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 3nsz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 G N 2.374 111.190 108.800 0.026 0.000 2.741 3 G HA2 0.019 4.098 3.960 0.199 0.000 0.222 3 G HA3 0.019 4.098 3.960 0.199 0.000 0.222 3 G C -3.106 171.830 174.900 0.061 0.000 1.364 3 G CA -0.354 44.767 45.100 0.035 0.000 0.866 3 G HN 0.542 nan 8.290 nan 0.000 0.555 4 P HA 0.424 nan 4.420 nan 0.000 0.272 4 P C 0.321 177.737 177.300 0.192 0.000 1.223 4 P CA -0.316 62.888 63.100 0.173 0.000 0.784 4 P CB 0.847 32.677 31.700 0.217 0.000 0.923 5 V N 4.733 124.796 119.914 0.249 0.000 2.555 5 V HA 0.127 4.366 4.120 0.199 0.000 0.286 5 V C -1.720 174.583 176.094 0.348 0.000 1.044 5 V CA -1.121 61.306 62.300 0.211 0.000 1.026 5 V CB 0.003 31.886 31.823 0.099 0.000 0.981 5 V HN 0.600 nan 8.190 nan 0.000 0.480 6 P HA 0.262 nan 4.420 nan 0.000 0.272 6 P C -0.595 176.919 177.300 0.357 0.000 1.240 6 P CA -0.069 63.181 63.100 0.250 0.000 0.791 6 P CB 0.685 32.463 31.700 0.130 0.000 0.978 7 S N 0.462 116.388 115.700 0.376 0.000 2.564 7 S HA 0.681 5.270 4.470 0.199 0.000 0.274 7 S C -1.169 173.623 174.600 0.320 0.000 1.124 7 S CA -0.783 57.674 58.200 0.429 0.000 0.869 7 S CB 1.012 64.614 63.200 0.670 0.000 1.105 7 S HN 0.307 nan 8.310 nan 0.000 0.472 8 R N 1.194 121.871 120.500 0.296 0.000 2.744 8 R HA 0.722 5.181 4.340 0.199 0.000 0.279 8 R C -0.508 175.940 176.300 0.247 0.000 0.977 8 R CA -0.765 55.506 56.100 0.285 0.000 0.906 8 R CB 1.826 32.257 30.300 0.217 0.000 1.197 8 R HN 0.765 nan 8.270 nan 0.000 0.463 9 A N 1.597 124.532 122.820 0.192 0.000 2.483 9 A HA 0.079 4.518 4.320 0.199 0.000 0.238 9 A C 0.710 178.368 177.584 0.124 0.000 1.070 9 A CA 0.108 52.175 52.037 0.050 0.000 0.770 9 A CB 0.321 19.197 19.000 -0.208 0.000 1.008 9 A HN 0.826 nan 8.150 nan 0.000 0.497 10 R N 0.175 120.733 120.500 0.097 0.000 2.240 10 R HA 0.072 4.532 4.340 0.199 0.000 0.203 10 R C 0.211 176.524 176.300 0.022 0.000 1.011 10 R CA 1.149 57.289 56.100 0.067 0.000 1.007 10 R CB -0.271 30.059 30.300 0.050 0.000 0.911 10 R HN 0.728 nan 8.270 nan 0.000 0.468 11 V N -4.472 115.444 119.914 0.004 0.000 2.962 11 V HA 0.325 4.564 4.120 0.199 0.000 0.313 11 V C -0.682 175.411 176.094 -0.002 0.000 1.099 11 V CA -1.344 60.848 62.300 -0.179 0.000 0.971 11 V CB 1.372 32.903 31.823 -0.487 0.000 1.028 11 V HN 0.352 nan 8.190 nan 0.000 0.430 12 Y N 0.543 120.911 120.300 0.112 0.000 3.396 12 Y HA -0.253 4.417 4.550 0.200 0.000 0.214 12 Y C 1.555 177.663 175.900 0.346 0.000 1.203 12 Y CA 0.970 59.159 58.100 0.148 0.000 1.401 12 Y CB -2.942 35.484 38.460 -0.056 0.000 1.409 12 Y HN 0.907 nan 8.280 nan 0.000 0.594 13 T N -1.522 113.272 114.554 0.399 0.000 2.737 13 T HA -0.140 4.329 4.350 0.199 0.000 0.265 13 T C 1.101 176.033 174.700 0.388 0.000 1.038 13 T CA 1.683 64.047 62.100 0.440 0.000 1.144 13 T CB 0.015 69.058 68.868 0.292 0.000 0.866 13 T HN 0.442 nan 8.240 nan 0.000 0.434 14 D N 1.256 121.817 120.400 0.268 0.000 2.501 14 D HA 0.173 4.933 4.640 0.199 0.000 0.226 14 D C 1.965 178.341 176.300 0.126 0.000 1.198 14 D CA 0.071 54.143 54.000 0.120 0.000 0.830 14 D CB 0.450 41.290 40.800 0.067 0.000 1.014 14 D HN 0.371 nan 8.370 nan 0.000 0.496 15 V N -1.128 118.926 119.914 0.234 0.000 2.407 15 V HA -0.181 4.058 4.120 0.199 0.000 0.248 15 V C 1.695 177.866 176.094 0.129 0.000 1.055 15 V CA 1.314 63.734 62.300 0.201 0.000 1.049 15 V CB -0.399 31.532 31.823 0.181 0.000 0.662 15 V HN 0.027 nan 8.190 nan 0.000 0.455 16 N N 1.260 120.022 118.700 0.102 0.000 2.300 16 N HA -0.094 4.766 4.740 0.199 0.000 0.179 16 N C 2.163 177.682 175.510 0.014 0.000 1.016 16 N CA 2.038 55.142 53.050 0.090 0.000 0.876 16 N CB -0.486 37.943 38.487 -0.097 0.000 0.979 16 N HN 0.826 nan 8.380 nan 0.000 0.432 17 T N -0.731 113.750 114.554 -0.122 0.000 2.759 17 T HA -0.162 4.308 4.350 0.199 0.000 0.269 17 T C 1.254 175.861 174.700 -0.155 0.000 1.042 17 T CA 1.182 63.150 62.100 -0.220 0.000 1.140 17 T CB -0.404 68.239 68.868 -0.375 0.000 0.864 17 T HN 0.252 nan 8.240 nan 0.000 0.455 18 H N 1.094 120.234 119.070 0.115 0.000 2.536 18 H HA 0.421 5.097 4.556 0.199 0.000 0.276 18 H C 0.598 175.991 175.328 0.110 0.000 1.019 18 H CA 0.035 56.143 56.048 0.101 0.000 1.159 18 H CB 0.037 29.840 29.762 0.069 0.000 1.373 18 H HN 0.476 nan 8.280 nan 0.000 0.584 19 R N 1.124 121.781 120.500 0.263 0.000 2.778 19 R HA 0.323 4.782 4.340 0.199 0.000 0.277 19 R C -2.413 174.063 176.300 0.293 0.000 0.977 19 R CA -1.846 54.382 56.100 0.213 0.000 0.950 19 R CB 1.216 31.577 30.300 0.102 0.000 1.165 19 R HN 0.023 nan 8.270 nan 0.000 0.474 20 P HA 0.019 nan 4.420 nan 0.000 0.272 20 P C -0.088 177.003 177.300 -0.347 0.000 1.230 20 P CA -0.179 62.914 63.100 -0.011 0.000 0.788 20 P CB 0.767 32.444 31.700 -0.040 0.000 0.949 21 R N 1.810 121.979 120.500 -0.553 0.000 2.119 21 R HA -0.241 4.219 4.340 0.199 0.000 0.246 21 R C 2.124 177.782 176.300 -1.071 0.000 1.146 21 R CA 2.417 57.733 56.100 -1.306 0.000 0.962 21 R CB -0.411 29.474 30.300 -0.693 0.000 0.863 21 R HN 0.642 nan 8.270 nan 0.000 0.442 22 E N -1.121 118.775 120.200 -0.508 0.000 2.171 22 E HA -0.296 4.173 4.350 0.199 0.000 0.197 22 E C 1.792 178.232 176.600 -0.268 0.000 0.997 22 E CA 1.546 57.767 56.400 -0.299 0.000 0.810 22 E CB -0.701 28.920 29.700 -0.132 0.000 0.738 22 E HN 0.571 nan 8.360 nan 0.000 0.467 23 Y N 1.203 121.260 120.300 -0.404 0.000 2.200 23 Y HA -0.160 4.510 4.550 0.201 0.000 0.290 23 Y C 1.747 177.504 175.900 -0.237 0.000 1.137 23 Y CA 2.007 59.990 58.100 -0.195 0.000 1.163 23 Y CB -0.032 38.408 38.460 -0.033 0.000 0.988 23 Y HN 0.339 nan 8.280 nan 0.000 0.518 24 W N -1.664 119.487 121.300 -0.248 0.000 2.975 24 W HA 0.263 5.042 4.660 0.198 0.000 0.316 24 W C -0.075 176.057 176.519 -0.645 0.000 1.131 24 W CA 0.173 56.976 57.345 -0.902 0.000 1.624 24 W CB -0.401 28.788 29.460 -0.452 0.000 1.038 24 W HN 0.010 nan 8.180 nan 0.000 0.571 25 D N 2.377 122.525 120.400 -0.420 0.000 2.558 25 D HA -0.002 4.758 4.640 0.199 0.000 0.221 25 D C 1.191 177.355 176.300 -0.226 0.000 1.143 25 D CA -0.587 53.247 54.000 -0.276 0.000 1.010 25 D CB -0.483 40.074 40.800 -0.405 0.000 1.068 25 D HN 0.250 nan 8.370 nan 0.000 0.511 26 Y N 0.611 120.866 120.300 -0.074 0.000 2.333 26 Y HA -0.013 4.658 4.550 0.201 0.000 0.290 26 Y C 1.560 177.507 175.900 0.078 0.000 1.144 26 Y CA 0.751 58.863 58.100 0.021 0.000 1.228 26 Y CB -0.547 37.994 38.460 0.134 0.000 0.985 26 Y HN 0.177 nan 8.280 nan 0.000 0.542 27 E N 0.549 120.594 120.200 -0.259 0.000 2.265 27 E HA -0.119 4.351 4.350 0.199 0.000 0.196 27 E C 1.801 178.395 176.600 -0.010 0.000 0.996 27 E CA 1.238 57.594 56.400 -0.073 0.000 0.832 27 E CB -0.106 29.487 29.700 -0.180 0.000 0.756 27 E HN 0.492 nan 8.360 nan 0.000 0.491 28 S N -0.352 115.323 115.700 -0.041 0.000 2.558 28 S HA -0.028 4.561 4.470 0.199 0.000 0.217 28 S C 0.311 174.915 174.600 0.005 0.000 0.975 28 S CA -0.172 58.008 58.200 -0.035 0.000 0.912 28 S CB -0.083 63.066 63.200 -0.085 0.000 0.776 28 S HN 0.318 nan 8.310 nan 0.000 0.526 29 H N 1.731 120.783 119.070 -0.030 0.000 2.886 29 H HA 0.277 4.952 4.556 0.197 0.000 0.329 29 H C -0.509 174.811 175.328 -0.014 0.000 1.044 29 H CA 0.098 56.132 56.048 -0.022 0.000 1.456 29 H CB 0.382 30.150 29.762 0.009 0.000 1.464 29 H HN -0.120 nan 8.280 nan 0.000 0.573 30 V N 7.052 126.602 119.914 -0.606 0.000 2.406 30 V HA 0.149 4.388 4.120 0.199 0.000 0.272 30 V C -0.203 175.527 176.094 -0.606 0.000 1.043 30 V CA -0.626 61.420 62.300 -0.422 0.000 0.915 30 V CB 1.146 