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 1ake_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 R N 4.582 124.930 120.500 -0.254 0.000 2.437 2 R HA 0.819 5.160 4.340 0.001 0.000 0.310 2 R C -1.399 174.806 176.300 -0.157 0.000 0.955 2 R CA -0.518 55.328 56.100 -0.423 0.000 0.851 2 R CB 1.901 31.876 30.300 -0.542 0.000 1.161 2 R HN 0.613 nan 8.270 nan 0.000 0.446 3 I N 4.234 124.742 120.570 -0.104 0.000 2.533 3 I HA 0.406 4.576 4.170 0.001 0.000 0.290 3 I C -0.386 175.738 176.117 0.011 0.000 1.056 3 I CA -0.724 60.563 61.300 -0.022 0.000 1.057 3 I CB 2.276 40.237 38.000 -0.064 0.000 1.240 3 I HN 0.414 nan 8.210 nan 0.000 0.423 4 I N 6.340 126.894 120.570 -0.025 0.000 2.359 4 I HA 0.376 4.547 4.170 0.001 0.000 0.294 4 I C -0.538 175.547 176.117 -0.053 0.000 0.987 4 I CA -0.650 60.623 61.300 -0.045 0.000 1.225 4 I CB 1.358 39.254 38.000 -0.173 0.000 1.366 4 I HN 0.274 nan 8.210 nan 0.000 0.466 5 L N 6.858 128.056 121.223 -0.043 0.000 2.282 5 L HA 0.493 4.834 4.340 0.001 0.000 0.288 5 L C -0.707 176.121 176.870 -0.069 0.000 1.033 5 L CA -0.618 54.179 54.840 -0.073 0.000 0.807 5 L CB 1.362 43.303 42.059 -0.197 0.000 1.209 5 L HN 0.381 nan 8.230 nan 0.000 0.423 6 L N 2.462 123.681 121.223 -0.007 0.000 2.362 6 L HA 0.971 5.312 4.340 0.001 0.000 0.271 6 L C -0.002 176.922 176.870 0.089 0.000 1.002 6 L CA 0.042 54.919 54.840 0.061 0.000 0.818 6 L CB 2.095 44.223 42.059 0.116 0.000 1.298 6 L HN 0.684 nan 8.230 nan 0.000 0.420 7 G N 1.975 110.835 108.800 0.100 0.000 2.376 7 G HA2 0.543 4.504 3.960 0.001 0.000 0.302 7 G HA3 0.543 4.504 3.960 0.001 0.000 0.302 7 G C -1.388 173.346 174.900 -0.277 0.000 1.586 7 G CA -0.282 44.831 45.100 0.021 0.000 0.907 7 G HN 0.833 nan 8.290 nan 0.000 0.655 8 A N 1.578 123.991 122.820 -0.678 0.000 2.475 8 A HA 0.643 4.963 4.320 0.001 0.000 0.239 8 A C -1.648 175.597 177.584 -0.565 0.000 1.087 8 A CA -0.384 50.889 52.037 -1.272 0.000 0.779 8 A CB -0.492 18.001 19.000 -0.845 0.000 1.036 8 A HN 0.598 nan 8.150 nan 0.000 0.506 9 P HA 0.117 nan 4.420 nan 0.000 0.261 9 P C 0.773 177.995 177.300 -0.130 0.000 1.173 9 P CA 1.817 64.806 63.100 -0.185 0.000 0.760 9 P CB 0.099 31.735 31.700 -0.107 0.000 0.783 10 G N 2.777 111.530 108.800 -0.079 0.000 2.176 10 G HA2 -0.242 3.718 3.960 0.001 0.000 0.252 10 G HA3 -0.242 3.718 3.960 0.001 0.000 0.252 10 G C 0.895 175.777 174.900 -0.031 0.000 1.024 10 G CA 0.205 45.288 45.100 -0.029 0.000 0.755 10 G HN 0.754 nan 8.290 nan 0.000 0.507 11 A N -0.587 122.196 122.820 -0.062 0.000 2.208 11 A HA 0.576 4.897 4.320 0.001 0.000 0.209 11 A C 2.350 179.984 177.584 0.085 0.000 1.161 11 A CA 1.722 53.760 52.037 0.001 0.000 0.782 11 A CB -0.218 18.790 19.000 0.013 0.000 0.816 11 A HN 2.465 nan 8.150 nan 0.000 0.477 12 G N -0.723 108.081 108.800 0.006 0.000 2.135 12 G HA2 -0.205 3.756 3.960 0.001 0.000 0.183 12 G HA3 -0.205 3.756 3.960 0.001 0.000 0.183 12 G C 0.770 175.597 174.900 -0.121 0.000 1.004 12 G CA 0.508 45.635 45.100 0.046 0.000 0.677 12 G HN 0.446 nan 8.290 nan 0.000 0.512 13 K N -0.016 120.152 120.400 -0.387 0.000 2.001 13 K HA 0.069 4.390 4.320 0.001 0.000 0.208 13 K C 2.794 179.214 176.600 -0.300 0.000 1.048 13 K CA 1.315 57.196 56.287 -0.677 0.000 0.932 13 K CB -0.369 31.799 32.500 -0.552 0.000 0.715 13 K HN 0.346 nan 8.250 nan 0.000 0.437 14 G N 0.525 109.227 108.800 -0.163 0.000 2.422 14 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 14 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 14 G C 1.477 176.351 174.900 -0.043 0.000 1.146 14 G CA 1.381 46.430 45.100 -0.085 0.000 0.769 14 G HN 0.227 nan 8.290 nan 0.000 0.547 15 T N 0.888 115.429 114.554 -0.021 0.000 2.708 15 T HA -0.107 4.244 4.350 0.001 0.000 0.266 15 T C 2.471 177.222 174.700 0.084 0.000 1.037 15 T CA 1.397 63.508 62.100 0.019 0.000 1.146 15 T CB -0.144 68.749 68.868 0.042 0.000 0.865 15 T HN 0.182 nan 8.240 nan 0.000 0.435 16 Q N 0.576 120.458 119.800 0.137 0.000 2.230 16 Q HA 0.174 4.515 4.340 0.001 0.000 0.202 16 Q C 2.634 178.763 176.000 0.216 0.000 0.963 16 Q CA 1.023 56.989 55.803 0.270 0.000 0.866 16 Q CB -0.590 28.429 28.738 0.469 0.000 0.931 16 Q HN 0.570 nan 8.270 nan 0.000 0.452 17 A N 1.213 124.076 122.820 0.072 0.000 1.902 17 A HA -0.243 4.078 4.320 0.001 0.000 0.217 17 A C 2.113 179.715 177.584 0.030 0.000 1.181 17 A CA 1.495 53.546 52.037 0.024 0.000 0.623 17 A CB -0.468 18.518 19.000 -0.024 0.000 0.818 17 A HN 0.379 nan 8.150 nan 0.000 0.443 18 Q N -1.645 118.181 119.800 0.042 0.000 2.135 18 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 18 Q C 1.894 177.939 176.000 0.074 0.000 0.981 18 Q CA 1.753 57.580 55.803 0.039 0.000 0.856 18 Q CB -0.377 28.375 28.738 0.024 0.000 0.902 18 Q HN 0.830 nan 8.270 nan 0.000 0.425 19 F N 0.867 120.838 119.950 0.035 0.000 2.113 19 F HA -0.126 4.402 4.527 0.001 0.000 0.297 19 F C 1.740 177.598 175.800 0.098 0.000 1.103 19 F CA 1.149 59.178 58.000 0.049 0.000 1.248 19 F CB -0.249 38.784 39.000 0.054 0.000 0.999 19 F HN -0.069 nan 8.300 nan 0.000 0.475 20 I N 0.453 120.742 120.570 -0.468 0.000 2.226 20 I HA -0.317 3.854 4.170 0.001 0.000 0.245 20 I C 2.744 178.777 176.117 -0.139 0.000 1.100 20 I CA 1.799 62.849 61.300 -0.415 0.000 1.374 20 I CB -0.499 37.385 38.000 -0.193 0.000 1.057 20 I HN 0.360 nan 8.210 nan 0.000 0.413 21 M N 1.241 120.785 119.600 -0.093 0.000 2.086 21 M HA -0.270 4.211 4.480 0.001 0.000 0.261 21 M C 2.319 178.584 176.300 -0.057 0.000 1.067 21 M CA 2.309 57.586 55.300 -0.040 0.000 1.116 21 M CB -0.268 32.323 32.600 -0.016 0.000 1.348 21 M HN 0.302 nan 8.290 nan 0.000 0.407 22 E N -0.510 119.642 120.200 -0.079 0.000 2.152 22 E HA -0.193 4.158 4.350 0.001 0.000 0.192 22 E C 1.978 178.496 176.600 -0.135 0.000 0.983 22 E CA 0.863 57.223 56.400 -0.068 0.000 0.818 22 E CB -0.419 29.270 29.700 -0.018 0.000 0.758 22 E HN 0.454 nan 8.360 nan 0.000 0.467 23 K N -0.250 119.981 120.400 -0.281 0.000 2.243 23 K HA -0.022 4.298 4.320 0.001 0.000 0.201 23 K C 0.491 176.706 176.600 -0.641 0.000 1.051 23 K CA 0.722 56.712 56.287 -0.494 0.000 0.970 23 K CB 0.235 32.259 32.500 -0.793 0.000 0.755 23 K HN 0.276 nan 8.250 nan 0.000 0.465 24 Y N -0.793 119.388 120.300 -0.199 0.000 2.557 24 Y HA 0.227 4.778 4.550 0.001 0.000 0.247 24 Y C 1.039 176.880 175.900 -0.097 0.000 1.164 24 Y CA 0.120 58.134 58.100 -0.144 0.000 1.218 24 Y CB 0.964 39.316 38.460 -0.180 0.000 1.210 24 Y HN 0.161 nan 8.280 nan 0.000 0.529 25 G N 2.091 110.898 108.800 0.012 0.000 2.258 25 G HA2 -0.323 3.638 3.960 0.001 0.000 0.274 25 G HA3 -0.323 3.638 3.960 0.001 0.000 0.274 25 G C 0.228 175.143 174.900 0.025 0.000 1.021 25 G CA 0.768 45.873 45.100 0.008 0.000 0.798 25 G HN 0.538 nan 8.290 nan 0.000 0.507 26 I N -2.055 118.534 120.570 0.032 0.000 2.437 26 I HA 0.674 4.845 4.170 0.001 0.000 0.298 26 I C -1.939 174.201 176.117 0.038 0.000 0.984 26 I CA -3.205 58.113 61.300 0.030 0.000 1.214 26 I CB 1.994 39.996 38.000 0.003 0.000 1.365 26 I HN -0.109 nan 8.210 nan 0.000 0.469 27 P HA 0.048 nan 4.420 nan 0.000 0.275 27 P C -1.238 176.106 177.300 0.073 0.000 1.227 27 P CA -0.160 62.975 63.100 0.058 0.000 0.781 27 P CB 1.096 32.834 31.700 0.062 0.000 0.906 28 Q N 3.009 122.833 119.800 0.040 0.000 2.294 28 Q HA 0.325 4.666 4.340 0.001 0.000 0.257 28 Q C -0.796 175.215 176.000 0.019 0.000 0.955 28 Q CA -0.416 55.406 55.803 0.031 0.000 0.936 28 Q CB 0.155 28.899 28.738 0.010 0.000 1.188 28 Q HN 0.443 