.000 0.527 134 P HA -0.067 nan 4.420 nan 0.000 0.215 134 P C 1.771 179.057 177.300 -0.022 0.000 1.157 134 P CA 1.769 64.856 63.100 -0.023 0.000 0.874 134 P CB -0.471 31.218 31.700 -0.018 0.000 0.790 135 G N -0.920 107.870 108.800 -0.018 0.000 2.440 135 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 135 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 135 G C 1.868 176.756 174.900 -0.019 0.000 1.154 135 G CA 1.002 46.092 45.100 -0.017 0.000 0.767 135 G HN 0.354 nan 8.290 nan 0.000 0.552 136 c N 0.373 118.965 118.600 -0.013 0.000 2.442 136 c HA 0.039 4.609 4.570 0.000 0.000 0.279 136 c C 2.972 177.052 174.090 -0.018 0.000 1.237 136 c CA 1.136 57.461 56.329 -0.006 0.000 1.722 136 c CB -1.187 41.315 42.510 -0.013 0.000 2.056 136 c HN 0.419 nan 8.230 nan 0.000 0.469 137 L N 0.732 121.937 121.223 -0.029 0.000 2.042 137 L HA -0.183 4.157 4.340 0.000 0.000 0.210 137 L C 2.750 179.611 176.870 -0.016 0.000 1.076 137 L CA 2.360 57.186 54.840 -0.024 0.000 0.749 137 L CB -1.001 41.038 42.059 -0.032 0.000 0.893 137 L HN 0.550 nan 8.230 nan 0.000 0.432 138 E N 0.411 120.588 120.200 -0.039 0.000 2.085 138 E HA -0.266 4.084 4.350 0.000 0.000 0.194 138 E C 2.204 178.717 176.600 -0.146 0.000 0.994 138 E CA 1.318 57.679 56.400 -0.065 0.000 0.801 138 E CB -0.013 29.652 29.700 -0.059 0.000 0.743 138 E HN 0.471 nan 8.360 nan 0.000 0.453 139 A N 0.373 123.086 122.820 -0.179 0.000 1.930 139 A HA -0.127 4.193 4.320 0.000 0.000 0.217 139 A C 2.350 179.691 177.584 -0.405 0.000 1.175 139 A CA 1.600 53.380 52.037 -0.429 0.000 0.627 139 A CB -0.449 18.439 19.000 -0.187 0.000 0.815 139 A HN 0.284 nan 8.150 nan 0.000 0.443 140 S N -0.160 115.520 115.700 -0.033 0.000 2.343 140 S HA -0.180 4.290 4.470 0.000 0.000 0.219 140 S C 2.071 176.858 174.600 0.311 0.000 1.033 140 S CA 1.874 60.204 58.200 0.216 0.000 1.014 140 S CB -0.976 62.324 63.200 0.167 0.000 0.915 140 S HN 0.963 nan 8.310 nan 0.000 0.435 141 V N 0.383 120.423 119.914 0.210 0.000 2.594 141 V HA -0.119 4.001 4.120 0.000 0.000 0.253 141 V C 1.964 178.036 176.094 -0.036 0.000 1.069 141 V CA 2.067 64.422 62.300 0.091 0.000 1.082 141 V CB -1.671 30.190 31.823 0.063 0.000 0.680 141 V HN 0.382 nan 8.190 nan 0.000 0.469 142 T N 0.904 115.383 114.554 -0.124 0.000 2.701 142 T HA 0.009 4.360 4.350 0.000 0.000 0.263 142 T C 1.555 176.214 174.700 -0.067 0.000 1.040 142 T CA 2.154 64.151 62.100 -0.172 0.000 1.147 142 T CB -0.504 68.153 68.868 -0.351 0.000 0.865 142 T HN 0.599 nan 8.240 nan 0.000 0.426 143 F N 1.488 121.487 119.950 0.081 0.000 2.234 143 F HA -0.019 4.508 4.527 0.000 0.000 0.299 143 F C 2.442 178.282 175.800 0.067 0.000 1.087 143 F CA 0.559 58.607 58.000 0.081 0.000 1.340 143 F CB -0.266 38.794 39.000 0.100 0.000 1.031 143 F HN 0.150 nan 8.300 nan 0.000 0.500 144 N N 0.813 119.613 