32.814 31.823 -0.259 0.000 0.988 30 V HN 0.564 nan 8.190 nan 0.000 0.466 31 V N 5.434 125.160 119.914 -0.314 0.000 2.439 31 V HA 0.414 4.654 4.120 0.199 0.000 0.282 31 V C 0.077 175.954 176.094 -0.362 0.000 1.039 31 V CA -0.574 61.506 62.300 -0.365 0.000 0.913 31 V CB 1.440 33.044 31.823 -0.366 0.000 0.983 31 V HN 0.910 nan 8.190 nan 0.000 0.460 32 E N 3.509 123.462 120.200 -0.410 0.000 2.199 32 E HA 0.418 4.887 4.350 0.199 0.000 0.269 32 E C -1.694 174.716 176.600 -0.317 0.000 0.899 32 E CA -0.530 55.734 56.400 -0.227 0.000 0.772 32 E CB 2.049 31.687 29.700 -0.104 0.000 1.155 32 E HN 0.634 nan 8.360 nan 0.000 0.408 33 W N 1.544 122.850 121.300 0.009 0.000 2.376 33 W HA 0.463 5.235 4.660 0.185 0.000 0.312 33 W C 0.665 177.197 176.519 0.022 0.000 1.060 33 W CA -0.617 56.739 57.345 0.017 0.000 1.221 33 W CB 1.307 30.779 29.460 0.020 0.000 1.281 33 W HN 0.608 nan 8.180 nan 0.000 0.456 34 G N 1.863 110.788 108.800 0.209 0.000 2.553 34 G HA2 0.060 4.140 3.960 0.199 0.000 0.278 34 G HA3 0.060 4.140 3.960 0.199 0.000 0.278 34 G C -0.589 174.415 174.900 0.173 0.000 1.349 34 G CA -0.653 44.541 45.100 0.155 0.000 1.037 34 G HN 0.401 nan 8.290 nan 0.000 0.508 35 N N -0.434 118.349 118.700 0.137 0.000 2.419 35 N HA 0.074 4.933 4.740 0.199 0.000 0.264 35 N C 0.876 176.487 175.510 0.167 0.000 1.031 35 N CA -0.220 52.902 53.050 0.121 0.000 0.951 35 N CB 1.697 40.227 38.487 0.072 0.000 1.101 35 N HN 0.582 nan 8.380 nan 0.000 0.488 36 Q N 2.127 122.028 119.800 0.169 0.000 2.488 36 Q HA -0.070 4.390 4.340 0.199 0.000 0.211 36 Q C -0.079 176.040 176.000 0.198 0.000 0.967 36 Q CA 0.804 56.753 55.803 0.243 0.000 0.926 36 Q CB 0.314 29.143 28.738 0.151 0.000 0.992 36 Q HN 0.558 nan 8.270 nan 0.000 0.506 37 D N 0.941 121.394 120.400 0.089 0.000 2.265 37 D HA -0.150 4.610 4.640 0.199 0.000 0.208 37 D C 0.771 177.047 176.300 -0.040 0.000 0.977 37 D CA 0.882 54.898 54.000 0.026 0.000 0.871 37 D CB -0.047 40.757 40.800 0.006 0.000 0.925 37 D HN 0.311 nan 8.370 nan 0.000 0.485 38 D N -0.797 119.528 120.400 -0.124 0.000 2.348 38 D HA -0.091 4.669 4.640 0.199 0.000 0.216 38 D C -0.111 175.847 176.300 -0.571 0.000 0.970 38 D CA 0.508 54.285 54.000 -0.370 0.000 0.889 38 D CB -0.013 40.466 40.800 -0.535 0.000 0.912 38 D HN 0.322 nan 8.370 nan 0.000 0.524 39 Y N 0.276 120.581 120.300 0.009 0.000 2.335 39 Y HA 0.361 5.042 4.550 0.218 0.000 0.338 39 Y C 0.312 176.208 175.900 -0.005 0.000 0.977 39 Y CA -1.238 56.867 58.100 0.009 0.000 1.114 39 Y CB 1.351 39.824 38.460 0.022 0.000 1.182 39 Y HN -0.323 nan 8.280 nan 0.000 0.463 40 Q N 3.546 123.411 119.800 0.109 0.000 2.325 40 Q HA 0.492 4.951 4.340 0.199 0.000 0.262 40 Q C -1.636 174.402 176.000 0.064 0.000 0.968 40 Q CA -0.428 55.408 55.803 0.055 0.000 0.877 40 Q CB 0.808 29.560 28.738 0.023 0.000 1.253 40 Q HN 0.755 nan 8.270 nan 0.000 0.448 41 L N 4.521 125.751 121.223 0.013 0.000 2.455 41 L HA 0.120 4.579 4.340 0.199 0.000 0.272 41 L C 0.459 177.358 176.870 0.048 0.000 1.174 41 L CA -0.409 54.429 54.840 -0.004 0.000 0.869 41 L CB 0.585 42.519 42.059 -0.209 0.000 1.130 41 L HN 0.686 nan 8.230 nan 0.000 0.474 42 V N 2.677 122.657 119.914 0.109 0.000 2.627 42 V HA 0.155 4.395 4.120 0.199 0.000 0.239 42 V C 0.424 176.602 176.094 0.140 0.000 1.077 42 V CA 0.654 63.014 62.300 0.100 0.000 1.103 42 V CB 0.073 31.941 31.823 0.076 0.000 0.802 42 V HN 0.995 nan 8.190 nan 0.000 0.482 43 R N 0.004 120.633 120.500 0.215 0.000 2.687 43 R HA 0.409 4.868 4.340 0.199 0.000 0.265 43 R C -0.988 175.453 176.300 0.235 0.000 1.048 43 R CA -0.813 55.416 56.100 0.215 0.000 0.884 43 R CB 1.536 31.905 30.300 0.115 0.000 1.258 43 R HN -0.006 nan 8.270 nan 0.000 0.469 44 K N 1.875 122.325 120.400 0.084 0.000 2.350 44 K HA 0.154 4.594 4.320 0.199 0.000 0.279 44 K C 0.025 176.530 176.600 -0.158 0.000 1.027 44 K CA -0.144 55.965 56.287 -0.297 0.000 0.969 44 K CB 0.684 32.980 32.500 -0.340 0.000 0.954 44 K HN 0.667 nan 8.250 nan 0.000 0.474 45 L N 2.227 123.333 121.223 -0.195 0.000 2.500 45 L HA 0.312 4.771 4.340 0.199 0.000 0.219 45 L C 0.946 177.745 176.870 -0.118 0.000 1.057 45 L CA 0.146 54.927 54.840 -0.097 0.000 0.854 45 L CB 0.781 42.815 42.059 -0.043 0.000 1.078 45 L HN 0.905 nan 8.230 nan 0.000 0.480 46 G N 0.057 108.756 108.800 -0.168 0.000 2.356 46 G HA2 0.411 4.490 3.960 0.199 0.000 0.294 46 G HA3 0.411 4.490 3.960 0.199 0.000 0.294 46 G C -1.997 172.823 174.900 -0.134 0.000 1.423 46 G CA -0.762 44.267 45.100 -0.118 0.000 0.806 46 G HN -0.035 nan 8.290 nan 0.000 0.527 47 R N -0.379 120.080 120.500 -0.069 0.000 2.562 47 R HA 0.773 5.233 4.340 0.199 0.000 0.298 47 R C 0.404 176.688 176.300 -0.025 0.000 0.961 47 R CA 0.306 56.373 56.100 -0.055 0.000 0.881 47 R CB 1.549 31.828 30.300 -0.034 0.000 1.159 47 R HN 1.096 nan 8.270 nan 0.000 0.450 48 G N 1.511 110.283 108.800 -0.047 0.000 2.705 48 G HA2 0.165 4.244 3.960 0.199 0.000 0.299 48 G HA3 0.165 4.244 3.960 0.199 0.000 0.299 48 G C -0.287 174.579 174.900 -0.057 0.000 1.315 48 G CA -0.690 44.367 45.100 -0.072 0.000 1.045 48 G HN 0.688 nan 8.290 nan 0.000 0.517 49 K N -1.167 119.188 120.400 -0.075 0.000 2.097 49 K HA -0.107 4.332 4.320 0.199 0.000 0.206 49 K C 0.674 177.362 176.600 0.146 0.000 1.049 49 K CA 1.665 57.974 56.287 0.037 0.000 0.933 49 K CB -0.235 32.326 32.500 0.102 0.000 0.717 49 K HN 0.627 nan 8.250 nan 0.000 0.442 50 Y N -0.910 119.417 120.300 0.046 0.000 2.685 50 Y HA 0.413 5.087 4.550 0.206 0.000 0.257 50 Y C -0.788 175.155 175.900 0.072 0.000 1.053 50 Y CA -0.893 57.241 58.100 0.056 0.000 1.106 50 Y CB 0.054 38.550 38.460 0.060 0.000 1.193 50 Y HN 0.002 nan 8.280 nan 0.000 0.602 51 S N -1.062 114.645 115.700 0.011 0.000 2.611 51 S HA 0.602 5.191 4.470 0.199 0.000 0.268 51 S C -1.497 173.119 174.600 0.027 0.000 1.156 51 S CA -0.998 57.222 58.200 0.033 0.000 0.817 51 S CB 2.406 65.588 63.200 -0.029 0.000 1.122 51 S HN 0.326 nan 8.310 nan 0.000 0.466 52 E N 0.575 120.818 120.200 0.072 0.000 2.199 52 E HA 0.610 5.079 4.350 0.199 0.000 0.265 52 E C -1.365 175.232 176.600 -0.005 0.000 0.882 52 E CA -0.948 55.453 56.400 0.003 0.000 0.759 52 E CB 2.272 32.040 29.700 0.114 0.000 1.148 52 E HN 0.456 nan 8.360 nan 0.000 0.412 53 V N 4.042 123.835 119.914 -0.201 0.000 2.459 53 V HA 0.474 4.713 4.120 0.199 0.000 0.295 53 V C -0.776 175.147 176.094 -0.285 0.000 1.029 53 V CA -0.604 61.643 62.300 -0.088 0.000 0.874 53 V CB 0.585 32.372 31.823 -0.060 0.000 0.985 53 V HN 0.536 nan 8.190 nan 0.000 0.438 54 F N 1.544 121.533 119.950 0.065 0.000 2.563 54 F HA 0.482 5.079 4.527 0.117 0.000 0.316 54 F C 0.358 176.216 175.800 0.096 0.000 1.076 54 F CA -0.733 57.310 58.000 0.071 0.000 0.921 54 F CB 1.747 40.786 39.000 0.065 0.000 1.209 54 F HN 0.472 nan 8.300 nan 0.000 0.462 55 E N 1.652 122.020 120.200 0.279 0.000 2.354 55 E HA 0.636 5.106 4.350 0.199 0.000 0.269 55 E C -1.112 175.607 176.600 0.199 0.000 1.036 55 E CA -0.258 56.276 56.400 0.225 0.000 0.876 55 E CB 1.058 30.853 29.700 0.157 0.000 1.009 55 E HN 0.754 nan 8.360 nan 0.000 0.416 56 A N 4.572 127.486 122.820 0.157 0.000 2.583 56 A HA 0.619 5.058 4.320 0.199 0.000 0.289 56 A C -1.437 176.226 177.584 0.131 0.000 1.151 56 A CA -0.820 51.306 52.037 0.149 0.000 0.695 56 A CB 1.343 20.452 19.000 0.183 0.000 1.290 56 A HN 0.669 nan 8.150 nan 0.000 0.419 57 I N 1.062 121.712 120.570 0.133 0.000 2.465 57 I HA 0.340 4.629 4.170 0.199 0.000 0.291 57 I C -0.948 175.236 176.117 0.111 0.000 1.014 57 I CA -0.718 60.642 61.300 0.101 0.000 1.093 57 I CB 1.639 39.663 