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 2byh_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVEKE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.301 177.300 0.002 0.000 1.155 11 P CA 0.000 63.101 63.100 0.001 0.000 0.800 11 P CB 0.000 31.701 31.700 0.001 0.000 0.726 12 M N 1.626 121.227 119.600 0.001 0.000 2.219 12 M HA 0.401 4.868 4.480 -0.022 0.000 0.353 12 M C 0.278 176.579 176.300 0.002 0.000 1.304 12 M CA 0.256 55.557 55.300 0.002 0.000 1.115 12 M CB 0.344 32.945 32.600 0.001 0.000 1.664 12 M HN 0.544 nan 8.290 nan 0.000 0.459 13 E N 3.153 123.355 120.200 0.003 0.000 2.277 13 E HA 0.197 4.534 4.350 -0.022 0.000 0.274 13 E C -0.970 175.632 176.600 0.004 0.000 1.022 13 E CA -0.458 55.944 56.400 0.003 0.000 0.853 13 E CB 1.227 30.929 29.700 0.004 0.000 1.086 13 E HN 0.553 nan 8.360 nan 0.000 0.397 14 E N 2.253 122.455 120.200 0.004 0.000 2.183 14 E HA 0.199 4.536 4.350 -0.022 0.000 0.271 14 E C -1.178 175.426 176.600 0.007 0.000 0.919 14 E CA -0.383 56.020 56.400 0.004 0.000 0.781 14 E CB 1.223 30.925 29.700 0.003 0.000 1.140 14 E HN 0.456 nan 8.360 nan 0.000 0.402 15 E N 2.771 122.977 120.200 0.009 0.000 2.246 15 E HA 0.148 4.485 4.350 -0.022 0.000 0.266 15 E C -0.997 175.613 176.600 0.017 0.000 0.880 15 E CA -0.582 55.828 56.400 0.016 0.000 0.762 15 E CB 2.235 31.947 29.700 0.020 0.000 1.180 15 E HN 0.452 nan 8.360 nan 0.000 0.416 16 E N 2.660 122.875 120.200 0.025 0.000 2.338 16 E HA 0.246 4.583 4.350 -0.022 0.000 0.272 16 E C -1.048 175.572 176.600 0.033 0.000 1.029 16 E CA -0.299 56.115 56.400 0.023 0.000 0.872 16 E CB 0.955 30.675 29.700 0.033 0.000 1.015 16 E HN 0.144 nan 8.360 nan 0.000 0.417 17 V N 4.022 123.941 119.914 0.009 0.000 2.769 17 V HA 0.359 4.466 4.120 -0.022 0.000 0.312 17 V C -0.701 175.367 176.094 -0.043 0.000 1.061 17 V CA -0.803 61.501 62.300 0.006 0.000 0.931 17 V CB 2.012 33.828 31.823 -0.012 0.000 1.010 17 V HN 0.726 nan 8.190 nan 0.000 0.433 18 E N 1.223 121.397 120.200 -0.045 0.000 2.234 18 E HA 0.568 4.905 4.350 -0.022 0.000 0.266 18 E C -1.221 175.165 176.600 -0.357 0.000 0.877 18 E CA -0.650 55.610 56.400 -0.234 0.000 0.758 18 E CB 2.315 31.897 29.700 -0.197 0.000 1.170 18 E HN 0.628 nan 8.360 nan 0.000 0.415 19 T N 2.863 117.080 114.554 -0.561 0.000 2.771 19 T HA 0.509 4.846 4.350 -0.022 0.000 0.281 19 T C -0.886 173.304 174.700 -0.851 0.000 0.982 19 T CA -0.459 61.327 62.100 -0.524 0.000 0.978 19 T CB 0.228 68.901 68.868 -0.326 0.000 0.930 19 T HN 0.204 nan 8.240 nan 0.000 0.447 20 F N 1.152 120.663 119.950 -0.730 0.000 2.561 20 F HA 0.703 5.221 4.527 -0.016 0.000 0.321 20 F C 0.412 175.786 175.800 -0.711 0.000 1.065 20 F CA -1.338 56.183 58.000 -0.799 0.000 0.934 20 F CB 1.353 39.585 39.000 -1.280 0.000 1.215 20 F HN 0.582 nan 8.300 nan 0.000 0.471 21 A N 1.982 124.687 122.820 -0.192 0.000 2.301 21 A HA 0.615 4.922 4.320 -0.022 0.000 0.298 21 A C -0.845 176.769 177.584 0.049 0.000 1.185 21 A CA -0.414 51.578 52.037 -0.074 0.000 0.830 21 A CB -0.111 18.890 19.000 0.002 0.000 1.112 21 A HN 0.525 nan 8.150 nan 0.000 0.508 22 F N 1.343 121.436 119.950 0.238 0.000 2.563 22 F HA 0.069 4.581 4.527 -0.026 0.000 0.363 22 F C 1.465 177.355 175.800 0.150 0.000 1.123 22 F CA 0.828 58.989 58.000 0.268 0.000 1.307 22 F CB 0.569 39.683 39.000 0.190 0.000 1.115 22 F HN 0.609 nan 8.300 nan 0.000 0.592 23 Q N 2.419 122.431 119.800 0.353 0.000 2.349 23 Q HA 0.032 4.359 4.340 -0.022 0.000 0.287 23 Q C 1.014 177.102 176.000 0.147 0.000 1.044 23 Q CA 0.399 56.322 55.803 0.200 0.000 0.918 23 Q CB 1.163 30.001 28.738 0.168 0.000 1.242 23 Q HN 0.905 nan 8.270 nan 0.000 0.405 24 A N 4.652 127.529 122.820 0.096 0.000 1.892 24 A HA -0.251 4.056 4.320 -0.022 0.000 0.218 24 A C 1.675 179.274 177.584 0.025 0.000 1.188 24 A CA 2.164 54.237 52.037 0.061 0.000 0.631 24 A CB -0.321 18.705 19.000 0.045 0.000 0.822 24 A HN 0.858 nan 8.150 nan 0.000 0.447 25 E N -0.301 119.910 120.200 0.017 0.000 2.208 25 E HA 0.003 4.340 4.350 -0.022 0.000 0.193 25 E C 1.778 178.337 176.600 -0.069 0.000 0.988 25 E CA 0.662 57.053 56.400 -0.015 0.000 0.828 25 E CB -0.245 29.456 29.700 0.003 0.000 0.763 25 E HN 0.707 nan 8.360 nan 0.000 0.478 26 I N 0.593 121.115 120.570 -0.080 0.000 2.226 26 I HA -0.289 3.868 4.170 -0.022 0.000 0.245 26 I C 2.296 178.198 176.117 -0.359 0.000 1.100 26 I CA 1.085 62.229 61.300 -0.260 0.000 1.374 26 I CB -0.337 37.546 38.000 -0.195 0.000 1.057 26 I HN 0.126 nan 8.210 nan 0.000 0.413 27 A N 0.170 122.883 122.820 -0.178 0.000 1.933 27 A HA -0.258 4.049 4.320 -0.022 0.000 0.218 27 A C 2.233 179.725 177.584 -0.153 0.000 1.175 27 A CA 1.566 53.503 52.037 -0.166 0.000 0.628 27 A CB -0.579 18.438 19.000 0.028 0.000 0.814 27 A HN 0.470 nan 8.150 nan 0.000 0.444 28 Q N -1.171 118.566 119.800 -0.105 0.000 2.084 28 Q HA -0.133 4.194 4.340 -0.022 0.000 0.202 28 Q C 2.088 178.023 176.000 -0.109 0.000 0.978 28 Q CA 1.435 57.189 55.803 -0.083 0.000 0.844 28 Q CB -0.313 28.393 28.738 -0.054 0.000 0.898 28 Q HN 0.611 nan 8.270 nan 0.000 0.426 29 L N 0.184 121.318 121.223 -0.149 0.000 2.046 29 L HA -0.157 4.170 4.340 -0.022 0.000 0.208 29 L C 2.016 178.791 176.870 -0.159 0.000 1.077 29 L CA 1.729 56.484 54.840 -0.141 0.000 0.747 29 L CB -0.248 41.719 42.059 -0.153 0.000 0.896 29 L HN 0.232 nan 8.230 nan 0.000 0.432 30 M N -1.063 118.372 119.600 -0.276 0.000 2.117 30 M HA -0.182 4.285 4.480 -0.022 0.000 0.262 30 M C 2.173 178.378 176.300 -0.158 0.000 1.065 30 M CA 1.933 57.064 55.300 -0.282 0.000 1.114 30 M CB -0.460 31.833 32.600 -0.511 0.000 1.361 30 M HN 0.329 nan 8.290 nan 0.000 0.408 31 S N 0.920 116.545 115.700 -0.126 0.000 2.382 31 S HA -0.124 4.333 4.470 -0.022 0.000 0.228 31 S C 1.778 176.370 174.600 -0.012 0.000 1.027 31 S CA 1.040 59.205 58.200 -0.058 0.000 0.991 31 S CB -0.517 62.655 63.200 -0.046 0.000 0.823 31 S HN 0.318 nan 8.310 nan 0.000 0.469 32 L N 1.729 122.945 121.223 -0.012 0.000 2.056 32 L HA 0.146 4.473 4.340 -0.022 0.000 0.207 32 L C 1.995 178.954 176.870 0.149 0.000 1.078 32 L CA 1.376 56.241 54.840 0.041 0.000 0.749 32 L CB -0.524 41.535 42.059 0.000 0.000 0.901 32 L HN 0.252 nan 8.230 nan 0.000 0.433 33 I N -0.930 119.696 120.570 0.093 0.000 2.226 33 I HA -0.310 3.847 4.170 -0.022 0.000 0.245 33 I C 2.258 178.490 176.117 0.191 0.000 1.100 33 I CA 1.475 62.855 61.300 0.133 0.000 1.374 33 I CB -0.152 37.873 38.000 0.041 0.000 1.057 33 I HN 0.223 nan 8.210 nan 0.000 0.413 34 I N 0.395 121.031 120.570 0.110 0.000 2.406 34 I HA -0.183 3.974 4.170 -0.022 0.000 0.249 34 I C 1.476 177.650 176.117 0.095 0.000 1.122 34 I CA 1.053 62.414 61.300 0.103 0.000 1.431 34 I CB -0.213 37.824 38.000 0.061 0.000 1.087 34 I HN 0.257 nan 8.210 nan 0.000 0.424 35 N N -0.146 118.599 118.700 0.076 0.000 2.236 35 N HA 0.116 4.843 4.740 -0.022 0.000 0.196 35 N C -0.100 175.424 175.510 0.024 0.000 1.114 35 N CA 0.305 53.383 53.050 0.046 0.000 0.859 35 N CB 0.752 39.254 38.487 0.024 0.000 0.982 35 N HN 0.169 nan 8.380 nan 0.000 0.493 36 T N 0.379 114.941 114.554 0.013 0.000 2.888 36 T HA 0.317 4.654 4.350 -0.022 0.000 0.284 36 T C -0.597 173.937 174.700 -0.276 0.000 1.017 36 T CA -0.564 61.442 62.100 -0.157 0.000 1.022 36 T CB 1.651 70.341 68.868 -0.297 0.000 1.013 36 T HN -0.028 nan 8.240 nan 0.000 0.465 37 F N 3.255 122.967 119.950 -0.398 0.000 2.438 37 F HA 0.509 5.025 4.527 -0.018 0.000 0.356 37 F C -1.231 174.232 175.800 -0.563 0.000 1.099 37 F CA -0.650 57.162 58.000 -0.312 0.000 1.185 37 F CB 0.200 39.102 39.000 -0.164 0.000 1.115 37 F HN 0.481 nan 8.300 nan 0.000 0.526 38 Y N 