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 3hpr_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 KVEGKDDGTG 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 R N 1.634 122.018 120.500 -0.194 0.000 2.480 2 R HA 0.865 5.242 4.340 0.061 0.000 0.306 2 R C -1.520 174.717 176.300 -0.104 0.000 0.958 2 R CA -0.568 55.347 56.100 -0.309 0.000 0.861 2 R CB 2.213 32.248 30.300 -0.443 0.000 1.171 2 R HN 0.695 nan 8.270 nan 0.000 0.445 3 I N 3.788 124.325 120.570 -0.054 0.000 2.647 3 I HA 0.454 4.661 4.170 0.061 0.000 0.295 3 I C -0.471 175.664 176.117 0.030 0.000 1.078 3 I CA -0.800 60.507 61.300 0.012 0.000 1.048 3 I CB 2.457 40.457 38.000 -0.001 0.000 1.239 3 I HN 0.408 nan 8.210 nan 0.000 0.421 4 I N 5.954 126.513 120.570 -0.019 0.000 2.404 4 I HA 0.404 4.611 4.170 0.061 0.000 0.293 4 I C -0.693 175.410 176.117 -0.022 0.000 0.992 4 I CA -0.684 60.593 61.300 -0.038 0.000 1.149 4 I CB 1.658 39.530 38.000 -0.214 0.000 1.315 4 I HN 0.252 nan 8.210 nan 0.000 0.446 5 L N 6.594 127.829 121.223 0.021 0.000 2.295 5 L HA 0.491 4.868 4.340 0.061 0.000 0.285 5 L C -0.811 176.079 176.870 0.033 0.000 1.035 5 L CA -0.723 54.154 54.840 0.063 0.000 0.806 5 L CB 1.490 43.529 42.059 -0.033 0.000 1.214 5 L HN 0.346 nan 8.230 nan 0.000 0.426 6 L N 2.406 123.696 121.223 0.112 0.000 2.362 6 L HA 0.964 5.341 4.340 0.061 0.000 0.271 6 L C 0.040 177.019 176.870 0.182 0.000 1.002 6 L CA 0.014 54.930 54.840 0.128 0.000 0.818 6 L CB 1.902 44.039 42.059 0.130 0.000 1.298 6 L HN 0.715 nan 8.230 nan 0.000 0.420 7 G N 1.822 110.714 108.800 0.154 0.000 2.339 7 G HA2 0.540 4.536 3.960 0.061 0.000 0.302 7 G HA3 0.540 4.536 3.960 0.061 0.000 0.302 7 G C -1.331 173.424 174.900 -0.242 0.000 1.425 7 G CA -0.303 44.847 45.100 0.084 0.000 0.899 7 G HN 0.848 nan 8.290 nan 0.000 0.619 8 A N 0.449 122.893 122.820 -0.627 0.000 2.521 8 A HA 0.616 4.973 4.320 0.061 0.000 0.237 8 A C -1.900 175.363 177.584 -0.535 0.000 1.087 8 A CA -0.230 51.116 52.037 -1.150 0.000 0.777 8 A CB -0.604 17.926 19.000 -0.783 0.000 1.035 8 A HN 0.520 nan 8.150 nan 0.000 0.510 9 P HA 0.193 nan 4.420 nan 0.000 0.261 9 P C 0.944 178.159 177.300 -0.141 0.000 1.173 9 P CA 2.052 65.034 63.100 -0.196 0.000 0.760 9 P CB 0.319 31.944 31.700 -0.124 0.000 0.783 10 G N 3.061 111.802 108.800 -0.099 0.000 2.179 10 G HA2 -0.337 3.659 3.960 0.061 0.000 0.260 10 G HA3 -0.337 3.659 3.960 0.061 0.000 0.260 10 G C 1.141 176.006 174.900 -0.059 0.000 0.977 10 G CA 0.364 45.433 45.100 -0.051 0.000 0.641 10 G HN 0.678 nan 8.290 nan 0.000 0.533 11 A N -0.370 122.388 122.820 -0.104 0.000 2.070 11 A HA 0.461 4.818 4.320 0.061 0.000 0.220 11 A C 2.676 180.241 177.584 -0.032 0.000 1.159 11 A CA 2.432 54.434 52.037 -0.059 0.000 0.656 11 A CB -0.400 18.566 19.000 -0.056 0.000 0.800 11 A HN 2.525 nan 8.150 nan 0.000 0.453 12 G N -1.552 107.167 108.800 -0.135 0.000 2.183 12 G HA2 -0.180 3.817 3.960 0.061 0.000 0.168 12 G HA3 -0.180 3.817 3.960 0.061 0.000 0.168 12 G C 0.808 175.484 174.900 -0.375 0.000 1.008 12 G CA 0.482 45.505 45.100 -0.128 0.000 0.677 12 G HN 0.452 nan 8.290 nan 0.000 0.498 13 K N 0.306 120.318 120.400 -0.647 0.000 2.009 13 K HA -0.038 4.319 4.320 0.061 0.000 0.210 13 K C 2.718 179.058 176.600 -0.434 0.000 1.049 13 K CA 1.607 57.367 56.287 -0.879 0.000 0.929 13 K CB -0.379 31.729 32.500 -0.653 0.000 0.714 13 K HN 0.368 nan 8.250 nan 0.000 0.440 14 G N 0.657 109.287 108.800 -0.283 0.000 2.422 14 G HA2 -0.235 3.761 3.960 0.061 0.000 0.218 14 G HA3 -0.235 3.761 3.960 0.061 0.000 0.218 14 G C 1.484 176.245 174.900 -0.232 0.000 1.146 14 G CA 1.280 46.256 45.100 -0.206 0.000 0.769 14 G HN 0.224 nan 8.290 nan 0.000 0.547 15 T N 1.001 115.418 114.554 -0.230 0.000 2.684 15 T HA -0.122 4.264 4.350 0.061 0.000 0.267 15 T C 2.447 176.897 174.700 -0.418 0.000 1.036 15 T CA 1.453 63.383 62.100 -0.284 0.000 1.148 15 T CB -0.136 68.649 68.868 -0.138 0.000 0.863 15 T HN 0.217 nan 8.240 nan 0.000 0.436 16 Q N 0.433 120.130 119.800 -0.172 0.000 2.311 16 Q HA 0.215 4.592 4.340 0.061 0.000 0.203 16 Q C 2.665 178.651 176.000 -0.024 0.000 0.954 16 Q CA 0.907 56.724 55.803 0.024 0.000 0.885 16 Q CB -0.533 28.410 28.738 0.342 0.000 0.963 16 Q HN 0.562 nan 8.270 nan 0.000 0.471 17 A N 1.544 124.302 122.820 -0.103 0.000 1.883 17 A HA -0.245 4.111 4.320 0.061 0.000 0.217 17 A C 2.129 179.666 177.584 -0.079 0.000 1.186 17 A CA 1.377 53.379 52.037 -0.060 0.000 0.624 17 A CB -0.400 18.547 19.000 -0.089 0.000 0.822 17 A HN 0.219 nan 8.150 nan 0.000 0.444 18 Q N -0.863 118.813 119.800 -0.207 0.000 2.062 18 Q HA -0.222 4.154 4.340 0.061 0.000 0.209 18 Q C 1.933 177.867 176.000 -0.110 0.000 0.996 18 Q CA 1.756 57.420 55.803 -0.232 0.000 0.859 18 Q CB -0.721 27.757 28.738 -0.434 0.000 0.920 18 Q HN 0.713 nan 8.270 nan 0.000 0.415 19 F N 0.334 120.301 119.950 0.028 0.000 2.134 19 F HA -0.112 4.451 4.527 0.061 0.000 0.299 19 F C 2.414 178.257 175.800 0.071 0.000 1.097 19 F CA 0.345 58.364 58.000 0.033 0.000 1.264 19 F CB -0.922 38.101 39.000 0.039 0.000 1.001 19 F HN 0.019 nan 8.300 nan 0.000 0.479 20 I N -0.680 120.071 120.570 0.302 0.000 2.226 20 I HA -0.335 3.872 4.170 0.061 0.000 0.245 20 I C 2.574 178.874 176.117 0.304 0.000 1.100 20 I CA 1.316 62.834 61.300 0.362 0.000 1.374 20 I CB -0.389 37.744 38.000 0.221 0.000 1.057 20 I HN 0.178 nan 8.210 nan 0.000 0.413 21 M N 1.145 120.844 119.600 0.166 0.000 2.059 21 M HA -0.260 4.257 4.480 0.061 0.000 0.259 21 M C 2.183 178.540 176.300 0.095 0.000 1.072 21 M CA 2.153 57.523 55.300 0.116 0.000 1.117 21 M CB -0.237 32.400 32.600 0.061 0.000 1.320 21 M HN 0.245 nan 8.290 nan 0.000 0.408 22 E N -0.858 119.391 120.200 0.083 0.000 2.516 22 E HA -0.136 4.251 4.350 0.061 0.000 0.199 22 E C 1.606 178.208 176.600 0.004 0.000 1.069 22 E CA 0.477 56.909 56.400 0.053 0.000 0.876 22 E CB 0.004 29.748 29.700 0.074 0.000 0.843 22 E HN 0.404 nan 8.360 nan 0.000 0.530 23 K N 0.062 120.442 120.400 -0.035 0.000 2.325 23 K HA 0.064 4.421 4.320 0.061 0.000 0.203 23 K C 0.609 176.978 176.600 -0.385 0.000 1.128 23 K CA 0.488 56.614 56.287 -0.268 0.000 0.931 23 K CB 0.248 32.488 32.500 -0.432 0.000 1.125 23 K HN 0.196 nan 8.250 nan 0.000 0.487 24 Y N 0.299 120.613 120.300 0.022 0.000 2.485 24 Y HA 0.249 4.837 4.550 0.065 0.000 0.260 24 Y C 0.955 176.866 175.900 0.017 0.000 1.173 24 Y CA 0.226 58.333 58.100 0.012 0.000 1.252 24 Y CB 0.554 39.014 38.460 0.000 0.000 1.123 24 Y HN 0.285 nan 8.280 nan 0.000 0.524 25 G N 2.079 110.947 108.800 0.113 0.000 2.323 25 G HA2 -0.306 3.691 3.960 0.061 0.000 0.292 25 G HA3 -0.306 3.691 3.960 0.061 0.000 0.292 25 G C 0.022 174.979 174.900 0.094 0.000 1.040 25 G CA 0.676 45.825 45.100 0.083 0.000 0.942 25 G HN 0.559 nan 8.290 nan 0.000 0.506 26 I N -2.908 117.730 120.570 0.114 0.000 2.603 26 I HA 0.794 5.000 4.170 0.061 0.000 0.300 26 I C -2.430 173.751 176.117 0.106 0.000 1.017 26 I CA -3.496 57.868 61.300 0.106 0.000 1.098 26 I CB 2.216 40.273 38.000 0.095 0.000 1.279 26 I HN -0.133 nan 8.210 nan 0.000 0.437 27 P HA 0.136 nan 4.420 nan 0.000 0.278 27 P C -1.367 175.989 177.300 0.094 0.000 1.238 27 P CA -0.313 62.840 63.100 0.089 0.000 0.794 27 P CB 0.649 32.396 31.700 0.079 0.000 0.955 28 Q N 2.532 122.362 119.800 0.050 0.000 2.294 28 Q HA 0.261 4.638 4.340 0.061 0.000 0.257 28 Q C -0.858 175.146 176.000 0.007 0.000 0.955 28 Q CA -0.399 55.425 55.803 0.034 0.000 0.936 28 Q CB 0.289 29.027 