nan 8.270 nan 0.000 0.420 29 I N 3.731 124.312 120.570 0.019 0.000 2.347 29 I HA 0.152 4.322 4.170 0.001 0.000 0.283 29 I C -0.297 175.806 176.117 -0.022 0.000 1.058 29 I CA -0.367 60.914 61.300 -0.033 0.000 1.202 29 I CB 1.378 39.323 38.000 -0.092 0.000 1.386 29 I HN 0.480 nan 8.210 nan 0.000 0.475 30 S N 3.585 119.270 115.700 -0.025 0.000 2.474 30 S HA 0.243 4.714 4.470 0.001 0.000 0.321 30 S C 1.190 175.779 174.600 -0.019 0.000 1.080 30 S CA -0.519 57.674 58.200 -0.012 0.000 1.106 30 S CB 1.048 64.239 63.200 -0.015 0.000 0.984 30 S HN 0.724 nan 8.310 nan 0.000 0.464 31 T N 2.820 117.375 114.554 0.001 0.000 2.821 31 T HA 0.035 4.386 4.350 0.001 0.000 0.267 31 T C 2.055 176.756 174.700 0.002 0.000 1.046 31 T CA 1.127 63.225 62.100 -0.003 0.000 1.139 31 T CB -0.959 67.942 68.868 0.054 0.000 0.871 31 T HN 0.713 nan 8.240 nan 0.000 0.454 32 G N 1.617 110.422 108.800 0.009 0.000 2.440 32 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 32 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 32 G C 1.356 176.251 174.900 -0.009 0.000 1.154 32 G CA 0.988 46.089 45.100 0.002 0.000 0.767 32 G HN 0.420 nan 8.290 nan 0.000 0.552 33 D N 0.331 120.722 120.400 -0.016 0.000 2.097 33 D HA -0.032 4.609 4.640 0.001 0.000 0.197 33 D C 2.713 178.997 176.300 -0.027 0.000 0.984 33 D CA 0.710 54.697 54.000 -0.022 0.000 0.826 33 D CB -0.296 40.490 40.800 -0.024 0.000 0.973 33 D HN 0.281 nan 8.370 nan 0.000 0.460 34 M N -0.035 119.545 119.600 -0.032 0.000 2.149 34 M HA -0.131 4.350 4.480 0.001 0.000 0.261 34 M C 2.228 178.509 176.300 -0.032 0.000 1.064 34 M CA 1.094 56.371 55.300 -0.039 0.000 1.102 34 M CB -0.192 32.374 32.600 -0.056 0.000 1.369 34 M HN 0.009 nan 8.290 nan 0.000 0.408 35 L N -0.815 120.394 121.223 -0.024 0.000 2.072 35 L HA -0.136 4.205 4.340 0.001 0.000 0.205 35 L C 2.593 179.454 176.870 -0.015 0.000 1.079 35 L CA 1.086 55.916 54.840 -0.017 0.000 0.752 35 L CB -0.485 41.570 42.059 -0.006 0.000 0.906 35 L HN 0.218 nan 8.230 nan 0.000 0.436 36 R N -0.076 120.415 120.500 -0.015 0.000 2.096 36 R HA -0.139 4.202 4.340 0.001 0.000 0.235 36 R C 2.421 178.709 176.300 -0.021 0.000 1.127 36 R CA 1.282 57.372 56.100 -0.016 0.000 0.968 36 R CB -0.461 29.829 30.300 -0.016 0.000 0.861 36 R HN 0.359 nan 8.270 nan 0.000 0.440 37 A N 1.269 124.074 122.820 -0.026 0.000 1.858 37 A HA -0.134 4.187 4.320 0.001 0.000 0.216 37 A C 2.392 179.961 177.584 -0.024 0.000 1.190 37 A CA 1.719 53.739 52.037 -0.028 0.000 0.617 37 A CB -0.811 18.170 19.000 -0.032 0.000 0.827 37 A HN 0.392 nan 8.150 nan 0.000 0.443 38 A N -0.721 122.085 122.820 -0.024 0.000 1.908 38 A HA -0.050 4.270 4.320 0.001 0.000 0.218 38 A C 2.255 179.828 177.584 -0.017 0.000 1.181 38 A CA 1.925 53.949 52.037 -0.021 0.000 0.627 38 A CB -0.984 18.003 19.000 -0.022 0.000 0.818 38 A HN 0.413 nan 8.150 nan 0.000 0.445 39 V N -0.106 119.799 119.914 -0.015 0.000 2.343 39 V HA -0.243 3.878 4.120 0.001 0.000 0.247 39 V C 2.548 178.635 176.094 -0.012 0.000 1.051 39 V CA 2.401 64.694 62.300 -0.011 0.000 1.036 39 V CB -0.518 31.300 31.823 -0.009 0.000 0.654 39 V HN 0.682 nan 8.190 nan 0.000 0.451 40 K N -0.271 120.120 120.400 -0.015 0.000 2.103 40 K HA -0.101 4.220 4.320 0.001 0.000 0.204 40 K C 2.101 178.692 176.600 -0.015 0.000 1.052 40 K CA 1.483 57.760 56.287 -0.016 0.000 0.945 40 K CB -0.067 32.421 32.500 -0.020 0.000 0.722 40 K HN 0.431 nan 8.250 nan 0.000 0.443 41 S N -0.397 115.293 115.700 -0.016 0.000 2.527 41 S HA 0.073 4.544 4.470 0.001 0.000 0.222 41 S C 0.922 175.514 174.600 -0.013 0.000 0.985 41 S CA 0.644 58.835 58.200 -0.015 0.000 0.921 41 S CB 0.441 63.631 63.200 -0.017 0.000 0.772 41 S HN 0.626 nan 8.310 nan 0.000 0.529 42 G N 2.163 110.956 108.800 -0.012 0.000 2.249 42 G HA2 -0.271 3.690 3.960 0.001 0.000 0.273 42 G HA3 -0.271 3.690 3.960 0.001 0.000 0.273 42 G C 0.037 174.930 174.900 -0.012 0.000 1.036 42 G CA 0.285 45.378 45.100 -0.010 0.000 0.824 42 G HN 0.484 nan 8.290 nan 0.000 0.504 43 S N -0.296 115.396 115.700 -0.014 0.000 2.549 43 S HA 0.295 4.766 4.470 0.001 0.000 0.286 43 S C 1.355 175.947 174.600 -0.015 0.000 1.314 43 S CA 0.401 58.592 58.200 -0.016 0.000 1.062 43 S CB 1.604 64.792 63.200 -0.020 0.000 0.865 43 S HN 0.549 nan 8.310 nan 0.000 0.498 44 E N 2.038 122.230 120.200 -0.014 0.000 2.110 44 E HA -0.136 4.215 4.350 0.001 0.000 0.193 44 E C 0.471 177.062 176.600 -0.015 0.000 0.988 44 E CA 0.879 57.271 56.400 -0.013 0.000 0.804 44 E CB -0.050 29.643 29.700 -0.012 0.000 0.745 44 E HN 0.508 nan 8.360 nan 0.000 0.458 45 L N 0.132 121.343 121.223 -0.019 0.000 2.356 45 L HA 0.426 4.767 4.340 0.001 0.000 0.282 45 L C 0.788 177.644 176.870 -0.023 0.000 1.132 45 L CA 1.034 55.861 54.840 -0.022 0.000 0.923 45 L CB 0.496 42.537 42.059 -0.029 0.000 1.278 45 L HN 0.296 nan 8.230 nan 0.000 0.436 46 G N 3.162 111.951 108.800 -0.018 0.000 2.480 46 G HA2 -0.255 3.706 3.960 0.001 0.000 0.193 46 G HA3 -0.255 3.706 3.960 0.001 0.000 0.193 46 G C 1.042 175.934 174.900 -0.012 0.000 1.004 46 G CA 0.155 45.245 45.100 -0.017 0.000 0.696 46 G HN 0.659 nan 8.290 nan 0.000 0.478 47 K N 0.537 120.930 120.400 -0.012 0.000 2.281 47 K HA -0.040 4.281 4.320 0.001 0.000 0.203 47 K C 1.894 178.491 176.600 -0.006 0.000 1.046 47 K CA 1.817 58.098 56.287 -0.009 0.000 0.938 47 K CB -0.159 32.336 32.500 -0.009 0.000 0.737 47 K HN 0.378 nan 8.250 nan 0.000 0.458 48 Q N 0.794 120.591 119.800 -0.005 0.000 2.364 48 Q HA 0.035 4.376 4.340 0.001 0.000 0.207 48 Q C 1.948 177.948 176.000 0.000 0.000 0.970 48 Q CA 1.359 57.161 55.803 -0.002 0.000 0.888 48 Q CB -0.135 28.602 28.738 -0.001 0.000 0.951 48 Q HN 0.549 nan 8.270 nan 0.000 0.469 49 A N 0.499 123.319 122.820 -0.000 0.000 2.167 49 A HA -0.119 4.201 4.320 0.001 0.000 0.214 49 A C 1.854 179.440 177.584 0.003 0.000 1.151 49 A CA 0.746 52.785 52.037 0.003 0.000 0.735 49 A CB -0.314 18.688 19.000 0.003 0.000 0.802 49 A HN 0.256 nan 8.150 nan 0.000 0.467 50 K N 0.144 120.544 120.400 0.001 0.000 2.032 50 K HA -0.268 4.053 4.320 0.001 0.000 0.218 50 K C 1.104 177.706 176.600 0.003 0.000 1.054 50 K CA 2.186 58.474 56.287 0.001 0.000 0.941 50 K CB -0.206 32.294 32.500 -0.000 0.000 0.720 50 K HN 0.370 nan 8.250 nan 0.000 0.449 51 D N 0.138 120.540 120.400 0.004 0.000 2.183 51 D HA -0.050 4.591 4.640 0.001 0.000 0.203 51 D C 1.901 178.205 176.300 0.008 0.000 0.969 51 D CA 0.791 54.795 54.000 0.006 0.000 0.842 51 D CB -0.024 40.779 40.800 0.005 0.000 0.957 51 D HN 0.315 nan 8.370 nan 0.000 0.484 52 I N 0.296 120.872 120.570 0.009 0.000 2.142 52 I HA -0.249 3.922 4.170 0.001 0.000 0.240 52 I C 2.414 178.539 176.117 0.014 0.000 1.078 52 I CA 0.943 62.250 61.300 0.012 0.000 1.343 52 I CB -0.311 37.697 38.000 0.012 0.000 1.046 52 I HN -0.045 nan 8.210 nan 0.000 0.405 53 M N 0.037 119.644 119.600 0.012 0.000 2.159 53 M HA -0.224 4.256 4.480 0.001 0.000 0.263 53 M C 1.860 178.167 176.300 0.013 0.000 1.063 53 M CA 1.588 56.896 55.300 0.013 0.000 1.110 53 M CB -0.586 32.020 32.600 0.010 0.000 1.374 53 M HN 0.248 nan 8.290 nan 0.000 0.411 54 D N 0.506 120.912 120.400 0.011 0.000 2.144 54 D HA -0.099 4.541 4.640 0.001 0.000 0.199 54 D C 1.789 178.097 176.300 0.013 0.000 0.984 54 D CA 1.531 55.537 54.000 0.010 0.000 0.834 54 D CB 0.184 40.989 40.800 0.008 0.000 0.955 54 D HN 0.351 nan 8.370 nan 0.000 0.465 55 A N -0.256 122.572 122.820 0.014 0.000 2.167 55 A HA 0.279 4.600 4.320 0.001 0.000 0.214 55 A C 1.710 