3.693 123.467 120.300 -0.877 0.000 2.425 38 Y HA 0.382 4.923 4.550 -0.015 0.000 0.344 38 Y C 0.246 175.567 175.900 -0.965 0.000 0.969 38 Y CA -0.986 56.727 58.100 -0.645 0.000 1.052 38 Y CB 1.770 40.060 38.460 -0.283 0.000 1.215 38 Y HN 0.663 nan 8.280 nan 0.000 0.451 39 S N 1.124 116.598 115.700 -0.377 0.000 2.655 39 S HA 0.213 4.670 4.470 -0.022 0.000 0.265 39 S C 0.443 175.033 174.600 -0.017 0.000 1.240 39 S CA -0.195 57.923 58.200 -0.136 0.000 0.986 39 S CB 0.673 63.928 63.200 0.092 0.000 0.985 39 S HN 0.975 nan 8.310 nan 0.000 0.562 40 N N -0.389 118.335 118.700 0.041 0.000 2.776 40 N HA -0.165 4.562 4.740 -0.022 0.000 0.249 40 N C 0.457 175.983 175.510 0.027 0.000 1.111 40 N CA 0.646 53.728 53.050 0.053 0.000 0.711 40 N CB -0.912 37.602 38.487 0.045 0.000 1.065 40 N HN 0.718 nan 8.380 nan 0.000 0.556 41 K N 0.590 121.022 120.400 0.053 0.000 2.283 41 K HA -0.171 4.136 4.320 -0.022 0.000 0.202 41 K C 1.773 178.419 176.600 0.076 0.000 1.048 41 K CA 1.448 57.764 56.287 0.048 0.000 0.948 41 K CB -0.057 32.479 32.500 0.060 0.000 0.742 41 K HN 0.547 nan 8.250 nan 0.000 0.458 42 E N 1.594 121.848 120.200 0.090 0.000 2.267 42 E HA -0.227 4.110 4.350 -0.022 0.000 0.197 42 E C 1.735 178.152 176.600 -0.305 0.000 0.998 42 E CA 1.344 57.730 56.400 -0.024 0.000 0.830 42 E CB -0.710 29.089 29.700 0.165 0.000 0.751 42 E HN 0.475 nan 8.360 nan 0.000 0.491 43 I N 0.234 120.628 120.570 -0.293 0.000 2.850 43 I HA -0.141 4.016 4.170 -0.022 0.000 0.266 43 I C 2.256 178.164 176.117 -0.348 0.000 1.257 43 I CA 0.762 61.807 61.300 -0.425 0.000 1.465 43 I CB -1.075 36.723 38.000 -0.336 0.000 1.091 43 I HN 0.164 nan 8.210 nan 0.000 0.467 44 F N 0.868 120.650 119.950 -0.280 0.000 2.120 44 F HA -0.211 4.301 4.527 -0.024 0.000 0.300 44 F C 1.929 177.590 175.800 -0.232 0.000 1.095 44 F CA 1.636 59.478 58.000 -0.263 0.000 1.249 44 F CB -1.198 37.620 39.000 -0.303 0.000 0.995 44 F HN 0.195 nan 8.300 nan 0.000 0.480 45 L N 0.979 121.260 121.223 -1.570 0.000 2.072 45 L HA -0.023 4.304 4.340 -0.022 0.000 0.205 45 L C 2.802 179.391 176.870 -0.468 0.000 1.079 45 L CA 1.629 55.824 54.840 -1.074 0.000 0.752 45 L CB -0.997 40.411 42.059 -1.085 0.000 0.906 45 L HN 0.285 nan 8.230 nan 0.000 0.436 46 R N -0.564 119.695 120.500 -0.402 0.000 2.103 46 R HA -0.198 4.129 4.340 -0.022 0.000 0.242 46 R C 2.035 178.234 176.300 -0.169 0.000 1.142 46 R CA 1.760 57.724 56.100 -0.227 0.000 0.960 46 R CB -0.145 30.022 30.300 -0.221 0.000 0.858 46 R HN 0.405 nan 8.270 nan 0.000 0.439 47 E N 0.680 120.771 120.200 -0.182 0.000 2.077 47 E HA -0.185 4.152 4.350 -0.022 0.000 0.193 47 E C 2.172 178.722 176.600 -0.083 0.000 0.989 47 E CA 1.050 57.382 56.400 -0.114 0.000 0.800 47 E CB -0.303 29.334 29.700 -0.105 0.000 0.746 47 E HN 0.386 nan 8.360 nan 0.000 0.452 48 L N 0.460 121.625 121.223 -0.097 0.000 2.017 48 L HA -0.169 4.158 4.340 -0.022 0.000 0.208 48 L C 2.554 179.394 176.870 -0.050 0.000 1.073 48 L CA 1.010 55.818 54.840 -0.052 0.000 0.745 48 L CB -0.377 41.659 42.059 -0.039 0.000 0.894 48 L HN 0.078 nan 8.230 nan 0.000 0.432 49 I N -1.085 119.441 120.570 -0.073 0.000 2.286 49 I HA -0.261 3.896 4.170 -0.022 0.000 0.248 49 I C 2.507 178.615 176.117 -0.016 0.000 1.115 49 I CA 1.091 62.367 61.300 -0.040 0.000 1.392 49 I CB -0.237 37.733 38.000 -0.051 0.000 1.065 49 I HN 0.171 nan 8.210 nan 0.000 0.418 50 S N 0.854 116.538 115.700 -0.027 0.000 2.383 50 S HA -0.121 4.336 4.470 -0.022 0.000 0.227 50 S C 1.740 176.336 174.600 -0.007 0.000 1.026 50 S CA 1.117 59.314 58.200 -0.006 0.000 0.981 50 S CB -0.369 62.821 63.200 -0.017 0.000 0.818 50 S HN 0.448 nan 8.310 nan 0.000 0.472 51 N N 1.805 120.491 118.700 -0.024 0.000 2.120 51 N HA -0.016 4.711 4.740 -0.022 0.000 0.188 51 N C 1.850 177.338 175.510 -0.037 0.000 1.024 51 N CA 1.165 54.195 53.050 -0.033 0.000 0.852 51 N CB -0.682 37.781 38.487 -0.039 0.000 1.003 51 N HN 0.255 nan 8.380 nan 0.000 0.424 52 S N 0.409 116.089 115.700 -0.034 0.000 2.359 52 S HA -0.138 4.319 4.470 -0.022 0.000 0.224 52 S C 2.113 176.673 174.600 -0.067 0.000 1.035 52 S CA 1.268 59.439 58.200 -0.048 0.000 1.018 52 S CB -0.480 62.702 63.200 -0.029 0.000 0.876 52 S HN 0.407 nan 8.310 nan 0.000 0.448 53 S N 1.327 117.024 115.700 -0.004 0.000 2.374 53 S HA -0.203 4.254 4.470 -0.022 0.000 0.227 53 S C 1.490 176.124 174.600 0.056 0.000 1.037 53 S CA 1.687 59.930 58.200 0.071 0.000 1.024 53 S CB -0.639 62.665 63.200 0.174 0.000 0.861 53 S HN 0.400 nan 8.310 nan 0.000 0.456 54 D N 1.091 121.510 120.400 0.032 0.000 2.117 54 D HA 0.018 4.645 4.640 -0.022 0.000 0.197 54 D C 2.171 178.469 176.300 -0.003 0.000 0.987 54 D CA 1.327 55.344 54.000 0.028 0.000 0.829 54 D CB -0.610 40.192 40.800 0.005 0.000 0.961 54 D HN 0.498 nan 8.370 nan 0.000 0.460 55 A N 0.171 122.962 122.820 -0.048 0.000 1.968 55 A HA -0.045 4.262 4.320 -0.022 0.000 0.217 55 A C 2.308 179.824 177.584 -0.114 0.000 1.169 55 A CA 0.641 52.637 52.037 -0.068 0.000 0.638 55 A CB -0.583 18.370 19.000 -0.078 0.000 0.812 55 A HN 0.187 nan 8.150 nan 0.000 0.446 56 L N -0.490 120.601 121.223 -0.221 0.000 2.056 56 L HA -0.175 4.152 4.340 -0.022 0.000 0.207 56 L C 2.085 178.830 176.870 -0.209 0.000 1.078 56 L CA 1.308 55.895 54.840 -0.421 0.000 0.749 56 L CB -0.595 40.822 42.059 -1.070 0.000 0.901 56 L HN 0.265 nan 8.230 nan 0.000 0.433 57 D N 0.359 120.765 120.400 0.010 0.000 2.116 57 D HA -0.207 4.420 4.640 -0.022 0.000 0.193 57 D C 2.190 178.630 176.300 0.233 0.000 0.998 57 D CA 1.333 55.487 54.000 0.256 0.000 0.836 57 D CB -0.071 40.900 40.800 0.284 0.000 0.951 57 D HN 0.266 nan 8.370 nan 0.000 0.449 58 K N -0.125 120.340 120.400 0.109 0.000 2.026 58 K HA -0.129 4.178 4.320 -0.022 0.000 0.208 58 K C 2.172 178.811 176.600 0.065 0.000 1.048 58 K CA 0.552 56.895 56.287 0.092 0.000 0.929 58 K CB -0.198 32.324 32.500 0.036 0.000 0.713 58 K HN 0.068 nan 8.250 nan 0.000 0.439 59 I N 1.494 122.059 120.570 -0.008 0.000 2.315 59 I HA -0.233 3.924 4.170 -0.022 0.000 0.248 59 I C 2.358 178.457 176.117 -0.029 0.000 1.117 59 I CA 1.280 62.554 61.300 -0.044 0.000 1.404 59 I CB -0.197 37.743 38.000 -0.101 0.000 1.071 59 I HN 0.038 nan 8.210 nan 0.000 0.419 60 R N -0.751 119.732 120.500 -0.030 0.000 2.080 60 R HA -0.241 4.086 4.340 -0.022 0.000 0.236 60 R C 2.337 178.552 176.300 -0.141 0.000 1.137 60 R CA 2.216 58.261 56.100 -0.092 0.000 0.943 60 R CB -0.615 29.624 30.300 -0.101 0.000 0.846 60 R HN 0.402 nan 8.270 nan 0.000 0.431 61 Y N 0.444 120.757 120.300 0.020 0.000 2.263 61 Y HA -0.054 4.485 4.550 -0.018 0.000 0.292 61 Y C 2.160 178.062 175.900 0.004 0.000 1.130 61 Y CA 1.421 59.529 58.100 0.014 0.000 1.179 61 Y CB 0.099 38.569 38.460 0.016 0.000 0.998 61 Y HN 0.215 nan 8.280 nan 0.000 0.532 62 E N -0.395 119.888 120.200 0.139 0.000 2.268 62 E HA -0.163 4.174 4.350 -0.022 0.000 0.195 62 E C 2.172 178.791 176.600 0.030 0.000 0.995 62 E CA 1.216 57.658 56.400 0.071 0.000 0.836 62 E CB -0.154 29.576 29.700 0.050 0.000 0.763 62 E HN 0.438 nan 8.360 nan 0.000 0.491 63 S N 0.468 116.171 115.700 0.005 0.000 2.489 63 S HA -0.020 4.437 4.470 -0.022 0.000 0.228 63 S C 1.954 176.548 174.600 -0.010 0.000 0.995 63 S CA 0.250 58.441 58.200 -0.016 0.000 0.934 63 S CB -0.232 62.945 63.200 -0.038 0.000 0.771 63 S HN 0.169 nan 8.310 nan 0.000 0.522 64 L N 1.155 122.378 121.223 -0.001 0.000 2.141 64 L HA -0.035 4.292 4.340 -0.022 0.000 0.209 64 L C 2.785 179.665 176.870 0.017 0.000 1.094 64 L CA 1.400 56.243 54.840 0.004 0.000 0.763 64 L CB -1.063 41.008 42.059 0.019 0.000 0.908 64 L HN 0.365 nan 8.230 nan 0.000 0.437 65 T