28.738 0.001 0.000 1.188 28 Q HN 0.297 nan 8.270 nan 0.000 0.420 29 I N 3.870 124.445 120.570 0.008 0.000 2.310 29 I HA 0.125 4.332 4.170 0.061 0.000 0.287 29 I C -0.118 175.976 176.117 -0.039 0.000 1.073 29 I CA -0.055 61.211 61.300 -0.057 0.000 1.216 29 I CB 0.425 38.342 38.000 -0.138 0.000 1.415 29 I HN 0.468 nan 8.210 nan 0.000 0.480 30 S N 4.139 119.812 115.700 -0.045 0.000 2.461 30 S HA 0.258 4.764 4.470 0.061 0.000 0.322 30 S C 1.433 176.012 174.600 -0.035 0.000 1.063 30 S CA -0.375 57.806 58.200 -0.030 0.000 1.120 30 S CB 0.591 63.768 63.200 -0.037 0.000 0.968 30 S HN 0.731 nan 8.310 nan 0.000 0.467 31 T N 2.998 117.547 114.554 -0.009 0.000 2.759 31 T HA -0.056 4.331 4.350 0.061 0.000 0.269 31 T C 2.034 176.733 174.700 -0.002 0.000 1.042 31 T CA 1.415 63.513 62.100 -0.003 0.000 1.140 31 T CB -1.018 67.898 68.868 0.080 0.000 0.864 31 T HN 0.687 nan 8.240 nan 0.000 0.455 32 G N 1.650 110.451 108.800 0.001 0.000 2.421 32 G HA2 -0.207 3.789 3.960 0.061 0.000 0.216 32 G HA3 -0.207 3.789 3.960 0.061 0.000 0.216 32 G C 1.372 176.259 174.900 -0.022 0.000 1.171 32 G CA 0.972 46.067 45.100 -0.008 0.000 0.775 32 G HN 0.431 nan 8.290 nan 0.000 0.543 33 D N 0.462 120.843 120.400 -0.031 0.000 2.097 33 D HA -0.064 4.613 4.640 0.061 0.000 0.195 33 D C 2.704 178.979 176.300 -0.041 0.000 0.989 33 D CA 0.825 54.801 54.000 -0.040 0.000 0.827 33 D CB -0.296 40.476 40.800 -0.046 0.000 0.966 33 D HN 0.314 nan 8.370 nan 0.000 0.456 34 M N -0.060 119.514 119.600 -0.044 0.000 2.108 34 M HA -0.131 4.386 4.480 0.061 0.000 0.261 34 M C 2.317 178.593 176.300 -0.039 0.000 1.066 34 M CA 1.122 56.393 55.300 -0.049 0.000 1.107 34 M CB -0.245 32.316 32.600 -0.066 0.000 1.356 34 M HN -0.010 nan 8.290 nan 0.000 0.406 35 L N -0.577 120.628 121.223 -0.029 0.000 2.056 35 L HA -0.165 4.211 4.340 0.061 0.000 0.207 35 L C 2.682 179.539 176.870 -0.021 0.000 1.078 35 L CA 1.268 56.096 54.840 -0.021 0.000 0.749 35 L CB -0.526 41.528 42.059 -0.008 0.000 0.901 35 L HN 0.235 nan 8.230 nan 0.000 0.433 36 R N -0.113 120.373 120.500 -0.023 0.000 2.091 36 R HA -0.177 4.199 4.340 0.061 0.000 0.238 36 R C 2.404 178.686 176.300 -0.030 0.000 1.136 36 R CA 1.438 57.524 56.100 -0.025 0.000 0.959 36 R CB -0.564 29.720 30.300 -0.027 0.000 0.856 36 R HN 0.371 nan 8.270 nan 0.000 0.437 37 A N 1.203 124.001 122.820 -0.036 0.000 1.902 37 A HA -0.121 4.235 4.320 0.061 0.000 0.217 37 A C 2.379 179.944 177.584 -0.032 0.000 1.181 37 A CA 1.700 53.714 52.037 -0.039 0.000 0.623 37 A CB -0.633 18.341 19.000 -0.044 0.000 0.818 37 A HN 0.411 nan 8.150 nan 0.000 0.443 38 A N -0.584 122.218 122.820 -0.030 0.000 1.902 38 A HA -0.008 4.349 4.320 0.061 0.000 0.217 38 A C 2.226 179.797 177.584 -0.021 0.000 1.181 38 A CA 1.793 53.814 52.037 -0.026 0.000 0.623 38 A CB -0.957 18.027 19.000 -0.026 0.000 0.818 38 A HN 0.399 nan 8.150 nan 0.000 0.443 39 V N 0.207 120.109 119.914 -0.020 0.000 2.343 39 V HA -0.275 3.882 4.120 0.061 0.000 0.247 39 V C 2.546 178.630 176.094 -0.017 0.000 1.051 39 V CA 2.442 64.733 62.300 -0.016 0.000 1.036 39 V CB -0.645 31.169 31.823 -0.014 0.000 0.654 39 V HN 0.711 nan 8.190 nan 0.000 0.451 40 K N 0.803 121.191 120.400 -0.021 0.000 2.057 40 K HA -0.162 4.195 4.320 0.061 0.000 0.206 40 K C 2.141 178.729 176.600 -0.020 0.000 1.050 40 K CA 1.792 58.066 56.287 -0.022 0.000 0.935 40 K CB -0.192 32.291 32.500 -0.029 0.000 0.715 40 K HN 0.602 nan 8.250 nan 0.000 0.439 41 S N -1.050 114.637 115.700 -0.021 0.000 2.575 41 S HA 0.147 4.654 4.470 0.061 0.000 0.215 41 S C 1.073 175.663 174.600 -0.016 0.000 0.966 41 S CA 0.261 58.449 58.200 -0.019 0.000 0.911 41 S CB 0.337 63.524 63.200 -0.021 0.000 0.780 41 S HN 0.509 nan 8.310 nan 0.000 0.514 42 G N 1.388 110.179 108.800 -0.016 0.000 2.273 42 G HA2 -0.251 3.746 3.960 0.061 0.000 0.280 42 G HA3 -0.251 3.746 3.960 0.061 0.000 0.280 42 G C -0.031 174.860 174.900 -0.014 0.000 1.047 42 G CA 0.247 45.339 45.100 -0.013 0.000 0.869 42 G HN 0.656 nan 8.290 nan 0.000 0.502 43 S N -0.357 115.333 115.700 -0.017 0.000 2.531 43 S HA 0.327 4.834 4.470 0.061 0.000 0.279 43 S C 1.342 175.932 174.600 -0.016 0.000 1.305 43 S CA 0.347 58.536 58.200 -0.017 0.000 1.058 43 S CB 1.659 64.846 63.200 -0.022 0.000 0.899 43 S HN 0.585 nan 8.310 nan 0.000 0.493 44 E N 2.225 122.416 120.200 -0.015 0.000 2.130 44 E HA -0.181 4.206 4.350 0.061 0.000 0.196 44 E C 0.532 177.124 176.600 -0.014 0.000 0.998 44 E CA 1.010 57.403 56.400 -0.013 0.000 0.806 44 E CB -0.076 29.617 29.700 -0.012 0.000 0.738 44 E HN 0.496 nan 8.360 nan 0.000 0.459 45 L N 0.183 121.395 121.223 -0.018 0.000 2.387 45 L HA 0.417 4.793 4.340 0.061 0.000 0.267 45 L C 0.750 177.607 176.870 -0.022 0.000 1.197 45 L CA 0.969 55.797 54.840 -0.021 0.000 1.070 45 L CB 0.349 42.392 42.059 -0.027 0.000 1.349 45 L HN 0.294 nan 8.230 nan 0.000 0.422 46 G N 2.664 111.454 108.800 -0.017 0.000 2.421 46 G HA2 -0.241 3.756 3.960 0.061 0.000 0.188 46 G HA3 -0.241 3.756 3.960 0.061 0.000 0.188 46 G C 1.078 175.971 174.900 -0.013 0.000 1.001 46 G CA 0.137 45.227 45.100 -0.016 0.000 0.693 46 G HN 0.617 nan 8.290 nan 0.000 0.479 47 K N 0.522 120.914 120.400 -0.013 0.000 2.281 47 K HA -0.078 4.279 4.320 0.061 0.000 0.203 47 K C 1.892 178.487 176.600 -0.007 0.000 1.046 47 K CA 1.820 58.101 56.287 -0.011 0.000 0.938 47 K CB -0.182 32.311 32.500 -0.010 0.000 0.737 47 K HN 0.361 nan 8.250 nan 0.000 0.458 48 Q N 0.803 120.600 119.800 -0.006 0.000 2.368 48 Q HA -0.019 4.358 4.340 0.061 0.000 0.210 48 Q C 1.972 177.971 176.000 -0.001 0.000 0.982 48 Q CA 1.497 57.298 55.803 -0.003 0.000 0.884 48 Q CB -0.218 28.519 28.738 -0.002 0.000 0.933 48 Q HN 0.567 nan 8.270 nan 0.000 0.460 49 A N 0.481 123.300 122.820 -0.001 0.000 2.167 49 A HA -0.116 4.241 4.320 0.061 0.000 0.214 49 A C 1.877 179.461 177.584 0.001 0.000 1.151 49 A CA 0.788 52.826 52.037 0.001 0.000 0.735 49 A CB -0.307 18.693 19.000 0.001 0.000 0.802 49 A HN 0.258 nan 8.150 nan 0.000 0.467 50 K N 0.231 120.630 120.400 -0.002 0.000 2.015 50 K HA -0.263 4.094 4.320 0.061 0.000 0.216 50 K C 1.136 177.736 176.600 0.000 0.000 1.052 50 K CA 2.158 58.443 56.287 -0.002 0.000 0.937 50 K CB -0.256 32.242 32.500 -0.004 0.000 0.719 50 K HN 0.358 nan 8.250 nan 0.000 0.446 51 D N 0.416 120.817 120.400 0.001 0.000 2.149 51 D HA -0.083 4.594 4.640 0.061 0.000 0.201 51 D C 1.980 178.283 176.300 0.005 0.000 0.972 51 D CA 0.956 54.957 54.000 0.002 0.000 0.835 51 D CB -0.115 40.687 40.800 0.002 0.000 0.966 51 D HN 0.324 nan 8.370 nan 0.000 0.476 52 I N 0.388 120.961 120.570 0.006 0.000 2.179 52 I HA -0.263 3.944 4.170 0.061 0.000 0.242 52 I C 2.462 178.584 176.117 0.010 0.000 1.088 52 I CA 0.957 62.262 61.300 0.008 0.000 1.357 52 I CB -0.272 37.733 38.000 0.009 0.000 1.051 52 I HN -0.030 nan 8.210 nan 0.000 0.409 53 M N 0.030 119.635 119.600 0.008 0.000 2.159 53 M HA -0.219 4.298 4.480 0.061 0.000 0.263 53 M C 1.809 178.113 176.300 0.008 0.000 1.063 53 M CA 1.595 56.900 55.300 0.008 0.000 1.110 53 M CB -0.571 32.032 32.600 0.005 0.000 1.374 53 M HN 0.196 nan 8.290 nan 0.000 0.411 54 D N 0.581 120.984 120.400 0.006 0.000 2.182 54 D HA -0.086 4.591 4.640 0.061 0.000 0.201 54 D C 1.692 177.998 176.300 0.008 0.000 0.986 54 D CA 1.404 55.408 54.000 0.006 0.000 0.847 54 D CB 0.056 40.858 40.800 0.004 0.000 0.942 54 D HN 0.344 nan 8.370 nan 0.000 0.467 55 A N -0.485 122.341 122.820 0.010 0.000 2.238 55 A HA 0.370 4.727 