179.306 177.584 0.020 0.000 1.151 55 A CA 1.390 53.436 52.037 0.016 0.000 0.735 55 A CB 0.003 19.011 19.000 0.015 0.000 0.802 55 A HN 0.306 nan 8.150 nan 0.000 0.467 56 G N -1.050 107.762 108.800 0.021 0.000 2.131 56 G HA2 -0.212 3.749 3.960 0.001 0.000 0.223 56 G HA3 -0.212 3.749 3.960 0.001 0.000 0.223 56 G C 0.130 175.048 174.900 0.030 0.000 0.990 56 G CA 0.441 45.556 45.100 0.026 0.000 0.671 56 G HN 0.546 nan 8.290 nan 0.000 0.521 57 K N -0.416 120.000 120.400 0.026 0.000 2.139 57 K HA 0.687 5.008 4.320 0.001 0.000 0.243 57 K C 0.713 177.329 176.600 0.027 0.000 0.983 57 K CA -0.870 55.432 56.287 0.026 0.000 0.890 57 K CB 1.174 33.687 32.500 0.021 0.000 1.090 57 K HN 0.121 nan 8.250 nan 0.000 0.445 58 L N 2.129 123.367 121.223 0.026 0.000 2.380 58 L HA 0.152 4.493 4.340 0.001 0.000 0.273 58 L C 0.128 177.012 176.870 0.024 0.000 1.138 58 L CA -0.639 54.217 54.840 0.027 0.000 0.832 58 L CB 0.939 43.011 42.059 0.022 0.000 1.124 58 L HN 0.293 nan 8.230 nan 0.000 0.454 59 V N 1.484 121.415 119.914 0.028 0.000 2.924 59 V HA 0.044 4.165 4.120 0.001 0.000 0.305 59 V C 0.820 176.931 176.094 0.028 0.000 1.073 59 V CA -0.552 61.763 62.300 0.026 0.000 1.098 59 V CB 1.449 33.289 31.823 0.028 0.000 1.000 59 V HN 0.933 nan 8.190 nan 0.000 0.484 60 T N 0.239 114.807 114.554 0.023 0.000 2.940 60 T HA 0.015 4.366 4.350 0.001 0.000 0.309 60 T C 0.764 175.486 174.700 0.036 0.000 1.056 60 T CA -0.389 61.725 62.100 0.023 0.000 1.137 60 T CB 0.436 69.313 68.868 0.016 0.000 0.976 60 T HN 0.667 nan 8.240 nan 0.000 0.547 61 D N 1.078 121.499 120.400 0.036 0.000 2.123 61 D HA -0.152 4.489 4.640 0.001 0.000 0.196 61 D C 1.825 178.164 176.300 0.066 0.000 0.992 61 D CA 1.580 55.615 54.000 0.058 0.000 0.833 61 D CB -0.257 40.565 40.800 0.036 0.000 0.954 61 D HN 0.937 nan 8.370 nan 0.000 0.455 62 E N 0.221 120.445 120.200 0.040 0.000 2.118 62 E HA -0.204 4.147 4.350 0.001 0.000 0.195 62 E C 2.117 178.731 176.600 0.024 0.000 0.992 62 E CA 0.648 57.066 56.400 0.031 0.000 0.804 62 E CB -0.078 29.633 29.700 0.019 0.000 0.741 62 E HN 0.092 nan 8.360 nan 0.000 0.458 63 L N 0.381 121.617 121.223 0.021 0.000 2.027 63 L HA -0.110 4.231 4.340 0.001 0.000 0.206 63 L C 2.392 179.262 176.870 0.001 0.000 1.074 63 L CA 1.226 56.071 54.840 0.008 0.000 0.745 63 L CB -0.518 41.546 42.059 0.008 0.000 0.898 63 L HN 0.040 nan 8.230 nan 0.000 0.433 64 V N -0.376 119.556 119.914 0.030 0.000 2.427 64 V HA -0.271 3.850 4.120 0.001 0.000 0.248 64 V C 2.448 178.520 176.094 -0.037 0.000 1.051 64 V CA 1.904 64.221 62.300 0.027 0.000 1.048 64 V CB -0.338 31.560 31.823 0.126 0.000 0.666 64 V HN 0.393 nan 8.190 nan 0.000 0.456 65 I N 0.278 120.880 120.570 0.052 0.000 2.286 65 I HA -0.234 3.937 4.170 0.001 0.000 0.248 65 I C 2.611 178.670 176.117 -0.096 0.000 1.115 65 I CA 1.376 62.678 61.300 0.003 0.000 1.392 65 I CB -0.537 37.531 38.000 0.114 0.000 1.065 65 I HN 0.288 nan 8.210 nan 0.000 0.418 66 A N 0.936 123.721 122.820 -0.059 0.000 1.877 66 A HA -0.177 4.144 4.320 0.001 0.000 0.216 66 A C 2.323 179.844 177.584 -0.105 0.000 1.186 66 A CA 1.397 53.395 52.037 -0.066 0.000 0.620 66 A CB -0.888 18.088 19.000 -0.040 0.000 0.822 66 A HN 0.358 nan 8.150 nan 0.000 0.443 67 L N -0.407 120.744 121.223 -0.119 0.000 2.012 67 L HA -0.206 4.134 4.340 0.001 0.000 0.210 67 L C 2.577 179.319 176.870 -0.214 0.000 1.073 67 L CA 1.526 56.280 54.840 -0.142 0.000 0.748 67 L CB -0.563 41.416 42.059 -0.133 0.000 0.891 67 L HN 0.292 nan 8.230 nan 0.000 0.431 68 V N -0.399 119.313 119.914 -0.336 0.000 2.358 68 V HA -0.256 3.865 4.120 0.001 0.000 0.246 68 V C 2.409 178.298 176.094 -0.341 0.000 1.047 68 V CA 1.589 63.611 62.300 -0.462 0.000 1.035 68 V CB -0.493 30.779 31.823 -0.918 0.000 0.658 68 V HN 0.411 nan 8.190 nan 0.000 0.452 69 K N -0.333 119.917 120.400 -0.250 0.000 2.097 69 K HA -0.165 4.156 4.320 0.001 0.000 0.206 69 K C 2.238 178.754 176.600 -0.140 0.000 1.049 69 K CA 1.264 57.452 56.287 -0.166 0.000 0.933 69 K CB -0.169 32.270 32.500 -0.102 0.000 0.717 69 K HN 0.416 nan 8.250 nan 0.000 0.442 70 E N 0.640 120.762 120.200 -0.130 0.000 2.051 70 E HA -0.207 4.143 4.350 0.001 0.000 0.192 70 E C 2.070 178.602 176.600 -0.115 0.000 0.991 70 E CA 1.184 57.523 56.400 -0.103 0.000 0.799 70 E CB -0.082 29.565 29.700 -0.089 0.000 0.748 70 E HN 0.106 nan 8.360 nan 0.000 0.449 71 R N 0.996 121.405 120.500 -0.153 0.000 2.090 71 R HA 0.042 4.383 4.340 0.001 0.000 0.228 71 R C 2.304 178.501 176.300 -0.172 0.000 1.110 71 R CA 0.749 56.759 56.100 -0.151 0.000 0.973 71 R CB -0.621 29.574 30.300 -0.175 0.000 0.869 71 R HN 0.141 nan 8.270 nan 0.000 0.440 72 I N 0.400 120.824 120.570 -0.243 0.000 2.454 72 I HA -0.202 3.969 4.170 0.001 0.000 0.254 72 I C 1.786 177.827 176.117 -0.127 0.000 1.156 72 I CA 1.167 62.299 61.300 -0.280 0.000 1.433 72 I CB -0.243 37.517 38.000 -0.401 0.000 1.082 72 I HN 0.293 nan 8.210 nan 0.000 0.432 73 A N -0.470 122.292 122.820 -0.096 0.000 2.119 73 A HA -0.093 4.228 4.320 0.001 0.000 0.217 73 A C 1.169 178.733 177.584 -0.032 0.000 1.153 73 A CA 0.480 52.488 52.037 -0.050 0.000 0.692 73 A CB -0.266 18.705 19.000 -0.048 0.000 0.799 73 A HN 0.296 nan 8.150 nan 0.000 0.458 74 Q N 0.008 119.784 119.800 -0.040 0.000 2.361 74 Q HA 0.096 4.437 4.340 0.001 0.000 0.276 74 Q C 0.912 176.910 176.000 -0.004 0.000 1.022 74 Q CA 0.141 55.930 55.803 -0.023 0.000 0.898 74 Q CB 0.496 29.217 28.738 -0.029 0.000 1.246 74 Q HN 0.555 nan 8.270 nan 0.000 0.410 75 E N 1.624 121.825 120.200 0.003 0.000 2.333 75 E HA -0.255 4.096 4.350 0.001 0.000 0.200 75 E C 0.315 176.930 176.600 0.025 0.000 1.010 75 E CA 1.381 57.790 56.400 0.014 0.000 0.841 75 E CB 0.296 30.002 29.700 0.010 0.000 0.757 75 E HN 0.751 nan 8.360 nan 0.000 0.508 76 D N -1.213 119.201 120.400 0.024 0.000 2.224 76 D HA -0.122 4.518 4.640 0.001 0.000 0.205 76 D C 1.553 177.896 176.300 0.072 0.000 0.965 76 D CA 0.526 54.549 54.000 0.038 0.000 0.852 76 D CB -0.428 40.390 40.800 0.030 0.000 0.947 76 D HN 0.076 nan 8.370 nan 0.000 0.494 77 C N 0.832 120.183 119.300 0.085 0.000 2.576 77 C HA 0.222 4.683 4.460 0.001 0.000 0.267 77 C C 1.980 177.098 174.990 0.214 0.000 1.364 77 C CA -0.203 58.927 59.018 0.187 0.000 1.723 77 C CB -1.109 26.693 27.740 0.103 0.000 1.778 77 C HN 0.366 nan 8.230 nan 0.000 0.572 78 R N 1.216 121.784 120.500 0.115 0.000 2.189 78 R HA 0.002 4.343 4.340 0.001 0.000 0.223 78 R C 0.678 177.021 176.300 0.070 0.000 1.092 78 R CA 1.172 57.326 56.100 0.091 0.000 0.989 78 R CB -0.822 29.510 30.300 0.054 0.000 0.876 78 R HN 0.273 nan 8.270 nan 0.000 0.457 79 N N 0.356 119.093 118.700 0.062 0.000 2.389 79 N HA 0.305 5.046 4.740 0.001 0.000 0.260 79 N C -0.621 174.883 175.510 -0.011 0.000 1.191 79 N CA 0.714 53.778 53.050 0.023 0.000 0.885 79 N CB 1.313 39.813 38.487 0.020 0.000 1.162 79 N HN 0.486 nan 8.380 nan 0.000 0.512 80 G N 0.548 109.329 108.800 -0.031 0.000 2.497 80 G HA2 0.190 4.151 3.960 0.001 0.000 0.686 80 G HA3 0.190 4.151 3.960 0.001 0.000 0.686 80 G C -1.233 173.638 174.900 -0.048 0.000 1.288 80 G CA -0.787 44.177 45.100 -0.227 0.000 0.899 80 G HN 0.205 nan 8.290 nan 0.000 0.608 81 F N -2.115 117.834 119.950 -0.001 0.000 2.799 81 F HA 0.756 5.284 4.527 0.001 0.000 0.316 81 F C -1.367 174.426 175.800 -0.012 0.000 1.155 81 F CA -1.523 56.472 58.000 -0.008 0.000 0.916 81 F CB 1.176 40.172 39.000 -0.007 0.000 1.294 81 F HN 1.105 nan 8.300 nan 0.000 0.447 82 L N 2.896 