N -1.968 112.602 114.554 0.026 0.000 2.809 65 T HA -0.084 4.253 4.350 -0.022 0.000 0.260 65 T C 0.616 175.324 174.700 0.013 0.000 1.039 65 T CA 0.920 63.033 62.100 0.023 0.000 1.141 65 T CB -0.018 68.868 68.868 0.030 0.000 0.869 65 T HN 0.094 nan 8.240 nan 0.000 0.437 66 D N 0.929 121.335 120.400 0.010 0.000 2.375 66 D HA 0.304 4.931 4.640 -0.022 0.000 0.259 66 D C -2.232 174.065 176.300 -0.005 0.000 1.235 66 D CA -2.484 51.518 54.000 0.004 0.000 0.924 66 D CB 1.664 42.468 40.800 0.007 0.000 1.143 66 D HN -0.073 nan 8.370 nan 0.000 0.529 67 P HA -0.123 nan 4.420 nan 0.000 0.219 67 P C 1.301 178.590 177.300 -0.018 0.000 1.146 67 P CA 0.871 63.962 63.100 -0.015 0.000 0.808 67 P CB 0.139 31.831 31.700 -0.013 0.000 0.779 68 S N -0.650 115.042 115.700 -0.014 0.000 2.547 68 S HA -0.078 4.379 4.470 -0.022 0.000 0.235 68 S C 1.612 176.199 174.600 -0.022 0.000 0.980 68 S CA 0.674 58.865 58.200 -0.015 0.000 0.941 68 S CB -0.900 62.295 63.200 -0.008 0.000 0.763 68 S HN 0.189 nan 8.310 nan 0.000 0.532 69 K N 0.701 121.086 120.400 -0.026 0.000 2.362 69 K HA 0.164 4.471 4.320 -0.022 0.000 0.200 69 K C 1.103 177.669 176.600 -0.057 0.000 1.046 69 K CA 0.701 56.962 56.287 -0.043 0.000 0.952 69 K CB -0.296 32.178 32.500 -0.044 0.000 0.753 69 K HN 0.461 nan 8.250 nan 0.000 0.466 70 L N 0.582 121.776 121.223 -0.048 0.000 2.611 70 L HA 0.013 4.340 4.340 -0.022 0.000 0.229 70 L C 0.865 177.707 176.870 -0.046 0.000 1.137 70 L CA -0.133 54.675 54.840 -0.054 0.000 0.901 70 L CB -0.010 42.018 42.059 -0.051 0.000 1.098 70 L HN -0.007 nan 8.230 nan 0.000 0.456 71 D N 0.461 120.839 120.400 -0.037 0.000 2.149 71 D HA -0.167 4.460 4.640 -0.022 0.000 0.198 71 D C 2.121 178.400 176.300 -0.034 0.000 0.990 71 D CA 1.699 55.681 54.000 -0.030 0.000 0.839 71 D CB 0.045 40.832 40.800 -0.022 0.000 0.948 71 D HN 0.320 nan 8.370 nan 0.000 0.460 72 S N -0.768 114.906 115.700 -0.043 0.000 2.720 72 S HA 0.377 4.834 4.470 -0.022 0.000 0.222 72 S C 0.919 175.486 174.600 -0.055 0.000 0.958 72 S CA 0.165 58.337 58.200 -0.046 0.000 0.943 72 S CB 0.132 63.300 63.200 -0.053 0.000 0.779 72 S HN 0.318 nan 8.310 nan 0.000 0.526 73 G N 0.772 109.537 108.800 -0.059 0.000 2.760 73 G HA2 0.045 3.992 3.960 -0.022 0.000 0.540 73 G HA3 0.045 3.992 3.960 -0.022 0.000 0.540 73 G C -0.180 174.670 174.900 -0.083 0.000 1.476 73 G CA -0.813 44.245 45.100 -0.070 0.000 0.949 73 G HN 0.095 nan 8.290 nan 0.000 0.633 74 K N 0.238 120.592 120.400 -0.077 0.000 2.262 74 K HA 0.069 4.376 4.320 -0.022 0.000 0.200 74 K C 0.828 177.369 176.600 -0.098 0.000 1.049 74 K CA 0.388 56.632 56.287 -0.073 0.000 0.979 74 K CB 0.460 32.930 32.500 -0.049 0.000 0.773 74 K HN 0.608 nan 8.250 nan 0.000 0.474 75 E N 1.700 121.815 120.200 -0.141 0.000 2.324 75 E HA 0.110 4.447 4.350 -0.022 0.000 0.271 75 E C -0.763 175.653 176.600 -0.305 0.000 1.028 75 E CA -0.007 56.268 56.400 -0.209 0.000 0.890 75 E CB 0.630 30.158 29.700 -0.287 0.000 1.004 75 E HN 0.098 nan 8.360 nan 0.000 0.431 76 L N 6.003 127.119 121.223 -0.178 0.000 2.295 76 L HA 0.446 4.773 4.340 -0.022 0.000 0.281 76 L C 0.061 176.941 176.870 0.016 0.000 1.018 76 L CA -0.453 54.303 54.840 -0.139 0.000 0.841 76 L CB 0.147 42.175 42.059 -0.052 0.000 1.218 76 L HN 0.653 nan 8.230 nan 0.000 0.424 77 H N 2.357 121.416 119.070 -0.020 0.000 2.902 77 H HA 0.673 5.215 4.556 -0.023 0.000 0.297 77 H C -1.581 173.754 175.328 0.011 0.000 1.406 77 H CA -1.187 54.885 56.048 0.040 0.000 1.134 77 H CB 1.945 31.750 29.762 0.071 0.000 1.833 77 H HN 0.313 nan 8.280 nan 0.000 0.527 78 I N 1.399 122.085 120.570 0.193 0.000 2.499 78 I HA 0.254 4.411 4.170 -0.022 0.000 0.288 78 I C -1.072 175.046 176.117 0.001 0.000 1.048 78 I CA -0.502 60.848 61.300 0.083 0.000 1.062 78 I CB 2.062 40.101 38.000 0.064 0.000 1.238 78 I HN 0.529 nan 8.210 nan 0.000 0.426 79 N N 6.641 125.356 118.700 0.026 0.000 2.321 79 N HA 0.678 5.405 4.740 -0.022 0.000 0.299 79 N C -1.373 174.209 175.510 0.121 0.000 1.048 79 N CA -0.786 52.337 53.050 0.121 0.000 0.836 79 N CB 2.292 40.868 38.487 0.148 0.000 1.269 79 N HN 0.321 nan 8.380 nan 0.000 0.486 80 L N 2.885 124.206 121.223 0.163 0.000 2.313 80 L HA 0.586 4.913 4.340 -0.022 0.000 0.283 80 L C -0.744 176.233 176.870 0.178 0.000 1.013 80 L CA -0.665 54.246 54.840 0.119 0.000 0.816 80 L CB 1.325 43.424 42.059 0.067 0.000 1.236 80 L HN 0.470 nan 8.230 nan 0.000 0.419 81 I N 4.688 125.328 120.570 0.117 0.000 2.563 81 I HA 0.273 4.430 4.170 -0.022 0.000 0.276 81 I C -2.347 173.811 176.117 0.068 0.000 1.074 81 I CA -1.578 59.785 61.300 0.106 0.000 1.124 81 I CB 1.625 39.644 38.000 0.032 0.000 1.225 81 I HN 0.320 nan 8.210 nan 0.000 0.482 82 P HA 0.132 nan 4.420 nan 0.000 0.275 82 P C -0.891 176.437 177.300 0.046 0.000 1.227 82 P CA -0.272 62.865 63.100 0.062 0.000 0.781 82 P CB 1.105 32.848 31.700 0.072 0.000 0.906 83 N N 2.429 121.147 118.700 0.030 0.000 2.540 83 N HA 0.119 4.846 4.740 -0.022 0.000 0.275 83 N C 0.471 175.996 175.510 0.025 0.000 1.053 83 N CA -0.410 52.654 53.050 0.024 0.000 0.876 83 N CB 1.018 39.512 38.487 0.012 0.000 1.284 83 N HN 0.146 nan 8.380 nan 0.000 0.518 84 K N 1.141 121.558 120.400 0.028 0.000 2.366 84 K HA -0.052 4.255 4.320 -0.022 0.000 0.198 84 K C 1.449 178.064 176.600 0.026 0.000 1.044 84 K CA 0.847 57.150 56.287 0.026 0.000 0.973 84 K CB 0.403 32.917 32.500 0.023 0.000 0.767 84 K HN 0.609 nan 8.250 nan 0.000 0.475 85 Q N 0.507 120.322 119.800 0.026 0.000 2.163 85 Q HA -0.081 4.246 4.340 -0.022 0.000 0.198 85 Q C 0.858 176.879 176.000 0.034 0.000 0.954 85 Q CA 1.197 57.016 55.803 0.027 0.000 0.851 85 Q CB -0.279 28.474 28.738 0.024 0.000 0.928 85 Q HN 0.137 nan 8.270 nan 0.000 0.459 86 D N 1.145 121.566 120.400 0.036 0.000 2.277 86 D HA -0.003 4.624 4.640 -0.022 0.000 0.208 86 D C 0.248 176.583 176.300 0.058 0.000 0.962 86 D CA 0.366 54.396 54.000 0.051 0.000 0.865 86 D CB -0.014 40.809 40.800 0.038 0.000 0.939 86 D HN 0.192 nan 8.370 nan 0.000 0.510 87 R N 0.311 120.835 120.500 0.039 0.000 3.422 87 R HA -0.161 4.166 4.340 -0.022 0.000 0.267 87 R C -0.914 175.395 176.300 0.015 0.000 1.074 87 R CA 0.927 57.049 56.100 0.037 0.000 0.718 87 R CB -2.209 28.121 30.300 0.050 0.000 1.157 87 R HN 0.335 nan 8.270 nan 0.000 0.440 88 T N -1.992 112.550 114.554 -0.020 0.000 2.885 88 T HA 0.651 4.988 4.350 -0.022 0.000 0.285 88 T C -0.394 174.280 174.700 -0.042 0.000 1.019 88 T CA -1.124 60.920 62.100 -0.094 0.000 1.010 88 T CB 2.344 71.092 68.868 -0.200 0.000 1.022 88 T HN 0.155 nan 8.240 nan 0.000 0.466 89 L N 1.800 122.997 121.223 -0.043 0.000 2.349 89 L HA 0.694 5.021 4.340 -0.022 0.000 0.278 89 L C -0.618 176.248 176.870 -0.006 0.000 0.996 89 L CA -0.061 54.788 54.840 0.015 0.000 0.825 89 L CB 1.900 44.009 42.059 0.083 0.000 1.243 89 L HN 0.936 nan 8.230 nan 0.000 0.412 90 T N 6.283 120.842 114.554 0.008 0.000 2.807 90 T HA 0.667 5.004 4.350 -0.022 0.000 0.279 90 T C -0.530 174.185 174.700 0.026 0.000 0.993 90 T CA -0.044 62.057 62.100 0.001 0.000 0.970 90 T CB 0.921 69.781 68.868 -0.014 0.000 0.950 90 T HN 0.374 nan 8.240 nan 0.000 0.441 91 I N 3.330 123.915 120.570 0.026 0.000 2.389 91 I HA 0.459 4.616 4.170 -0.022 0.000 0.288 91 I C -0.504 175.625 176.117 0.021 0.000 0.999 91 I CA -0.657 60.660 61.300 0.028 0.000 1.129 91 I CB 1.762 39.777 38.000 0.025 0.000 1.288 91 I HN 0.297 nan 8.210 nan 0.000 0.444 92 V N 5.201 125.131 119.914 0.025 0.000 2.495 92 V HA 0.591 4.698 4.120 -0.022 0.000 0.298 92 V C -0.743 175.379 176.094 0.046 0.000 1.031 92 V CA -0.575 61.740 62.300 0.026 0.000 0.871 92 V CB 1.848 33.682 31.823 