4.320 0.061 0.000 0.208 55 A C 1.718 179.312 177.584 0.016 0.000 1.177 55 A CA 1.087 53.131 52.037 0.012 0.000 0.804 55 A CB -0.112 18.895 19.000 0.012 0.000 0.823 55 A HN 0.241 nan 8.150 nan 0.000 0.482 56 G N -0.525 108.285 108.800 0.017 0.000 2.143 56 G HA2 -0.269 3.728 3.960 0.061 0.000 0.248 56 G HA3 -0.269 3.728 3.960 0.061 0.000 0.248 56 G C 0.180 175.096 174.900 0.027 0.000 0.991 56 G CA 0.736 45.849 45.100 0.022 0.000 0.689 56 G HN 0.608 nan 8.290 nan 0.000 0.522 57 K N -0.572 119.842 120.400 0.023 0.000 2.106 57 K HA 0.700 5.057 4.320 0.061 0.000 0.246 57 K C 0.769 177.383 176.600 0.023 0.000 0.987 57 K CA -0.925 55.376 56.287 0.023 0.000 0.904 57 K CB 1.227 33.738 32.500 0.018 0.000 1.071 57 K HN 0.123 nan 8.250 nan 0.000 0.453 58 L N 1.832 123.069 121.223 0.022 0.000 2.397 58 L HA 0.149 4.526 4.340 0.061 0.000 0.271 58 L C 0.083 176.964 176.870 0.019 0.000 1.148 58 L CA -0.675 54.178 54.840 0.022 0.000 0.825 58 L CB 0.861 42.930 42.059 0.016 0.000 1.117 58 L HN 0.294 nan 8.230 nan 0.000 0.456 59 V N 1.237 121.166 119.914 0.024 0.000 2.924 59 V HA 0.046 4.202 4.120 0.061 0.000 0.305 59 V C 0.793 176.902 176.094 0.025 0.000 1.073 59 V CA -0.597 61.716 62.300 0.023 0.000 1.098 59 V CB 1.434 33.273 31.823 0.026 0.000 1.000 59 V HN 0.937 nan 8.190 nan 0.000 0.484 60 T N 0.296 114.863 114.554 0.021 0.000 2.934 60 T HA -0.031 4.356 4.350 0.061 0.000 0.306 60 T C 0.827 175.547 174.700 0.034 0.000 1.042 60 T CA -0.264 61.848 62.100 0.021 0.000 1.145 60 T CB 0.272 69.150 68.868 0.016 0.000 0.982 60 T HN 0.685 nan 8.240 nan 0.000 0.544 61 D N 1.656 122.074 120.400 0.030 0.000 2.133 61 D HA -0.160 4.517 4.640 0.061 0.000 0.195 61 D C 1.750 178.090 176.300 0.067 0.000 0.997 61 D CA 1.679 55.709 54.000 0.050 0.000 0.840 61 D CB -0.196 40.617 40.800 0.022 0.000 0.947 61 D HN 0.909 nan 8.370 nan 0.000 0.452 62 E N -0.109 120.115 120.200 0.041 0.000 2.049 62 E HA -0.202 4.185 4.350 0.061 0.000 0.198 62 E C 2.152 178.771 176.600 0.031 0.000 1.007 62 E CA 0.665 57.086 56.400 0.034 0.000 0.809 62 E CB -0.112 29.600 29.700 0.020 0.000 0.749 62 E HN 0.056 nan 8.360 nan 0.000 0.450 63 L N 0.421 121.660 121.223 0.027 0.000 1.994 63 L HA -0.173 4.204 4.340 0.061 0.000 0.208 63 L C 2.546 179.426 176.870 0.016 0.000 1.071 63 L CA 1.874 56.723 54.840 0.016 0.000 0.745 63 L CB -0.637 41.430 42.059 0.013 0.000 0.892 63 L HN 0.264 nan 8.230 nan 0.000 0.431 64 V N -3.119 116.825 119.914 0.051 0.000 2.548 64 V HA -0.178 3.978 4.120 0.061 0.000 0.249 64 V C 2.395 178.497 176.094 0.014 0.000 1.055 64 V CA 1.662 63.997 62.300 0.059 0.000 1.065 64 V CB -0.912 31.013 31.823 0.171 0.000 0.681 64 V HN 0.403 nan 8.190 nan 0.000 0.462 65 I N 1.379 122.009 120.570 0.099 0.000 2.226 65 I HA -0.181 4.026 4.170 0.061 0.000 0.245 65 I C 2.957 179.039 176.117 -0.057 0.000 1.100 65 I CA 1.700 63.035 61.300 0.058 0.000 1.374 65 I CB -0.625 37.451 38.000 0.127 0.000 1.057 65 I HN 0.375 nan 8.210 nan 0.000 0.413 66 A N 0.774 123.574 122.820 -0.034 0.000 1.877 66 A HA -0.183 4.174 4.320 0.061 0.000 0.216 66 A C 2.312 179.841 177.584 -0.091 0.000 1.186 66 A CA 1.457 53.464 52.037 -0.050 0.000 0.620 66 A CB -0.892 18.091 19.000 -0.029 0.000 0.822 66 A HN 0.381 nan 8.150 nan 0.000 0.443 67 L N -0.586 120.574 121.223 -0.104 0.000 2.083 67 L HA -0.172 4.205 4.340 0.061 0.000 0.209 67 L C 2.526 179.274 176.870 -0.203 0.000 1.083 67 L CA 1.135 55.897 54.840 -0.130 0.000 0.752 67 L CB -0.383 41.607 42.059 -0.115 0.000 0.899 67 L HN 0.281 nan 8.230 nan 0.000 0.433 68 V N -0.354 119.373 119.914 -0.312 0.000 2.323 68 V HA -0.265 3.892 4.120 0.061 0.000 0.244 68 V C 2.476 178.374 176.094 -0.327 0.000 1.041 68 V CA 1.620 63.655 62.300 -0.440 0.000 1.025 68 V CB -0.463 30.845 31.823 -0.859 0.000 0.656 68 V HN 0.422 nan 8.190 nan 0.000 0.451 69 K N 0.458 120.714 120.400 -0.240 0.000 2.015 69 K HA -0.325 4.032 4.320 0.061 0.000 0.216 69 K C 2.259 178.777 176.600 -0.136 0.000 1.052 69 K CA 2.503 58.699 56.287 -0.152 0.000 0.937 69 K CB -0.296 32.150 32.500 -0.090 0.000 0.719 69 K HN 0.573 nan 8.250 nan 0.000 0.446 70 E N -0.033 120.093 120.200 -0.123 0.000 2.110 70 E HA -0.262 4.125 4.350 0.061 0.000 0.193 70 E C 2.135 178.667 176.600 -0.113 0.000 0.988 70 E CA 1.189 57.530 56.400 -0.098 0.000 0.804 70 E CB -0.009 29.642 29.700 -0.082 0.000 0.745 70 E HN 0.160 nan 8.360 nan 0.000 0.458 71 R N 0.417 120.824 120.500 -0.155 0.000 2.073 71 R HA -0.045 4.332 4.340 0.061 0.000 0.229 71 R C 2.015 178.202 176.300 -0.189 0.000 1.120 71 R CA 1.031 57.034 56.100 -0.162 0.000 0.967 71 R CB -0.522 29.661 30.300 -0.194 0.000 0.862 71 R HN 0.194 nan 8.270 nan 0.000 0.436 72 I N 0.877 121.288 120.570 -0.265 0.000 3.001 72 I HA 0.015 4.222 4.170 0.061 0.000 0.268 72 I C 1.570 177.598 176.117 -0.148 0.000 1.267 72 I CA 0.961 62.064 61.300 -0.330 0.000 1.472 72 I CB -0.284 37.439 38.000 -0.461 0.000 1.089 72 I HN 0.303 nan 8.210 nan 0.000 0.468 73 A N -0.858 121.901 122.820 -0.102 0.000 2.208 73 A HA 0.049 4.406 4.320 0.061 0.000 0.209 73 A C 1.195 178.763 177.584 -0.028 0.000 1.161 73 A CA 0.011 52.019 52.037 -0.047 0.000 0.782 73 A CB -0.364 18.610 19.000 -0.043 0.000 0.816 73 A HN 0.392 nan 8.150 nan 0.000 0.477 74 Q N -0.323 119.453 119.800 -0.039 0.000 2.340 74 Q HA 0.145 4.522 4.340 0.061 0.000 0.249 74 Q C 0.765 176.767 176.000 0.004 0.000 0.957 74 Q CA -0.175 55.615 55.803 -0.020 0.000 0.882 74 Q CB 0.827 29.546 28.738 -0.031 0.000 1.235 74 Q HN 0.452 nan 8.270 nan 0.000 0.439 75 E N 2.143 122.349 120.200 0.010 0.000 2.147 75 E HA -0.279 4.108 4.350 0.061 0.000 0.199 75 E C 1.136 177.757 176.600 0.036 0.000 1.005 75 E CA 2.225 58.638 56.400 0.022 0.000 0.810 75 E CB -0.017 29.693 29.700 0.017 0.000 0.736 75 E HN 0.736 nan 8.360 nan 0.000 0.460 76 D N -1.078 119.342 120.400 0.032 0.000 2.378 76 D HA -0.112 4.565 4.640 0.061 0.000 0.222 76 D C 0.993 177.343 176.300 0.082 0.000 0.980 76 D CA 0.538 54.566 54.000 0.047 0.000 0.907 76 D CB -0.689 40.132 40.800 0.034 0.000 0.899 76 D HN 0.273 nan 8.370 nan 0.000 0.527 77 C N -0.033 119.327 119.300 0.100 0.000 2.906 77 C HA 0.318 4.815 4.460 0.061 0.000 0.274 77 C C 2.352 177.481 174.990 0.232 0.000 1.257 77 C CA -0.621 58.526 59.018 0.215 0.000 1.695 77 C CB -0.748 27.088 27.740 0.160 0.000 1.958 77 C HN 0.301 nan 8.230 nan 0.000 0.619 78 R N 1.781 122.358 120.500 0.128 0.000 2.091 78 R HA -0.081 4.296 4.340 0.061 0.000 0.238 78 R C 0.597 176.945 176.300 0.080 0.000 1.136 78 R CA 1.024 57.184 56.100 0.099 0.000 0.959 78 R CB -0.132 30.206 30.300 0.063 0.000 0.856 78 R HN 0.534 nan 8.270 nan 0.000 0.437 79 N N 0.058 118.798 118.700 0.067 0.000 2.451 79 N HA 0.158 4.935 4.740 0.061 0.000 0.264 79 N C -0.085 175.425 175.510 0.000 0.000 1.167 79 N CA 0.570 53.638 53.050 0.031 0.000 0.898 79 N CB 1.334 39.840 38.487 0.032 0.000 1.176 79 N HN 0.334 nan 8.380 nan 0.000 0.507 80 G N 0.848 109.634 108.800 -0.024 0.000 2.479 80 G HA2 0.144 4.140 3.960 0.061 0.000 0.686 80 G HA3 0.144 4.140 3.960 0.061 0.000 0.686 80 G C -1.289 173.587 174.900 -0.041 0.000 1.295 80 G CA -0.879 44.097 45.100 -0.206 0.000 0.922 80 G HN 0.201 nan 8.290 nan 0.000 0.582 81 F N -2.718 117.249 119.950 0.027 0.000 2.878 81 F HA 0.734 5.291 4.527 0.049 0.000 0.322 81 F C -1.621 174.193 175.800 0.022 0.000 1.154 81 F CA -1.441 56.572 58.000 0.021 0.000 0.896 81 F CB 1.034 40.040 39.000 0.010 0.000 1.313 