124.265 121.223 0.244 0.000 2.325 82 L HA 0.702 5.043 4.340 0.001 0.000 0.281 82 L C -1.637 175.345 176.870 0.187 0.000 1.004 82 L CA -0.629 54.294 54.840 0.138 0.000 0.823 82 L CB 1.477 43.560 42.059 0.041 0.000 1.236 82 L HN 0.729 nan 8.230 nan 0.000 0.415 83 L N 4.801 126.142 121.223 0.198 0.000 2.261 83 L HA 0.398 4.739 4.340 0.001 0.000 0.289 83 L C -0.684 176.238 176.870 0.087 0.000 1.059 83 L CA -0.317 54.624 54.840 0.168 0.000 0.816 83 L CB 1.001 43.213 42.059 0.254 0.000 1.191 83 L HN 0.634 nan 8.230 nan 0.000 0.431 84 D N 2.945 123.378 120.400 0.055 0.000 2.453 84 D HA 0.495 5.135 4.640 0.001 0.000 0.238 84 D C 0.763 177.081 176.300 0.029 0.000 1.088 84 D CA 0.266 54.267 54.000 0.002 0.000 0.854 84 D CB 1.353 42.136 40.800 -0.029 0.000 1.076 84 D HN 0.673 nan 8.370 nan 0.000 0.533 85 G N 2.956 111.777 108.800 0.034 0.000 2.179 85 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 85 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 85 G C -0.133 174.851 174.900 0.141 0.000 0.990 85 G CA -0.038 45.098 45.100 0.060 0.000 0.646 85 G HN 0.518 nan 8.290 nan 0.000 0.517 86 F N 2.291 122.236 119.950 -0.007 0.000 2.581 86 F HA 0.672 5.200 4.527 0.001 0.000 0.311 86 F C -2.349 173.464 175.800 0.020 0.000 1.113 86 F CA -2.054 55.948 58.000 0.002 0.000 0.935 86 F CB 2.400 41.392 39.000 -0.013 0.000 1.232 86 F HN -0.042 nan 8.300 nan 0.000 0.445 87 P HA 0.201 nan 4.420 nan 0.000 0.270 87 P C -0.663 176.411 177.300 -0.376 0.000 1.223 87 P CA -0.042 62.480 63.100 -0.963 0.000 0.785 87 P CB 1.549 32.845 31.700 -0.674 0.000 0.923 88 R N -0.030 120.271 120.500 -0.331 0.000 2.469 88 R HA 0.195 4.536 4.340 0.001 0.000 0.250 88 R C 0.289 176.505 176.300 -0.139 0.000 0.909 88 R CA 0.635 56.657 56.100 -0.130 0.000 1.050 88 R CB 0.043 30.315 30.300 -0.046 0.000 1.256 88 R HN 0.708 nan 8.270 nan 0.000 0.550 89 T N -3.577 110.856 114.554 -0.203 0.000 2.841 89 T HA 0.323 4.674 4.350 0.001 0.000 0.296 89 T C 0.948 175.499 174.700 -0.248 0.000 1.166 89 T CA -0.865 61.130 62.100 -0.175 0.000 1.007 89 T CB 0.853 69.653 68.868 -0.114 0.000 1.253 89 T HN -0.211 nan 8.240 nan 0.000 0.511 90 I N 0.654 121.088 120.570 -0.226 0.000 2.179 90 I HA 0.023 4.194 4.170 0.001 0.000 0.242 90 I C -0.754 175.230 176.117 -0.222 0.000 1.088 90 I CA 0.512 61.637 61.300 -0.293 0.000 1.357 90 I CB -2.553 35.353 38.000 -0.157 0.000 1.051 90 I HN 0.517 nan 8.210 nan 0.000 0.409 91 P HA -0.197 nan 4.420 nan 0.000 0.216 91 P C 1.717 178.966 177.300 -0.086 0.000 1.154 91 P CA 1.609 64.663 63.100 -0.076 0.000 0.865 91 P CB -0.090 31.585 31.700 -0.042 0.000 0.789 92 Q N -1.185 118.526 119.800 -0.148 0.000 2.167 92 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 92 Q C 2.183 178.033 176.000 -0.251 0.000 0.970 92 Q CA 1.412 57.101 55.803 -0.189 0.000 0.855 92 Q CB -0.562 27.918 28.738 -0.430 0.000 0.911 92 Q HN 0.203 nan 8.270 nan 0.000 0.438 93 A N 1.329 123.948 122.820 -0.335 0.000 1.897 93 A HA -0.184 4.137 4.320 0.001 0.000 0.215 93 A C 1.618 179.130 177.584 -0.121 0.000 1.181 93 A CA 1.424 53.260 52.037 -0.335 0.000 0.620 93 A CB -0.289 18.138 19.000 -0.955 0.000 0.821 93 A HN 0.193 nan 8.150 nan 0.000 0.443 94 D N 0.398 120.738 120.400 -0.100 0.000 2.123 94 D HA -0.121 4.520 4.640 0.001 0.000 0.196 94 D C 2.228 178.567 176.300 0.065 0.000 0.992 94 D CA 1.577 55.606 54.000 0.048 0.000 0.833 94 D CB -0.420 40.402 40.800 0.036 0.000 0.954 94 D HN 0.413 nan 8.370 nan 0.000 0.455 95 A N 0.676 123.529 122.820 0.054 0.000 1.908 95 A HA -0.188 4.133 4.320 0.001 0.000 0.218 95 A C 2.289 179.947 177.584 0.123 0.000 1.181 95 A CA 1.420 53.511 52.037 0.090 0.000 0.627 95 A CB -0.575 18.495 19.000 0.117 0.000 0.818 95 A HN 0.171 nan 8.150 nan 0.000 0.445 96 M N -1.223 118.472 119.600 0.158 0.000 2.117 96 M HA -0.168 4.313 4.480 0.001 0.000 0.262 96 M C 2.235 178.634 176.300 0.163 0.000 1.065 96 M CA 1.853 57.269 55.300 0.193 0.000 1.114 96 M CB -0.217 32.529 32.600 0.244 0.000 1.361 96 M HN 0.447 nan 8.290 nan 0.000 0.408 97 K N 0.146 120.640 120.400 0.157 0.000 1.969 97 K HA -0.184 4.136 4.320 0.001 0.000 0.216 97 K C 1.806 178.467 176.600 0.101 0.000 1.048 97 K CA 1.544 57.915 56.287 0.141 0.000 0.948 97 K CB -0.063 32.527 32.500 0.150 0.000 0.726 97 K HN 0.133 nan 8.250 nan 0.000 0.442 98 E N -0.050 120.201 120.200 0.085 0.000 2.197 98 E HA -0.245 4.106 4.350 0.001 0.000 0.205 98 E C 1.592 178.229 176.600 0.062 0.000 1.029 98 E CA 1.653 58.092 56.400 0.064 0.000 0.828 98 E CB -0.318 29.416 29.700 0.056 0.000 0.737 98 E HN 0.435 nan 8.360 nan 0.000 0.464 99 A N -0.345 122.520 122.820 0.074 0.000 2.278 99 A HA 0.346 4.666 4.320 0.001 0.000 0.212 99 A C 1.548 179.176 177.584 0.074 0.000 1.213 99 A CA 0.907 52.984 52.037 0.067 0.000 0.840 99 A CB -0.181 18.860 19.000 0.067 0.000 0.866 99 A HN 0.268 nan 8.150 nan 0.000 0.489 100 G N -0.536 108.313 108.800 0.082 0.000 2.176 100 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 100 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 100 G C -0.019 174.946 174.900 0.108 0.000 1.024 100 G CA 0.405 45.554 45.100 0.082 0.000 0.755 100 G HN 0.549 nan 8.290 nan 0.000 0.507 101 I N 2.217 122.871 120.570 0.140 0.000 2.347 101 I HA 0.265 4.436 4.170 0.001 0.000 0.283 101 I C 0.321 176.554 176.117 0.193 0.000 1.058 101 I CA -0.968 60.449 61.300 0.195 0.000 1.202 101 I CB 0.484 38.626 38.000 0.236 0.000 1.386 101 I HN 0.336 nan 8.210 nan 0.000 0.475 102 N N 6.945 125.734 118.700 0.150 0.000 2.489 102 N HA 0.626 5.367 4.740 0.001 0.000 0.284 102 N C -0.560 175.001 175.510 0.085 0.000 1.158 102 N CA -0.534 52.588 53.050 0.121 0.000 0.965 102 N CB 2.501 41.034 38.487 0.076 0.000 1.195 102 N HN 0.286 nan 8.380 nan 0.000 0.506 103 V N -3.208 116.740 119.914 0.056 0.000 3.074 103 V HA 0.435 4.556 4.120 0.001 0.000 0.314 103 V C 0.159 176.226 176.094 -0.046 0.000 1.117 103 V CA -0.748 61.546 62.300 -0.010 0.000 1.014 103 V CB 2.084 33.907 31.823 -0.001 0.000 1.057 103 V HN 0.593 nan 8.190 nan 0.000 0.438 104 D N -0.184 120.173 120.400 -0.073 0.000 2.162 104 D HA 0.113 4.754 4.640 0.001 0.000 0.205 104 D C -0.511 175.625 176.300 -0.272 0.000 0.964 104 D CA 1.998 55.907 54.000 -0.152 0.000 0.847 104 D CB 0.275 41.022 40.800 -0.090 0.000 0.988 104 D HN 0.641 nan 8.370 nan 0.000 0.480 105 Y N -0.384 119.861 120.300 -0.093 0.000 2.457 105 Y HA 0.370 4.921 4.550 0.001 0.000 0.343 105 Y C -0.427 175.391 175.900 -0.136 0.000 0.994 105 Y CA -0.891 57.150 58.100 -0.099 0.000 1.031 105 Y CB 2.315 40.707 38.460 -0.114 0.000 1.246 105 Y HN -0.407 nan 8.280 nan 0.000 0.449 106 V N 5.063 124.972 119.914 -0.008 0.000 2.448 106 V HA 0.491 4.611 4.120 0.001 0.000 0.295 106 V C -0.629 175.314 176.094 -0.250 0.000 1.025 106 V CA -0.811 61.387 62.300 -0.170 0.000 0.859 106 V CB 1.565 33.247 31.823 -0.236 0.000 0.988 106 V HN 0.549 nan 8.190 nan 0.000 0.431 107 L N 4.411 125.542 121.223 -0.153 0.000 2.325 107 L HA 0.605 4.946 4.340 0.001 0.000 0.281 107 L C -0.050 176.829 176.870 0.014 0.000 1.004 107 L CA -0.335 54.448 54.840 -0.096 0.000 0.823 107 L CB 1.940 44.042 42.059 0.071 0.000 1.236 107 L HN 0.647 nan 8.230 nan 0.000 0.415 108 E N 3.004 123.155 120.200 -0.082 0.000 2.156 108 E HA 0.356 4.707 4.350 0.001 0.000 0.279 108 E C -1.520 175.191 176.600 0.186 0.000 0.965 108 E CA -0.721 55.735 56.400 0.094 0.000 0.789 108 E CB 1.068 30.806 29.700 0.064 0.000 1.098 108 E HN 0.302 nan 8.360 