0.018 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.432 93 D N 1.243 121.662 120.400 0.032 0.000 2.477 93 D HA 0.520 5.147 4.640 -0.022 0.000 0.234 93 D C 0.184 176.489 176.300 0.009 0.000 1.048 93 D CA -0.444 53.577 54.000 0.034 0.000 0.959 93 D CB 1.968 42.753 40.800 -0.024 0.000 1.408 93 D HN 0.503 nan 8.370 nan 0.000 0.496 94 T N -1.855 112.685 114.554 -0.024 0.000 3.258 94 T HA 0.522 4.859 4.350 -0.022 0.000 0.259 94 T C 0.903 175.523 174.700 -0.133 0.000 0.963 94 T CA -0.516 61.531 62.100 -0.088 0.000 0.919 94 T CB -0.327 68.446 68.868 -0.157 0.000 1.110 94 T HN 0.533 nan 8.240 nan 0.000 0.550 95 G N 0.859 109.582 108.800 -0.129 0.000 2.486 95 G HA2 0.436 4.383 3.960 -0.022 0.000 0.272 95 G HA3 0.436 4.383 3.960 -0.022 0.000 0.272 95 G C 0.788 175.614 174.900 -0.122 0.000 1.426 95 G CA -0.709 44.303 45.100 -0.146 0.000 1.058 95 G HN 0.426 nan 8.290 nan 0.000 0.531 96 I N -0.305 120.199 120.570 -0.110 0.000 2.676 96 I HA 0.194 4.351 4.170 -0.022 0.000 0.259 96 I C 1.432 177.471 176.117 -0.131 0.000 1.194 96 I CA 1.480 62.696 61.300 -0.140 0.000 1.473 96 I CB -0.480 37.469 38.000 -0.083 0.000 1.096 96 I HN 0.943 nan 8.210 nan 0.000 0.443 97 G N 0.993 109.771 108.800 -0.036 0.000 2.782 97 G HA2 -0.258 3.689 3.960 -0.022 0.000 0.228 97 G HA3 -0.258 3.689 3.960 -0.022 0.000 0.228 97 G C -0.460 174.526 174.900 0.144 0.000 1.372 97 G CA -0.228 44.894 45.100 0.036 0.000 0.862 97 G HN 0.217 nan 8.290 nan 0.000 0.547 98 M N 1.033 120.710 119.600 0.128 0.000 2.393 98 M HA 0.464 4.931 4.480 -0.022 0.000 0.299 98 M C 0.816 177.148 176.300 0.053 0.000 1.103 98 M CA -0.374 54.958 55.300 0.054 0.000 0.910 98 M CB 2.487 35.052 32.600 -0.058 0.000 1.659 98 M HN 1.075 nan 8.290 nan 0.000 0.445 99 T N -1.627 112.870 114.554 -0.096 0.000 2.726 99 T HA 0.229 4.566 4.350 -0.022 0.000 0.294 99 T C 0.995 175.560 174.700 -0.225 0.000 1.013 99 T CA -0.493 61.530 62.100 -0.128 0.000 0.996 99 T CB 1.224 69.953 68.868 -0.232 0.000 1.016 99 T HN 0.826 nan 8.240 nan 0.000 0.529 100 K N 0.253 120.383 120.400 -0.449 0.000 2.032 100 K HA -0.136 4.171 4.320 -0.022 0.000 0.209 100 K C 2.463 178.860 176.600 -0.340 0.000 1.048 100 K CA 1.422 57.280 56.287 -0.715 0.000 0.927 100 K CB -0.877 31.096 32.500 -0.878 0.000 0.712 100 K HN 0.728 nan 8.250 nan 0.000 0.441 101 A N 1.355 124.036 122.820 -0.231 0.000 1.930 101 A HA -0.169 4.138 4.320 -0.022 0.000 0.217 101 A C 1.621 179.116 177.584 -0.147 0.000 1.175 101 A CA 1.855 53.798 52.037 -0.155 0.000 0.627 101 A CB -0.476 18.458 19.000 -0.111 0.000 0.815 101 A HN 0.380 nan 8.150 nan 0.000 0.443 102 D N 0.233 120.539 120.400 -0.158 0.000 2.104 102 D HA -0.149 4.478 4.640 -0.022 0.000 0.194 102 D C 1.950 178.146 176.300 -0.174 0.000 0.994 102 D CA 1.069 54.981 54.000 -0.147 0.000 0.830 102 D CB -0.383 40.335 40.800 -0.136 0.000 0.959 102 D HN 0.441 nan 8.370 nan 0.000 0.452 103 L N 0.385 121.496 121.223 -0.186 0.000 1.994 103 L HA -0.153 4.174 4.340 -0.022 0.000 0.208 103 L C 2.574 179.355 176.870 -0.148 0.000 1.071 103 L CA 0.858 55.579 54.840 -0.198 0.000 0.745 103 L CB -0.304 41.706 42.059 -0.082 0.000 0.892 103 L HN 0.026 nan 8.230 nan 0.000 0.431 104 I N -0.276 120.216 120.570 -0.130 0.000 2.226 104 I HA -0.309 3.848 4.170 -0.022 0.000 0.245 104 I C 1.968 178.043 176.117 -0.071 0.000 1.100 104 I CA 1.710 62.920 61.300 -0.149 0.000 1.374 104 I CB -0.372 37.413 38.000 -0.358 0.000 1.057 104 I HN 0.361 nan 8.210 nan 0.000 0.413 105 N N 0.374 119.023 118.700 -0.085 0.000 2.220 105 N HA -0.087 4.640 4.740 -0.022 0.000 0.182 105 N C 1.501 176.989 175.510 -0.038 0.000 1.023 105 N CA 0.843 53.869 53.050 -0.039 0.000 0.856 105 N CB 0.014 38.473 38.487 -0.046 0.000 0.997 105 N HN 0.243 nan 8.380 nan 0.000 0.429 106 N N 0.611 119.248 118.700 -0.105 0.000 2.354 106 N HA 0.053 4.780 4.740 -0.022 0.000 0.179 106 N C 0.340 175.740 175.510 -0.183 0.000 1.021 106 N CA 0.639 53.611 53.050 -0.131 0.000 0.887 106 N CB 0.231 38.605 38.487 -0.187 0.000 0.974 106 N HN 0.209 nan 8.380 nan 0.000 0.437 107 L N -0.548 120.510 121.223 -0.274 0.000 3.108 107 L HA 0.449 4.776 4.340 -0.022 0.000 0.251 107 L C 0.955 177.797 176.870 -0.047 0.000 1.315 107 L CA -0.280 54.332 54.840 -0.380 0.000 1.048 107 L CB 0.441 41.846 42.059 -1.090 0.000 1.432 107 L HN 0.166 nan 8.230 nan 0.000 0.543 108 G N -0.451 108.449 108.800 0.166 0.000 3.685 108 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.215 108 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.215 108 G C 0.995 176.167 174.900 0.454 0.000 0.987 108 G CA 0.457 45.842 45.100 0.476 0.000 0.884 108 G HN 0.255 nan 8.290 nan 0.000 0.406 109 T N -0.590 114.152 114.554 0.314 0.000 3.009 109 T HA 0.387 4.724 4.350 -0.022 0.000 0.258 109 T C 1.056 175.858 174.700 0.169 0.000 1.063 109 T CA 0.435 62.684 62.100 0.249 0.000 1.139 109 T CB 0.289 69.264 68.868 0.178 0.000 0.890 109 T HN 0.121 nan 8.240 nan 0.000 0.471 110 I N 2.660 123.310 120.570 0.132 0.000 2.396 110 I HA 0.552 4.709 4.170 -0.022 0.000 0.292 110 I C 0.932 177.111 176.117 0.103 0.000 0.999 110 I CA -1.672 59.685 61.300 0.094 0.000 1.310 110 I CB 0.375 38.410 38.000 0.059 0.000 1.404 110 I HN 0.298 nan 8.210 nan 0.000 0.496 111 A N 7.754 130.625 122.820 0.086 0.000 2.498 111 A HA 0.195 4.502 4.320 -0.022 0.000 0.239 111 A C 0.288 177.918 177.584 0.076 0.000 1.068 111 A CA -0.092 51.993 52.037 0.080 0.000 0.766 111 A CB 0.084 19.122 19.000 0.064 0.000 1.003 111 A HN 0.587 nan 8.150 nan 0.000 0.497 112 K N 1.866 122.316 120.400 0.084 0.000 2.206 112 K HA 0.247 4.554 4.320 -0.022 0.000 0.264 112 K C 1.208 177.859 176.600 0.084 0.000 0.967 112 K CA 0.209 56.548 56.287 0.086 0.000 0.844 112 K CB 1.692 34.259 32.500 0.113 0.000 1.099 112 K HN 0.837 nan 8.250 nan 0.000 0.441 113 S N 0.941 116.686 115.700 0.075 0.000 2.447 113 S HA -0.091 4.366 4.470 -0.022 0.000 0.233 113 S C 1.578 176.243 174.600 0.107 0.000 1.006 113 S CA 1.120 59.364 58.200 0.074 0.000 0.957 113 S CB -0.080 63.153 63.200 0.054 0.000 0.773 113 S HN 0.729 nan 8.310 nan 0.000 0.507 114 G N 0.687 109.572 108.800 0.140 0.000 2.777 114 G HA2 0.084 4.031 3.960 -0.022 0.000 0.211 114 G HA3 0.084 4.031 3.960 -0.022 0.000 0.211 114 G C 1.217 176.280 174.900 0.272 0.000 1.149 114 G CA 0.670 45.917 45.100 0.245 0.000 0.785 114 G HN 0.523 nan 8.290 nan 0.000 0.536 115 T N 1.194 115.850 114.554 0.170 0.000 2.665 115 T HA -0.137 4.200 4.350 -0.022 0.000 0.268 115 T C 2.314 177.073 174.700 0.098 0.000 1.035 115 T CA 1.492 63.669 62.100 0.128 0.000 1.151 115 T CB -0.109 68.798 68.868 0.065 0.000 0.862 115 T HN 0.308 nan 8.240 nan 0.000 0.438 116 K N 0.988 121.439 120.400 0.084 0.000 2.025 116 K HA 0.098 4.405 4.320 -0.022 0.000 0.207 116 K C 2.765 179.393 176.600 0.047 0.000 1.049 116 K CA 1.059 57.374 56.287 0.047 0.000 0.933 116 K CB -0.350 32.177 32.500 0.046 0.000 0.714 116 K HN 0.276 nan 8.250 nan 0.000 0.438 117 A N 1.231 124.127 122.820 0.128 0.000 1.917 117 A HA -0.219 4.088 4.320 -0.022 0.000 0.219 117 A C 2.023 179.614 177.584 0.013 0.000 1.182 117 A CA 1.483 53.630 52.037 0.183 0.000 0.633 117 A CB -0.733 18.509 19.000 0.403 0.000 0.819 117 A HN 0.352 nan 8.150 nan 0.000 0.448 118 F N 0.177 119.923 119.950 -0.340 0.000 2.146 118 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 118 F C 2.315 177.855 175.800 -0.434 0.000 1.096 118 F CA 1.700 59.169 58.000 -0.884 0.000 1.275 118 F CB -0.435 38.043 39.000 -0.869 0.000 1.008 118 F HN 0.151 nan 8.300 nan 0.000 0.480 119 M N -0.087 119.280 119.600 -0.389 0.000 2.159 119 M HA -0.221 4.246 4.480 -0.022 