118.700 0.167 0.000 2.446 144 N HA -0.063 4.677 4.740 0.000 0.000 0.179 144 N C 1.717 177.168 175.510 -0.098 0.000 1.054 144 N CA 0.219 53.247 53.050 -0.037 0.000 0.905 144 N CB -0.081 38.126 38.487 -0.467 0.000 0.973 144 N HN 0.262 nan 8.380 nan 0.000 0.448 145 L N -0.492 120.705 121.223 -0.044 0.000 1.978 145 L HA -0.243 4.097 4.340 0.000 0.000 0.218 145 L C 1.889 178.723 176.870 -0.059 0.000 1.075 145 L CA 1.737 56.538 54.840 -0.065 0.000 0.767 145 L CB -0.519 41.548 42.059 0.012 0.000 0.890 145 L HN 0.250 nan 8.230 nan 0.000 0.434 146 F N 0.353 120.250 119.950 -0.088 0.000 2.161 146 F HA -0.281 4.246 4.527 0.000 0.000 0.300 146 F C 2.729 178.475 175.800 -0.089 0.000 1.089 146 F CA 1.825 59.773 58.000 -0.086 0.000 1.282 146 F CB -0.134 38.853 39.000 -0.021 0.000 1.010 146 F HN -0.004 nan 8.300 nan 0.000 0.485 147 R N 0.317 120.812 120.500 -0.008 0.000 2.148 147 R HA -0.111 4.229 4.340 0.000 0.000 0.223 147 R C 2.256 178.448 176.300 -0.179 0.000 1.088 147 R CA 1.233 57.281 56.100 -0.087 0.000 0.985 147 R CB -0.372 29.937 30.300 0.015 0.000 0.880 147 R HN 0.520 nan 8.270 nan 0.000 0.451 148 L N 0.319 121.421 121.223 -0.202 0.000 2.044 148 L HA -0.101 4.239 4.340 0.000 0.000 0.205 148 L C 1.888 178.605 176.870 -0.255 0.000 1.075 148 L CA 1.217 55.930 54.840 -0.212 0.000 0.747 148 L CB -0.082 41.840 42.059 -0.228 0.000 0.903 148 L HN 0.274 nan 8.230 nan 0.000 0.435 149 L N -0.850 120.165 121.223 -0.347 0.000 2.072 149 L HA -0.139 4.201 4.340 0.000 0.000 0.205 149 L C 2.597 179.259 176.870 -0.347 0.000 1.079 149 L CA 1.748 56.357 54.840 -0.385 0.000 0.752 149 L CB -0.936 40.803 42.059 -0.533 0.000 0.906 149 L HN 0.440 nan 8.230 nan 0.000 0.436 150 T N -3.312 110.956 114.554 -0.477 0.000 3.039 150 T HA 0.007 4.357 4.350 0.000 0.000 0.250 150 T C 1.882 176.419 174.700 -0.271 0.000 1.052 150 T CA 0.155 61.994 62.100 -0.434 0.000 1.125 150 T CB 0.296 68.704 68.868 -0.766 0.000 0.908 150 T HN 0.075 nan 8.240 nan 0.000 0.473 151 R N 1.053 121.403 120.500 -0.250 0.000 2.009 151 R HA 0.225 4.565 4.340 0.000 0.000 0.206 151 R C 1.907 178.132 176.300 -0.125 0.000 1.356 151 R CA 1.022 57.030 56.100 -0.153 0.000 1.088 151 R CB -0.446 29.782 30.300 -0.119 0.000 0.959 151 R HN 0.118 nan 8.270 nan 0.000 0.469 152 D N 0.950 121.276 120.400 -0.124 0.000 2.106 152 D HA -0.199 4.441 4.640 0.000 0.000 0.191 152 D C 1.819 178.063 176.300 -0.093 0.000 0.997 152 D CA 1.421 55.360 54.000 -0.102 0.000 0.834 152 D CB -0.453 40.299 40.800 -0.081 0.000 0.956 152 D HN 0.139 nan 8.370 nan 0.000 0.448 153 L N 1.569 122.726 121.223 -0.110 0.000 1.989 153 L HA -0.174 4.166 4.340 0.000 0.000 0.211 153 L C 1.758 178.602 176.870 -0.043 0.000 1.071 153 L CA 1.792 56.578 54.840 -0.089 0.000 0.749 153 L CB -1.026 40.956 42.059 -0.127 0.000 0.890 153 L HN 0.025 