nan 0.000 0.397 109 F N 3.422 123.360 119.950 -0.019 0.000 2.334 109 F HA 0.192 4.719 4.527 0.001 0.000 0.367 109 F C 0.208 176.003 175.800 -0.007 0.000 1.115 109 F CA -0.986 57.001 58.000 -0.022 0.000 1.116 109 F CB 0.906 39.885 39.000 -0.034 0.000 1.230 109 F HN 0.410 nan 8.300 nan 0.000 0.484 110 D N 2.986 123.446 120.400 0.100 0.000 2.249 110 D HA 0.548 5.189 4.640 0.001 0.000 0.246 110 D C -1.146 175.184 176.300 0.049 0.000 1.114 110 D CA -0.035 54.015 54.000 0.083 0.000 0.854 110 D CB 1.174 42.017 40.800 0.071 0.000 1.132 110 D HN 0.218 nan 8.370 nan 0.000 0.461 111 V N 5.017 124.957 119.914 0.043 0.000 2.841 111 V HA 0.452 4.572 4.120 0.001 0.000 0.310 111 V C -2.105 174.007 176.094 0.029 0.000 1.090 111 V CA -1.649 60.662 62.300 0.018 0.000 0.930 111 V CB 2.087 33.912 31.823 0.002 0.000 1.014 111 V HN 0.625 nan 8.190 nan 0.000 0.425 112 P HA 0.180 nan 4.420 nan 0.000 0.268 112 P C 0.227 177.556 177.300 0.049 0.000 1.205 112 P CA -0.105 63.021 63.100 0.043 0.000 0.771 112 P CB 0.570 32.286 31.700 0.027 0.000 0.858 113 D N 1.670 122.120 120.400 0.083 0.000 2.190 113 D HA -0.176 4.465 4.640 0.001 0.000 0.200 113 D C 1.268 177.604 176.300 0.060 0.000 0.992 113 D CA 1.480 55.535 54.000 0.092 0.000 0.854 113 D CB -0.105 40.774 40.800 0.132 0.000 0.936 113 D HN 0.521 nan 8.370 nan 0.000 0.462 114 E N -0.348 119.880 120.200 0.047 0.000 2.338 114 E HA -0.071 4.280 4.350 0.001 0.000 0.197 114 E C 1.612 178.234 176.600 0.037 0.000 1.007 114 E CA 0.233 56.657 56.400 0.039 0.000 0.849 114 E CB -0.009 29.709 29.700 0.031 0.000 0.774 114 E HN 0.172 nan 8.360 nan 0.000 0.506 115 L N 0.063 121.303 121.223 0.028 0.000 2.509 115 L HA 0.005 4.346 4.340 0.001 0.000 0.222 115 L C 1.494 178.390 176.870 0.042 0.000 1.123 115 L CA 0.568 55.423 54.840 0.025 0.000 0.856 115 L CB -0.065 41.987 42.059 -0.012 0.000 0.985 115 L HN 0.174 nan 8.230 nan 0.000 0.456 116 I N -1.312 119.282 120.570 0.039 0.000 2.233 116 I HA -0.152 4.019 4.170 0.001 0.000 0.243 116 I C 2.459 178.614 176.117 0.063 0.000 1.093 116 I CA 0.981 62.304 61.300 0.038 0.000 1.380 116 I CB -1.014 36.996 38.000 0.017 0.000 1.067 116 I HN -0.007 nan 8.210 nan 0.000 0.413 117 V N 1.330 121.282 119.914 0.063 0.000 2.343 117 V HA -0.268 3.852 4.120 0.001 0.000 0.247 117 V C 2.125 178.276 176.094 0.095 0.000 1.051 117 V CA 1.911 64.252 62.300 0.068 0.000 1.036 117 V CB -0.628 31.229 31.823 0.057 0.000 0.654 117 V HN 0.340 nan 8.190 nan 0.000 0.451 118 D N -0.621 119.851 120.400 0.119 0.000 2.219 118 D HA -0.094 4.546 4.640 0.001 0.000 0.205 118 D C 2.371 178.838 176.300 0.279 0.000 0.970 118 D CA 0.773 54.876 54.000 0.172 0.000 0.851 118 D CB -0.210 40.702 40.800 0.187 0.000 0.943 118 D HN 0.373 nan 8.370 nan 0.000 0.488 119 R N 0.268 120.925 120.500 0.262 0.000 2.070 119 R HA -0.023 4.318 4.340 0.001 0.000 0.233 119 R C 2.432 178.932 176.300 0.333 0.000 1.137 119 R CA 0.815 57.103 56.100 0.314 0.000 0.945 119 R CB -0.258 30.142 30.300 0.165 0.000 0.845 119 R HN 0.216 nan 8.270 nan 0.000 0.430 120 I N 0.966 121.646 120.570 0.184 0.000 2.676 120 I HA -0.184 3.987 4.170 0.001 0.000 0.259 120 I C 2.234 178.408 176.117 0.096 0.000 1.194 120 I CA 0.758 62.135 61.300 0.129 0.000 1.473 120 I CB -0.052 37.994 38.000 0.076 0.000 1.096 120 I HN 0.113 nan 8.210 nan 0.000 0.443 121 V N -1.771 118.196 119.914 0.089 0.000 2.871 121 V HA 0.082 4.203 4.120 0.001 0.000 0.256 121 V C 1.980 178.042 176.094 -0.054 0.000 1.082 121 V CA 1.541 63.856 62.300 0.025 0.000 1.105 121 V CB -1.180 30.658 31.823 0.024 0.000 0.713 121 V HN 0.353 nan 8.190 nan 0.000 0.473 122 G N 0.270 109.000 108.800 -0.117 0.000 2.985 122 G HA2 0.077 4.037 3.960 0.001 0.000 0.209 122 G HA3 0.077 4.037 3.960 0.001 0.000 0.209 122 G C 0.822 175.407 174.900 -0.525 0.000 1.165 122 G CA -0.251 44.513 45.100 -0.559 0.000 0.776 122 G HN 0.578 nan 8.290 nan 0.000 0.541 123 R N 0.791 121.215 120.500 -0.126 0.000 2.438 123 R HA 0.404 4.745 4.340 0.001 0.000 0.287 123 R C -0.455 175.842 176.300 -0.005 0.000 1.077 123 R CA -0.230 55.872 56.100 0.004 0.000 1.034 123 R CB 0.410 30.765 30.300 0.091 0.000 0.993 123 R HN -0.060 nan 8.270 nan 0.000 0.459 124 R N 3.483 124.016 120.500 0.054 0.000 2.621 124 R HA 0.371 4.711 4.340 0.001 0.000 0.284 124 R C -1.148 175.265 176.300 0.188 0.000 0.998 124 R CA -0.847 55.303 56.100 0.084 0.000 0.895 124 R CB 1.914 32.244 30.300 0.050 0.000 1.195 124 R HN 0.553 nan 8.270 nan 0.000 0.450 125 V N -1.674 118.337 119.914 0.162 0.000 2.914 125 V HA 0.478 4.599 4.120 0.001 0.000 0.314 125 V C -0.200 176.035 176.094 0.235 0.000 1.084 125 V CA -0.890 61.525 62.300 0.190 0.000 0.963 125 V CB 2.420 34.296 31.823 0.089 0.000 1.025 125 V HN 0.829 nan 8.190 nan 0.000 0.432 126 H N 2.924 122.093 119.070 0.165 0.000 2.741 126 H HA 0.553 5.110 4.556 0.001 0.000 0.282 126 H C 0.983 176.351 175.328 0.066 0.000 1.122 126 H CA 0.090 56.212 56.048 0.124 0.000 1.293 126 H CB 1.793 31.662 29.762 0.179 0.000 1.415 126 H HN 1.037 nan 8.280 nan 0.000 0.472 127 A N 6.578 129.254 122.820 -0.240 0.000 1.902 127 A HA -0.062 4.259 4.320 0.001 0.000 0.217 127 A C -0.435 176.996 177.584 -0.254 0.000 1.181 127 A CA 0.636 52.559 52.037 -0.189 0.000 0.623 127 A CB -1.039 17.890 19.000 -0.119 0.000 0.818 127 A HN 0.578 nan 8.150 nan 0.000 0.443 128 P HA -0.120 nan 4.420 nan 0.000 0.218 128 P C 1.548 178.756 177.300 -0.153 0.000 1.148 128 P CA 1.960 64.902 63.100 -0.263 0.000 0.822 128 P CB -0.037 31.509 31.700 -0.257 0.000 0.784 129 S N -3.231 112.385 115.700 -0.140 0.000 2.505 129 S HA 0.363 4.833 4.470 0.001 0.000 0.216 129 S C 1.676 176.289 174.600 0.023 0.000 1.018 129 S CA 0.412 58.637 58.200 0.041 0.000 0.911 129 S CB -0.583 62.749 63.200 0.221 0.000 0.818 129 S HN 0.255 nan 8.310 nan 0.000 0.497 130 G N 1.769 110.565 108.800 -0.007 0.000 2.162 130 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 130 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 130 G C 0.103 175.010 174.900 0.012 0.000 0.976 130 G CA 0.008 45.107 45.100 -0.002 0.000 0.655 130 G HN 0.574 nan 8.290 nan 0.000 0.533 131 R N -0.421 120.113 120.500 0.057 0.000 2.543 131 R HA 0.492 4.833 4.340 0.001 0.000 0.277 131 R C 0.015 176.244 176.300 -0.118 0.000 1.074 131 R CA 0.263 56.331 56.100 -0.053 0.000 1.076 131 R CB 1.641 31.912 30.300 -0.049 0.000 0.993 131 R HN 0.341 nan 8.270 nan 0.000 0.459 132 V N 4.359 124.102 119.914 -0.285 0.000 2.680 132 V HA 0.538 4.659 4.120 0.001 0.000 0.309 132 V C -1.558 174.307 176.094 -0.382 0.000 1.052 132 V CA -0.558 61.626 62.300 -0.192 0.000 0.908 132 V CB 1.416 33.207 31.823 -0.052 0.000 1.001 132 V HN 0.642 nan 8.190 nan 0.000 0.431 133 Y N 4.163 124.509 120.300 0.077 0.000 2.633 133 Y HA 0.661 5.212 4.550 0.001 0.000 0.339 133 Y C -0.147 175.818 175.900 0.109 0.000 1.045 133 Y CA -0.810 57.340 58.100 0.084 0.000 1.098 133 Y CB 1.767 40.255 38.460 0.046 0.000 1.296 133 Y HN 0.705 nan 8.280 nan 0.000 0.494 134 H N 0.846 120.036 119.070 0.201 0.000 2.782 134 H HA 0.267 4.824 4.556 0.001 0.000 0.347 134 H C 0.565 175.899 175.328 0.011 0.000 1.038 134 H CA -0.412 55.688 56.048 0.086 0.000 1.255 134 H CB 2.425 32.252 29.762 0.109 0.000 1.623 134 H HN 0.670 nan 8.280 nan 0.000 0.525 135 V N 2.925 122.628 119.914 -0.351 0.000 2.546 135 V HA -0.204 3.917 4.120 0.001 0.000 0.254 135 V C 1.361 177.394 176.094 -0.102 0.000 1.076 135 V CA 1.842 64.022 62.300 -0.199 0.000 1.087 