81 F HN 1.060 nan 8.300 nan 0.000 0.451 82 L N 2.812 124.230 121.223 0.326 0.000 2.319 82 L HA 0.680 5.057 4.340 0.061 0.000 0.281 82 L C -1.464 175.536 176.870 0.217 0.000 1.005 82 L CA -0.768 54.191 54.840 0.198 0.000 0.828 82 L CB 1.380 43.505 42.059 0.109 0.000 1.227 82 L HN 0.699 nan 8.230 nan 0.000 0.415 83 L N 4.723 126.083 121.223 0.228 0.000 2.260 83 L HA 0.408 4.785 4.340 0.061 0.000 0.289 83 L C -0.632 176.309 176.870 0.117 0.000 1.057 83 L CA -0.309 54.647 54.840 0.193 0.000 0.811 83 L CB 1.107 43.339 42.059 0.287 0.000 1.184 83 L HN 0.583 nan 8.230 nan 0.000 0.429 84 D N 2.996 123.444 120.400 0.079 0.000 2.446 84 D HA 0.459 5.136 4.640 0.061 0.000 0.251 84 D C 0.715 177.033 176.300 0.030 0.000 1.137 84 D CA 0.191 54.202 54.000 0.018 0.000 0.890 84 D CB 1.169 41.954 40.800 -0.025 0.000 1.071 84 D HN 0.681 nan 8.370 nan 0.000 0.528 85 G N 2.757 111.582 108.800 0.041 0.000 2.176 85 G HA2 -0.190 3.807 3.960 0.061 0.000 0.232 85 G HA3 -0.190 3.807 3.960 0.061 0.000 0.232 85 G C -0.147 174.841 174.900 0.148 0.000 0.986 85 G CA 0.000 45.137 45.100 0.060 0.000 0.643 85 G HN 0.498 nan 8.290 nan 0.000 0.522 86 F N 2.006 121.956 119.950 -0.000 0.000 2.591 86 F HA 0.689 5.246 4.527 0.050 0.000 0.309 86 F C -2.372 173.447 175.800 0.031 0.000 1.098 86 F CA -2.153 55.855 58.000 0.012 0.000 0.937 86 F CB 2.354 41.352 39.000 -0.002 0.000 1.250 86 F HN -0.055 nan 8.300 nan 0.000 0.447 87 P HA 0.262 nan 4.420 nan 0.000 0.272 87 P C -0.621 176.438 177.300 -0.402 0.000 1.240 87 P CA -0.076 62.403 63.100 -1.035 0.000 0.791 87 P CB 1.348 32.635 31.700 -0.688 0.000 0.978 88 R N -0.685 119.596 120.500 -0.366 0.000 2.469 88 R HA 0.209 4.586 4.340 0.061 0.000 0.250 88 R C 0.188 176.397 176.300 -0.152 0.000 0.909 88 R CA 0.566 56.575 56.100 -0.151 0.000 1.050 88 R CB 0.023 30.284 30.300 -0.066 0.000 1.256 88 R HN 0.715 nan 8.270 nan 0.000 0.550 89 T N -3.682 110.742 114.554 -0.217 0.000 2.816 89 T HA 0.302 4.689 4.350 0.061 0.000 0.299 89 T C 0.907 175.445 174.700 -0.270 0.000 1.230 89 T CA -0.863 61.121 62.100 -0.193 0.000 1.007 89 T CB 0.771 69.558 68.868 -0.135 0.000 1.289 89 T HN -0.223 nan 8.240 nan 0.000 0.508 90 I N 0.760 121.176 120.570 -0.257 0.000 2.163 90 I HA 0.005 4.212 4.170 0.061 0.000 0.243 90 I C -0.744 175.207 176.117 -0.275 0.000 1.085 90 I CA 0.712 61.803 61.300 -0.347 0.000 1.347 90 I CB -2.556 35.323 38.000 -0.200 0.000 1.044 90 I HN 0.535 nan 8.210 nan 0.000 0.408 91 P HA -0.161 nan 4.420 nan 0.000 0.218 91 P C 1.787 179.023 177.300 -0.107 0.000 1.148 91 P CA 1.398 64.439 63.100 -0.099 0.000 0.822 91 P CB -0.066 31.599 31.700 -0.057 0.000 0.784 92 Q N -0.749 118.948 119.800 -0.171 0.000 2.084 92 Q HA -0.126 4.250 4.340 0.061 0.000 0.202 92 Q C 2.262 178.119 176.000 -0.238 0.000 0.978 92 Q CA 1.641 57.310 55.803 -0.222 0.000 0.844 92 Q CB -0.745 27.713 28.738 -0.467 0.000 0.898 92 Q HN 0.167 nan 8.270 nan 0.000 0.426 93 A N 1.552 124.176 122.820 -0.327 0.000 1.883 93 A HA -0.248 4.109 4.320 0.061 0.000 0.217 93 A C 1.649 179.180 177.584 -0.088 0.000 1.186 93 A CA 1.903 53.770 52.037 -0.283 0.000 0.624 93 A CB -0.559 17.911 19.000 -0.883 0.000 0.822 93 A HN 0.258 nan 8.150 nan 0.000 0.444 94 D N 0.031 120.371 120.400 -0.101 0.000 2.149 94 D HA -0.078 4.599 4.640 0.061 0.000 0.198 94 D C 2.211 178.550 176.300 0.064 0.000 0.990 94 D CA 1.515 55.540 54.000 0.041 0.000 0.839 94 D CB -0.441 40.374 40.800 0.025 0.000 0.948 94 D HN 0.440 nan 8.370 nan 0.000 0.460 95 A N 0.531 123.383 122.820 0.053 0.000 1.933 95 A HA -0.162 4.195 4.320 0.061 0.000 0.218 95 A C 2.275 179.934 177.584 0.126 0.000 1.175 95 A CA 1.285 53.375 52.037 0.089 0.000 0.628 95 A CB -0.522 18.542 19.000 0.108 0.000 0.814 95 A HN 0.158 nan 8.150 nan 0.000 0.444 96 M N -1.076 118.623 119.600 0.164 0.000 2.117 96 M HA -0.161 4.356 4.480 0.061 0.000 0.262 96 M C 2.287 178.688 176.300 0.168 0.000 1.065 96 M CA 1.992 57.415 55.300 0.205 0.000 1.114 96 M CB -0.259 32.503 32.600 0.271 0.000 1.361 96 M HN 0.414 nan 8.290 nan 0.000 0.408 97 K N 0.115 120.609 120.400 0.157 0.000 2.057 97 K HA -0.149 4.208 4.320 0.061 0.000 0.206 97 K C 1.886 178.545 176.600 0.099 0.000 1.050 97 K CA 1.119 57.488 56.287 0.137 0.000 0.935 97 K CB 0.134 32.721 32.500 0.145 0.000 0.715 97 K HN 0.163 nan 8.250 nan 0.000 0.439 98 E N 0.049 120.302 120.200 0.088 0.000 2.110 98 E HA -0.156 4.230 4.350 0.061 0.000 0.193 98 E C 1.592 178.232 176.600 0.066 0.000 0.988 98 E CA 1.180 57.620 56.400 0.067 0.000 0.804 98 E CB -0.091 29.644 29.700 0.057 0.000 0.745 98 E HN 0.373 nan 8.360 nan 0.000 0.458 99 A N -0.106 122.762 122.820 0.081 0.000 2.251 99 A HA 0.319 4.676 4.320 0.061 0.000 0.209 99 A C 1.520 179.153 177.584 0.082 0.000 1.187 99 A CA 0.876 52.958 52.037 0.075 0.000 0.823 99 A CB -0.196 18.851 19.000 0.078 0.000 0.846 99 A HN 0.242 nan 8.150 nan 0.000 0.486 100 G N -0.479 108.374 108.800 0.088 0.000 2.160 100 G HA2 -0.219 3.778 3.960 0.061 0.000 0.244 100 G HA3 -0.219 3.778 3.960 0.061 0.000 0.244 100 G C 0.037 175.002 174.900 0.108 0.000 1.022 100 G CA 0.279 45.430 45.100 0.085 0.000 0.741 100 G HN 0.550 nan 8.290 nan 0.000 0.508 101 I N 2.350 123.005 120.570 0.142 0.000 2.257 101 I HA 0.182 4.389 4.170 0.061 0.000 0.290 101 I C 0.681 176.905 176.117 0.179 0.000 1.137 101 I CA -0.948 60.464 61.300 0.187 0.000 1.255 101 I CB -0.086 38.062 38.000 0.248 0.000 1.485 101 I HN 0.363 nan 8.210 nan 0.000 0.534 102 N N 6.209 124.984 118.700 0.124 0.000 2.445 102 N HA 0.444 5.221 4.740 0.061 0.000 0.264 102 N C -0.404 175.145 175.510 0.066 0.000 1.227 102 N CA -0.407 52.706 53.050 0.105 0.000 0.963 102 N CB 1.927 40.453 38.487 0.064 0.000 1.188 102 N HN 0.256 nan 8.380 nan 0.000 0.491 103 V N -3.880 116.063 119.914 0.049 0.000 3.078 103 V HA 0.434 4.591 4.120 0.061 0.000 0.311 103 V C -0.063 175.999 176.094 -0.054 0.000 1.138 103 V CA -0.765 61.523 62.300 -0.019 0.000 1.007 103 V CB 2.155 33.972 31.823 -0.011 0.000 1.045 103 V HN 0.607 nan 8.190 nan 0.000 0.432 104 D N 0.127 120.473 120.400 -0.090 0.000 2.216 104 D HA 0.128 4.805 4.640 0.061 0.000 0.208 104 D C -0.475 175.605 176.300 -0.367 0.000 0.960 104 D CA 1.824 55.708 54.000 -0.195 0.000 0.861 104 D CB 0.320 41.040 40.800 -0.132 0.000 0.985 104 D HN 0.646 nan 8.370 nan 0.000 0.493 105 Y N -0.039 120.204 120.300 -0.094 0.000 2.406 105 Y HA 0.369 4.958 4.550 0.065 0.000 0.340 105 Y C -0.425 175.384 175.900 -0.152 0.000 0.975 105 Y CA -0.883 57.151 58.100 -0.109 0.000 1.056 105 Y CB 2.428 40.811 38.460 -0.128 0.000 1.210 105 Y HN -0.399 nan 8.280 nan 0.000 0.448 106 V N 5.479 125.360 119.914 -0.056 0.000 2.384 106 V HA 0.423 4.579 4.120 0.061 0.000 0.287 106 V C -0.562 175.319 176.094 -0.355 0.000 1.020 106 V CA -0.755 61.399 62.300 -0.242 0.000 0.850 106 V CB 1.290 32.916 31.823 -0.330 0.000 0.987 106 V HN 0.553 nan 8.190 nan 0.000 0.436 107 L N 4.715 125.807 121.223 -0.219 0.000 2.298 107 L HA 0.558 4.935 4.340 0.061 0.000 0.284 107 L C 0.165 176.971 176.870 -0.107 0.000 1.013 107 L CA -0.239 54.479 54.840 -0.204 0.000 0.824 107 L CB 1.656 43.663 42.059 -0.087 0.000 1.221 107 L HN 0.636 nan 8.230 nan 0.000 0.418 108 E N 3.427 123.492 120.200 -0.225 0.000 2.167 108 E HA 0.298 4.684 4.350 0.061 0.000 0.284 108 E C -1.370 175.245 176.600 0.024 0.000 1.016 108 E CA -0.723 55.684 56.400 0.012 0.000 0.817 108 E CB 0.791 30.535 29.700 0.074 0.000 1.080 108 E HN 