38.000 0.041 0.000 1.267 57 I HN 0.727 nan 8.210 nan 0.000 0.431 58 N N 7.847 126.598 118.700 0.085 0.000 2.405 58 N HA 0.100 4.960 4.740 0.199 0.000 0.260 58 N C 1.073 176.512 175.510 -0.118 0.000 1.152 58 N CA -0.152 52.824 53.050 -0.124 0.000 0.948 58 N CB 0.835 39.271 38.487 -0.086 0.000 1.111 58 N HN 0.749 nan 8.380 nan 0.000 0.485 59 I N 1.483 121.963 120.570 -0.151 0.000 2.614 59 I HA -0.125 4.164 4.170 0.199 0.000 0.258 59 I C 1.637 177.701 176.117 -0.088 0.000 1.189 59 I CA 1.210 62.454 61.300 -0.093 0.000 1.462 59 I CB -0.475 37.477 38.000 -0.079 0.000 1.092 59 I HN 0.444 nan 8.210 nan 0.000 0.442 60 T N -0.228 114.254 114.554 -0.121 0.000 3.014 60 T HA -0.007 4.462 4.350 0.199 0.000 0.263 60 T C 1.230 175.894 174.700 -0.059 0.000 1.078 60 T CA 1.116 63.163 62.100 -0.088 0.000 1.135 60 T CB -0.390 68.416 68.868 -0.103 0.000 0.895 60 T HN 0.668 nan 8.240 nan 0.000 0.480 61 N N -0.055 118.612 118.700 -0.054 0.000 2.081 61 N HA 0.153 5.013 4.740 0.199 0.000 0.230 61 N C 0.070 175.571 175.510 -0.015 0.000 1.351 61 N CA -0.082 52.952 53.050 -0.028 0.000 0.840 61 N CB -0.994 37.481 38.487 -0.019 0.000 1.189 61 N HN 0.551 nan 8.380 nan 0.000 0.503 62 N N -0.196 118.493 118.700 -0.018 0.000 2.863 62 N HA -0.203 4.657 4.740 0.199 0.000 0.245 62 N C -1.284 174.232 175.510 0.010 0.000 1.001 62 N CA 0.870 53.916 53.050 -0.005 0.000 0.901 62 N CB -0.899 37.585 38.487 -0.005 0.000 1.124 62 N HN 0.515 nan 8.380 nan 0.000 0.582 63 E N 1.614 121.828 120.200 0.023 0.000 2.376 63 E HA 0.045 4.515 4.350 0.199 0.000 0.266 63 E C 0.247 176.885 176.600 0.064 0.000 1.009 63 E CA 0.160 56.588 56.400 0.047 0.000 0.902 63 E CB 0.727 30.470 29.700 0.070 0.000 0.972 63 E HN 0.108 nan 8.360 nan 0.000 0.439 64 K N 3.208 123.631 120.400 0.039 0.000 2.297 64 K HA 0.238 4.677 4.320 0.199 0.000 0.286 64 K C -0.463 176.186 176.600 0.082 0.000 1.053 64 K CA -0.390 55.902 56.287 0.007 0.000 0.940 64 K CB 0.550 32.984 32.500 -0.110 0.000 1.019 64 K HN 0.377 nan 8.250 nan 0.000 0.475 65 V N 0.383 120.373 119.914 0.126 0.000 3.105 65 V HA 0.641 4.880 4.120 0.199 0.000 0.311 65 V C -1.085 175.147 176.094 0.229 0.000 1.287 65 V CA -0.995 61.421 62.300 0.194 0.000 1.066 65 V CB 1.866 33.793 31.823 0.173 0.000 1.105 65 V HN 0.401 nan 8.190 nan 0.000 0.462 66 V N 0.370 120.427 119.914 0.238 0.000 2.604 66 V HA 0.646 4.886 4.120 0.199 0.000 0.305 66 V C -0.635 175.584 176.094 0.208 0.000 1.043 66 V CA -0.456 61.993 62.300 0.249 0.000 0.888 66 V CB 1.948 33.916 31.823 0.242 0.000 0.995 66 V HN 0.775 nan 8.190 nan 0.000 0.429 67 V N 4.792 124.827 119.914 0.201 0.000 2.378 67 V HA 0.426 4.666 4.120 0.199 0.000 0.288 67 V C -0.008 176.241 176.094 0.257 0.000 1.016 67 V CA -0.841 61.551 62.300 0.154 0.000 0.840 67 V CB 1.581 33.449 31.823 0.074 0.000 0.994 67 V HN 0.830 nan 8.190 nan 0.000 0.431 68 K N 6.209 126.766 120.400 0.262 0.000 2.266 68 K HA 0.490 4.930 4.320 0.199 0.000 0.274 68 K C -0.663 176.070 176.600 0.221 0.000 1.090 68 K CA -0.440 56.001 56.287 0.256 0.000 0.925 68 K CB 0.444 33.157 32.500 0.356 0.000 1.225 68 K HN 0.653 nan 8.250 nan 0.000 0.458 69 I N 6.580 127.288 120.570 0.231 0.000 2.337 69 I HA 0.094 4.384 4.170 0.199 0.000 0.291 69 I C 0.059 176.279 176.117 0.172 0.000 1.046 69 I CA -0.583 60.833 61.300 0.193 0.000 1.324 69 I CB 0.605 38.736 38.000 0.218 0.000 1.409 69 I HN 0.449 nan 8.210 nan 0.000 0.494 70 L N 7.486 128.807 121.223 0.163 0.000 2.371 70 L HA 0.302 4.761 4.340 0.199 0.000 0.272 70 L C 0.571 177.532 176.870 0.152 0.000 1.124 70 L CA -0.401 54.555 54.840 0.194 0.000 0.816 70 L CB 0.310 42.509 42.059 0.234 0.000 1.129 70 L HN 0.536 nan 8.230 nan 0.000 0.448 71 K N 2.573 123.087 120.400 0.189 0.000 2.098 71 K HA 0.381 4.820 4.320 0.199 0.000 0.244 71 K C -2.278 174.391 176.600 0.114 0.000 1.014 71 K CA -1.711 54.659 56.287 0.139 0.000 0.917 71 K CB 0.386 32.977 32.500 0.153 0.000 1.072 71 K HN 0.275 nan 8.250 nan 0.000 0.477 72 P HA -0.026 nan 4.420 nan 0.000 0.263 72 P C -1.036 176.274 177.300 0.017 0.000 1.195 72 P CA -0.074 63.045 63.100 0.032 0.000 0.762 72 P CB 0.478 32.190 31.700 0.020 0.000 0.799 73 V N 0.287 120.192 119.914 -0.014 0.000 3.188 73 V HA 0.520 4.759 4.120 0.199 0.000 0.305 73 V C -0.455 175.612 176.094 -0.045 0.000 1.232 73 V CA -1.372 60.877 62.300 -0.087 0.000 1.043 73 V CB 2.062 33.726 31.823 -0.264 0.000 1.068 73 V HN 0.136 nan 8.190 nan 0.000 0.439 74 K N 1.068 121.437 120.400 -0.051 0.000 2.436 74 K HA 0.199 4.639 4.320 0.199 0.000 0.275 74 K C 0.728 177.349 176.600 0.034 0.000 0.999 74 K CA 0.036 56.322 56.287 -0.000 0.000 0.980 74 K CB 1.151 33.655 32.500 0.008 0.000 0.919 74 K HN 0.699 nan 8.250 nan 0.000 0.484 75 K N 2.227 122.668 120.400 0.069 0.000 2.103 75 K HA -0.185 4.254 4.320 0.199 0.000 0.207 75 K C 1.844 178.530 176.600 0.145 0.000 1.048 75 K CA 1.507 57.864 56.287 0.116 0.000 0.930 75 K CB -0.009 32.558 32.500 0.112 0.000 0.716 75 K HN 0.462 nan 8.250 nan 0.000 0.444 76 K N 0.938 121.421 120.400 0.138 0.000 2.063 76 K HA -0.196 4.244 4.320 0.199 0.000 0.208 76 K C 2.075 178.804 176.600 0.214 0.000 1.048 76 K CA 1.492 57.906 56.287 0.213 0.000 0.928 76 K CB 0.018 32.632 32.500 0.190 0.000 0.713 76 K HN -0.023 nan 8.250 nan 0.000 0.442 77 K N 0.535 120.996 120.400 0.101 0.000 2.057 77 K HA -0.135 4.304 4.320 0.199 0.000 0.206 77 K C 2.121 178.746 176.600 0.042 0.000 1.050 77 K CA 1.072 57.373 56.287 0.023 0.000 0.935 77 K CB -0.107 32.336 32.500 -0.096 0.000 0.715 77 K HN 0.120 nan 8.250 nan 0.000 0.439 78 I N 1.917 122.540 120.570 0.089 0.000 2.353 78 I HA -0.195 4.094 4.170 0.199 0.000 0.248 78 I C 1.809 178.028 176.117 0.170 0.000 1.119 78 I CA 1.448 62.850 61.300 0.170 0.000 1.417 78 I CB -0.030 38.121 38.000 0.252 0.000 1.078 78 I HN 0.060 nan 8.210 nan 0.000 0.421 79 K N -0.316 120.199 120.400 0.190 0.000 2.097 79 K HA -0.186 4.254 4.320 0.199 0.000 0.205 79 K C 2.327 179.013 176.600 0.144 0.000 1.050 79 K CA 1.204 57.624 56.287 0.221 0.000 0.938 79 K CB -0.188 32.499 32.500 0.311 0.000 0.718 79 K HN 0.259 nan 8.250 nan 0.000 0.442 80 R N 1.458 121.961 120.500 0.004 0.000 2.066 80 R HA -0.171 4.288 4.340 0.199 0.000 0.232 80 R C 2.211 178.429 176.300 -0.137 0.000 1.131 80 R CA 1.730 57.605 56.100 -0.375 0.000 0.955 80 R CB -0.033 29.843 30.300 -0.707 0.000 0.851 80 R HN 0.207 nan 8.270 nan 0.000 0.432 81 E N 0.306 120.501 120.200 -0.008 0.000 2.077 81 E HA -0.205 4.264 4.350 0.199 0.000 0.193 81 E C 1.990 178.615 176.600 0.041 0.000 0.989 81 E CA 1.517 57.965 56.400 0.080 0.000 0.800 81 E CB -0.076 29.749 29.700 0.207 0.000 0.746 81 E HN 0.412 nan 8.360 nan 0.000 0.452 82 I N 0.588 121.172 120.570 0.023 0.000 2.179 82 I HA -0.244 4.045 4.170 0.199 0.000 0.242 82 I C 2.597 178.628 176.117 -0.143 0.000 1.088 82 I CA 1.142 62.410 61.300 -0.052 0.000 1.357 82 I CB -0.214 37.755 38.000 -0.052 0.000 1.051 82 I HN 0.045 nan 8.210 nan 0.000 0.409 83 K N 1.610 121.910 120.400 -0.165 0.000 2.097 83 K HA -0.106 4.334 4.320 0.199 0.000 0.206 83 K C 1.861 178.366 176.600 -0.159 0.000 1.049 83 K CA 1.543 57.677 56.287 -0.254 0.000 0.933 83 K CB -0.328 32.090 32.500 -0.137 0.000 0.717 83 K HN 0.249 nan 8.250 nan 0.000 0.442 84 I N 0.258 120.747 120.570 -0.134 0.000 2.179 84 I HA -0.278 4.011 4.170 0.199 0.000 0.242 84 I C 2.050 177.986 176.117 -0.301 0.000 1.088 84 I CA 1.075 62.224 61.300 -0.253 0.000 1.357 84 I CB -0.197 37.641 38.000 -0.270 0.000 1.051 84 I HN 0.131 nan 8.210 nan 0.000 0.409 85 L N 0.284 121.361 121.223 -0.243 0.000 2.079 85 L HA -0.231 4.228 4.340 0.199 0.000 0.210 85 L C 2.486 179.232 176.870 -0.207 0.000 1.081 85 L CA 1.526 56.209 54.840 -0.263 0.000 0.752 85 L CB -0.515 41.477 42.059 -0.112 0.000 0.896 85 L HN 0.267 nan 8.230 nan 0.000 0.433 86 E N -0.308 119.784 120.200 -0.180 0.000 2.106 86 E HA -0.171 4.298 4.350 0.199 0.000 0.192 86 E C 1.877 178.410 176.600 -0.111 0.000 0.984 86 E CA 0.883 57.198 56.400 -0.142 0.000 0.806 86 E CB -0.061 29.542 29.700 -0.161 0.000 0.750 86 E HN 0.458 nan 8.360 nan 0.000 0.458 87 N N 0.661 119.274 118.700 -0.145 0.000 2.244 87 N HA -0.096 4.764 4.740 0.199 0.000 0.183 87 N C 1.630 177.134 175.510 -0.010 0.000 1.016 87 N CA 0.878 53.882 53.050 -0.077 0.000 0.866 87 N CB 0.012 38.378 38.487 -0.202 0.000 0.980 87 N HN 0.180 nan 8.380 nan 0.000 0.430 88 L N 0.095 121.257 121.223 -0.102 0.000 2.592 88 L HA 0.164 4.623 4.340 0.199 0.000 0.227 88 L C 0.913 177.796 176.870 0.022 0.000 1.127 88 L CA -0.231 54.609 54.840 0.001 0.000 0.884 88 L CB 0.033 41.929 42.059 -0.273 0.000 1.065 88 L HN -0.015 nan 8.230 nan 0.000 0.457 89 R N 0.898 121.371 120.500 -0.045 0.000 2.502 89 R HA 0.174 4.633 4.340 0.199 0.000 0.292 89 R C 1.138 177.416 176.300 -0.037 0.000 0.998 89 R CA 1.175 57.244 56.100 -0.052 0.000 1.056 89 R CB 0.207 30.475 30.300 -0.053 0.000 0.939 89 R HN 0.290 nan 8.270 nan 0.000 0.411 90 G N 2.331 111.087 108.800 -0.074 0.000 2.213 90 G HA2 -0.244 3.835 3.960 0.199 0.000 0.236 90 G HA3 -0.244 3.835 3.960 0.199 0.000 0.236 90 G C 0.396 175.159 174.900 -0.228 0.000 0.991 90 G CA -0.188 44.851 45.100 -0.102 0.000 0.629 90 G HN 0.975 nan 8.290 nan 0.000 0.517 91 G N 0.971 109.534 108.800 -0.394 0.000 2.636 91 G HA2 0.531 4.610 3.960 0.199 0.000 0.246 91 G HA3 0.531 4.610 3.960 0.199 0.000 0.246 91 G C -1.576 172.966 174.900 -0.597 0.000 1.216 91 G CA -0.198 44.295 45.100 -1.010 0.000 0.854 91 G HN 0.295 nan 8.290 nan 0.000 0.572 92 P HA 0.026 nan 4.420 nan 0.000 0.262 92 P C -0.224 176.973 177.300 -0.171 0.000 1.199 92 P CA 0.029 62.961 63.100 -0.280 0.000 0.763 92 P CB 0.514 32.074 31.700 -0.233 0.000 0.790 93 N N 0.384 119.027 118.700 -0.095 0.000 2.753 93 N HA -0.129 4.730 4.740 0.199 0.000 0.251 93 N C -0.137 175.391 175.510 0.029 0.000 1.097 93 N CA 0.949 53.982 53.050 -0.029 0.000 0.786 93 N CB -1.360 37.105 38.487 -0.038 0.000 1.137 93 N HN 0.441 nan 8.380 nan 0.000 0.566 94 I N 1.090 121.664 120.570 0.008 0.000 2.353 94 I HA 0.260 4.549 4.170 0.199 0.000 0.293 94 I C 1.291 177.454 176.117 0.076 0.000 0.992 94 I CA -1.091 60.261 61.300 0.086 0.000 1.268 94 I CB 0.706 38.688 38.000 -0.030 0.000 1.387 94 I HN -0.013 nan 8.210 nan 0.000 0.478 95 I N 5.630 126.302 120.570 0.169 0.000 2.815 95 I HA -0.059 4.230 4.170 0.199 0.000 0.291 95 I C 0.598 176.806 176.117 0.153 0.000 1.209 95 I CA 0.959 62.352 61.300 0.155 0.000 1.431 95 I CB 0.527 38.627 38.000 0.167 0.000 1.351 95 I HN 0.549 nan 8.210 nan 0.000 0.585 96 T N 8.640 123.287 114.554 0.155 0.000 2.780 96 T HA 0.274 4.743 4.350 0.199 0.000 0.294 96 T C -0.334 174.457 174.700 0.151 0.000 0.949 96 T CA -0.345 61.819 62.100 0.106 0.000 1.074 96 T CB 0.421 69.325 68.868 0.060 0.000 0.910 96 T HN 0.444 nan 8.240 nan 0.000 0.501 97 L N 4.415 125.643 121.223 0.009 0.000 2.363 97 L HA 0.492 4.951 4.340 0.199 0.000 0.286 97 L C 1.117 177.881 176.870 -0.177 0.000 1.106 97 L CA 0.056 54.746 54.840 -0.251 0.000 0.859 97 L CB -0.197 41.699 42.059 -0.271 0.000 1.223 97 L HN 0.754 nan 8.230 nan 0.000 0.446 98 A N 3.354 126.073 122.820 -0.170 0.000 2.021 98 A HA 0.158 4.598 4.320 0.199 0.000 0.216 98 A C 0.540 178.077 177.584 -0.078 0.000 1.163 98 A CA 0.725 52.718 52.037 -0.073 0.000 0.676 98 A CB -0.186 18.810 19.000 -0.006 0.000 0.818 98 A HN 0.718 nan 8.150 nan 0.000 0.453 99 D N -2.496 117.807 120.400 -0.162 0.000 2.694 99 D HA 0.459 5.219 4.640 0.199 0.000 0.260 99 D C -1.866 174.334 176.300 -0.167 0.000 1.250 99 D CA -0.327 53.610 54.000 -0.104 0.000 0.763 99 D CB 1.010 41.813 40.800 0.005 0.000 1.311 99 D HN 0.015 nan 8.370 nan 0.000 0.420 100 I N 1.723 122.232 120.570 -0.101 0.000 2.468 100 I HA 0.502 4.792 4.170 0.199 0.000 0.285 100 I C -0.141 176.039 176.117 0.105 0.000 1.039 100 I CA -0.838 60.405 61.300 -0.094 0.000 1.074 100 I CB 1.731 39.534 38.000 -0.328 0.000 1.228 100 I HN 0.253 nan 8.210 nan 0.000 0.436 101 V N 2.604 122.689 119.914 0.284 0.000 3.182 101 V HA 0.727 4.966 4.120 0.199 0.000 0.308 101 V C -1.127 175.171 176.094 0.339 0.000 1.240 101 V CA -0.808 61.675 62.300 0.304 0.000 1.063 101 V CB 2.368 34.309 31.823 0.196 0.000 1.076 101 V HN 0.756 nan 8.190 nan 0.000 0.446 102 K N 0.480 120.999 120.400 0.198 0.000 2.523 102 K HA 0.445 4.885 4.320 0.199 0.000 0.257 102 K C -1.582 175.045 176.600 0.045 0.000 0.932 102 K CA -0.507 55.813 56.287 0.055 0.000 0.812 102 K CB 2.298 34.776 32.500 -0.037 0.000 1.326 102 K HN 1.056 nan 8.250 nan 0.000 0.433 103 D N 3.860 124.264 120.400 0.007 0.000 2.390 103 D HA 0.121 4.881 4.640 0.199 0.000 0.249 103 D C -1.752 174.547 176.300 -0.003 0.000 1.144 103 D CA -1.703 52.302 54.000 0.008 0.000 0.880 103 D CB 1.445 42.240 40.800 -0.009 0.000 1.182 103 D HN 0.209 nan 8.370 nan 0.000 0.451 104 P HA -0.150 nan 4.420 nan 0.000 0.218 104 P C 0.990 178.286 177.300 -0.008 0.000 1.148 104 P CA 0.611 63.713 63.100 0.004 0.000 0.822 104 P CB 0.281 31.987 31.700 0.010 0.000 0.784 105 V N -0.319 119.589 119.914 -0.010 0.000 2.436 105 V HA -0.109 4.130 4.120 0.199 0.000 0.240 105 V C 2.445 178.527 176.094 -0.019 0.000 1.040 105 V CA 2.117 64.409 62.300 -0.013 0.000 1.052 105 V CB -1.458 30.360 31.823 -0.009 0.000 0.707 105 V HN 0.201 nan 8.190 nan 0.000 0.469 106 S N -0.530 115.157 115.700 -0.023 0.000 2.461 106 S HA -0.132 4.458 4.470 0.199 0.000 0.228 106 S C 1.304 175.877 174.600 -0.044 0.000 1.005 106 S CA 0.389 58.572 58.200 -0.028 0.000 0.942 106 S CB -0.078 63.108 63.200 -0.023 0.000 0.776 106 S HN 0.456 nan 8.310 nan 0.000 0.514 107 R N 0.083 120.548 120.500 -0.057 0.000 3.963 107 R HA -0.103 4.356 4.340 0.199 0.000 0.394 107 R C -0.532 175.683 176.300 -0.141 0.000 1.131 107 R CA 1.198 57.239 56.100 -0.099 0.000 1.059 107 R CB -3.480 26.761 30.300 -0.097 0.000 1.614 107 R HN 0.573 nan 8.270 nan 0.000 0.546 108 T N 4.072 118.568 114.554 -0.097 0.000 2.799 108 T HA 0.281 4.751 4.350 0.199 0.000 0.296 108 T C -1.784 172.833 174.700 -0.137 0.000 0.947 108 T CA -0.604 61.438 62.100 -0.097 0.000 1.141 108 T CB 1.350 70.197 68.868 -0.036 0.000 0.891 108 T HN 0.082 nan 8.240 nan 0.000 0.533 109 P HA 0.564 nan 4.420 nan 0.000 0.276 109 P C -1.284 176.025 177.300 0.015 0.000 1.244 109 P CA -0.639 62.267 63.100 -0.324 0.000 0.801 109 P CB 0.929 32.110 31.700 -0.865 0.000 1.006 110 A N 2.016 124.961 122.820 0.208 0.000 2.594 110 A HA 0.666 5.106 4.320 0.199 0.000 0.295 110 A C -1.328 176.395 177.584 0.231 0.000 1.071 110 A CA -0.732 51.429 52.037 0.207 0.000 0.685 110 A CB 1.000 20.067 19.000 0.111 0.000 1.285 110 A HN 0.420 nan 8.150 nan 0.000 0.405 111 L N 1.418 122.723 121.223 0.137 0.000 2.317 111 L HA 0.662 5.122 4.340 0.199 0.000 0.281 111 L C -0.763 175.976 176.870 -0.219 0.000 1.024 111 L CA -1.082 53.709 54.840 -0.082 0.000 0.810 111 L CB 1.783 43.782 42.059 -0.101 0.000 1.240 111 L HN 0.445 nan 8.230 nan 0.000 0.427 112 V N 2.946 122.612 119.914 -0.414 0.000 2.459 112 V HA 0.503 4.742 4.120 0.199 0.000 0.295 112 V C -0.513 175.321 176.094 -0.434 0.000 1.029 112 V CA -0.385 61.702 62.300 -0.354 0.000 0.874 112 V CB 1.526 