nan 8.230 nan 0.000 0.431 154 N N -0.616 118.050 118.700 -0.056 0.000 2.094 154 N HA -0.287 4.453 4.740 0.000 0.000 0.191 154 N C 2.118 177.610 175.510 -0.031 0.000 1.023 154 N CA 1.868 54.899 53.050 -0.032 0.000 0.857 154 N CB -0.654 37.800 38.487 -0.055 0.000 1.013 154 N HN 0.636 nan 8.380 nan 0.000 0.426 155 c N 0.196 118.763 118.600 -0.054 0.000 2.413 155 c HA -0.044 4.527 4.570 0.000 0.000 0.276 155 c C 2.905 176.970 174.090 -0.041 0.000 1.236 155 c CA 0.945 57.239 56.329 -0.058 0.000 1.735 155 c CB -1.162 41.297 42.510 -0.086 0.000 2.031 155 c HN 0.345 nan 8.230 nan 0.000 0.474 156 V N 1.336 121.230 119.914 -0.033 0.000 2.358 156 V HA -0.085 4.035 4.120 0.000 0.000 0.246 156 V C 2.828 178.928 176.094 0.010 0.000 1.047 156 V CA 2.054 64.345 62.300 -0.016 0.000 1.035 156 V CB -1.210 30.605 31.823 -0.013 0.000 0.658 156 V HN 0.673 nan 8.190 nan 0.000 0.452 157 A N -0.781 122.058 122.820 0.033 0.000 2.178 157 A HA -0.129 4.191 4.320 0.000 0.000 0.218 157 A C 2.277 179.877 177.584 0.028 0.000 1.157 157 A CA 1.860 53.935 52.037 0.063 0.000 0.689 157 A CB -0.327 18.742 19.000 0.114 0.000 0.787 157 A HN 0.517 nan 8.150 nan 0.000 0.465 158 S N -1.821 113.882 115.700 0.007 0.000 2.511 158 S HA 0.402 4.873 4.470 0.000 0.000 0.214 158 S C 1.486 176.081 174.600 -0.010 0.000 0.997 158 S CA 0.547 58.744 58.200 -0.005 0.000 0.908 158 S CB 0.039 63.230 63.200 -0.014 0.000 0.803 158 S HN 1.327 nan 8.310 nan 0.000 0.504 159 G N 2.809 111.603 108.800 -0.011 0.000 2.622 159 G HA2 -0.375 3.585 3.960 0.000 0.000 0.307 159 G HA3 -0.375 3.585 3.960 0.000 0.000 0.307 159 G C 0.226 175.114 174.900 -0.020 0.000 1.226 159 G CA 0.690 45.782 45.100 -0.013 0.000 0.997 159 G HN 0.371 nan 8.290 nan 0.000 0.551 160 D N 0.979 121.369 120.400 -0.017 0.000 2.350 160 D HA 0.021 4.661 4.640 0.000 0.000 0.216 160 D C 2.112 178.398 176.300 -0.022 0.000 0.968 160 D CA 1.275 55.264 54.000 -0.020 0.000 0.894 160 D CB -0.148 40.643 40.800 -0.015 0.000 0.909 160 D HN 0.659 nan 8.370 nan 0.000 0.520 161 L N -1.486 119.724 121.223 -0.021 0.000 2.984 161 L HA 0.399 4.739 4.340 0.000 0.000 0.246 161 L C -0.299 176.554 176.870 -0.029 0.000 1.268 161 L CA -0.515 54.312 54.840 -0.023 0.000 1.054 161 L CB 0.402 42.451 42.059 -0.018 0.000 1.393 161 L HN -0.156 nan 8.230 nan 0.000 0.532 162 c N 2.224 120.802 118.600 -0.036 0.000 2.301 162 c HA 0.736 5.306 4.570 0.000 0.000 0.313 162 c C 0.428 174.483 174.090 -0.058 0.000 1.121 162 c CA -0.356 55.945 56.329 -0.048 0.000 1.507 162 c CB -0.008 42.470 42.510 -0.052 0.000 1.975 162 c HN 0.517 nan 8.230 nan 0.000 0.425 163 V N 0.000 119.880 119.914 -0.057 0.000 2.409 163 V HA 0.000 4.120 4.120 0.000 0.000 0.244 163 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 163 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556