0.000 0.263 119 M C 2.248 178.373 176.300 -0.292 0.000 1.063 119 M CA 2.126 57.204 55.300 -0.370 0.000 1.110 119 M CB -0.685 31.812 32.600 -0.172 0.000 1.374 119 M HN 0.295 nan 8.290 nan 0.000 0.411 120 E N 0.839 120.924 120.200 -0.191 0.000 2.051 120 E HA -0.186 4.151 4.350 -0.022 0.000 0.192 120 E C 1.977 178.495 176.600 -0.137 0.000 0.991 120 E CA 1.417 57.748 56.400 -0.115 0.000 0.799 120 E CB -0.047 29.628 29.700 -0.041 0.000 0.748 120 E HN 0.435 nan 8.360 nan 0.000 0.449 121 A N 0.839 123.550 122.820 -0.182 0.000 1.940 121 A HA -0.161 4.146 4.320 -0.022 0.000 0.219 121 A C 2.144 179.608 177.584 -0.199 0.000 1.176 121 A CA 1.364 53.319 52.037 -0.137 0.000 0.631 121 A CB -0.604 18.340 19.000 -0.094 0.000 0.814 121 A HN 0.395 nan 8.150 nan 0.000 0.446 122 L N -0.505 120.480 121.223 -0.398 0.000 2.131 122 L HA -0.067 4.260 4.340 -0.022 0.000 0.206 122 L C 2.402 179.184 176.870 -0.147 0.000 1.087 122 L CA 1.857 56.485 54.840 -0.353 0.000 0.767 122 L CB -0.503 41.145 42.059 -0.684 0.000 0.917 122 L HN 0.472 nan 8.230 nan 0.000 0.441 123 Q N -1.139 118.573 119.800 -0.147 0.000 2.436 123 Q HA 0.040 4.367 4.340 -0.022 0.000 0.209 123 Q C 1.725 177.695 176.000 -0.050 0.000 0.965 123 Q CA 0.827 56.583 55.803 -0.078 0.000 0.910 123 Q CB -0.096 28.596 28.738 -0.076 0.000 0.980 123 Q HN 0.568 nan 8.270 nan 0.000 0.491 124 A N -0.112 122.677 122.820 -0.051 0.000 2.275 124 A HA 0.378 4.685 4.320 -0.022 0.000 0.212 124 A C 1.349 178.930 177.584 -0.005 0.000 1.201 124 A CA 0.653 52.677 52.037 -0.021 0.000 0.843 124 A CB -0.009 18.984 19.000 -0.012 0.000 0.873 124 A HN 0.396 nan 8.150 nan 0.000 0.492 125 G N -1.973 106.822 108.800 -0.007 0.000 2.163 125 G HA2 0.152 4.099 3.960 -0.022 0.000 0.213 125 G HA3 0.152 4.099 3.960 -0.022 0.000 0.213 125 G C 0.436 175.358 174.900 0.037 0.000 0.991 125 G CA 0.063 45.175 45.100 0.020 0.000 0.653 125 G HN 1.517 nan 8.290 nan 0.000 0.518 126 A N 0.103 122.935 122.820 0.020 0.000 2.483 126 A HA 0.462 4.769 4.320 -0.022 0.000 0.238 126 A C 0.519 178.148 177.584 0.075 0.000 1.070 126 A CA 0.614 52.682 52.037 0.053 0.000 0.770 126 A CB 0.299 19.329 19.000 0.051 0.000 1.008 126 A HN 0.359 nan 8.150 nan 0.000 0.497 127 D N 0.746 121.207 120.400 0.102 0.000 2.341 127 D HA 0.108 4.735 4.640 -0.022 0.000 0.245 127 D C 1.129 177.497 176.300 0.112 0.000 1.106 127 D CA -0.307 53.756 54.000 0.106 0.000 0.905 127 D CB 0.915 41.772 40.800 0.094 0.000 1.202 127 D HN 0.384 nan 8.370 nan 0.000 0.426 128 I N 2.836 123.442 120.570 0.060 0.000 2.530 128 I HA -0.229 3.928 4.170 -0.022 0.000 0.257 128 I C 2.227 178.371 176.117 0.045 0.000 1.179 128 I CA 1.210 62.510 61.300 -0.000 0.000 1.440 128 I CB -0.390 37.476 38.000 -0.224 0.000 1.087 128 I HN 0.306 nan 8.210 nan 0.000 0.440 129 S N -0.176 115.542 115.700 0.030 0.000 2.419 129 S HA -0.179 4.278 4.470 -0.022 0.000 0.235 129 S C 1.965 176.586 174.600 0.035 0.000 1.019 129 S CA 1.163 59.362 58.200 -0.001 0.000 0.982 129 S CB -0.243 62.960 63.200 0.005 0.000 0.789 129 S HN 0.406 nan 8.310 nan 0.000 0.490 130 M N 0.901 120.581 119.600 0.134 0.000 2.539 130 M HA 0.054 4.521 4.480 -0.022 0.000 0.261 130 M C 1.858 178.211 176.300 0.088 0.000 1.069 130 M CA 0.534 55.964 55.300 0.216 0.000 1.081 130 M CB -1.349 31.511 32.600 0.432 0.000 1.412 130 M HN 0.458 nan 8.290 nan 0.000 0.482 131 I N 0.298 120.734 120.570 -0.224 0.000 2.248 131 I HA -0.247 3.910 4.170 -0.022 0.000 0.248 131 I C 2.183 178.116 176.117 -0.306 0.000 1.107 131 I CA 1.627 62.482 61.300 -0.741 0.000 1.373 131 I CB -0.321 37.333 38.000 -0.578 0.000 1.055 131 I HN 0.325 nan 8.210 nan 0.000 0.418 132 G N -0.643 108.071 108.800 -0.143 0.000 2.422 132 G HA2 -0.314 3.633 3.960 -0.022 0.000 0.218 132 G HA3 -0.314 3.633 3.960 -0.022 0.000 0.218 132 G C 1.510 176.366 174.900 -0.073 0.000 1.146 132 G CA 0.654 45.699 45.100 -0.091 0.000 0.769 132 G HN 0.420 nan 8.290 nan 0.000 0.547 133 Q N -0.817 118.934 119.800 -0.082 0.000 2.291 133 Q HA 0.070 4.397 4.340 -0.022 0.000 0.205 133 Q C 1.516 177.331 176.000 -0.308 0.000 0.970 133 Q CA 0.796 56.482 55.803 -0.196 0.000 0.876 133 Q CB -0.174 28.403 28.738 -0.268 0.000 0.935 133 Q HN 0.627 nan 8.270 nan 0.000 0.455 134 F N -1.656 118.196 119.950 -0.164 0.000 2.765 134 F HA 0.255 4.773 4.527 -0.016 0.000 0.302 134 F C 1.509 177.262 175.800 -0.079 0.000 1.111 134 F CA 0.421 58.351 58.000 -0.116 0.000 1.359 134 F CB 0.572 39.470 39.000 -0.170 0.000 1.097 134 F HN 0.100 nan 8.300 nan 0.000 0.577 135 G N 0.676 109.499 108.800 0.038 0.000 2.148 135 G HA2 -0.282 3.665 3.960 -0.022 0.000 0.254 135 G HA3 -0.282 3.665 3.960 -0.022 0.000 0.254 135 G C 0.526 175.472 174.900 0.076 0.000 0.981 135 G CA 0.502 45.624 45.100 0.036 0.000 0.670 135 G HN 0.609 nan 8.290 nan 0.000 0.528 136 V N -2.872 117.088 119.914 0.077 0.000 2.991 136 V HA 0.706 4.813 4.120 -0.022 0.000 0.355 136 V C 1.796 177.968 176.094 0.130 0.000 1.384 136 V CA 0.941 63.352 62.300 0.186 0.000 1.171 136 V CB 0.059 32.022 31.823 0.233 0.000 1.190 136 V HN 0.798 nan 8.190 nan 0.000 0.540 137 G N 0.692 109.496 108.800 0.008 0.000 2.448 137 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.219 137 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.219 137 G C 1.116 175.994 174.900 -0.037 0.000 1.127 137 G CA 1.196 46.269 45.100 -0.046 0.000 0.766 137 G HN 0.620 nan 8.290 nan 0.000 0.552 138 F N 1.081 120.905 119.950 -0.210 0.000 2.147 138 F HA -0.180 4.329 4.527 -0.030 0.000 0.301 138 F C 2.130 177.748 175.800 -0.303 0.000 1.084 138 F CA 1.161 58.951 58.000 -0.350 0.000 1.268 138 F CB -0.228 38.415 39.000 -0.596 0.000 1.009 138 F HN 0.232 nan 8.300 nan 0.000 0.486 139 Y N 0.464 120.683 120.300 -0.134 0.000 2.571 139 Y HA -0.075 4.455 4.550 -0.035 0.000 0.294 139 Y C 2.794 178.638 175.900 -0.092 0.000 1.141 139 Y CA 0.847 58.870 58.100 -0.129 0.000 1.308 139 Y CB -1.223 37.234 38.460 -0.004 0.000 1.002 139 Y HN 0.226 nan 8.280 nan 0.000 0.551 140 S N -0.258 115.418 115.700 -0.040 0.000 2.465 140 S HA -0.223 4.234 4.470 -0.022 0.000 0.241 140 S C 2.241 176.776 174.600 -0.109 0.000 1.000 140 S CA 0.690 58.858 58.200 -0.054 0.000 0.964 140 S CB -0.619 62.546 63.200 -0.059 0.000 0.763 140 S HN 0.391 nan 8.310 nan 0.000 0.512 141 A N 0.737 123.395 122.820 -0.270 0.000 1.978 141 A HA -0.039 4.268 4.320 -0.022 0.000 0.220 141 A C 1.745 179.044 177.584 -0.475 0.000 1.170 141 A CA 1.290 53.074 52.037 -0.422 0.000 0.636 141 A CB -1.041 17.557 19.000 -0.671 0.000 0.810 141 A HN 0.677 nan 8.150 nan 0.000 0.448 142 Y N -0.236 119.950 120.300 -0.189 0.000 2.529 142 Y HA 0.148 4.682 4.550 -0.026 0.000 0.290 142 Y C 1.784 177.630 175.900 -0.089 0.000 1.177 142 Y CA 0.229 58.266 58.100 -0.106 0.000 1.305 142 Y CB -0.325 38.109 38.460 -0.043 0.000 1.047 142 Y HN 0.208 nan 8.280 nan 0.000 0.522 143 L N -0.786 120.418 121.223 -0.032 0.000 2.141 143 L HA -0.155 4.172 4.340 -0.022 0.000 0.209 143 L C 2.010 178.814 176.870 -0.109 0.000 1.094 143 L CA 1.367 56.181 54.840 -0.044 0.000 0.763 143 L CB -0.392 41.626 42.059 -0.068 0.000 0.908 143 L HN 0.282 nan 8.230 nan 0.000 0.437 144 V N -5.008 114.733 119.914 -0.288 0.000 3.612 144 V HA 0.495 4.602 4.120 -0.022 0.000 0.268 144 V C 0.682 176.622 176.094 -0.257 0.000 1.365 144 V CA 0.034 62.132 62.300 -0.337 0.000 1.044 144 V CB 0.081 31.444 31.823 -0.767 0.000 0.820 144 V HN 0.103 nan 8.190 nan 0.000 0.444 145 A N 1.392 124.049 122.820 -0.273 0.000 2.342 145 A HA 0.680 4.987 4.320 -0.022 0.000 0.323 145 A C 0.873 178.423 177.584 -0.056 0.000 1.125 145 A CA 0.097 52.013 