0.292 nan 8.360 nan 0.000 0.397 109 F N 3.562 123.505 119.950 -0.013 0.000 2.350 109 F HA 0.189 4.751 4.527 0.059 0.000 0.365 109 F C 0.311 176.110 175.800 -0.002 0.000 1.122 109 F CA -0.918 57.074 58.000 -0.013 0.000 1.139 109 F CB 0.775 39.757 39.000 -0.030 0.000 1.220 109 F HN 0.424 nan 8.300 nan 0.000 0.499 110 D N 3.048 123.519 120.400 0.118 0.000 2.280 110 D HA 0.556 5.233 4.640 0.061 0.000 0.243 110 D C -1.117 175.222 176.300 0.066 0.000 1.129 110 D CA -0.040 54.016 54.000 0.093 0.000 0.848 110 D CB 0.970 41.815 40.800 0.075 0.000 1.107 110 D HN 0.216 nan 8.370 nan 0.000 0.471 111 V N 4.929 124.873 119.914 0.049 0.000 2.841 111 V HA 0.460 4.617 4.120 0.061 0.000 0.310 111 V C -2.110 174.003 176.094 0.032 0.000 1.090 111 V CA -1.658 60.657 62.300 0.025 0.000 0.930 111 V CB 1.866 33.693 31.823 0.006 0.000 1.014 111 V HN 0.606 nan 8.190 nan 0.000 0.425 112 P HA 0.215 nan 4.420 nan 0.000 0.271 112 P C 0.276 177.607 177.300 0.052 0.000 1.218 112 P CA -0.167 62.962 63.100 0.049 0.000 0.780 112 P CB 0.628 32.349 31.700 0.034 0.000 0.901 113 D N 1.466 121.917 120.400 0.085 0.000 2.158 113 D HA -0.177 4.500 4.640 0.061 0.000 0.197 113 D C 1.264 177.600 176.300 0.061 0.000 0.995 113 D CA 1.545 55.602 54.000 0.097 0.000 0.846 113 D CB -0.103 40.776 40.800 0.130 0.000 0.941 113 D HN 0.515 nan 8.370 nan 0.000 0.456 114 E N -0.371 119.859 120.200 0.050 0.000 2.338 114 E HA -0.067 4.319 4.350 0.061 0.000 0.197 114 E C 1.635 178.260 176.600 0.041 0.000 1.007 114 E CA 0.221 56.646 56.400 0.042 0.000 0.849 114 E CB 0.013 29.734 29.700 0.034 0.000 0.774 114 E HN 0.171 nan 8.360 nan 0.000 0.506 115 L N 0.050 121.294 121.223 0.035 0.000 2.509 115 L HA 0.007 4.384 4.340 0.061 0.000 0.222 115 L C 1.527 178.427 176.870 0.049 0.000 1.123 115 L CA 0.490 55.351 54.840 0.035 0.000 0.856 115 L CB -0.057 42.006 42.059 0.008 0.000 0.985 115 L HN 0.171 nan 8.230 nan 0.000 0.456 116 I N -1.124 119.470 120.570 0.040 0.000 2.133 116 I HA -0.203 4.004 4.170 0.061 0.000 0.238 116 I C 2.461 178.612 176.117 0.056 0.000 1.074 116 I CA 1.157 62.478 61.300 0.034 0.000 1.342 116 I CB -1.083 36.924 38.000 0.012 0.000 1.053 116 I HN 0.002 nan 8.210 nan 0.000 0.404 117 V N 1.245 121.192 119.914 0.055 0.000 2.255 117 V HA -0.318 3.839 4.120 0.061 0.000 0.247 117 V C 2.224 178.365 176.094 0.078 0.000 1.051 117 V CA 2.255 64.589 62.300 0.057 0.000 1.018 117 V CB -0.800 31.052 31.823 0.049 0.000 0.641 117 V HN 0.312 nan 8.190 nan 0.000 0.445 118 D N -0.722 119.733 120.400 0.092 0.000 2.116 118 D HA -0.230 4.447 4.640 0.061 0.000 0.193 118 D C 2.375 178.795 176.300 0.199 0.000 0.998 118 D CA 1.707 55.782 54.000 0.125 0.000 0.836 118 D CB -0.187 40.693 40.800 0.132 0.000 0.951 118 D HN 0.260 nan 8.370 nan 0.000 0.449 119 R N 0.293 120.927 120.500 0.223 0.000 2.073 119 R HA -0.090 4.287 4.340 0.061 0.000 0.234 119 R C 2.218 178.720 176.300 0.338 0.000 1.134 119 R CA 1.082 57.388 56.100 0.344 0.000 0.952 119 R CB -0.260 30.166 30.300 0.208 0.000 0.850 119 R HN 0.235 nan 8.270 nan 0.000 0.433 120 I N 1.545 122.223 120.570 0.179 0.000 2.493 120 I HA -0.202 4.005 4.170 0.061 0.000 0.254 120 I C 2.275 178.427 176.117 0.058 0.000 1.160 120 I CA 1.062 62.431 61.300 0.116 0.000 1.445 120 I CB -0.267 37.770 38.000 0.063 0.000 1.086 120 I HN 0.226 nan 8.210 nan 0.000 0.433 121 V N -1.002 118.940 119.914 0.046 0.000 2.720 121 V HA -0.048 4.109 4.120 0.061 0.000 0.256 121 V C 2.093 178.121 176.094 -0.109 0.000 1.082 121 V CA 1.804 64.096 62.300 -0.015 0.000 1.101 121 V CB -1.561 30.260 31.823 -0.003 0.000 0.693 121 V HN 0.390 nan 8.190 nan 0.000 0.479 122 G N 0.146 108.818 108.800 -0.214 0.000 2.985 122 G HA2 0.020 4.017 3.960 0.061 0.000 0.209 122 G HA3 0.020 4.017 3.960 0.061 0.000 0.209 122 G C 0.877 175.447 174.900 -0.549 0.000 1.165 122 G CA -0.138 44.557 45.100 -0.676 0.000 0.776 122 G HN 0.603 nan 8.290 nan 0.000 0.541 123 R N 0.749 121.139 120.500 -0.183 0.000 2.389 123 R HA 0.380 4.757 4.340 0.061 0.000 0.295 123 R C -0.442 175.844 176.300 -0.024 0.000 1.075 123 R CA -0.263 55.816 56.100 -0.035 0.000 1.005 123 R CB 0.392 30.720 30.300 0.047 0.000 0.987 123 R HN -0.071 nan 8.270 nan 0.000 0.452 124 R N 3.312 123.835 120.500 0.039 0.000 2.744 124 R HA 0.434 4.811 4.340 0.061 0.000 0.279 124 R C -1.053 175.347 176.300 0.167 0.000 0.977 124 R CA -0.849 55.291 56.100 0.066 0.000 0.906 124 R CB 1.950 32.270 30.300 0.034 0.000 1.197 124 R HN 0.557 nan 8.270 nan 0.000 0.463 125 V N -1.823 118.177 119.914 0.143 0.000 3.078 125 V HA 0.509 4.666 4.120 0.061 0.000 0.311 125 V C -0.469 175.755 176.094 0.217 0.000 1.138 125 V CA -0.859 61.549 62.300 0.179 0.000 1.007 125 V CB 2.611 34.480 31.823 0.077 0.000 1.045 125 V HN 0.842 nan 8.190 nan 0.000 0.432 126 H N 2.403 121.555 119.070 0.137 0.000 2.691 126 H HA 0.612 5.205 4.556 0.061 0.000 0.281 126 H C 0.796 176.152 175.328 0.046 0.000 1.121 126 H CA 0.060 56.166 56.048 0.097 0.000 1.254 126 H CB 1.825 31.676 29.762 0.149 0.000 1.390 126 H HN 1.047 nan 8.280 nan 0.000 0.491 127 A N 6.190 128.874 122.820 -0.227 0.000 1.930 127 A HA -0.022 4.335 4.320 0.061 0.000 0.217 127 A C -0.482 176.923 177.584 -0.298 0.000 1.175 127 A CA 0.513 52.430 52.037 -0.200 0.000 0.627 127 A CB -0.923 18.006 19.000 -0.119 0.000 0.815 127 A HN 0.559 nan 8.150 nan 0.000 0.443 128 P HA -0.122 nan 4.420 nan 0.000 0.216 128 P C 1.616 178.786 177.300 -0.216 0.000 1.150 128 P CA 1.947 64.835 63.100 -0.354 0.000 0.837 128 P CB -0.029 31.452 31.700 -0.364 0.000 0.786 129 S N -3.138 112.434 115.700 -0.213 0.000 2.511 129 S HA 0.341 4.848 4.470 0.061 0.000 0.214 129 S C 1.723 176.331 174.600 0.014 0.000 0.997 129 S CA 0.458 58.687 58.200 0.047 0.000 0.908 129 S CB -0.563 62.805 63.200 0.279 0.000 0.803 129 S HN 0.256 nan 8.310 nan 0.000 0.504 130 G N 1.740 110.523 108.800 -0.029 0.000 2.179 130 G HA2 -0.298 3.699 3.960 0.061 0.000 0.260 130 G HA3 -0.298 3.699 3.960 0.061 0.000 0.260 130 G C 0.183 175.068 174.900 -0.025 0.000 0.977 130 G CA 0.069 45.150 45.100 -0.032 0.000 0.641 130 G HN 0.583 nan 8.290 nan 0.000 0.533 131 R N -0.026 120.490 120.500 0.027 0.000 2.585 131 R HA 0.400 4.777 4.340 0.061 0.000 0.275 131 R C 0.419 176.645 176.300 -0.124 0.000 1.018 131 R CA 0.777 56.829 56.100 -0.080 0.000 1.072 131 R CB 1.187 31.462 30.300 -0.040 0.000 0.953 131 R HN 0.622 nan 8.270 nan 0.000 0.419 132 V N 3.831 123.558 119.914 -0.310 0.000 2.864 132 V HA 0.615 4.772 4.120 0.061 0.000 0.314 132 V C -1.528 174.302 176.094 -0.439 0.000 1.073 132 V CA -0.604 61.566 62.300 -0.217 0.000 0.956 132 V CB 1.621 33.386 31.823 -0.098 0.000 1.023 132 V HN 0.684 nan 8.190 nan 0.000 0.435 133 Y N 3.125 123.448 120.300 0.039 0.000 2.665 133 Y HA 0.693 5.280 4.550 0.062 0.000 0.336 133 Y C -0.241 175.723 175.900 0.107 0.000 1.085 133 Y CA -0.805 57.334 58.100 0.064 0.000 1.096 133 Y CB 1.808 40.289 38.460 0.036 0.000 1.301 133 Y HN 0.820 nan 8.280 nan 0.000 0.493 134 H N 0.676 119.859 119.070 0.187 0.000 2.759 134 H HA 0.271 4.863 4.556 0.061 0.000 0.354 134 H C 0.459 175.791 175.328 0.007 0.000 1.074 134 H CA -0.430 55.662 56.048 0.073 0.000 1.226 134 H CB 2.470 32.287 29.762 0.092 0.000 1.648 134 H HN 0.652 nan 8.280 nan 0.000 0.529 135 V N 2.941 122.713 119.914 -0.236 0.000 2.568 135 V HA -0.168 3.989 4.120 0.061 0.000 0.253 135 V C 1.203 177.270 176.094 -0.045 0.000 1.072 135 V CA 1.781 64.001 62.300 -0.135 