135 V CB -0.365 31.309 31.823 -0.248 0.000 0.674 135 V HN 0.576 nan 8.190 nan 0.000 0.470 136 K N -0.975 119.394 120.400 -0.052 0.000 2.240 136 K HA 0.321 4.642 4.320 0.001 0.000 0.202 136 K C 1.778 178.385 176.600 0.012 0.000 1.053 136 K CA 0.777 56.991 56.287 -0.122 0.000 0.973 136 K CB -0.104 32.093 32.500 -0.506 0.000 0.924 136 K HN 0.442 nan 8.250 nan 0.000 0.477 137 F N 0.956 121.071 119.950 0.275 0.000 2.664 137 F HA 0.168 4.696 4.527 0.001 0.000 0.296 137 F C 0.601 176.448 175.800 0.078 0.000 1.125 137 F CA 0.200 58.220 58.000 0.034 0.000 1.444 137 F CB 0.042 38.906 39.000 -0.225 0.000 1.114 137 F HN 0.040 nan 8.300 nan 0.000 0.576 138 N N 0.379 119.259 118.700 0.300 0.000 2.926 138 N HA 0.079 4.819 4.740 0.001 0.000 0.201 138 N C -3.124 172.540 175.510 0.255 0.000 1.419 138 N CA -0.845 52.348 53.050 0.238 0.000 0.838 138 N CB 1.104 39.724 38.487 0.222 0.000 1.534 138 N HN -0.220 nan 8.380 nan 0.000 0.569 139 P HA 0.280 nan 4.420 nan 0.000 0.274 139 P C -2.674 174.688 177.300 0.103 0.000 1.237 139 P CA -0.766 62.403 63.100 0.115 0.000 0.793 139 P CB 0.433 32.159 31.700 0.044 0.000 0.977 140 P HA 0.125 nan 4.420 nan 0.000 0.272 140 P C 0.515 177.757 177.300 -0.098 0.000 1.240 140 P CA -0.071 62.873 63.100 -0.260 0.000 0.791 140 P CB 1.030 32.328 31.700 -0.669 0.000 0.978 141 K N -0.230 120.134 120.400 -0.061 0.000 2.217 141 K HA 0.062 4.383 4.320 0.001 0.000 0.202 141 K C 0.285 176.855 176.600 -0.051 0.000 1.051 141 K CA 0.855 57.124 56.287 -0.030 0.000 0.952 141 K CB 0.004 32.499 32.500 -0.009 0.000 0.736 141 K HN 0.251 nan 8.250 nan 0.000 0.453 142 V N 1.855 121.718 119.914 -0.086 0.000 2.443 142 V HA 0.098 4.218 4.120 0.001 0.000 0.293 142 V C -0.489 175.536 176.094 -0.115 0.000 1.021 142 V CA -1.135 61.116 62.300 -0.082 0.000 0.848 142 V CB 1.451 33.231 31.823 -0.072 0.000 0.998 142 V HN 0.151 nan 8.190 nan 0.000 0.424 143 E N 3.465 123.610 120.200 -0.093 0.000 2.652 143 E HA 0.236 4.587 4.350 0.001 0.000 0.255 143 E C 1.296 177.830 176.600 -0.110 0.000 0.952 143 E CA 1.291 57.630 56.400 -0.102 0.000 0.947 143 E CB 0.198 29.855 29.700 -0.071 0.000 0.912 143 E HN 1.162 nan 8.360 nan 0.000 0.489 144 G N 3.830 112.546 108.800 -0.139 0.000 2.179 144 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 144 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 144 G C -0.270 174.549 174.900 -0.136 0.000 0.977 144 G CA 0.377 45.405 45.100 -0.120 0.000 0.641 144 G HN 0.464 nan 8.290 nan 0.000 0.533 145 K N 0.447 120.731 120.400 -0.193 0.000 2.375 145 K HA 0.481 4.802 4.320 0.001 0.000 0.249 145 K C -0.868 175.563 176.600 -0.281 0.000 0.942 145 K CA -0.905 55.278 56.287 -0.174 0.000 0.806 145 K CB 2.053 34.477 32.500 -0.126 0.000 1.227 145 K HN 0.203 nan 8.250 nan 0.000 0.430 146 D N 0.828 121.085 120.400 -0.238 0.000 2.389 146 D HA 0.022 4.663 4.640 0.001 0.000 0.247 146 D C 0.419 176.626 176.300 -0.155 0.000 1.128 146 D CA 0.182 54.038 54.000 -0.240 0.000 0.884 146 D CB 0.839 41.394 40.800 -0.408 0.000 1.194 146 D HN 0.292 nan 8.370 nan 0.000 0.441 147 D N 2.355 122.732 120.400 -0.038 0.000 2.133 147 D HA -0.145 4.496 4.640 0.001 0.000 0.195 147 D C 1.866 178.162 176.300 -0.006 0.000 0.997 147 D CA 0.994 54.998 54.000 0.007 0.000 0.840 147 D CB 0.014 40.884 40.800 0.117 0.000 0.947 147 D HN 0.263 nan 8.370 nan 0.000 0.452 148 V N 0.325 120.234 119.914 -0.008 0.000 2.331 148 V HA -0.119 4.002 4.120 0.001 0.000 0.242 148 V C 2.449 178.515 176.094 -0.047 0.000 1.034 148 V CA 2.070 64.360 62.300 -0.017 0.000 1.027 148 V CB -0.534 31.290 31.823 0.001 0.000 0.667 148 V HN 0.365 nan 8.190 nan 0.000 0.457 149 T N -3.042 111.449 114.554 -0.105 0.000 3.022 149 T HA 0.300 4.650 4.350 0.001 0.000 0.250 149 T C 1.566 176.219 174.700 -0.079 0.000 1.060 149 T CA 0.931 62.982 62.100 -0.082 0.000 1.013 149 T CB 0.705 69.524 68.868 -0.082 0.000 0.982 149 T HN 0.965 nan 8.240 nan 0.000 0.508 150 G N 1.292 110.030 108.800 -0.103 0.000 2.168 150 G HA2 -0.257 3.704 3.960 0.001 0.000 0.263 150 G HA3 -0.257 3.704 3.960 0.001 0.000 0.263 150 G C -0.201 174.658 174.900 -0.068 0.000 0.977 150 G CA 0.329 45.382 45.100 -0.079 0.000 0.659 150 G HN 0.677 nan 8.290 nan 0.000 0.533 151 E N 0.204 120.353 120.200 -0.085 0.000 2.343 151 E HA 0.436 4.787 4.350 0.001 0.000 0.269 151 E C 0.349 176.950 176.600 0.001 0.000 1.047 151 E CA -0.580 55.816 56.400 -0.006 0.000 0.874 151 E CB 0.633 30.397 29.700 0.107 0.000 1.033 151 E HN 0.292 nan 8.360 nan 0.000 0.409 152 E N 1.950 122.170 120.200 0.033 0.000 2.415 152 E HA 0.026 4.377 4.350 0.001 0.000 0.263 152 E C -0.905 175.735 176.600 0.067 0.000 0.995 152 E CA 0.117 56.529 56.400 0.020 0.000 0.915 152 E CB 0.360 30.069 29.700 0.016 0.000 0.951 152 E HN 0.294 nan 8.360 nan 0.000 0.449 153 L N 3.510 124.748 121.223 0.026 0.000 2.418 153 L HA 0.417 4.758 4.340 0.001 0.000 0.265 153 L C 0.691 177.588 176.870 0.045 0.000 1.143 153 L CA -0.405 54.474 54.840 0.064 0.000 0.809 153 L CB 1.070 43.133 42.059 0.006 0.000 1.124 153 L HN 0.693 nan 8.230 nan 0.000 0.456 154 T N -2.698 111.890 114.554 0.056 0.000 2.888 154 T HA 0.605 4.956 4.350 0.001 0.000 0.288 154 T C -0.277 174.439 174.700 0.027 0.000 1.063 154 T CA -0.789 61.328 62.100 0.029 0.000 1.010 154 T CB 1.811 70.692 68.868 0.022 0.000 1.214 154 T HN 0.622 nan 8.240 nan 0.000 0.533 155 T N -0.781 113.780 114.554 0.012 0.000 2.902 155 T HA 0.613 4.964 4.350 0.001 0.000 0.283 155 T C -0.045 174.662 174.700 0.011 0.000 1.009 155 T CA -1.054 61.052 62.100 0.010 0.000 1.051 155 T CB 0.937 69.804 68.868 -0.002 0.000 0.999 155 T HN 0.687 nan 8.240 nan 0.000 0.474 156 R N 1.218 121.726 120.500 0.014 0.000 2.539 156 R HA 0.261 4.601 4.340 0.001 0.000 0.275 156 R C 0.826 177.131 176.300 0.008 0.000 1.077 156 R CA -0.762 55.344 56.100 0.010 0.000 1.097 156 R CB 0.605 30.913 30.300 0.013 0.000 1.018 156 R HN 0.597 nan 8.270 nan 0.000 0.483 157 K N 1.174 121.577 120.400 0.006 0.000 2.097 157 K HA -0.136 4.185 4.320 0.001 0.000 0.206 157 K C 1.047 177.652 176.600 0.008 0.000 1.049 157 K CA 1.494 57.784 56.287 0.005 0.000 0.933 157 K CB -0.027 32.475 32.500 0.004 0.000 0.717 157 K HN 0.621 nan 8.250 nan 0.000 0.442 158 D N -0.144 120.262 120.400 0.010 0.000 2.319 158 D HA -0.049 4.591 4.640 0.001 0.000 0.230 158 D C -0.547 175.763 176.300 0.016 0.000 1.094 158 D CA 0.165 54.172 54.000 0.013 0.000 0.856 158 D CB -0.038 40.770 40.800 0.013 0.000 0.915 158 D HN -0.067 nan 8.370 nan 0.000 0.517 159 D N 1.114 121.523 120.400 0.016 0.000 3.139 159 D HA 0.199 4.839 4.640 0.001 0.000 0.268 159 D C -0.330 175.981 176.300 0.018 0.000 1.322 159 D CA -0.117 53.895 54.000 0.020 0.000 0.940 159 D CB 0.228 41.041 40.800 0.021 0.000 1.050 159 D HN 0.223 nan 8.370 nan 0.000 0.503 160 Q N -0.319 119.492 119.800 0.018 0.000 2.351 160 Q HA 0.269 4.609 4.340 0.001 0.000 0.273 160 Q C 1.152 177.166 176.000 0.023 0.000 1.077 160 Q CA -0.707 55.106 55.803 0.018 0.000 0.843 160 Q CB 2.271 31.018 28.738 0.014 0.000 1.367 160 Q HN 0.028 nan 8.270 nan 0.000 0.449 161 E N 0.958 121.172 120.200 0.024 0.000 2.108 161 E HA -0.336 4.015 4.350 0.001 0.000 0.203 161 E C 0.856 177.474 176.600 0.029 0.000 1.022 161 E CA 1.772 58.189 56.400 0.029 0.000 0.823 161 E CB 0.325 30.040 29.700 0.026 0.000 0.744 161 E HN 0.536 nan 8.360 nan 0.000 0.456 162 E N -0.453 119.762 120.200 0.025 0.000 2.158 162 E HA -0.077 4.273 4.350 0.001 0.000 0.191 162 E C 