33.062 31.823 -0.479 0.000 0.985 112 V HN 0.406 nan 8.190 nan 0.000 0.438 113 F N 1.014 120.952 119.950 -0.021 0.000 2.593 113 F HA 0.449 5.062 4.527 0.144 0.000 0.320 113 F C 0.519 176.346 175.800 0.045 0.000 1.060 113 F CA -0.945 57.065 58.000 0.016 0.000 0.940 113 F CB 1.364 40.382 39.000 0.030 0.000 1.268 113 F HN 0.553 nan 8.300 nan 0.000 0.475 114 E N 1.054 121.415 120.200 0.268 0.000 2.568 114 E HA -0.138 4.331 4.350 0.199 0.000 0.262 114 E C -1.075 175.650 176.600 0.208 0.000 0.961 114 E CA -0.019 56.501 56.400 0.199 0.000 0.945 114 E CB 0.352 30.145 29.700 0.154 0.000 0.924 114 E HN 0.672 nan 8.360 nan 0.000 0.467 115 H N 2.860 121.993 119.070 0.105 0.000 2.502 115 H HA 0.385 5.028 4.556 0.145 0.000 0.327 115 H C -1.166 174.201 175.328 0.064 0.000 1.099 115 H CA -0.630 55.468 56.048 0.083 0.000 1.323 115 H CB 0.968 30.779 29.762 0.082 0.000 1.450 115 H HN 0.198 nan 8.280 nan 0.000 0.502 116 V N 5.245 124.849 119.914 -0.517 0.000 2.448 116 V HA 0.104 4.344 4.120 0.199 0.000 0.295 116 V C 0.005 175.784 176.094 -0.525 0.000 1.025 116 V CA -1.129 60.974 62.300 -0.327 0.000 0.859 116 V CB 1.386 33.112 31.823 -0.161 0.000 0.988 116 V HN 0.833 nan 8.190 nan 0.000 0.431 117 N N 4.046 122.655 118.700 -0.152 0.000 2.739 117 N HA 0.076 4.935 4.740 0.199 0.000 0.266 117 N C -0.188 175.317 175.510 -0.008 0.000 1.168 117 N CA 0.079 53.137 53.050 0.013 0.000 1.055 117 N CB -0.208 38.398 38.487 0.198 0.000 1.393 117 N HN 0.758 nan 8.380 nan 0.000 0.514 118 N N 1.031 119.686 118.700 -0.075 0.000 2.530 118 N HA 0.190 5.049 4.740 0.199 0.000 0.273 118 N C -1.039 174.447 175.510 -0.039 0.000 1.173 118 N CA 0.137 53.147 53.050 -0.067 0.000 0.967 118 N CB 0.657 39.073 38.487 -0.119 0.000 1.109 118 N HN 0.184 nan 8.380 nan 0.000 0.453 119 T N 2.227 116.761 114.554 -0.034 0.000 2.770 119 T HA 0.122 4.591 4.350 0.199 0.000 0.297 119 T C -0.622 174.031 174.700 -0.078 0.000 0.997 119 T CA -0.444 61.633 62.100 -0.039 0.000 0.949 119 T CB 0.278 69.140 68.868 -0.010 0.000 0.941 119 T HN 0.536 nan 8.240 nan 0.000 0.457 120 D N 1.708 122.044 120.400 -0.107 0.000 2.506 120 D HA -0.020 4.739 4.640 0.199 0.000 0.234 120 D C 1.304 177.464 176.300 -0.234 0.000 1.143 120 D CA -0.114 53.794 54.000 -0.154 0.000 0.871 120 D CB 0.393 41.076 40.800 -0.195 0.000 1.190 120 D HN 0.551 nan 8.370 nan 0.000 0.459 121 F N 2.604 122.325 119.950 -0.383 0.000 2.202 121 F HA -0.101 4.544 4.527 0.195 0.000 0.301 121 F C 1.675 177.161 175.800 -0.525 0.000 1.082 121 F CA 0.696 58.238 58.000 -0.763 0.000 1.313 121 F CB -0.359 37.873 39.000 -1.279 0.000 1.024 121 F HN 0.206 nan 8.300 nan 0.000 0.495 122 K N 0.555 120.309 120.400 -1.076 0.000 2.280 122 K HA -0.187 4.253 4.320 0.199 0.000 0.202 122 K C 2.005 178.421 176.600 -0.307 0.000 1.047 122 K CA 1.445 57.318 56.287 -0.690 0.000 0.942 122 K CB -0.311 31.789 32.500 -0.667 0.000 0.739 122 K HN 0.599 nan 8.250 nan 0.000 0.457 123 Q N 0.115 119.769 119.800 -0.243 0.000 2.387 123 Q HA 0.006 4.465 4.340 0.199 0.000 0.212 123 Q C 2.044 178.009 176.000 -0.059 0.000 0.925 123 Q CA 0.069 55.801 55.803 -0.119 0.000 0.901 123 Q CB 0.237 28.914 28.738 -0.103 0.000 1.020 123 Q HN 0.115 nan 8.270 nan 0.000 0.545 124 L N 0.281 121.466 121.223 -0.063 0.000 2.044 124 L HA -0.100 4.360 4.340 0.199 0.000 0.205 124 L C 1.918 178.874 176.870 0.142 0.000 1.075 124 L CA 1.646 56.489 54.840 0.005 0.000 0.747 124 L CB -0.720 41.335 42.059 -0.006 0.000 0.903 124 L HN 0.231 nan 8.230 nan 0.000 0.435 125 Y N 1.004 121.297 120.300 -0.012 0.000 2.207 125 Y HA -0.292 4.378 4.550 0.199 0.000 0.287 125 Y C 2.697 178.611 175.900 0.024 0.000 1.156 125 Y CA 1.415 59.527 58.100 0.020 0.000 1.182 125 Y CB -1.366 37.146 38.460 0.088 0.000 0.979 125 Y HN 0.572 nan 8.280 nan 0.000 0.521 126 Q N -0.293 119.616 119.800 0.182 0.000 2.364 126 Q HA -0.125 4.335 4.340 0.199 0.000 0.207 126 Q C 1.537 177.602 176.000 0.108 0.000 0.970 126 Q CA 1.766 57.644 55.803 0.125 0.000 0.888 126 Q CB -0.765 28.026 28.738 0.089 0.000 0.951 126 Q HN 0.510 nan 8.270 nan 0.000 0.469 127 T N -1.765 112.843 114.554 0.090 0.000 3.065 127 T HA 0.253 4.722 4.350 0.199 0.000 0.252 127 T C 0.754 175.511 174.700 0.096 0.000 1.099 127 T CA -0.406 61.743 62.100 0.082 0.000 1.063 127 T CB -0.107 68.796 68.868 0.058 0.000 0.948 127 T HN 0.141 nan 8.240 nan 0.000 0.506 128 L N 3.553 124.826 121.223 0.084 0.000 2.426 128 L HA 0.335 4.794 4.340 0.199 0.000 0.271 128 L C 1.251 178.189 176.870 0.114 0.000 1.169 128 L CA -0.653 54.242 54.840 0.093 0.000 0.836 128 L CB 0.547 42.640 42.059 0.057 0.000 1.112 128 L HN 0.329 nan 8.230 nan 0.000 0.465 129 T N -2.590 112.045 114.554 0.135 0.000 2.824 129 T HA 0.056 4.526 4.350 0.199 0.000 0.277 129 T C 0.773 175.522 174.700 0.082 0.000 0.975 129 T CA -0.574 61.609 62.100 0.138 0.000 0.966 129 T CB 1.362 70.318 68.868 0.147 0.000 1.054 129 T HN 0.650 nan 8.240 nan 0.000 0.533 130 D N -0.699 119.742 120.400 0.068 0.000 2.104 130 D HA -0.204 4.556 4.640 0.199 0.000 0.194 130 D C 1.655 177.945 176.300 -0.016 0.000 0.994 130 D CA 1.601 55.603 54.000 0.003 0.000 0.830 130 D CB -0.587 40.223 40.800 0.017 0.000 0.959 130 D HN 0.683 nan 8.370 nan 0.000 0.452 131 Y N 1.074 121.341 120.300 -0.054 0.000 2.181 131 Y HA -0.172 4.498 4.550 0.199 0.000 0.288 131 Y C 1.844 177.717 175.900 -0.044 0.000 1.146 131 Y CA 2.103 60.157 58.100 -0.076 0.000 1.164 131 Y CB -0.259 38.156 38.460 -0.076 0.000 0.982 131 Y HN -0.046 nan 8.280 nan 0.000 0.515 132 D N 0.247 120.662 120.400 0.024 0.000 2.117 132 D HA -0.202 4.557 4.640 0.199 0.000 0.197 132 D C 2.291 178.601 176.300 0.017 0.000 0.987 132 D CA 1.882 55.885 54.000 0.004 0.000 0.829 132 D CB -0.335 40.573 40.800 0.179 0.000 0.961 132 D HN 0.461 nan 8.370 nan 0.000 0.460 133 I N 0.738 121.311 120.570 0.005 0.000 2.179 133 I HA -0.235 4.054 4.170 0.199 0.000 0.242 133 I C 2.523 178.644 176.117 0.007 0.000 1.088 133 I CA 0.993 62.303 61.300 0.016 0.000 1.357 133 I CB -0.127 37.856 38.000 -0.028 0.000 1.051 133 I HN -0.098 nan 8.210 nan 0.000 0.409 134 R N 0.072 120.455 120.500 -0.195 0.000 2.081 134 R HA -0.202 4.257 4.340 0.199 0.000 0.235 134 R C 2.349 178.594 176.300 -0.092 0.000 1.131 134 R CA 1.813 57.709 56.100 -0.341 0.000 0.960 134 R CB -0.607 29.243 30.300 -0.750 0.000 0.856 134 R HN 0.259 nan 8.270 nan 0.000 0.436 135 F N 0.460 120.134 119.950 -0.459 0.000 2.075 135 F HA -0.249 4.396 4.527 0.197 0.000 0.297 135 F C 1.780 177.463 175.800 -0.196 0.000 1.113 135 F CA 1.484 59.218 58.000 -0.442 0.000 1.218 135 F CB -0.292 38.294 39.000 -0.689 0.000 0.984 135 F HN -0.080 nan 8.300 nan 0.000 0.472 136 Y N -0.371 119.972 120.300 0.071 0.000 2.293 136 Y HA -0.212 4.458 4.550 0.201 0.000 0.291 136 Y C 2.512 178.371 175.900 -0.069 0.000 1.137 136 Y CA 1.091 59.182 58.100 -0.016 0.000 1.202 136 Y CB -0.799 37.700 38.460 0.066 0.000 0.990 136 Y HN 0.083 nan 8.280 nan 0.000 0.537 137 M N -1.720 117.980 119.600 0.167 0.000 2.117 137 M HA -0.278 4.321 4.480 0.199 0.000 0.262 137 M C 2.025 178.337 176.300 0.020 0.000 1.065 137 M CA 1.662 57.075 55.300 0.190 0.000 1.114 137 M CB -1.274 31.608 32.600 0.471 0.000 1.361 137 M HN 0.374 nan 8.290 nan 0.000 0.408 138 Y N 1.669 121.811 120.300 -0.262 0.000 2.224 138 Y HA -0.213 4.457 4.550 0.199 0.000 0.289 138 Y C 2.297 177.942 175.900 -0.424 0.000 1.146 138 Y CA 1.589 59.319 58.100 -0.617 0.000 1.182 138 Y CB -0.018 38.042 38.460 -0.666 0.000 0.983 138 Y HN 0.239 nan 8.280 nan 0.000 0.524 139 E N 0.217 120.247 120.200 -0.283 0.000 2.110 139 E HA -0.204 4.265 4.350 0.199 0.000 0.193 139 E C 2.307 178.790 176.600 -0.195 0.000 0.988 139 E CA 1.631 57.881 56.400 -0.250 0.000 0.804 139 E CB -0.422 29.169 29.700 -0.181 0.000 0.745 139 E HN 0.592 nan 8.360 nan 0.000 0.458 140 I N 0.791 121.272 120.570 -0.150 0.000 2.252 140 I HA -0.240 4.049 4.170 0.199 0.000 0.245 140 I C 2.444 178.446 176.117 -0.190 0.000 1.102 140 I CA 0.692 61.909 61.300 -0.140 0.000 1.385 140 I CB -0.249 37.686 38.000 -0.110 0.000 1.064 140 I HN 0.024 nan 8.210 nan 0.000 0.414 141 L N 0.521 121.587 121.223 -0.262 0.000 2.083 141 L HA -0.227 4.233 4.340 0.199 0.000 0.209 141 L C 2.517 179.185 176.870 -0.336 0.000 1.083 141 L CA 1.495 56.148 54.840 -0.311 0.000 0.752 141 L CB -0.536 41.254 42.059 -0.449 0.000 0.899 141 L HN 0.175 nan 8.230 nan 0.000 0.433 142 K N -0.035 120.125 120.400 -0.401 0.000 2.057 142 K HA -0.159 4.281 4.320 0.199 0.000 0.207 142 K C 2.254 178.767 176.600 -0.144 0.000 1.049 142 K CA 1.416 57.527 56.287 -0.294 0.000 0.931 142 K CB -0.291 32.039 32.500 -0.283 0.000 0.714 142 K HN 0.299 nan 8.250 nan 0.000 0.440 143 A N 1.162 123.912 122.820 -0.116 0.000 1.902 143 A HA -0.122 4.318 4.320 0.199 0.000 0.217 143 A C 2.100 179.676 177.584 -0.013 0.000 1.181 143 A CA 1.259 53.293 52.037 -0.005 0.000 0.623 143 A CB -0.564 18.445 19.000 0.016 0.000 0.818 143 A HN 0.150 nan 8.150 nan 0.000 0.443 144 L N -0.886 120.239 121.223 -0.162 0.000 2.072 144 L HA -0.138 4.322 4.340 0.199 0.000 0.205 144 L C 2.402 178.952 176.870 -0.533 0.000 1.079 144 L CA 1.598 56.196 54.840 -0.404 0.000 0.752 144 L CB -0.566 41.265 42.059 -0.380 0.000 0.906 144 L HN 0.405 nan 8.230 nan 0.000 0.436 145 D N -0.567 119.688 120.400 -0.241 0.000 2.144 145 D HA -0.275 4.484 4.640 0.199 0.000 0.199 145 D C 2.046 178.282 176.300 -0.107 0.000 0.984 145 D CA 1.249 55.198 54.000 -0.085 0.000 0.834 145 D CB -0.037 40.753 40.800 -0.017 0.000 0.955 145 D HN 0.291 nan 8.370 nan 0.000 0.465 146 Y N 0.434 120.620 120.300 -0.190 0.000 2.114 146 Y HA -0.229 4.440 4.550 0.199 0.000 0.284 146 Y C 2.510 178.297 175.900 -0.188 0.000 1.143 146 Y CA 1.872 59.867 58.100 -0.176 0.000 1.135 146 Y CB -1.016 37.368 38.460 -0.126 0.000 0.980 146 Y HN 0.238 nan 8.280 nan 0.000 0.499 147 C N 0.961 120.143 119.300 -0.197 0.000 2.393 147 C HA -0.277 4.302 4.460 0.199 0.000 0.276 147 C C 2.691 177.585 174.990 -0.160 0.000 1.215 147 C CA 2.197 61.122 59.018 -0.154 0.000 1.743 147 C CB -1.518 26.310 27.740 0.147 0.000 2.044 147 C HN 0.752 nan 8.230 nan 0.000 0.464 148 H N 0.330 119.242 119.070 -0.264 0.000 2.387 148 H HA -0.121 4.555 4.556 0.200 0.000 0.299 148 H C 2.596 177.398 175.328 -0.876 0.000 1.090 148 H CA 1.595 57.296 56.048 -0.579 0.000 1.332 148 H CB -0.112 29.312 29.762 -0.563 0.000 1.386 148 H HN 0.703 nan 8.280 nan 0.000 0.516 149 S N 0.571 115.649 115.700 -1.036 0.000 2.423 149 S HA -0.107 4.482 4.470 0.199 0.000 0.231 149 S C 1.786 175.974 174.600 -0.687 0.000 1.014 149 S CA 0.807 58.080 58.200 -1.544 0.000 0.965 149 S CB -0.000 62.502 63.200 -1.163 0.000 0.785 149 S HN 0.253 nan 8.310 nan 0.000 0.495 150 M N 1.050 120.347 119.600 -0.504 0.000 2.568 150 M HA 0.270 4.869 4.480 0.199 0.000 0.226 150 M C 1.507 177.848 176.300 0.069 0.000 1.148 150 M CA 0.654 55.809 55.300 -0.241 0.000 1.007 150 M CB -0.986 31.380 32.600 -0.390 0.000 1.651 150 M HN 0.644 nan 8.290 nan 0.000 0.488 151 G N 2.039 110.893 108.800 0.090 0.000 2.176 151 G HA2 -0.244 3.836 3.960 0.199 0.000 0.252 151 G HA3 -0.244 3.836 3.960 0.199 0.000 0.252 151 G C -0.005 175.137 174.900 0.403 0.000 1.024 151 G CA -0.031 45.298 45.100 0.383 0.000 0.755 151 G HN 0.494 nan 8.290 nan 0.000 0.507 152 I N 0.088 120.841 120.570 0.306 0.000 2.498 152 I HA 0.514 4.804 4.170 0.199 0.000 0.290 152 I C 0.498 176.865 176.117 0.417 0.000 1.032 152 I CA -0.954 60.452 61.300 0.178 0.000 1.073 152 I CB 1.780 39.746 38.000 -0.057 0.000 1.251 152 I HN 0.008 nan 8.210 nan 0.000 0.426 153 M N 4.709 124.488 119.600 0.298 0.000 2.209 153 M HA 0.267 4.866 4.480 0.199 0.000 0.355 153 M C 1.114 177.558 176.300 0.241 0.000 1.171 153 M CA -0.507 54.978 55.300 0.308 0.000 1.069 153 M CB 1.433 34.087 32.600 0.091 0.000 1.622 153 M HN 0.606 nan 8.290 nan 0.000 0.459 154 H N 4.363 123.532 119.070 0.164 0.000 2.333 154 H HA 0.023 4.697 4.556 0.196 0.000 0.302 154 H C 0.472 175.742 175.328 -0.096 0.000 1.075 154 H CA 1.992 57.997 56.048 -0.072 0.000 1.348 154 H CB 0.495 30.066 29.762 -0.319 0.000 1.393 154 H HN 0.754 nan 8.280 nan 0.000 0.509 155 R N -0.189 120.369 120.500 0.095 0.000 3.989 155 R HA -0.183 4.276 4.340 0.199 0.000 0.377 155 R C -0.604 175.715 176.300 0.033 0.000 1.158 155 R CA 1.059 57.174 56.100 0.025 0.000 1.035 155 R CB -1.811 28.477 30.300 -0.020 0.000 1.557 155 R HN 0.346 nan 8.270 nan 0.000 0.551 156 D N -0.004 120.517 120.400 0.201 0.000 3.118 156 D HA 0.148 4.908 4.640 0.199 0.000 0.352 156 D C -0.721 175.602 176.300 0.039 0.000 1.498 156 D CA -0.169 53.889 54.000 0.097 0.000 0.759 156 D CB 0.784 41.575 40.800 -0.015 0.000 1.251 156 D HN -0.010 nan 8.370 nan 0.000 0.504 157 V N 2.482 122.352 119.914 -0.073 0.000 2.521 157 V HA 0.343 4.582 4.120 0.199 0.000 0.286 157 V C 0.439 176.276 176.094 -0.429 0.000 1.034 157 V CA 0.530 62.629 62.300 -0.335 0.000 1.045 157 V CB 0.650 32.316 31.823 -0.261 0.000 0.974 157 V HN 0.349 nan 8.190 nan 0.000 0.480 158 K N 3.850 123.898 120.400 -0.587 0.000 2.711 158 K HA 0.430 4.869 4.320 0.199 0.000 0.294 158 K C -2.987 173.210 176.600 -0.671 0.000 1.037 158 K CA -1.462 54.215 56.287 -1.017 0.000 0.858 158 K CB 1.201 32.913 32.500 -1.313 0.000 1.521 158 K HN 0.079 nan 8.250 nan 0.000 0.386 159 P HA -0.153 nan 4.420 nan 0.000 0.218 159 P C 0.897 177.895 177.300 -0.503 0.000 1.148 159 P CA 1.308 64.013 63.100 -0.657 0.000 0.822 159 P CB -0.061 30.811 31.700 -1.380 0.000 0.784 160 H N -0.937 117.813 119.070 -0.533 0.000 2.491 160 H HA 0.001 4.679 4.556 0.202 0.000 0.290 160 H C 0.877 176.087 175.328 -0.197 0.000 1.050 160 H CA 1.162 57.088 56.048 -0.204 0.000 1.309 160 H CB -0.224 29.474 29.762 -0.107 0.000 1.392 160 H HN -0.033 nan 8.280 nan 0.000 0.554 161 N N -0.098 118.481 118.700 -0.201 0.000 2.235 161 N HA 0.088 4.947 4.740 0.199 0.000 0.209 161 N C -1.080 174.275 175.510 -0.258 0.000 1.122 161 N CA 0.125 53.041 53.050 -0.224 0.000 0.845 161 N CB 1.362 39.722 38.487 -0.211 0.000 1.004 161 N HN 0.014 nan 8.380 nan 0.000 0.499 162 V N 2.232 122.004 119.914 -0.237 0.000 2.349 162 V HA 0.351 4.590 4.120 0.199 0.000 0.284 162 V C -0.169 175.833 176.094 -0.154 0.000 1.014 162 V CA -0.583 61.603 62.300 -0.189 0.000 0.826 162 V CB 1.555 33.275 31.823 -0.171 0.000 1.009 162 V HN 0.063 nan 8.190 nan 0.000 0.431 163 M N 6.078 125.595 119.600 -0.138 0.000 2.180 163 M HA 0.544 5.143 4.480 0.199 0.000 0.358 163 M C -0.566 175.680 176.300 -0.091 0.000 1.233 163 M CA 0.035 55.260 55.300 -0.124 0.000 1.114 163 M CB 1.052 33.573 32.600 -0.131 0.000 1.594 163 M HN 0.401 nan 8.290 nan 0.000 0.467 164 I N 2.265 122.781 120.570 -0.090 0.000 2.447 164 I HA 0.178 4.467 4.170 0.199 0.000 0.287 164 I C -0.303 175.818 176.117 0.006 0.000 1.023 164 I CA -0.688 60.563 61.300 -0.082 0.000 1.083 164 I CB 2.122 39.965 38.000 -0.261 0.000 1.245 164 I HN 0.492 nan 8.210 nan 0.000 0.434 165 D N 5.049 125.503 120.400 0.090 0.000 2.468 165 D HA 0.057 4.816 4.640 0.199 0.000 0.218 165 D C 1.020 177.446 176.300 0.210 0.000 1.155 165 D CA 0.076 54.163 54.000 0.145 0.000 0.924 165 D CB 