0.000 1.084 135 V CB -0.320 31.376 31.823 -0.211 0.000 0.676 135 V HN 0.455 nan 8.190 nan 0.000 0.469 136 K N -0.517 119.896 120.400 0.021 0.000 2.306 136 K HA 0.386 4.743 4.320 0.061 0.000 0.200 136 K C 1.585 178.215 176.600 0.050 0.000 1.083 136 K CA 0.790 57.032 56.287 -0.076 0.000 0.959 136 K CB -0.216 32.054 32.500 -0.382 0.000 0.994 136 K HN 0.441 nan 8.250 nan 0.000 0.492 137 F N 0.620 120.705 119.950 0.224 0.000 2.664 137 F HA 0.220 4.783 4.527 0.061 0.000 0.296 137 F C 0.489 176.331 175.800 0.068 0.000 1.125 137 F CA 0.150 58.139 58.000 -0.019 0.000 1.444 137 F CB -0.090 38.711 39.000 -0.332 0.000 1.114 137 F HN 0.024 nan 8.300 nan 0.000 0.576 138 N N -0.140 118.740 118.700 0.300 0.000 2.658 138 N HA 0.140 4.917 4.740 0.061 0.000 0.238 138 N C -3.025 172.652 175.510 0.278 0.000 1.495 138 N CA -1.020 52.183 53.050 0.255 0.000 0.883 138 N CB 0.950 39.575 38.487 0.229 0.000 1.463 138 N HN -0.211 nan 8.380 nan 0.000 0.531 139 P HA 0.194 nan 4.420 nan 0.000 0.272 139 P C -2.526 174.876 177.300 0.170 0.000 1.223 139 P CA -0.719 62.473 63.100 0.153 0.000 0.784 139 P CB 0.129 31.875 31.700 0.075 0.000 0.923 140 P HA 0.096 nan 4.420 nan 0.000 0.272 140 P C 0.332 177.603 177.300 -0.049 0.000 1.230 140 P CA -0.021 62.970 63.100 -0.183 0.000 0.788 140 P CB 0.901 32.253 31.700 -0.580 0.000 0.949 141 K N -0.126 120.264 120.400 -0.017 0.000 2.148 141 K HA 0.031 4.387 4.320 0.061 0.000 0.204 141 K C 0.439 177.019 176.600 -0.033 0.000 1.050 141 K CA 0.942 57.228 56.287 -0.001 0.000 0.942 141 K CB -0.088 32.422 32.500 0.017 0.000 0.724 141 K HN 0.235 nan 8.250 nan 0.000 0.446 142 V N 1.667 121.538 119.914 -0.072 0.000 2.448 142 V HA 0.111 4.268 4.120 0.061 0.000 0.295 142 V C -0.405 175.626 176.094 -0.105 0.000 1.025 142 V CA -1.091 61.165 62.300 -0.073 0.000 0.859 142 V CB 1.565 33.348 31.823 -0.067 0.000 0.988 142 V HN 0.136 nan 8.190 nan 0.000 0.431 143 E N 3.063 123.215 120.200 -0.081 0.000 2.585 143 E HA 0.274 4.661 4.350 0.061 0.000 0.252 143 E C 1.270 177.809 176.600 -0.102 0.000 0.981 143 E CA 1.228 57.575 56.400 -0.088 0.000 0.943 143 E CB 0.159 29.823 29.700 -0.061 0.000 0.923 143 E HN 1.096 nan 8.360 nan 0.000 0.486 144 G N 3.861 112.582 108.800 -0.132 0.000 2.179 144 G HA2 -0.239 3.758 3.960 0.061 0.000 0.260 144 G HA3 -0.239 3.758 3.960 0.061 0.000 0.260 144 G C -0.212 174.605 174.900 -0.139 0.000 0.977 144 G CA 0.287 45.315 45.100 -0.121 0.000 0.641 144 G HN 0.428 nan 8.290 nan 0.000 0.533 145 K N 0.619 120.907 120.400 -0.187 0.000 2.316 145 K HA 0.472 4.829 4.320 0.061 0.000 0.251 145 K C -0.653 175.775 176.600 -0.287 0.000 0.934 145 K CA -0.954 55.226 56.287 -0.179 0.000 0.802 145 K CB 1.919 34.344 32.500 -0.126 0.000 1.171 145 K HN 0.215 nan 8.250 nan 0.000 0.426 146 D N 1.091 121.348 120.400 -0.237 0.000 2.424 146 D HA -0.008 4.669 4.640 0.061 0.000 0.244 146 D C 0.438 176.634 176.300 -0.174 0.000 1.134 146 D CA 0.288 54.133 54.000 -0.259 0.000 0.881 146 D CB 0.792 41.324 40.800 -0.447 0.000 1.191 146 D HN 0.293 nan 8.370 nan 0.000 0.445 147 D N 2.480 122.853 120.400 -0.045 0.000 2.149 147 D HA -0.081 4.595 4.640 0.061 0.000 0.198 147 D C 1.907 178.193 176.300 -0.023 0.000 0.990 147 D CA 1.402 55.405 54.000 0.004 0.000 0.839 147 D CB -0.207 40.667 40.800 0.123 0.000 0.948 147 D HN 0.624 nan 8.370 nan 0.000 0.460 148 G N -0.609 108.162 108.800 -0.048 0.000 2.492 148 G HA2 -0.101 3.896 3.960 0.061 0.000 0.214 148 G HA3 -0.101 3.896 3.960 0.061 0.000 0.214 148 G C 1.514 176.371 174.900 -0.072 0.000 1.147 148 G CA 1.253 46.324 45.100 -0.048 0.000 0.809 148 G HN 0.422 nan 8.290 nan 0.000 0.533 149 T N -4.347 110.121 114.554 -0.143 0.000 2.975 149 T HA 0.388 4.775 4.350 0.061 0.000 0.261 149 T C 1.857 176.509 174.700 -0.080 0.000 0.984 149 T CA 0.990 63.031 62.100 -0.099 0.000 0.911 149 T CB 0.451 69.261 68.868 -0.096 0.000 1.127 149 T HN 1.292 nan 8.240 nan 0.000 0.514 150 G N 1.644 110.379 108.800 -0.107 0.000 2.168 150 G HA2 -0.259 3.737 3.960 0.061 0.000 0.263 150 G HA3 -0.259 3.737 3.960 0.061 0.000 0.263 150 G C -0.199 174.665 174.900 -0.060 0.000 0.977 150 G CA 0.389 45.442 45.100 -0.077 0.000 0.659 150 G HN 0.703 nan 8.290 nan 0.000 0.533 151 E N 0.255 120.423 120.200 -0.054 0.000 2.373 151 E HA 0.430 4.817 4.350 0.061 0.000 0.263 151 E C 0.338 176.943 176.600 0.008 0.000 1.073 151 E CA -0.510 55.898 56.400 0.014 0.000 0.894 151 E CB 0.628 30.399 29.700 0.117 0.000 1.008 151 E HN 0.302 nan 8.360 nan 0.000 0.420 152 E N 2.094 122.303 120.200 0.016 0.000 2.351 152 E HA 0.014 4.401 4.350 0.061 0.000 0.266 152 E C -0.777 175.838 176.600 0.025 0.000 1.031 152 E CA 0.007 56.407 56.400 -0.001 0.000 0.911 152 E CB 0.233 29.930 29.700 -0.004 0.000 0.986 152 E HN 0.307 nan 8.360 nan 0.000 0.446 153 L N 3.831 125.050 121.223 -0.006 0.000 2.483 153 L HA 0.176 4.553 4.340 0.061 0.000 0.275 153 L C 0.885 177.766 176.870 0.019 0.000 1.220 153 L CA 0.167 55.020 54.840 0.021 0.000 0.833 153 L CB 0.324 42.358 42.059 -0.043 0.000 1.102 153 L HN 0.716 nan 8.230 nan 0.000 0.490 154 T N -2.324 112.251 114.554 0.036 0.000 2.910 154 T HA 0.596 4.983 4.350 0.061 0.000 0.287 154 T C -0.233 174.474 174.700 0.012 0.000 1.050 154 T CA -0.768 61.341 62.100 0.014 0.000 1.011 154 T CB 1.849 70.723 68.868 0.010 0.000 1.195 154 T HN 0.636 nan 8.240 nan 0.000 0.540 155 T N -0.549 114.004 114.554 -0.001 0.000 2.824 155 T HA 0.564 4.951 4.350 0.061 0.000 0.280 155 T C -0.037 174.662 174.700 -0.002 0.000 0.995 155 T CA -1.033 61.065 62.100 -0.004 0.000 1.009 155 T CB 0.728 69.587 68.868 -0.015 0.000 0.955 155 T HN 0.693 nan 8.240 nan 0.000 0.452 156 R N 1.900 122.400 120.500 -0.000 0.000 2.590 156 R HA 0.170 4.546 4.340 0.061 0.000 0.274 156 R C 1.358 177.656 176.300 -0.003 0.000 1.061 156 R CA -0.336 55.763 56.100 -0.002 0.000 1.081 156 R CB 0.655 30.954 30.300 -0.001 0.000 0.984 156 R HN 0.744 nan 8.270 nan 0.000 0.448 157 K N 1.290 121.687 120.400 -0.004 0.000 2.209 157 K HA -0.154 4.203 4.320 0.061 0.000 0.204 157 K C 0.800 177.399 176.600 -0.001 0.000 1.048 157 K CA 1.578 57.863 56.287 -0.003 0.000 0.940 157 K CB 0.064 32.562 32.500 -0.004 0.000 0.729 157 K HN 0.627 nan 8.250 nan 0.000 0.451 158 D N -0.219 120.181 120.400 0.000 0.000 2.342 158 D HA -0.038 4.639 4.640 0.061 0.000 0.221 158 D C 0.376 176.679 176.300 0.005 0.000 1.101 158 D CA 0.205 54.207 54.000 0.003 0.000 0.837 158 D CB 0.188 40.990 40.800 0.004 0.000 0.938 158 D HN -0.078 nan 8.370 nan 0.000 0.508 159 D N 0.591 120.993 120.400 0.003 0.000 2.340 159 D HA 0.003 4.680 4.640 0.061 0.000 0.220 159 D C 0.404 176.708 176.300 0.007 0.000 1.039 159 D CA 0.150 54.154 54.000 0.006 0.000 0.866 159 D CB 0.139 40.941 40.800 0.004 0.000 0.913 159 D HN 0.404 nan 8.370 nan 0.000 0.523 160 Q N 0.630 120.434 119.800 0.006 0.000 2.395 160 Q HA -0.003 4.374 4.340 0.061 0.000 0.271 160 Q C 1.281 177.289 176.000 0.013 0.000 1.026 160 Q CA 0.084 55.892 55.803 0.007 0.000 0.900 160 Q CB 1.256 29.997 28.738 0.006 0.000 1.266 160 Q HN 0.201 nan 8.270 nan 0.000 0.430 161 E N 2.339 122.548 120.200 0.015 0.000 2.065 161 E HA -0.343 4.044 4.350 0.061 0.000 0.201 161 E C 1.622 178.235 176.600 0.022 0.000 1.016 161 E CA 1.940 58.352 56.400 0.020 0.000 0.818 161 E CB 0.102 29.813 29.700 0.019 0.000 0.749 161 E HN 0.738 nan 8.360 nan 0.000 0.453 162 E N -0.843 119.368 120.200 0.018 0.000 2.085 162 E HA -0.192 4.195 4.350 0.061 