52.037 -0.202 0.000 0.785 145 A CB 1.226 20.024 19.000 -0.337 0.000 1.221 145 A HN 0.521 nan 8.150 nan 0.000 0.463 146 E N 1.593 121.819 120.200 0.044 0.000 2.230 146 E HA 0.036 4.373 4.350 -0.022 0.000 0.192 146 E C 0.461 177.180 176.600 0.198 0.000 0.987 146 E CA 0.735 57.214 56.400 0.132 0.000 0.841 146 E CB 0.178 29.936 29.700 0.096 0.000 0.783 146 E HN 0.474 nan 8.360 nan 0.000 0.481 147 K N 0.654 121.149 120.400 0.158 0.000 2.498 147 K HA 0.419 4.726 4.320 -0.022 0.000 0.254 147 K C -1.908 174.821 176.600 0.214 0.000 0.933 147 K CA -0.710 55.704 56.287 0.210 0.000 0.806 147 K CB 2.690 35.231 32.500 0.068 0.000 1.301 147 K HN -0.050 nan 8.250 nan 0.000 0.432 148 V N 2.502 122.580 119.914 0.273 0.000 2.588 148 V HA 0.451 4.558 4.120 -0.022 0.000 0.304 148 V C -0.778 175.621 176.094 0.507 0.000 1.042 148 V CA -0.699 61.772 62.300 0.285 0.000 0.877 148 V CB 1.988 33.877 31.823 0.110 0.000 0.996 148 V HN 0.868 nan 8.190 nan 0.000 0.425 149 T N 3.975 118.781 114.554 0.419 0.000 2.807 149 T HA 0.604 4.941 4.350 -0.022 0.000 0.279 149 T C -0.517 174.390 174.700 0.345 0.000 0.993 149 T CA -0.428 61.927 62.100 0.424 0.000 0.970 149 T CB 1.675 70.745 68.868 0.337 0.000 0.950 149 T HN 0.346 nan 8.240 nan 0.000 0.441 150 V N 5.198 125.350 119.914 0.397 0.000 2.350 150 V HA 0.417 4.524 4.120 -0.022 0.000 0.285 150 V C -0.486 175.718 176.094 0.183 0.000 1.014 150 V CA -0.904 61.506 62.300 0.183 0.000 0.831 150 V CB 1.151 32.943 31.823 -0.052 0.000 1.000 150 V HN 0.730 nan 8.190 nan 0.000 0.433 151 I N 3.916 124.561 120.570 0.125 0.000 2.359 151 I HA 0.597 4.754 4.170 -0.022 0.000 0.294 151 I C 0.289 176.454 176.117 0.080 0.000 0.987 151 I CA 0.138 61.508 61.300 0.117 0.000 1.225 151 I CB 1.524 39.578 38.000 0.090 0.000 1.366 151 I HN 0.612 nan 8.210 nan 0.000 0.466 152 T N 5.326 119.942 114.554 0.103 0.000 2.923 152 T HA 0.551 4.888 4.350 -0.022 0.000 0.311 152 T C -1.135 173.633 174.700 0.113 0.000 1.183 152 T CA -0.639 61.512 62.100 0.085 0.000 1.020 152 T CB 1.602 70.508 68.868 0.063 0.000 1.165 152 T HN 0.546 nan 8.240 nan 0.000 0.482 153 K N 2.672 123.122 120.400 0.083 0.000 2.541 153 K HA 0.458 4.765 4.320 -0.022 0.000 0.250 153 K C -1.539 175.121 176.600 0.099 0.000 0.950 153 K CA -0.734 55.604 56.287 0.085 0.000 0.805 153 K CB 0.798 33.315 32.500 0.029 0.000 1.166 153 K HN 0.696 nan 8.250 nan 0.000 0.430 154 H N 3.264 122.361 119.070 0.045 0.000 2.529 154 H HA 0.440 4.981 4.556 -0.025 0.000 0.348 154 H C -0.605 174.738 175.328 0.024 0.000 1.152 154 H CA -0.575 55.490 56.048 0.028 0.000 1.202 154 H CB 1.264 31.049 29.762 0.039 0.000 1.562 154 H HN 0.641 nan 8.280 nan 0.000 0.515 155 N N 2.884 121.523 118.700 -0.102 0.000 2.353 155 N HA -0.096 4.631 4.740 -0.022 0.000 0.248 155 N C 0.083 175.732 175.510 0.232 0.000 1.240 155 N CA 0.966 54.033 53.050 0.028 0.000 0.862 155 N CB 0.187 38.627 38.487 -0.078 0.000 1.086 155 N HN 0.653 nan 8.380 nan 0.000 0.453 156 D N -1.264 119.211 120.400 0.125 0.000 3.076 156 D HA -0.193 4.434 4.640 -0.022 0.000 0.218 156 D C -0.513 175.856 176.300 0.116 0.000 1.156 156 D CA 1.184 55.249 54.000 0.109 0.000 0.921 156 D CB -0.668 40.195 40.800 0.104 0.000 1.113 156 D HN 0.552 nan 8.370 nan 0.000 0.418 157 D N -0.331 120.155 120.400 0.143 0.000 2.559 157 D HA 0.353 4.980 4.640 -0.022 0.000 0.250 157 D C -0.180 176.169 176.300 0.081 0.000 1.135 157 D CA -0.394 53.694 54.000 0.146 0.000 0.955 157 D CB 1.427 42.357 40.800 0.217 0.000 1.442 157 D HN -0.129 nan 8.370 nan 0.000 0.471 158 E N 0.059 120.257 120.200 -0.003 0.000 2.342 158 E HA 0.158 4.495 4.350 -0.022 0.000 0.257 158 E C -0.296 176.076 176.600 -0.380 0.000 1.150 158 E CA -0.459 55.800 56.400 -0.235 0.000 0.926 158 E CB 0.906 30.378 29.700 -0.379 0.000 1.074 158 E HN 0.257 nan 8.360 nan 0.000 0.449 159 Q N 1.218 120.815 119.800 -0.339 0.000 2.286 159 Q HA 0.158 4.485 4.340 -0.022 0.000 0.257 159 Q C -1.619 174.151 176.000 -0.384 0.000 0.941 159 Q CA -0.012 55.659 55.803 -0.220 0.000 0.912 159 Q CB 0.407 29.087 28.738 -0.097 0.000 1.192 159 Q HN 0.347 nan 8.270 nan 0.000 0.410 160 Y N 0.983 121.322 120.300 0.065 0.000 2.509 160 Y HA 0.687 5.225 4.550 -0.020 0.000 0.341 160 Y C -0.242 175.725 175.900 0.112 0.000 1.038 160 Y CA -1.032 57.121 58.100 0.088 0.000 1.089 160 Y CB 2.163 40.679 38.460 0.095 0.000 1.241 160 Y HN 0.661 nan 8.280 nan 0.000 0.468 161 A N 1.931 124.938 122.820 0.312 0.000 2.319 161 A HA 0.504 4.811 4.320 -0.022 0.000 0.310 161 A C -1.846 175.950 177.584 0.353 0.000 1.152 161 A CA -0.558 51.648 52.037 0.281 0.000 0.783 161 A CB 0.291 19.412 19.000 0.202 0.000 1.184 161 A HN 0.870 nan 8.150 nan 0.000 0.474 162 W N 2.171 123.565 121.300 0.157 0.000 2.496 162 W HA 0.653 5.306 4.660 -0.012 0.000 0.327 162 W C -0.220 176.420 176.519 0.201 0.000 1.086 162 W CA -0.163 57.286 57.345 0.174 0.000 1.222 162 W CB 0.951 30.453 29.460 0.070 0.000 1.304 162 W HN 0.736 nan 8.180 nan 0.000 0.547 163 E N 3.785 123.967 120.200 -0.030 0.000 2.321 163 E HA 0.451 4.788 4.350 -0.022 0.000 0.278 163 E C -1.760 174.619 176.600 -0.369 0.000 0.902 163 E CA -0.608 55.787 56.400 -0.008 0.000 0.758 163 E CB 2.171 31.925 29.700 0.090 0.000 1.213 163 E HN 0.252 nan 8.360 nan 0.000 0.426 164 S N 1.459 117.103 115.700 -0.093 0.000 2.543 164 S HA 0.333 4.790 4.470 -0.022 0.000 0.271 164 S C -0.881 173.913 174.600 0.323 0.000 1.148 164 S CA -0.537 57.708 58.200 0.075 0.000 0.914 164 S CB 1.636 64.924 63.200 0.146 0.000 1.096 164 S HN 0.345 nan 8.310 nan 0.000 0.471 165 S N 2.835 118.673 115.700 0.230 0.000 2.561 165 S HA 0.624 5.081 4.470 -0.022 0.000 0.245 165 S C 0.833 175.540 174.600 0.179 0.000 1.001 165 S CA 0.199 58.546 58.200 0.246 0.000 1.002 165 S CB -0.302 62.978 63.200 0.134 0.000 0.805 165 S HN 1.521 nan 8.310 nan 0.000 0.458 166 A N 1.284 124.191 122.820 0.144 0.000 5.699 166 A HA 0.094 4.401 4.320 -0.022 0.000 0.280 166 A C 1.468 179.113 177.584 0.101 0.000 2.071 166 A CA 0.550 52.593 52.037 0.009 0.000 0.714 166 A CB -1.868 17.005 19.000 -0.212 0.000 1.162 166 A HN 1.780 nan 8.150 nan 0.000 0.363 167 G N -2.094 106.734 108.800 0.047 0.000 2.175 167 G HA2 0.299 4.246 3.960 -0.022 0.000 0.265 167 G HA3 0.299 4.246 3.960 -0.022 0.000 0.265 167 G C 1.391 176.355 174.900 0.107 0.000 0.979 167 G CA 1.220 46.358 45.100 0.063 0.000 0.663 167 G HN 3.184 nan 8.290 nan 0.000 0.533 168 G N -2.654 106.273 108.800 0.211 0.000 2.201 168 G HA2 0.095 4.042 3.960 -0.022 0.000 0.212 168 G HA3 0.095 4.042 3.960 -0.022 0.000 0.212 168 G C 0.241 175.345 174.900 0.340 0.000 0.994 168 G CA 0.671 45.948 45.100 0.294 0.000 0.644 168 G HN 1.785 nan 8.290 nan 0.000 0.508 169 S N -0.534 115.308 115.700 0.237 0.000 2.632 169 S HA 0.919 5.376 4.470 -0.022 0.000 0.289 169 S C -0.670 173.895 174.600 -0.059 0.000 1.115 169 S CA -0.210 57.970 58.200 -0.034 0.000 0.889 169 S CB 2.104 65.252 63.200 -0.087 0.000 1.116 169 S HN 1.315 nan 8.310 nan 0.000 0.486 170 F N -0.833 118.856 119.950 -0.434 0.000 2.643 170 F HA 0.869 5.387 4.527 -0.016 0.000 0.314 170 F C -0.473 175.143 175.800 -0.307 0.000 1.096 170 F CA -0.893 56.793 58.000 -0.524 0.000 0.953 170 F CB 1.089 39.498 39.000 -0.985 0.000 1.345 170 F HN 0.582 nan 8.300 nan 0.000 0.468 171 T N -0.363 114.104 114.554 -0.145 0.000 2.908 171 T HA 0.835 5.172 4.350 -0.022 0.000 0.290 171 T C -1.439 173.330 174.700 0.115 0.000 1.034 171 T CA -0.812 61.266 62.100 -0.038 0.000 1.010 171 T CB 1.682 70.527 68.868 -0.039 0.000 1.068 171 T HN 0.771 nan 8.240 nan 0.000 0.481 172 V N 2.385 122.439 119.914 0.233 0.000 2.709 