0.441 41.360 40.800 0.200 0.000 1.029 165 D HN 0.476 nan 8.370 nan 0.000 0.515 166 H N 3.001 122.115 119.070 0.073 0.000 2.353 166 H HA -0.105 4.569 4.556 0.197 0.000 0.300 166 H C 1.579 176.951 175.328 0.073 0.000 1.090 166 H CA 2.166 58.294 56.048 0.133 0.000 1.327 166 H CB 0.320 30.143 29.762 0.102 0.000 1.383 166 H HN 0.576 nan 8.280 nan 0.000 0.508 167 E N -0.476 119.665 120.200 -0.099 0.000 2.097 167 E HA -0.241 4.229 4.350 0.199 0.000 0.196 167 E C 0.978 177.368 176.600 -0.351 0.000 1.000 167 E CA 1.617 57.831 56.400 -0.309 0.000 0.804 167 E CB -0.104 29.352 29.700 -0.406 0.000 0.740 167 E HN 0.766 nan 8.360 nan 0.000 0.454 168 H N -0.715 118.378 119.070 0.038 0.000 2.529 168 H HA 0.264 4.938 4.556 0.197 0.000 0.277 168 H C -0.226 175.160 175.328 0.097 0.000 1.004 168 H CA -0.141 55.938 56.048 0.052 0.000 1.167 168 H CB 0.491 30.295 29.762 0.070 0.000 1.445 168 H HN 0.011 nan 8.280 nan 0.000 0.554 169 R N 0.714 121.338 120.500 0.207 0.000 3.333 169 R HA -0.208 4.252 4.340 0.199 0.000 0.256 169 R C -0.394 176.202 176.300 0.494 0.000 1.010 169 R CA 0.485 56.787 56.100 0.336 0.000 0.680 169 R CB -2.010 28.301 30.300 0.018 0.000 1.102 169 R HN 0.476 nan 8.270 nan 0.000 0.440 170 K N 0.803 121.451 120.400 0.413 0.000 2.323 170 K HA 0.567 5.006 4.320 0.199 0.000 0.259 170 K C -0.783 175.963 176.600 0.243 0.000 0.947 170 K CA -0.716 55.750 56.287 0.298 0.000 0.819 170 K CB 1.253 33.882 32.500 0.214 0.000 1.109 170 K HN 0.175 nan 8.250 nan 0.000 0.429 171 L N 3.927 125.268 121.223 0.196 0.000 2.362 171 L HA 0.642 5.101 4.340 0.199 0.000 0.271 171 L C -1.274 175.623 176.870 0.046 0.000 1.002 171 L CA -0.662 54.239 54.840 0.101 0.000 0.818 171 L CB 1.418 43.561 42.059 0.140 0.000 1.298 171 L HN 0.658 nan 8.230 nan 0.000 0.420 172 R N 4.310 124.814 120.500 0.007 0.000 2.621 172 R HA 0.447 4.906 4.340 0.199 0.000 0.284 172 R C -1.524 174.773 176.300 -0.005 0.000 0.998 172 R CA -0.892 55.219 56.100 0.018 0.000 0.895 172 R CB 2.021 32.335 30.300 0.024 0.000 1.195 172 R HN 0.524 nan 8.270 nan 0.000 0.450 173 L N 4.967 126.220 121.223 0.051 0.000 2.281 173 L HA 0.453 4.912 4.340 0.199 0.000 0.285 173 L C 0.022 176.989 176.870 0.162 0.000 1.074 173 L CA -0.081 54.760 54.840 0.002 0.000 0.817 173 L CB 0.235 42.296 42.059 0.003 0.000 1.168 173 L HN 0.684 nan 8.230 nan 0.000 0.434 174 I N 0.654 121.195 120.570 -0.047 0.000 3.540 174 I HA 0.645 4.934 4.170 0.199 0.000 0.288 174 I C -0.400 175.590 176.117 -0.212 0.000 1.169 174 I CA -0.917 60.367 61.300 -0.027 0.000 1.038 174 I CB 1.233 39.137 38.000 -0.161 0.000 1.338 174 I HN 0.575 nan 8.210 nan 0.000 0.507 175 D N 0.944 121.257 120.400 -0.145 0.000 3.133 175 D HA -0.216 4.543 4.640 0.199 0.000 0.239 175 D C -0.862 175.242 176.300 -0.326 0.000 1.136 175 D CA 0.746 54.648 54.000 -0.164 0.000 0.898 175 D CB -0.753 39.961 40.800 -0.145 0.000 0.959 175 D HN 0.658 nan 8.370 nan 0.000 0.415 176 W N 0.950 122.199 121.300 -0.085 0.000 3.400 176 W HA 0.448 5.221 4.660 0.189 0.000 0.347 176 W C 2.193 178.638 176.519 -0.123 0.000 1.218 176 W CA 0.068 57.308 57.345 -0.174 0.000 1.837 176 W CB 0.112 29.532 29.460 -0.066 0.000 1.067 176 W HN 0.441 nan 8.180 nan 0.000 0.701 177 G N -0.019 108.815 108.800 0.056 0.000 2.509 177 G HA2 -0.154 3.925 3.960 0.199 0.000 0.218 177 G HA3 -0.154 3.925 3.960 0.199 0.000 0.218 177 G C 1.225 176.172 174.900 0.079 0.000 1.124 177 G CA 0.557 45.758 45.100 0.167 0.000 0.776 177 G HN 0.315 nan 8.290 nan 0.000 0.547 178 L N 0.233 121.423 121.223 -0.055 0.000 2.693 178 L HA 0.413 4.873 4.340 0.199 0.000 0.235 178 L C 1.590 178.405 176.870 -0.092 0.000 1.127 178 L CA -0.478 54.328 54.840 -0.057 0.000 0.914 178 L CB 0.321 42.338 42.059 -0.071 0.000 1.193 178 L HN 0.187 nan 8.230 nan 0.000 0.502 179 A N 0.530 123.273 122.820 -0.128 0.000 2.425 179 A HA 0.345 4.784 4.320 0.199 0.000 0.242 179 A C -0.112 177.433 177.584 -0.066 0.000 1.077 179 A CA 0.332 52.320 52.037 -0.082 0.000 0.781 179 A CB 0.606 19.654 19.000 0.079 0.000 1.020 179 A HN 0.213 nan 8.150 nan 0.000 0.494 180 E N -0.236 119.927 120.200 -0.062 0.000 2.413 180 E HA 0.590 5.059 4.350 0.199 0.000 0.277 180 E C -1.655 174.921 176.600 -0.041 0.000 0.958 180 E CA -0.629 55.765 56.400 -0.010 0.000 0.779 180 E CB 0.739 30.484 29.700 0.075 0.000 1.278 180 E HN 0.383 nan 8.360 nan 0.000 0.456 181 F N 2.137 122.201 119.950 0.189 0.000 2.443 181 F HA 0.240 4.887 4.527 0.199 0.000 0.353 181 F C 0.034 175.863 175.800 0.049 0.000 1.101 181 F CA -0.159 57.925 58.000 0.140 0.000 1.226 181 F CB 0.510 39.614 39.000 0.173 0.000 1.140 181 F HN 0.357 nan 8.300 nan 0.000 0.557 182 Y N 4.514 124.821 120.300 0.011 0.000 2.365 182 Y HA 0.261 4.930 4.550 0.198 0.000 0.340 182 Y C -0.534 175.213 175.900 -0.255 0.000 1.016 182 Y CA -0.665 57.371 58.100 -0.107 0.000 1.196 182 Y CB -0.045 38.192 38.460 -0.372 0.000 1.167 182 Y HN 0.414 nan 8.280 nan 0.000 0.509 183 H N 7.704 126.379 119.070 -0.658 0.000 2.727 183 H HA 0.264 4.939 4.556 0.199 0.000 0.330 183 H C -2.590 172.193 175.328 -0.908 0.000 0.986 183 H CA -1.982 53.664 56.048 -0.671 0.000 1.251 183 H CB 1.648 31.140 29.762 -0.450 0.000 1.493 183 H HN 0.535 nan 8.280 nan 0.000 0.515 184 P HA 0.042 nan 4.420 nan 0.000 0.267 184 P C 1.018 178.186 177.300 -0.220 0.000 1.205 184 P CA 0.828 63.692 63.100 -0.393 0.000 0.765 184 P CB 0.987 32.646 31.700 -0.068 0.000 0.828 185 G N 1.724 110.442 108.800 -0.137 0.000 2.213 185 G HA2 -0.244 3.836 3.960 0.199 0.000 0.236 185 G HA3 -0.244 3.836 3.960 0.199 0.000 0.236 185 G C 0.204 174.967 174.900 -0.228 0.000 0.991 185 G CA 0.007 45.027 45.100 -0.133 0.000 0.629 185 G HN 0.703 nan 8.290 nan 0.000 0.517 186 Q N 1.117 120.706 119.800 -0.351 0.000 2.313 186 Q HA 0.437 4.896 4.340 0.199 0.000 0.266 186 Q C -0.222 175.399 176.000 -0.630 0.000 0.989 186 Q CA 0.034 55.497 55.803 -0.568 0.000 0.890 186 Q CB 0.266 28.477 28.738 -0.878 0.000 1.200 186 Q HN 0.506 nan 8.270 nan 0.000 0.396 187 E N 3.917 123.806 120.200 -0.519 0.000 2.014 187 E HA 0.115 4.585 4.350 0.199 0.000 0.275 187 E C -1.170 175.169 176.600 -0.434 0.000 0.997 187 E CA -0.240 55.915 56.400 -0.408 0.000 0.804 187 E CB 0.536 30.077 29.700 -0.264 0.000 1.090 187 E HN 0.489 nan 8.360 nan 0.000 0.401 188 Y N 1.349 121.461 120.300 -0.314 0.000 2.298 188 Y HA 0.046 4.716 4.550 0.200 0.000 0.329 188 Y C 1.051 176.915 175.900 -0.060 0.000 1.293 188 Y CA -0.643 57.312 58.100 -0.242 0.000 1.388 188 Y CB 0.455 38.573 38.460 -0.569 0.000 1.309 188 Y HN 0.403 nan 8.280 nan 0.000 0.544 189 N N 0.515 119.351 118.700 0.227 0.000 2.483 189 N HA 0.015 4.875 4.740 0.199 0.000 0.264 189 N C 0.431 176.110 175.510 0.282 0.000 1.197 189 N CA 0.015 53.179 53.050 0.189 0.000 0.927 189 N CB 1.178 39.759 38.487 0.157 0.000 1.065 189 N HN 0.561 nan 8.380 nan 0.000 0.461 190 V N 1.690 121.724 119.914 0.200 0.000 3.623 190 V HA 0.257 4.496 4.120 0.199 0.000 0.271 190 V C 0.778 176.902 176.094 0.049 0.000 1.248 190 V CA 0.475 62.866 62.300 0.152 0.000 1.156 190 V CB -0.525 31.354 31.823 0.094 0.000 0.870 190 V HN 0.478 nan 8.190 nan 0.000 0.453 191 R N 1.790 122.327 120.500 0.062 0.000 4.138 191 R HA 0.475 4.934 4.340 0.199 0.000 0.206 191 R C -0.267 176.053 176.300 0.032 0.000 1.667 191 R CA 0.218 56.336 56.100 0.031 0.000 1.481 191 R CB 0.437 30.760 30.300 0.037 0.000 1.388 191 R HN 0.658 nan 8.270 nan 0.000 0.776 192 V N -2.850 117.067 119.914 0.005 0.000 3.167 192 V HA 0.950 5.189 4.120 0.199 0.000 0.310 192 V C 0.198 176.276 176.094 -0.028 