0.000 0.194 162 E C 1.921 178.534 176.600 0.022 0.000 0.994 162 E CA 1.970 58.382 56.400 0.020 0.000 0.801 162 E CB -0.007 29.702 29.700 0.016 0.000 0.743 162 E HN 0.295 nan 8.360 nan 0.000 0.453 163 T N 0.182 114.747 114.554 0.019 0.000 2.857 163 T HA -0.090 4.297 4.350 0.061 0.000 0.266 163 T C 1.941 176.656 174.700 0.025 0.000 1.048 163 T CA 1.082 63.194 62.100 0.020 0.000 1.139 163 T CB -0.133 68.744 68.868 0.015 0.000 0.874 163 T HN 0.026 nan 8.240 nan 0.000 0.455 164 V N 1.499 121.427 119.914 0.024 0.000 2.392 164 V HA -0.198 3.958 4.120 0.061 0.000 0.249 164 V C 2.629 178.745 176.094 0.037 0.000 1.059 164 V CA 1.654 63.970 62.300 0.026 0.000 1.051 164 V CB -0.595 31.244 31.823 0.026 0.000 0.658 164 V HN 0.351 nan 8.190 nan 0.000 0.455 165 R N -0.165 120.359 120.500 0.039 0.000 2.096 165 R HA -0.146 4.231 4.340 0.061 0.000 0.235 165 R C 2.408 178.743 176.300 0.059 0.000 1.127 165 R CA 1.449 57.579 56.100 0.050 0.000 0.968 165 R CB -0.245 30.080 30.300 0.042 0.000 0.861 165 R HN 0.482 nan 8.270 nan 0.000 0.440 166 K N -0.090 120.339 120.400 0.048 0.000 2.097 166 K HA -0.090 4.267 4.320 0.061 0.000 0.205 166 K C 2.077 178.715 176.600 0.063 0.000 1.050 166 K CA 1.198 57.515 56.287 0.051 0.000 0.938 166 K CB 0.017 32.539 32.500 0.037 0.000 0.718 166 K HN 0.102 nan 8.250 nan 0.000 0.442 167 R N 0.630 121.164 120.500 0.057 0.000 2.120 167 R HA -0.072 4.305 4.340 0.061 0.000 0.234 167 R C 2.297 178.659 176.300 0.103 0.000 1.123 167 R CA 0.908 57.047 56.100 0.065 0.000 0.975 167 R CB -0.293 30.030 30.300 0.040 0.000 0.866 167 R HN 0.199 nan 8.270 nan 0.000 0.446 168 L N 0.702 121.988 121.223 0.106 0.000 2.056 168 L HA -0.141 4.236 4.340 0.061 0.000 0.207 168 L C 2.151 179.189 176.870 0.280 0.000 1.078 168 L CA 1.241 56.180 54.840 0.166 0.000 0.749 168 L CB -0.159 41.991 42.059 0.152 0.000 0.901 168 L HN 0.066 nan 8.230 nan 0.000 0.433 169 V N -0.054 119.980 119.914 0.199 0.000 2.255 169 V HA -0.285 3.872 4.120 0.061 0.000 0.247 169 V C 2.518 178.706 176.094 0.157 0.000 1.051 169 V CA 1.809 64.216 62.300 0.180 0.000 1.018 169 V CB -0.603 31.282 31.823 0.103 0.000 0.641 169 V HN 0.449 nan 8.190 nan 0.000 0.445 170 E N -0.607 119.661 120.200 0.114 0.000 2.085 170 E HA -0.278 4.109 4.350 0.061 0.000 0.194 170 E C 2.081 178.721 176.600 0.067 0.000 0.994 170 E CA 1.944 58.390 56.400 0.076 0.000 0.801 170 E CB -0.394 29.345 29.700 0.064 0.000 0.743 170 E HN 0.794 nan 8.360 nan 0.000 0.453 171 Y N 1.481 121.773 120.300 -0.013 0.000 2.128 171 Y HA -0.266 4.321 4.550 0.062 0.000 0.284 171 Y C 2.362 178.202 175.900 -0.099 0.000 1.154 171 Y CA 1.960 60.008 58.100 -0.086 0.000 1.149 171 Y CB -0.343 38.021 38.460 -0.160 0.000 0.976 171 Y HN 0.146 nan 8.280 nan 0.000 0.505 172 H N -0.103 118.958 119.070 -0.015 0.000 2.389 172 H HA -0.121 4.472 4.556 0.062 0.000 0.299 172 H C 2.159 177.413 175.328 -0.123 0.000 1.081 172 H CA 1.792 57.783 56.048 -0.095 0.000 1.345 172 H CB -0.130 29.667 29.762 0.058 0.000 1.393 172 H HN 0.571 nan 8.280 nan 0.000 0.520 173 Q N -0.555 119.269 119.800 0.040 0.000 2.050 173 Q HA -0.102 4.275 4.340 0.061 0.000 0.202 173 Q C 1.774 177.739 176.000 -0.059 0.000 0.980 173 Q CA 1.234 57.036 55.803 -0.001 0.000 0.840 173 Q CB 0.255 29.002 28.738 0.015 0.000 0.898 173 Q HN 0.358 nan 8.270 nan 0.000 0.424 174 M N -2.095 117.443 119.600 -0.104 0.000 2.564 174 M HA 0.118 4.635 4.480 0.061 0.000 0.254 174 M C 1.516 177.712 176.300 -0.174 0.000 1.299 174 M CA 0.842 56.075 55.300 -0.111 0.000 1.143 174 M CB 0.063 32.619 32.600 -0.074 0.000 1.427 174 M HN 0.014 nan 8.290 nan 0.000 0.538 175 T N 0.836 115.214 114.554 -0.293 0.000 3.056 175 T HA 0.280 4.667 4.350 0.061 0.000 0.241 175 T C 1.954 176.376 174.700 -0.464 0.000 1.006 175 T CA 0.893 62.787 62.100 -0.344 0.000 1.115 175 T CB 0.071 68.763 68.868 -0.294 0.000 0.939 175 T HN 0.304 nan 8.240 nan 0.000 0.462 176 A N 2.510 124.855 122.820 -0.791 0.000 1.948 176 A HA -0.058 4.298 4.320 0.061 0.000 0.220 176 A C -0.077 177.415 177.584 -0.154 0.000 1.177 176 A CA 1.485 53.213 52.037 -0.515 0.000 0.636 176 A CB -1.676 17.082 19.000 -0.403 0.000 0.815 176 A HN 0.364 nan 8.150 nan 0.000 0.449 177 P HA -0.103 nan 4.420 nan 0.000 0.223 177 P C 1.155 178.460 177.300 0.008 0.000 1.144 177 P CA 0.677 63.752 63.100 -0.042 0.000 0.783 177 P CB -0.159 31.508 31.700 -0.055 0.000 0.771 178 L N -1.708 119.512 121.223 -0.005 0.000 2.265 178 L HA -0.145 4.231 4.340 0.061 0.000 0.215 178 L C 2.226 179.267 176.870 0.284 0.000 1.117 178 L CA 0.960 55.859 54.840 0.098 0.000 0.782 178 L CB -0.709 41.421 42.059 0.117 0.000 0.914 178 L HN -0.024 nan 8.230 nan 0.000 0.441 179 I N 0.001 120.705 120.570 0.224 0.000 2.127 179 I HA -0.250 3.957 4.170 0.061 0.000 0.241 179 I C 2.631 178.838 176.117 0.151 0.000 1.075 179 I CA 1.709 63.178 61.300 0.280 0.000 1.334 179 I CB -0.768 37.362 38.000 0.217 0.000 1.040 179 I HN 0.273 nan 8.210 nan 0.000 0.405 180 G N -0.528 108.321 108.800 0.082 0.000 2.418 180 G HA2 -0.330 3.667 3.960 0.061 0.000 0.217 180 G HA3 -0.330 3.667 3.960 0.061 0.000 0.217 180 G C 1.629 176.547 174.900 0.030 0.000 1.158 180 G CA 0.795 45.906 45.100 0.018 0.000 0.771 180 G HN 0.377 nan 8.290 nan 0.000 0.545 181 Y N 0.443 120.696 120.300 -0.078 0.000 2.097 181 Y HA -0.174 4.398 4.550 0.036 0.000 0.282 181 Y C 2.498 178.278 175.900 -0.200 0.000 1.152 181 Y CA 1.655 59.644 58.100 -0.186 0.000 1.136 181 Y CB -0.273 38.009 38.460 -0.297 0.000 0.975 181 Y HN 0.241 nan 8.280 nan 0.000 0.498 182 Y N -0.581 119.918 120.300 0.331 0.000 2.457 182 Y HA -0.086 4.493 4.550 0.049 0.000 0.292 182 Y C 2.686 178.664 175.900 0.131 0.000 1.125 182 Y CA 1.179 59.458 58.100 0.297 0.000 1.254 182 Y CB -0.551 38.180 38.460 0.452 0.000 1.012 182 Y HN 0.079 nan 8.280 nan 0.000 0.555 183 S N 0.020 115.708 115.700 -0.020 0.000 2.356 183 S HA -0.184 4.323 4.470 0.061 0.000 0.223 183 S C 1.938 176.455 174.600 -0.138 0.000 1.032 183 S CA 1.291 59.296 58.200 -0.325 0.000 1.005 183 S CB -0.191 62.747 63.200 -0.436 0.000 0.867 183 S HN 0.416 nan 8.310 nan 0.000 0.449 184 K N 0.924 121.249 120.400 -0.125 0.000 2.103 184 K HA -0.099 4.258 4.320 0.061 0.000 0.207 184 K C 2.122 178.650 176.600 -0.120 0.000 1.048 184 K CA 1.076 57.282 56.287 -0.136 0.000 0.930 184 K CB -0.128 32.261 32.500 -0.185 0.000 0.716 184 K HN 0.260 nan 8.250 nan 0.000 0.444 185 E N 0.566 120.702 120.200 -0.107 0.000 2.077 185 E HA -0.174 4.213 4.350 0.061 0.000 0.193 185 E C 2.052 178.667 176.600 0.026 0.000 0.989 185 E CA 1.237 57.613 56.400 -0.041 0.000 0.800 185 E CB -0.205 29.542 29.700 0.079 0.000 0.746 185 E HN 0.320 nan 8.360 nan 0.000 0.452 186 A N 1.352 124.213 122.820 0.069 0.000 1.933 186 A HA -0.199 4.158 4.320 0.061 0.000 0.218 186 A C 1.986 179.571 177.584 0.002 0.000 1.175 186 A CA 1.484 53.557 52.037 0.059 0.000 0.628 186 A CB -0.450 18.618 19.000 0.114 0.000 0.814 186 A HN 0.210 nan 8.150 nan 0.000 0.444 187 E N -0.408 119.774 120.200 -0.029 0.000 2.268 187 E HA -0.015 4.371 4.350 0.061 0.000 0.195 187 E C 1.768 178.345 176.600 -0.037 0.000 0.995 187 E CA 0.707 57.083 56.400 -0.039 0.000 0.836 187 E CB -0.168 29.497 29.700 -0.058 0.000 0.763 187 E HN 0.615 nan 8.360 nan 0.000 0.491 188 A N 0.127 122.923 122.820 -0.040 0.000 2.275 188 A HA 0.317 4.673 4.320 0.061 0.000 0.212 188 A C 1.630 179.198 177.584 -0.027 0.000 1.201 188 A CA 0.595 52.609 52.037 -0.039 