172 V HA 0.817 4.924 4.120 -0.022 0.000 0.308 172 V C -0.363 175.876 176.094 0.243 0.000 1.062 172 V CA -1.032 61.440 62.300 0.287 0.000 0.901 172 V CB 1.897 33.919 31.823 0.332 0.000 1.003 172 V HN 1.202 nan 8.190 nan 0.000 0.425 173 R N 1.036 121.693 120.500 0.262 0.000 2.707 173 R HA 0.593 4.920 4.340 -0.022 0.000 0.272 173 R C -0.980 175.488 176.300 0.280 0.000 1.011 173 R CA -0.664 55.572 56.100 0.227 0.000 0.893 173 R CB 1.609 31.992 30.300 0.138 0.000 1.233 173 R HN 0.481 nan 8.270 nan 0.000 0.464 174 T N 1.828 116.504 114.554 0.203 0.000 2.867 174 T HA -0.038 4.299 4.350 -0.022 0.000 0.297 174 T C -0.320 174.384 174.700 0.007 0.000 0.989 174 T CA 0.517 62.624 62.100 0.013 0.000 1.159 174 T CB 0.325 69.163 68.868 -0.049 0.000 0.928 174 T HN 0.453 nan 8.240 nan 0.000 0.538 175 D N 2.186 122.563 120.400 -0.038 0.000 2.317 175 D HA 0.158 4.785 4.640 -0.022 0.000 0.252 175 D C 1.226 177.515 176.300 -0.018 0.000 1.174 175 D CA -0.359 53.645 54.000 0.005 0.000 0.866 175 D CB 0.827 41.641 40.800 0.023 0.000 1.127 175 D HN 0.554 nan 8.370 nan 0.000 0.467 176 T N 0.496 115.052 114.554 0.003 0.000 3.122 176 T HA 0.351 4.688 4.350 -0.022 0.000 0.250 176 T C 1.090 175.792 174.700 0.004 0.000 1.067 176 T CA -0.312 61.786 62.100 -0.003 0.000 0.966 176 T CB 0.174 69.044 68.868 0.003 0.000 1.002 176 T HN 0.255 nan 8.240 nan 0.000 0.542 177 G N 0.829 109.637 108.800 0.012 0.000 2.489 177 G HA2 0.311 4.258 3.960 -0.022 0.000 0.271 177 G HA3 0.311 4.258 3.960 -0.022 0.000 0.271 177 G C -0.476 174.427 174.900 0.005 0.000 1.427 177 G CA -0.878 44.230 45.100 0.015 0.000 1.057 177 G HN 0.522 nan 8.290 nan 0.000 0.532 178 E N 0.768 120.972 120.200 0.006 0.000 2.606 178 E HA 0.068 4.405 4.350 -0.022 0.000 0.248 178 E C -1.956 174.642 176.600 -0.004 0.000 1.005 178 E CA -1.035 55.364 56.400 -0.001 0.000 0.946 178 E CB 0.217 29.915 29.700 -0.003 0.000 0.928 178 E HN -0.009 nan 8.360 nan 0.000 0.494 179 P HA -0.004 nan 4.420 nan 0.000 0.268 179 P C -0.791 176.502 177.300 -0.011 0.000 1.204 179 P CA 0.610 63.702 63.100 -0.013 0.000 0.768 179 P CB 0.571 32.261 31.700 -0.016 0.000 0.842 180 M N 1.126 120.720 119.600 -0.010 0.000 2.537 180 M HA 0.422 4.889 4.480 -0.022 0.000 0.324 180 M C 1.637 177.928 176.300 -0.015 0.000 1.187 180 M CA -0.557 54.737 55.300 -0.010 0.000 0.993 180 M CB 1.617 34.215 32.600 -0.003 0.000 1.666 180 M HN 0.340 nan 8.290 nan 0.000 0.461 181 G N 1.007 109.795 108.800 -0.020 0.000 2.414 181 G HA2 -0.040 3.907 3.960 -0.022 0.000 0.215 181 G HA3 -0.040 3.907 3.960 -0.022 0.000 0.215 181 G C 0.508 175.389 174.900 -0.033 0.000 1.188 181 G CA 0.538 45.622 45.100 -0.027 0.000 0.783 181 G HN 0.671 nan 8.290 nan 0.000 0.537 182 R N -1.776 118.701 120.500 -0.038 0.000 2.736 182 R HA 0.496 4.823 4.340 -0.022 0.000 0.250 182 R C -0.524 175.747 176.300 -0.049 0.000 1.098 182 R CA 0.314 56.384 56.100 -0.050 0.000 0.978 182 R CB 0.517 30.767 30.300 -0.083 0.000 1.263 182 R HN 0.858 nan 8.270 nan 0.000 0.460 183 G N 0.934 109.712 108.800 -0.037 0.000 2.302 183 G HA2 0.098 4.045 3.960 -0.022 0.000 0.264 183 G HA3 0.098 4.045 3.960 -0.022 0.000 0.264 183 G C -1.577 173.314 174.900 -0.014 0.000 1.335 183 G CA -0.370 44.708 45.100 -0.037 0.000 0.982 183 G HN 0.552 nan 8.290 nan 0.000 0.473 184 T N 0.385 114.928 114.554 -0.017 0.000 2.916 184 T HA 0.626 4.963 4.350 -0.022 0.000 0.298 184 T C -0.728 173.970 174.700 -0.003 0.000 1.031 184 T CA -0.544 61.548 62.100 -0.014 0.000 0.993 184 T CB 1.885 70.727 68.868 -0.044 0.000 1.045 184 T HN 0.735 nan 8.240 nan 0.000 0.454 185 K N 2.797 123.204 120.400 0.012 0.000 2.450 185 K HA 0.669 4.976 4.320 -0.022 0.000 0.257 185 K C -1.430 175.190 176.600 0.033 0.000 0.953 185 K CA -0.610 55.689 56.287 0.020 0.000 0.844 185 K CB 1.095 33.608 32.500 0.022 0.000 1.103 185 K HN 0.357 nan 8.250 nan 0.000 0.429 186 V N 6.314 126.246 119.914 0.031 0.000 2.398 186 V HA 0.436 4.543 4.120 -0.022 0.000 0.286 186 V C -0.214 175.897 176.094 0.028 0.000 1.026 186 V CA -0.726 61.603 62.300 0.049 0.000 0.868 186 V CB 1.272 33.128 31.823 0.055 0.000 0.982 186 V HN 0.708 nan 8.190 nan 0.000 0.443 187 I N 6.027 126.615 120.570 0.030 0.000 2.382 187 I HA 0.409 4.566 4.170 -0.022 0.000 0.285 187 I C -0.581 175.470 176.117 -0.109 0.000 1.007 187 I CA -0.329 60.935 61.300 -0.060 0.000 1.142 187 I CB 1.452 39.409 38.000 -0.072 0.000 1.289 187 I HN 0.351 nan 8.210 nan 0.000 0.453 188 L N 5.969 127.101 121.223 -0.153 0.000 2.255 188 L HA 0.373 4.700 4.340 -0.022 0.000 0.289 188 L C -0.024 176.724 176.870 -0.203 0.000 1.046 188 L CA -0.598 54.148 54.840 -0.156 0.000 0.816 188 L CB 0.257 42.220 42.059 -0.161 0.000 1.197 188 L HN 0.508 nan 8.230 nan 0.000 0.427 189 H N 5.462 124.510 119.070 -0.037 0.000 2.911 189 H HA 0.265 4.808 4.556 -0.022 0.000 0.273 189 H C -0.060 175.245 175.328 -0.037 0.000 1.157 189 H CA -0.367 55.674 56.048 -0.012 0.000 1.402 189 H CB 0.759 30.532 29.762 0.018 0.000 1.463 189 H HN 0.436 nan 8.280 nan 0.000 0.475 190 L N 3.138 124.379 121.223 0.029 0.000 2.426 190 L HA 0.087 4.414 4.340 -0.022 0.000 0.271 190 L C 0.965 177.852 176.870 0.028 0.000 1.169 190 L CA -0.158 54.677 54.840 -0.008 0.000 0.836 190 L CB 0.621 42.678 42.059 -0.003 0.000 1.112 190 L HN 0.382 nan 8.230 nan 0.000 0.465 191 K N 1.689 122.098 120.400 0.015 0.000 2.469 191 K HA -0.087 4.220 4.320 -0.022 0.000 0.274 191 K C 1.010 177.634 176.600 0.039 0.000 0.983 191 K CA 0.078 56.386 56.287 0.035 0.000 0.974 191 K CB 0.563 33.084 32.500 0.036 0.000 0.913 191 K HN 0.551 nan 8.250 nan 0.000 0.493 192 E N 1.582 121.806 120.200 0.041 0.000 2.130 192 E HA -0.245 4.092 4.350 -0.022 0.000 0.196 192 E C 0.821 177.442 176.600 0.035 0.000 0.998 192 E CA 1.809 58.231 56.400 0.036 0.000 0.806 192 E CB 0.150 29.870 29.700 0.033 0.000 0.738 192 E HN 0.615 nan 8.360 nan 0.000 0.459 193 D N -0.732 119.694 120.400 0.042 0.000 2.328 193 D HA -0.078 4.549 4.640 -0.022 0.000 0.226 193 D C 0.635 176.966 176.300 0.051 0.000 1.066 193 D CA 0.208 54.235 54.000 0.045 0.000 0.861 193 D CB 0.228 41.063 40.800 0.059 0.000 0.912 193 D HN 0.106 nan 8.370 nan 0.000 0.521 194 Q N 0.143 119.978 119.800 0.057 0.000 2.157 194 Q HA 0.093 4.420 4.340 -0.022 0.000 0.229 194 Q C 1.091 177.135 176.000 0.074 0.000 0.827 194 Q CA 0.200 56.063 55.803 0.100 0.000 1.055 194 Q CB 0.684 29.503 28.738 0.135 0.000 1.157 194 Q HN 0.453 nan 8.270 nan 0.000 0.482 195 T N -2.288 112.274 114.554 0.014 0.000 3.098 195 T HA -0.134 4.203 4.350 -0.022 0.000 0.266 195 T C 1.479 176.147 174.700 -0.053 0.000 1.145 195 T CA 1.022 63.125 62.100 0.004 0.000 1.092 195 T CB -0.025 68.846 68.868 0.005 0.000 0.908 195 T HN 0.506 nan 8.240 nan 0.000 0.526 196 E N 0.473 120.567 120.200 -0.177 0.000 2.209 196 E HA -0.223 4.114 4.350 -0.022 0.000 0.196 196 E C 0.874 177.291 176.600 -0.305 0.000 0.993 196 E CA 1.004 57.228 56.400 -0.292 0.000 0.819 196 E CB -0.735 28.699 29.700 -0.443 0.000 0.745 196 E HN 0.673 nan 8.360 nan 0.000 0.477 197 Y N 0.746 121.092 120.300 0.076 0.000 2.477 197 Y HA 0.196 4.735 4.550 -0.018 0.000 0.303 197 Y C 1.496 177.451 175.900 0.091 0.000 1.202 197 Y CA 0.259 58.434 58.100 0.124 0.000 1.282 197 Y CB 0.070 38.667 38.460 0.229 0.000 1.071 197 Y HN 0.042 nan 8.280 nan 0.000 0.510 198 L N -0.780 120.515 121.223 0.120 0.000 2.616 198 L HA 0.136 4.463 4.340 -0.022 0.000 0.229 198 L C 0.433 177.334 176.870 0.052 0.000 1.110 198 L CA 0.101 54.990 54.840 0.083 0.000 0.884 198 L CB 0.158 42.249 42.059 0.054 0.000 1.115 198 L HN -0.030 nan 8.230 nan 0.000 0.481 199 E N 1.038 