2.172 178.789 176.600 0.027 0.000 0.982 162 E CA 1.323 57.738 56.400 0.026 0.000 0.823 162 E CB -0.336 29.377 29.700 0.021 0.000 0.766 162 E HN 0.317 nan 8.360 nan 0.000 0.468 163 T N 1.013 115.582 114.554 0.025 0.000 2.857 163 T HA -0.058 4.293 4.350 0.001 0.000 0.266 163 T C 2.153 176.871 174.700 0.030 0.000 1.048 163 T CA 0.894 63.010 62.100 0.026 0.000 1.139 163 T CB -0.163 68.718 68.868 0.022 0.000 0.874 163 T HN -0.039 nan 8.240 nan 0.000 0.455 164 V N 1.553 121.485 119.914 0.031 0.000 2.343 164 V HA -0.184 3.937 4.120 0.001 0.000 0.247 164 V C 2.654 178.774 176.094 0.043 0.000 1.051 164 V CA 1.603 63.923 62.300 0.034 0.000 1.036 164 V CB -0.570 31.274 31.823 0.034 0.000 0.654 164 V HN 0.377 nan 8.190 nan 0.000 0.451 165 R N -0.075 120.452 120.500 0.045 0.000 2.091 165 R HA -0.172 4.169 4.340 0.001 0.000 0.238 165 R C 2.437 178.775 176.300 0.064 0.000 1.136 165 R CA 1.564 57.698 56.100 0.055 0.000 0.959 165 R CB -0.283 30.045 30.300 0.046 0.000 0.856 165 R HN 0.513 nan 8.270 nan 0.000 0.437 166 K N 0.023 120.455 120.400 0.052 0.000 2.026 166 K HA -0.103 4.218 4.320 0.001 0.000 0.208 166 K C 2.172 178.811 176.600 0.064 0.000 1.048 166 K CA 1.136 57.455 56.287 0.053 0.000 0.929 166 K CB -0.074 32.450 32.500 0.040 0.000 0.713 166 K HN 0.123 nan 8.250 nan 0.000 0.439 167 R N 0.808 121.343 120.500 0.058 0.000 2.096 167 R HA -0.081 4.260 4.340 0.001 0.000 0.235 167 R C 2.378 178.736 176.300 0.097 0.000 1.127 167 R CA 0.954 57.092 56.100 0.065 0.000 0.968 167 R CB -0.420 29.905 30.300 0.042 0.000 0.861 167 R HN 0.238 nan 8.270 nan 0.000 0.440 168 L N 0.517 121.801 121.223 0.102 0.000 2.046 168 L HA -0.183 4.158 4.340 0.001 0.000 0.208 168 L C 2.383 179.416 176.870 0.271 0.000 1.077 168 L CA 1.202 56.139 54.840 0.162 0.000 0.747 168 L CB -0.296 41.865 42.059 0.169 0.000 0.896 168 L HN 0.046 nan 8.230 nan 0.000 0.432 169 V N -0.295 119.743 119.914 0.206 0.000 2.332 169 V HA -0.272 3.848 4.120 0.001 0.000 0.248 169 V C 2.453 178.634 176.094 0.144 0.000 1.055 169 V CA 1.719 64.129 62.300 0.184 0.000 1.038 169 V CB -0.467 31.420 31.823 0.107 0.000 0.651 169 V HN 0.466 nan 8.190 nan 0.000 0.450 170 E N -0.825 119.441 120.200 0.109 0.000 2.106 170 E HA -0.220 4.130 4.350 0.001 0.000 0.192 170 E C 2.075 178.709 176.600 0.056 0.000 0.984 170 E CA 1.395 57.837 56.400 0.069 0.000 0.806 170 E CB -0.287 29.448 29.700 0.060 0.000 0.750 170 E HN 0.771 nan 8.360 nan 0.000 0.458 171 Y N 1.702 121.986 120.300 -0.026 0.000 2.128 171 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 171 Y C 2.328 178.160 175.900 -0.113 0.000 1.154 171 Y CA 1.864 59.906 58.100 -0.097 0.000 1.149 171 Y CB -0.328 38.029 38.460 -0.171 0.000 0.976 171 Y HN 0.119 nan 8.280 nan 0.000 0.505 172 H N -0.102 118.935 119.070 -0.056 0.000 2.423 172 H HA -0.099 4.458 4.556 0.002 0.000 0.297 172 H C 2.083 177.330 175.328 -0.135 0.000 1.075 172 H CA 1.816 57.790 56.048 -0.123 0.000 1.342 172 H CB -0.023 29.760 29.762 0.036 0.000 1.395 172 H HN 0.579 nan 8.280 nan 0.000 0.530 173 Q N -0.737 119.077 119.800 0.023 0.000 2.083 173 Q HA -0.049 4.292 4.340 0.001 0.000 0.198 173 Q C 1.727 177.689 176.000 -0.064 0.000 0.969 173 Q CA 1.030 56.828 55.803 -0.009 0.000 0.838 173 Q CB 0.335 29.079 28.738 0.010 0.000 0.900 173 Q HN 0.305 nan 8.270 nan 0.000 0.436 174 M N -1.727 117.810 119.600 -0.104 0.000 2.638 174 M HA 0.136 4.617 4.480 0.001 0.000 0.256 174 M C 1.454 177.656 176.300 -0.163 0.000 1.282 174 M CA 0.887 56.123 55.300 -0.107 0.000 1.155 174 M CB -0.022 32.535 32.600 -0.072 0.000 1.345 174 M HN 0.016 nan 8.290 nan 0.000 0.523 175 T N 0.740 115.128 114.554 -0.277 0.000 3.038 175 T HA 0.280 4.631 4.350 0.001 0.000 0.244 175 T C 1.949 176.408 174.700 -0.402 0.000 1.016 175 T CA 0.870 62.789 62.100 -0.301 0.000 1.098 175 T CB 0.021 68.750 68.868 -0.232 0.000 0.954 175 T HN 0.309 nan 8.240 nan 0.000 0.469 176 A N 2.438 124.838 122.820 -0.701 0.000 1.997 176 A HA -0.058 4.262 4.320 0.001 0.000 0.221 176 A C -0.111 177.385 177.584 -0.147 0.000 1.172 176 A CA 1.423 53.188 52.037 -0.455 0.000 0.645 176 A CB -1.615 17.172 19.000 -0.356 0.000 0.813 176 A HN 0.363 nan 8.150 nan 0.000 0.454 177 P HA -0.089 nan 4.420 nan 0.000 0.222 177 P C 1.191 178.486 177.300 -0.008 0.000 1.147 177 P CA 0.631 63.702 63.100 -0.050 0.000 0.790 177 P CB -0.115 31.550 31.700 -0.059 0.000 0.780 178 L N -1.605 119.608 121.223 -0.017 0.000 2.275 178 L HA -0.127 4.213 4.340 0.001 0.000 0.215 178 L C 2.143 179.153 176.870 0.235 0.000 1.119 178 L CA 0.936 55.811 54.840 0.059 0.000 0.790 178 L CB -0.630 41.476 42.059 0.079 0.000 0.919 178 L HN 0.002 nan 8.230 nan 0.000 0.443 179 I N -0.214 120.471 120.570 0.191 0.000 2.179 179 I HA -0.201 3.970 4.170 0.001 0.000 0.242 179 I C 2.594 178.753 176.117 0.070 0.000 1.088 179 I CA 1.534 62.973 61.300 0.232 0.000 1.357 179 I CB -0.702 37.412 38.000 0.189 0.000 1.051 179 I HN 0.248 nan 8.210 nan 0.000 0.409 180 G N -0.453 108.366 108.800 0.032 0.000 2.403 180 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 180 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 180 G C 1.595 176.475 174.900 -0.033 0.000 1.154 180 G CA 0.447 45.530 45.100 -0.028 0.000 0.784 180 G HN 0.320 nan 8.290 nan 0.000 0.538 181 Y N 0.572 120.791 120.300 -0.135 0.000 2.053 181 Y HA -0.264 4.287 4.550 0.001 0.000 0.277 181 Y C 2.533 178.273 175.900 -0.267 0.000 1.159 181 Y CA 1.994 59.945 58.100 -0.249 0.000 1.125 181 Y CB -0.318 37.903 38.460 -0.398 0.000 0.969 181 Y HN 0.230 nan 8.280 nan 0.000 0.492 182 Y N -0.769 119.690 120.300 0.265 0.000 2.457 182 Y HA -0.081 4.470 4.550 0.001 0.000 0.292 182 Y C 2.726 178.636 175.900 0.016 0.000 1.125 182 Y CA 1.166 59.403 58.100 0.228 0.000 1.254 182 Y CB -0.633 38.079 38.460 0.420 0.000 1.012 182 Y HN 0.093 nan 8.280 nan 0.000 0.555 183 S N -0.203 115.418 115.700 -0.131 0.000 2.368 183 S HA -0.164 4.307 4.470 0.001 0.000 0.224 183 S C 2.005 176.515 174.600 -0.150 0.000 1.029 183 S CA 1.091 59.076 58.200 -0.358 0.000 0.988 183 S CB -0.140 62.786 63.200 -0.456 0.000 0.838 183 S HN 0.386 nan 8.310 nan 0.000 0.462 184 K N 0.856 121.170 120.400 -0.143 0.000 2.103 184 K HA -0.110 4.211 4.320 0.001 0.000 0.207 184 K C 2.072 178.600 176.600 -0.120 0.000 1.048 184 K CA 1.068 57.269 56.287 -0.143 0.000 0.930 184 K CB -0.118 32.261 32.500 -0.202 0.000 0.716 184 K HN 0.263 nan 8.250 nan 0.000 0.444 185 E N 0.335 120.473 120.200 -0.103 0.000 2.077 185 E HA -0.168 4.182 4.350 0.001 0.000 0.193 185 E C 1.962 178.584 176.600 0.036 0.000 0.989 185 E CA 1.186 57.574 56.400 -0.019 0.000 0.800 185 E CB -0.172 29.610 29.700 0.137 0.000 0.746 185 E HN 0.310 nan 8.360 nan 0.000 0.452 186 A N 1.238 124.099 122.820 0.068 0.000 1.930 186 A HA -0.171 4.149 4.320 0.001 0.000 0.217 186 A C 2.029 179.621 177.584 0.013 0.000 1.175 186 A CA 1.240 53.316 52.037 0.065 0.000 0.627 186 A CB -0.379 18.692 19.000 0.117 0.000 0.815 186 A HN 0.189 nan 8.150 nan 0.000 0.443 187 E N -0.308 119.882 120.200 -0.016 0.000 2.110 187 E HA -0.134 4.216 4.350 0.001 0.000 0.193 187 E C 1.972 178.557 176.600 -0.026 0.000 0.988 187 E CA 0.957 57.341 56.400 -0.028 0.000 0.804 187 E CB -0.209 29.463 29.700 -0.047 0.000 0.745 187 E HN 0.613 nan 8.360 nan 0.000 0.458 188 A N -0.088 122.713 122.820 -0.031 0.000 2.238 188 A HA 0.205 4.526 4.320 0.001 0.000 0.208 188 A C 1.691 179.264 177.584 -0.019 0.000 1.177 188 A CA 0.892 52.911 52.037 -0.030 0.000 0.804 188 A CB -0.241 18.733 19.000 -0.043 0.000 0.823 188 A HN 0.352 nan 8.150 nan 0.000 0.482 189 G N -0.381 108.411 108.800 -0.013 0.000 2.159 189 G HA2 -0.282 3.679 3.960 0.001 0.000 0.256 189 G HA3 -0.282 3.679 3.960 0.001 0.000 0.256 189 G C 0.601 175.494 174.900 -0.011 0.000 0.977 189 G CA 0.488 45.580 45.100 -0.014 0.000 0.652 189 G HN 0.491 nan 8.290 nan 0.000 0.531 190 N N -0.204 118.497 118.700 0.002 0.000 2.463 190 N HA 0.170 4.911 4.740 0.001 0.000 0.181 190 N C 0.856 176.378 175.510 0.021 0.000 1.078 190 N CA 1.501 54.561 53.050 0.016 0.000 0.902 190 N CB 0.437 38.943 38.487 0.032 0.000 0.970 190 N HN 0.605 nan 8.380 nan 0.000 0.451 191 T N -0.750 113.813 114.554 0.015 0.000 2.749 191 T HA 0.292 4.643 4.350 0.001 0.000 0.310 191 T C -1.697 172.982 174.700 -0.036 0.000 1.496 191 T CA -0.729 61.362 62.100 -0.015 0.000 1.006 191 T CB 1.193 70.099 68.868 0.064 0.000 1.457 191 T HN -0.232 nan 8.240 nan 0.000 0.497 192 K N 1.230 121.554 120.400 -0.126 0.000 2.138 192 K HA 0.555 4.876 4.320 0.001 0.000 0.263 192 K C -1.635 175.004 176.600 0.065 0.000 0.965 192 K CA -0.660 55.569 56.287 -0.097 0.000 0.868 192 K CB 1.450 33.727 32.500 -0.371 0.000 1.083 192 K HN 0.523 nan 8.250 nan 0.000 0.443 193 Y N 0.874 121.195 120.300 0.036 0.000 2.376 193 Y HA 0.542 5.093 4.550 0.001 0.000 0.340 193 Y C -1.344 174.609 175.900 0.088 0.000 0.965 193 Y CA -0.625 57.521 58.100 0.076 0.000 1.078 193 Y CB 1.671 40.180 38.460 0.082 0.000 1.193 193 Y HN 0.658 nan 8.280 nan 0.000 0.452 194 A N 6.540 129.261 122.820 -0.165 0.000 2.398 194 A HA 0.536 4.857 4.320 0.001 0.000 0.301 194 A C -1.559 175.947 177.584 -0.130 0.000 1.041 194 A CA -1.006 51.011 52.037 -0.034 0.000 0.711 194 A CB 1.289 20.288 19.000 -0.002 0.000 1.240 194 A HN 0.691 nan 8.150 nan 0.000 0.420 195 K N 1.737 122.132 120.400 -0.008 0.000 2.183 195 K HA 0.625 4.945 4.320 0.001 0.000 0.274 195 K C -0.552 176.001 176.600 -0.077 0.000 1.009 195 K CA -0.392 55.891 56.287 -0.007 0.000 0.888 195 K CB 1.201 33.771 32.500 0.117 0.000 1.078 195 K HN 0.838 nan 8.250 nan 0.000 0.459 196 V N 0.260 120.075 119.914 -0.165 0.000 2.769 196 V HA 0.369 4.490 4.120 0.001 0.000 0.312 196 V C -0.656 175.321 176.094 -0.195 0.000 1.061 196 V CA -1.038 61.120 62.300 -0.235 0.000 0.931 196 V CB 1.752 33.308 31.823 -0.445 0.000 1.010 196 V HN 0.780 nan 8.190 nan 0.000 0.433 197 D N 3.088 123.397 120.400 -0.152 0.000 2.383 197 D HA 0.309 4.950 4.640 0.001 0.000 0.245 197 D C 1.248 177.473 176.300 -0.125 0.000 1.263 197 D CA 0.701 54.638 54.000 -0.104 0.000 0.936 197 D CB 1.052 41.804 40.800 -0.080 0.000 1.053 197 D HN 0.915 nan 8.370 nan 0.000 0.507 198 G N 2.359 111.105 108.800 -0.090 0.000 2.776 198 G HA2 -0.175 3.786 3.960 0.001 0.000 0.209 198 G HA3 -0.175 3.786 3.960 0.001 0.000 0.209 198 G C 1.382 176.249 174.900 -0.056 0.000 1.145 198 G CA 0.927 45.998 45.100 -0.047 0.000 0.791 198 G HN 0.560 nan 8.290 nan 0.000 0.530 199 T N -1.722 112.788 114.554 -0.073 0.000 3.088 199 T HA 0.202 4.553 4.350 0.001 0.000 0.259 199 T C 1.131 175.757 174.700 -0.123 0.000 1.122 199 T CA -0.012 62.027 62.100 -0.102 0.000 1.095 199 T CB 0.087 68.906 68.868 -0.083 0.000 0.930 199 T HN 0.164 nan 8.240 nan 0.000 0.508 200 K N 2.248 122.584 120.400 -0.106 0.000 2.276 200 K HA 0.269 4.590 4.320 0.001 0.000 0.259 200 K C -2.531 174.000 176.600 -0.114 0.000 1.001 200 K CA -1.679 54.546 56.287 -0.103 0.000 0.927 200 K CB -0.056 32.386 32.500 -0.096 0.000 0.969 200 K HN 0.138 nan 8.250 nan 0.000 0.490 201 P HA -0.100 nan 4.420 nan 0.000 0.267 201 P C 0.859 178.114 177.300 -0.074 0.000 1.200 201 P CA -0.077 62.968 63.100 -0.092 0.000 0.772 201 P CB 0.513 32.173 31.700 -0.066 0.000 0.855 202 V N 2.787 122.671 119.914 -0.049 0.000 2.233 202 V HA -0.364 3.756 4.120 0.001 0.000 0.252 202 V C 2.316 178.373 176.094 -0.061 0.000 1.063 202 V CA 2.886 65.168 62.300 -0.028 0.000 1.032 202 V CB -1.656 30.173 31.823 0.011 0.000 0.645 202 V HN 0.733 nan 8.190 nan 0.000 0.446 203 A N -1.251 121.531 122.820 -0.064 0.000 1.972 203 A HA -0.251 4.070 4.320 0.001 0.000 0.219 203 A C 2.191 179.701 177.584 -0.122 0.000 1.169 203 A CA 1.945 53.923 52.037 -0.099 0.000 0.635 203 A CB -0.471 18.486 19.000 -0.072 0.000 0.810 203 A HN 0.670 nan 8.150 nan 0.000 0.446 204 E N -0.487 119.654 120.200 -0.098 0.000 2.072 204 E HA -0.092 4.259 4.350 0.001 0.000 0.190 204 E C 2.001 178.527 176.600 -0.123 0.000 0.982 204 E CA 1.132 57.471 56.400 -0.101 0.000 0.803 204 E CB -0.163 29.487 29.700 -0.083 0.000 0.755 204 E HN 0.414 nan 8.360 nan 0.000 0.453 205 V N 1.501 121.340 119.914 -0.125 0.000 2.343 205 V HA -0.268 3.853 4.120 0.001 0.000 0.247 205 V C 2.480 178.473 176.094 -0.169 0.000 1.051 205 V CA 1.779 63.990 62.300 -0.149 0.000 1.036 205 V CB -0.554 31.198 31.823 -0.118 0.000 0.654 205 V HN 0.238 nan 8.190 nan 0.000 0.451 206 R N 0.384 120.760 120.500 -0.207 0.000 2.091 206 R HA -0.185 4.155 4.340 0.001 0.000 0.238 206 R C 2.276 178.332 176.300 -0.407 0.000 1.136 206 R CA 1.811 57.664 56.100 -0.411 0.000 0.959 206 R CB -0.435 29.567 30.300 -0.497 0.000 0.856 206 R HN 0.487 nan 8.270 nan 0.000 0.437 207 A N 1.161 123.826 122.820 -0.258 0.000 1.972 207 A HA -0.162 4.158 4.320 0.001 0.000 0.219 207 A C 1.631 179.152 177.584 -0.105 0.000 1.169 207 A CA 1.741 53.679 52.037 -0.165 0.000 0.635 207 A CB -0.368 18.560 19.000 -0.120 0.000 0.810 207 A HN 0.390 nan 8.150 nan 0.000 0.446 208 D N 0.102 120.435 120.400 -0.111 0.000 2.144 208 D HA -0.093 4.547 4.640 0.001 0.000 0.200 208 D C 1.960 178.217 176.300 -0.070 0.000 0.978 208 D CA 0.921 54.867 54.000 -0.090 0.000 0.833 208 D CB -0.287 40.441 40.800 -0.120 0.000 0.961 208 D HN 0.458 nan 8.370 nan 0.000 0.470 209 L N 0.864 122.047 121.223 -0.066 0.000 2.046 209 L HA -0.155 4.186 4.340 0.001 0.000 0.208 209 L C 2.381 179.312 176.870 0.103 0.000 1.077 209 L CA 1.149 55.998 54.840 0.016 0.000 0.747 209 L CB -0.342 41.812 42.059 0.157 0.000 0.896 209 L HN -0.010 nan 8.230 nan 0.000 0.432 210 E N 0.167 120.455 120.200 0.147 0.000 2.110 210 E HA -0.247 4.104 4.350 0.001 0.000 0.193 210 E C 2.157 178.818 176.600 0.102 0.000 0.988 210 E CA 1.153 57.684 56.400 0.217 0.000 0.804 210 E CB 0.051 29.849 29.700 0.163 0.000 0.745 210 E HN 0.374 nan 8.360 nan 0.000 0.458 211 K N 0.426 120.847 120.400 0.036 0.000 2.103 211 K HA -0.133 4.188 4.320 0.001 0.000 0.207 211 K C 1.959 178.567 176.600 0.014 0.000 1.048 211 K CA 1.093 57.392 56.287 0.020 0.000 0.930 211 K CB -0.040 32.460 32.500 -0.000 0.000 0.716 211 K HN 0.137 nan 8.250 nan 0.000 0.444 212 I N 0.148 120.707 120.570 -0.017 0.000 2.286 212 I HA -0.205 3.966 4.170 0.001 0.000 0.245 212 I C 1.727 177.772 176.117 -0.120 0.000 1.104 212 I CA 1.116 62.388 61.300 -0.045 0.000 1.397 212 I CB 0.002 37.945 38.000 -0.095 0.000 1.072 212 I HN 0.080 nan 8.210 nan 0.000 0.417 213 L N -0.396 120.721 121.223 -0.177 0.000 2.513 213 L HA 0.385 4.726 4.340 0.001 0.000 0.222 213 L C 0.920 177.768 176.870 -0.037 0.000 1.096 213 L CA 0.158 54.813 54.840 -0.308 0.000 0.857 213 L CB -0.009 41.687 42.059 -0.606 0.000 1.026 213 L HN 0.397 nan 8.230 nan 0.000 0.469 214 G N 0.000 108.866 108.800 0.111 0.000 5.446 214 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 214 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 214 G CA 0.000 45.194 45.100 0.157 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925