0.000 0.843 188 A CB -0.171 18.796 19.000 -0.055 0.000 0.873 188 A HN 0.283 nan 8.150 nan 0.000 0.492 189 G N 0.003 108.791 108.800 -0.020 0.000 2.153 189 G HA2 -0.286 3.711 3.960 0.061 0.000 0.252 189 G HA3 -0.286 3.711 3.960 0.061 0.000 0.252 189 G C 0.536 175.425 174.900 -0.017 0.000 0.994 189 G CA 0.515 45.604 45.100 -0.019 0.000 0.698 189 G HN 0.495 nan 8.290 nan 0.000 0.521 190 N N -0.511 118.186 118.700 -0.005 0.000 2.424 190 N HA 0.168 4.945 4.740 0.061 0.000 0.178 190 N C 0.912 176.429 175.510 0.011 0.000 1.060 190 N CA 1.423 54.478 53.050 0.007 0.000 0.901 190 N CB 0.515 39.016 38.487 0.023 0.000 0.979 190 N HN 0.621 nan 8.380 nan 0.000 0.451 191 T N -0.717 113.842 114.554 0.007 0.000 2.718 191 T HA 0.333 4.720 4.350 0.061 0.000 0.306 191 T C -1.701 172.965 174.700 -0.056 0.000 1.485 191 T CA -0.723 61.357 62.100 -0.032 0.000 0.997 191 T CB 1.105 69.996 68.868 0.038 0.000 1.504 191 T HN -0.228 nan 8.240 nan 0.000 0.497 192 K N 1.253 121.550 120.400 -0.171 0.000 2.130 192 K HA 0.567 4.924 4.320 0.061 0.000 0.268 192 K C -1.576 175.053 176.600 0.049 0.000 0.983 192 K CA -0.595 55.619 56.287 -0.121 0.000 0.893 192 K CB 1.158 33.436 32.500 -0.371 0.000 1.066 192 K HN 0.490 nan 8.250 nan 0.000 0.450 193 Y N 0.939 121.249 120.300 0.016 0.000 2.393 193 Y HA 0.599 5.182 4.550 0.055 0.000 0.341 193 Y C -1.221 174.716 175.900 0.062 0.000 0.988 193 Y CA -0.686 57.448 58.100 0.057 0.000 1.078 193 Y CB 1.754 40.252 38.460 0.063 0.000 1.203 193 Y HN 0.660 nan 8.280 nan 0.000 0.453 194 A N 6.059 128.841 122.820 -0.062 0.000 2.459 194 A HA 0.545 4.902 4.320 0.061 0.000 0.296 194 A C -1.723 175.807 177.584 -0.090 0.000 1.039 194 A CA -0.997 51.056 52.037 0.026 0.000 0.698 194 A CB 1.421 20.421 19.000 0.000 0.000 1.261 194 A HN 0.665 nan 8.150 nan 0.000 0.405 195 K N 1.704 122.130 120.400 0.043 0.000 2.185 195 K HA 0.662 5.019 4.320 0.061 0.000 0.269 195 K C -0.524 176.027 176.600 -0.082 0.000 0.987 195 K CA -0.466 55.827 56.287 0.009 0.000 0.865 195 K CB 1.326 33.905 32.500 0.132 0.000 1.090 195 K HN 0.832 nan 8.250 nan 0.000 0.450 196 V N 0.095 119.897 119.914 -0.187 0.000 2.815 196 V HA 0.373 4.530 4.120 0.061 0.000 0.314 196 V C -0.491 175.527 176.094 -0.126 0.000 1.064 196 V CA -1.023 61.153 62.300 -0.207 0.000 0.952 196 V CB 1.684 33.279 31.823 -0.381 0.000 1.020 196 V HN 0.776 nan 8.190 nan 0.000 0.439 197 D N 2.901 123.252 120.400 -0.080 0.000 2.374 197 D HA 0.316 4.993 4.640 0.061 0.000 0.240 197 D C 1.186 177.469 176.300 -0.028 0.000 1.229 197 D CA 0.495 54.472 54.000 -0.037 0.000 0.895 197 D CB 0.982 41.765 40.800 -0.029 0.000 1.046 197 D HN 0.894 nan 8.370 nan 0.000 0.498 198 G N 2.413 111.220 108.800 0.010 0.000 2.956 198 G HA2 -0.142 3.855 3.960 0.061 0.000 0.207 198 G HA3 -0.142 3.855 3.960 0.061 0.000 0.207 198 G C 1.325 176.227 174.900 0.004 0.000 1.162 198 G CA 0.801 45.934 45.100 0.055 0.000 0.796 198 G HN 0.560 nan 8.290 nan 0.000 0.527 199 T N -1.846 112.693 114.554 -0.025 0.000 3.081 199 T HA 0.204 4.591 4.350 0.061 0.000 0.255 199 T C 1.106 175.752 174.700 -0.089 0.000 1.113 199 T CA -0.058 62.002 62.100 -0.067 0.000 1.082 199 T CB 0.114 68.949 68.868 -0.055 0.000 0.939 199 T HN 0.189 nan 8.240 nan 0.000 0.506 200 K N 2.221 122.586 120.400 -0.059 0.000 2.180 200 K HA 0.317 4.674 4.320 0.061 0.000 0.251 200 K C -2.571 173.987 176.600 -0.070 0.000 1.014 200 K CA -1.786 54.465 56.287 -0.060 0.000 0.913 200 K CB -0.165 32.311 32.500 -0.039 0.000 1.008 200 K HN 0.128 nan 8.250 nan 0.000 0.490 201 P HA -0.092 nan 4.420 nan 0.000 0.268 201 P C 0.919 178.217 177.300 -0.004 0.000 1.208 201 P CA -0.081 62.989 63.100 -0.050 0.000 0.777 201 P CB 0.436 32.118 31.700 -0.029 0.000 0.875 202 V N 2.293 122.225 119.914 0.031 0.000 2.278 202 V HA -0.348 3.809 4.120 0.061 0.000 0.251 202 V C 2.309 178.453 176.094 0.083 0.000 1.062 202 V CA 2.792 65.153 62.300 0.102 0.000 1.038 202 V CB -1.608 30.315 31.823 0.165 0.000 0.646 202 V HN 0.724 nan 8.190 nan 0.000 0.447 203 A N -0.755 122.080 122.820 0.025 0.000 1.933 203 A HA -0.224 4.133 4.320 0.061 0.000 0.218 203 A C 2.171 179.729 177.584 -0.043 0.000 1.175 203 A CA 1.791 53.802 52.037 -0.043 0.000 0.628 203 A CB -0.403 18.569 19.000 -0.046 0.000 0.814 203 A HN 0.667 nan 8.150 nan 0.000 0.444 204 E N -0.324 119.863 120.200 -0.022 0.000 2.107 204 E HA -0.084 4.303 4.350 0.061 0.000 0.191 204 E C 1.939 178.526 176.600 -0.022 0.000 0.982 204 E CA 1.118 57.502 56.400 -0.027 0.000 0.809 204 E CB -0.228 29.456 29.700 -0.026 0.000 0.756 204 E HN 0.415 nan 8.360 nan 0.000 0.459 205 V N 1.536 121.451 119.914 0.003 0.000 2.407 205 V HA -0.247 3.910 4.120 0.061 0.000 0.248 205 V C 2.449 178.558 176.094 0.024 0.000 1.055 205 V CA 1.806 64.113 62.300 0.012 0.000 1.049 205 V CB -0.535 31.329 31.823 0.069 0.000 0.662 205 V HN 0.202 nan 8.190 nan 0.000 0.455 206 R N 0.393 120.916 120.500 0.039 0.000 2.081 206 R HA -0.156 4.221 4.340 0.061 0.000 0.235 206 R C 2.286 178.566 176.300 -0.034 0.000 1.131 206 R CA 1.652 57.759 56.100 0.012 0.000 0.960 206 R CB -0.405 29.789 30.300 -0.176 0.000 0.856 206 R HN 0.478 nan 8.270 nan 0.000 0.436 207 A N 1.106 123.894 122.820 -0.053 0.000 1.902 207 A HA -0.166 4.190 4.320 0.061 0.000 0.217 207 A C 1.616 179.176 177.584 -0.040 0.000 1.181 207 A CA 1.801 53.808 52.037 -0.051 0.000 0.623 207 A CB -0.470 18.499 19.000 -0.051 0.000 0.818 207 A HN 0.378 nan 8.150 nan 0.000 0.443 208 D N 0.116 120.489 120.400 -0.045 0.000 2.117 208 D HA -0.117 4.560 4.640 0.061 0.000 0.197 208 D C 1.907 178.165 176.300 -0.070 0.000 0.987 208 D CA 1.000 54.965 54.000 -0.058 0.000 0.829 208 D CB -0.360 40.395 40.800 -0.075 0.000 0.961 208 D HN 0.446 nan 8.370 nan 0.000 0.460 209 L N 0.843 122.025 121.223 -0.068 0.000 2.083 209 L HA -0.132 4.245 4.340 0.061 0.000 0.209 209 L C 2.378 179.216 176.870 -0.052 0.000 1.083 209 L CA 1.019 55.811 54.840 -0.080 0.000 0.752 209 L CB -0.278 41.767 42.059 -0.024 0.000 0.899 209 L HN 0.022 nan 8.230 nan 0.000 0.433 210 E N 0.242 120.441 120.200 -0.001 0.000 2.085 210 E HA -0.234 4.153 4.350 0.061 0.000 0.194 210 E C 2.157 178.759 176.600 0.004 0.000 0.994 210 E CA 1.108 57.532 56.400 0.040 0.000 0.801 210 E CB -0.006 29.707 29.700 0.022 0.000 0.743 210 E HN 0.482 nan 8.360 nan 0.000 0.453 211 K N 0.483 120.870 120.400 -0.022 0.000 2.063 211 K HA -0.128 4.229 4.320 0.061 0.000 0.208 211 K C 2.262 178.842 176.600 -0.034 0.000 1.048 211 K CA 1.086 57.360 56.287 -0.022 0.000 0.928 211 K CB -0.192 32.293 32.500 -0.024 0.000 0.713 211 K HN 0.170 nan 8.250 nan 0.000 0.442 212 I N 1.001 121.529 120.570 -0.071 0.000 2.252 212 I HA -0.249 3.958 4.170 0.061 0.000 0.245 212 I C 2.125 178.125 176.117 -0.196 0.000 1.102 212 I CA 1.240 62.482 61.300 -0.097 0.000 1.385 212 I CB -0.168 37.751 38.000 -0.136 0.000 1.064 212 I HN 0.097 nan 8.210 nan 0.000 0.414 213 L N 0.067 121.119 121.223 -0.286 0.000 2.477 213 L HA 0.256 4.633 4.340 0.061 0.000 0.220 213 L C 1.200 177.953 176.870 -0.194 0.000 1.106 213 L CA 0.200 54.752 54.840 -0.481 0.000 0.851 213 L CB -0.587 41.083 42.059 -0.649 0.000 0.994 213 L HN 0.444 nan 8.230 nan 0.000 0.462 214 G N 0.000 108.783 108.800 -0.028 0.000 5.446 214 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 214 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 214 G CA 0.000 45.137 45.100 0.061 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925