121.257 120.200 0.031 0.000 2.259 199 E HA -0.003 4.334 4.350 -0.022 0.000 0.281 199 E C 0.574 177.189 176.600 0.024 0.000 1.027 199 E CA -0.000 56.408 56.400 0.013 0.000 0.838 199 E CB 1.793 31.483 29.700 -0.017 0.000 1.066 199 E HN 0.144 nan 8.360 nan 0.000 0.401 200 E N 3.885 124.096 120.200 0.018 0.000 2.070 200 E HA -0.285 4.052 4.350 -0.022 0.000 0.197 200 E C 1.799 178.404 176.600 0.008 0.000 1.004 200 E CA 1.346 57.754 56.400 0.013 0.000 0.805 200 E CB 0.177 29.879 29.700 0.003 0.000 0.744 200 E HN 0.379 nan 8.360 nan 0.000 0.451 201 R N 0.097 120.598 120.500 0.002 0.000 2.075 201 R HA -0.156 4.171 4.340 -0.022 0.000 0.232 201 R C 2.510 178.814 176.300 0.005 0.000 1.126 201 R CA 1.581 57.680 56.100 -0.002 0.000 0.963 201 R CB -0.132 30.163 30.300 -0.007 0.000 0.858 201 R HN -0.032 nan 8.270 nan 0.000 0.435 202 R N 0.815 121.319 120.500 0.008 0.000 2.092 202 R HA -0.020 4.307 4.340 -0.022 0.000 0.231 202 R C 2.034 178.380 176.300 0.077 0.000 1.119 202 R CA 1.529 57.642 56.100 0.023 0.000 0.970 202 R CB -0.485 29.796 30.300 -0.031 0.000 0.864 202 R HN 0.319 nan 8.270 nan 0.000 0.440 203 I N 0.394 121.012 120.570 0.079 0.000 2.202 203 I HA -0.272 3.885 4.170 -0.022 0.000 0.242 203 I C 2.122 178.259 176.117 0.033 0.000 1.091 203 I CA 1.523 62.873 61.300 0.084 0.000 1.368 203 I CB -0.257 37.788 38.000 0.075 0.000 1.058 203 I HN 0.141 nan 8.210 nan 0.000 0.410 204 K N 0.479 120.886 120.400 0.012 0.000 2.063 204 K HA -0.272 4.035 4.320 -0.022 0.000 0.208 204 K C 2.071 178.662 176.600 -0.015 0.000 1.048 204 K CA 1.797 58.077 56.287 -0.012 0.000 0.928 204 K CB -0.245 32.243 32.500 -0.018 0.000 0.713 204 K HN 0.356 nan 8.250 nan 0.000 0.442 205 E N 1.383 121.583 120.200 -0.001 0.000 2.038 205 E HA -0.225 4.112 4.350 -0.022 0.000 0.195 205 E C 2.040 178.633 176.600 -0.012 0.000 1.000 205 E CA 1.729 58.124 56.400 -0.008 0.000 0.803 205 E CB -0.141 29.565 29.700 0.011 0.000 0.750 205 E HN 0.468 nan 8.360 nan 0.000 0.448 206 I N -1.891 118.701 120.570 0.037 0.000 2.617 206 I HA -0.090 4.067 4.170 -0.022 0.000 0.256 206 I C 2.077 178.210 176.117 0.026 0.000 1.167 206 I CA 0.469 61.817 61.300 0.080 0.000 1.469 206 I CB -0.128 37.960 38.000 0.147 0.000 1.098 206 I HN -0.054 nan 8.210 nan 0.000 0.436 207 V N 1.885 121.786 119.914 -0.021 0.000 2.358 207 V HA -0.245 3.862 4.120 -0.022 0.000 0.246 207 V C 2.744 178.785 176.094 -0.090 0.000 1.047 207 V CA 2.310 64.578 62.300 -0.053 0.000 1.035 207 V CB -0.808 30.984 31.823 -0.051 0.000 0.658 207 V HN 0.420 nan 8.190 nan 0.000 0.452 208 K N 0.950 121.293 120.400 -0.095 0.000 2.026 208 K HA -0.188 4.119 4.320 -0.022 0.000 0.208 208 K C 2.167 178.649 176.600 -0.197 0.000 1.048 208 K CA 1.773 57.982 56.287 -0.130 0.000 0.929 208 K CB -0.395 32.047 32.500 -0.096 0.000 0.713 208 K HN 0.356 nan 8.250 nan 0.000 0.439 209 K N -1.222 119.040 120.400 -0.230 0.000 2.103 209 K HA -0.113 4.194 4.320 -0.022 0.000 0.204 209 K C 1.411 177.724 176.600 -0.479 0.000 1.052 209 K CA 1.330 57.381 56.287 -0.393 0.000 0.945 209 K CB 0.021 32.186 32.500 -0.558 0.000 0.722 209 K HN 0.359 nan 8.250 nan 0.000 0.443 210 H N -1.997 116.988 119.070 -0.142 0.000 2.855 210 H HA 0.228 4.772 4.556 -0.020 0.000 0.259 210 H C 0.302 175.529 175.328 -0.169 0.000 0.972 210 H CA 0.242 56.204 56.048 -0.144 0.000 1.213 210 H CB 1.232 30.918 29.762 -0.127 0.000 1.451 210 H HN -0.021 nan 8.280 nan 0.000 0.484 211 S N 0.949 116.597 115.700 -0.087 0.000 2.751 211 S HA 0.123 4.580 4.470 -0.022 0.000 0.247 211 S C 1.351 175.849 174.600 -0.170 0.000 1.103 211 S CA -0.225 57.913 58.200 -0.104 0.000 1.090 211 S CB 1.333 64.494 63.200 -0.064 0.000 0.928 211 S HN 0.300 nan 8.310 nan 0.000 0.502 212 Q N 0.305 119.891 119.800 -0.357 0.000 2.187 212 Q HA 0.081 4.408 4.340 -0.022 0.000 0.199 212 Q C -0.310 175.493 176.000 -0.329 0.000 0.957 212 Q CA 1.177 56.702 55.803 -0.463 0.000 0.857 212 Q CB 0.112 28.381 28.738 -0.782 0.000 0.929 212 Q HN 0.553 nan 8.270 nan 0.000 0.453 213 F N 0.554 120.497 119.950 -0.012 0.000 2.983 213 F HA 0.316 4.828 4.527 -0.026 0.000 0.307 213 F C -0.093 175.697 175.800 -0.016 0.000 1.218 213 F CA -0.737 57.252 58.000 -0.018 0.000 1.323 213 F CB 0.206 39.195 39.000 -0.018 0.000 0.989 213 F HN -0.107 nan 8.300 nan 0.000 0.509 214 I N 0.602 121.236 120.570 0.107 0.000 2.428 214 I HA 0.192 4.349 4.170 -0.022 0.000 0.289 214 I C 1.496 177.633 176.117 0.034 0.000 1.019 214 I CA 0.087 61.440 61.300 0.088 0.000 1.351 214 I CB 1.237 39.288 38.000 0.085 0.000 1.412 214 I HN 0.353 nan 8.210 nan 0.000 0.513 215 G N 6.144 114.903 108.800 -0.068 0.000 3.327 215 G HA2 0.109 4.056 3.960 -0.022 0.000 0.240 215 G HA3 0.109 4.056 3.960 -0.022 0.000 0.240 215 G C -0.231 174.248 174.900 -0.702 0.000 1.222 215 G CA 0.188 45.085 45.100 -0.338 0.000 0.871 215 G HN 0.498 nan 8.290 nan 0.000 0.525 216 Y N -0.572 119.750 120.300 0.037 0.000 2.553 216 Y HA 0.440 4.975 4.550 -0.025 0.000 0.347 216 Y C -2.177 173.749 175.900 0.044 0.000 1.019 216 Y CA -2.770 55.354 58.100 0.041 0.000 1.032 216 Y CB 1.876 40.364 38.460 0.047 0.000 1.284 216 Y HN -0.125 nan 8.280 nan 0.000 0.466 217 P HA 0.271 nan 4.420 nan 0.000 0.271 217 P C -0.748 176.613 177.300 0.102 0.000 1.216 217 P CA 0.285 63.454 63.100 0.115 0.000 0.776 217 P CB 1.009 32.776 31.700 0.112 0.000 0.881 218 I N 1.796 122.387 120.570 0.035 0.000 2.433 218 I HA 0.316 4.473 4.170 -0.022 0.000 0.292 218 I C 0.183 176.261 176.117 -0.065 0.000 1.001 218 I CA -0.376 60.924 61.300 -0.000 0.000 1.119 218 I CB 2.057 40.057 38.000 -0.000 0.000 1.289 218 I HN 0.169 nan 8.210 nan 0.000 0.438 219 T N 6.474 120.962 114.554 -0.111 0.000 2.824 219 T HA 0.457 4.794 4.350 -0.022 0.000 0.282 219 T C -0.706 173.826 174.700 -0.280 0.000 0.993 219 T CA -0.420 61.519 62.100 -0.269 0.000 0.967 219 T CB 1.748 70.367 68.868 -0.415 0.000 0.960 219 T HN 0.255 nan 8.240 nan 0.000 0.441 220 L N 4.165 125.191 121.223 -0.327 0.000 2.272 220 L HA 0.635 4.962 4.340 -0.022 0.000 0.289 220 L C -1.539 175.118 176.870 -0.354 0.000 1.032 220 L CA -0.454 54.268 54.840 -0.196 0.000 0.810 220 L CB -0.135 41.861 42.059 -0.105 0.000 1.205 220 L HN 0.500 nan 8.230 nan 0.000 0.422 221 F N 5.124 125.060 119.950 -0.023 0.000 2.385 221 F HA 0.529 5.043 4.527 -0.023 0.000 0.360 221 F C 0.021 175.817 175.800 -0.008 0.000 1.122 221 F CA -0.623 57.366 58.000 -0.018 0.000 1.090 221 F CB 1.542 40.529 39.000 -0.022 0.000 1.150 221 F HN 0.114 nan 8.300 nan 0.000 0.472 222 V N 2.801 122.783 119.914 0.113 0.000 2.384 222 V HA 0.289 4.396 4.120 -0.022 0.000 0.287 222 V C -0.152 175.985 176.094 0.073 0.000 1.020 222 V CA -0.922 61.421 62.300 0.072 0.000 0.850 222 V CB 1.508 33.348 31.823 0.027 0.000 0.987 222 V HN 0.614 nan 8.190 nan 0.000 0.436 223 E N 4.274 124.512 120.200 0.064 0.000 2.360 223 E HA 0.155 4.492 4.350 -0.022 0.000 0.269 223 E C 0.194 176.815 176.600 0.036 0.000 1.022 223 E CA -0.206 56.224 56.400 0.050 0.000 0.887 223 E CB 0.636 30.361 29.700 0.042 0.000 0.990 223 E HN 0.576 nan 8.360 nan 0.000 0.426 224 K N 2.756 123.174 120.400 0.031 0.000 2.504 224 K HA -0.007 4.300 4.320 -0.022 0.000 0.278 224 K C 0.242 176.853 176.600 0.019 0.000 1.025 224 K CA 0.541 56.841 56.287 0.022 0.000 1.093 224 K CB 0.020 32.532 32.500 0.020 0.000 0.873 224 K HN 0.651 nan 8.250 nan 0.000 0.483 225 E N 0.000 120.209 120.200 0.016 0.000 2.725 225 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 225 E CA 0.000 56.408 56.400 0.014 0.000 0.976 225 E CB 0.000 29.706 29.700 0.010 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440