0.000 1.207 192 V CA -0.608 61.691 62.300 -0.002 0.000 1.059 192 V CB 1.511 33.340 31.823 0.011 0.000 1.079 192 V HN 0.586 nan 8.190 nan 0.000 0.446 193 A N 0.789 123.600 122.820 -0.015 0.000 6.507 193 A HA 0.068 4.507 4.320 0.199 0.000 0.242 193 A C 0.213 177.816 177.584 0.032 0.000 2.201 193 A CA 0.658 52.705 52.037 0.017 0.000 0.699 193 A CB -2.312 16.708 19.000 0.034 0.000 0.971 193 A HN 2.306 nan 8.150 nan 0.000 0.369 194 S N -0.643 115.112 115.700 0.092 0.000 2.503 194 S HA 0.583 5.173 4.470 0.199 0.000 0.301 194 S C 1.189 175.850 174.600 0.101 0.000 1.087 194 S CA 0.043 58.294 58.200 0.086 0.000 1.042 194 S CB 1.727 64.999 63.200 0.120 0.000 1.043 194 S HN 0.919 nan 8.310 nan 0.000 0.489 195 R N 1.080 121.534 120.500 -0.077 0.000 2.196 195 R HA -0.254 4.205 4.340 0.199 0.000 0.244 195 R C 0.924 177.184 176.300 -0.067 0.000 1.121 195 R CA 2.296 58.297 56.100 -0.165 0.000 0.930 195 R CB -0.562 29.499 30.300 -0.398 0.000 0.890 195 R HN 0.752 nan 8.270 nan 0.000 0.435 196 Y N -1.249 119.058 120.300 0.011 0.000 2.574 196 Y HA -0.070 4.599 4.550 0.198 0.000 0.294 196 Y C 1.317 176.930 175.900 -0.478 0.000 1.142 196 Y CA 0.618 58.576 58.100 -0.236 0.000 1.314 196 Y CB -0.044 38.187 38.460 -0.382 0.000 0.991 196 Y HN 0.104 nan 8.280 nan 0.000 0.555 197 F N -0.676 119.441 119.950 0.280 0.000 2.661 197 F HA 0.250 4.899 4.527 0.203 0.000 0.306 197 F C 0.658 176.621 175.800 0.272 0.000 1.094 197 F CA -0.818 57.343 58.000 0.269 0.000 1.254 197 F CB 0.079 39.162 39.000 0.138 0.000 1.040 197 F HN -0.352 nan 8.300 nan 0.000 0.562 198 K N 1.252 121.790 120.400 0.230 0.000 2.368 198 K HA 0.343 4.782 4.320 0.199 0.000 0.282 198 K C 0.807 177.301 176.600 -0.178 0.000 1.035 198 K CA -0.221 56.085 56.287 0.032 0.000 0.973 198 K CB 0.658 33.121 32.500 -0.060 0.000 0.957 198 K HN 0.201 nan 8.250 nan 0.000 0.474 199 G N 3.119 111.669 108.800 -0.417 0.000 2.569 199 G HA2 0.072 4.152 3.960 0.199 0.000 0.249 199 G HA3 0.072 4.152 3.960 0.199 0.000 0.249 199 G C -1.534 172.863 174.900 -0.839 0.000 1.216 199 G CA -1.263 43.178 45.100 -1.098 0.000 0.845 199 G HN 0.381 nan 8.290 nan 0.000 0.568 200 P HA -0.128 nan 4.420 nan 0.000 0.219 200 P C 1.653 178.803 177.300 -0.251 0.000 1.146 200 P CA 1.259 64.033 63.100 -0.543 0.000 0.808 200 P CB 0.171 31.596 31.700 -0.460 0.000 0.779 201 E N 0.808 120.886 120.200 -0.204 0.000 2.118 201 E HA -0.160 4.309 4.350 0.199 0.000 0.195 201 E C 2.057 178.626 176.600 -0.050 0.000 0.992 201 E CA 1.140 57.538 56.400 -0.003 0.000 0.804 201 E CB -1.370 28.324 29.700 -0.011 0.000 0.741 201 E HN 0.297 nan 8.360 nan 0.000 0.458 202 L N 0.394 121.502 121.223 -0.192 0.000 2.072 202 L HA -0.076 4.384 4.340 0.199 0.000 0.205 202 L C 2.841 179.644 176.870 -0.113 0.000 1.079 202 L CA 0.819 55.563 54.840 -0.160 0.000 0.752 202 L CB -0.498 41.424 42.059 -0.227 0.000 0.906 202 L HN 0.058 nan 8.230 nan 0.000 0.436 203 L N -0.081 121.048 121.223 -0.158 0.000 2.201 203 L HA -0.101 4.358 4.340 0.199 0.000 0.212 203 L C 2.190 179.022 176.870 -0.064 0.000 1.105 203 L CA 0.711 55.468 54.840 -0.139 0.000 0.775 203 L CB -0.428 41.520 42.059 -0.186 0.000 0.913 203 L HN 0.263 nan 8.230 nan 0.000 0.440 204 V N -4.778 115.092 119.914 -0.073 0.000 3.647 204 V HA 0.159 4.398 4.120 0.199 0.000 0.279 204 V C 0.463 176.597 176.094 0.066 0.000 1.314 204 V CA 0.135 62.420 62.300 -0.024 0.000 1.125 204 V CB -0.221 31.541 31.823 -0.103 0.000 0.907 204 V HN 0.457 nan 8.190 nan 0.000 0.434 205 D N 0.116 120.552 120.400 0.061 0.000 2.716 205 D HA -0.269 4.491 4.640 0.199 0.000 0.239 205 D C -0.625 175.735 176.300 0.100 0.000 1.125 205 D CA 0.755 54.800 54.000 0.075 0.000 0.681 205 D CB -1.836 39.012 40.800 0.080 0.000 1.070 205 D HN 0.844 nan 8.370 nan 0.000 0.432 206 Y N 0.783 121.082 120.300 -0.001 0.000 2.404 206 Y HA 0.391 5.060 4.550 0.199 0.000 0.344 206 Y C 1.437 177.383 175.900 0.076 0.000 0.970 206 Y CA -0.163 57.929 58.100 -0.014 0.000 1.180 206 Y CB 0.801 39.199 38.460 -0.104 0.000 1.138 206 Y HN 0.057 nan 8.280 nan 0.000 0.510 207 Q N 4.028 123.568 119.800 -0.433 0.000 2.331 207 Q HA 0.010 4.470 4.340 0.199 0.000 0.203 207 Q C 0.749 176.532 176.000 -0.362 0.000 0.944 207 Q CA 0.577 56.242 55.803 -0.231 0.000 0.892 207 Q CB 0.345 28.959 28.738 -0.207 0.000 0.983 207 Q HN 0.735 nan 8.270 nan 0.000 0.482 208 M N 2.000 121.191 119.600 -0.682 0.000 3.607 208 M HA 0.119 4.718 4.480 0.199 0.000 0.206 208 M C -0.965 175.326 176.300 -0.014 0.000 1.314 208 M CA -0.423 54.678 55.300 -0.331 0.000 1.526 208 M CB 0.059 32.499 32.600 -0.267 0.000 1.101 208 M HN 0.026 nan 8.290 nan 0.000 0.539 209 Y N -1.249 119.076 120.300 0.042 0.000 2.344 209 Y HA 0.760 5.429 4.550 0.198 0.000 0.330 209 Y C -0.268 175.635 175.900 0.005 0.000 1.330 209 Y CA -1.006 57.062 58.100 -0.052 0.000 1.479 209 Y CB 0.331 38.721 38.460 -0.116 0.000 1.428 209 Y HN 0.466 nan 8.280 nan 0.000 0.544 210 D N -2.677 117.802 120.400 0.132 0.000 3.057 210 D HA 0.170 4.929 4.640 0.199 0.000 0.328 210 D C 0.146 176.288 176.300 -0.264 0.000 1.317 210 D CA -0.716 53.113 54.000 -0.285 0.000 0.973 210 D CB -0.037 40.426 40.800 -0.561 0.000 1.424 210 D HN 0.366 nan 8.370 nan 0.000 0.569 211 Y N 0.250 120.323 120.300 -0.379 0.000 2.298 211 Y HA -0.122 4.547 4.550 0.198 0.000 0.287 211 Y C 2.614 178.334 175.900 -0.300 0.000 1.164 211 Y CA 1.506 59.277 58.100 -0.548 0.000 1.229 211 Y CB -1.018 36.847 38.460 -0.991 0.000 0.977 211 Y HN 0.425 nan 8.280 nan 0.000 0.538 212 S N -0.106 115.609 115.700 0.026 0.000 2.469 212 S HA -0.195 4.395 4.470 0.199 0.000 0.238 212 S C 1.949 176.621 174.600 0.121 0.000 0.998 212 S CA 1.029 59.294 58.200 0.108 0.000 0.957 212 S CB -0.844 62.453 63.200 0.162 0.000 0.764 212 S HN 0.427 nan 8.310 nan 0.000 0.514 213 L N 2.553 123.813 121.223 0.062 0.000 2.042 213 L HA -0.113 4.346 4.340 0.199 0.000 0.210 213 L C 1.628 178.570 176.870 0.120 0.000 1.076 213 L CA 2.121 56.974 54.840 0.023 0.000 0.749 213 L CB -0.913 41.062 42.059 -0.140 0.000 0.893 213 L HN 0.107 nan 8.230 nan 0.000 0.432 214 D N -0.860 119.626 120.400 0.143 0.000 2.178 214 D HA -0.159 4.601 4.640 0.199 0.000 0.201 214 D C 2.169 178.560 176.300 0.152 0.000 0.980 214 D CA 1.192 55.297 54.000 0.174 0.000 0.842 214 D CB -0.085 40.895 40.800 0.301 0.000 0.948 214 D HN 0.350 nan 8.370 nan 0.000 0.472 215 M N -0.667 119.034 119.600 0.168 0.000 2.254 215 M HA -0.096 4.504 4.480 0.199 0.000 0.265 215 M C 2.107 178.443 176.300 0.060 0.000 1.066 215 M CA 0.619 55.981 55.300 0.103 0.000 1.123 215 M CB -1.078 31.592 32.600 0.117 0.000 1.388 215 M HN 0.300 nan 8.290 nan 0.000 0.425 216 W N 1.544 122.831 121.300 -0.023 0.000 2.355 216 W HA -0.175 4.604 4.660 0.198 0.000 0.309 216 W C 1.967 178.490 176.519 0.006 0.000 1.206 216 W CA 1.873 59.198 57.345 -0.033 0.000 1.284 216 W CB -0.472 28.966 29.460 -0.038 0.000 1.145 216 W HN 0.209 nan 8.180 nan 0.000 0.502 217 S N 1.469 117.309 115.700 0.233 0.000 2.370 217 S HA -0.248 4.341 4.470 0.199 0.000 0.226 217 S C 1.739 176.362 174.600 0.039 0.000 1.033 217 S CA 1.617 59.947 58.200 0.217 0.000 1.011 217 S CB -0.898 62.429 63.200 0.212 0.000 0.852 217 S HN 0.272 nan 8.310 nan 0.000 0.457 218 L N 2.074 123.266 121.223 -0.052 0.000 2.046 218 L HA 0.004 4.463 4.340 0.199 0.000 0.208 218 L C 2.304 179.018 176.870 -0.260 0.000 1.077 218 L CA 1.914 56.678 54.840 -0.128 0.000 0.747 218 L CB -1.239 40.761 42.059 -0.098 0.000 0.896 218 L HN 0.319 nan 8.230 nan 0.000 0.432 219 G N -1.450 107.117 108.800 -0.389 0.000 2.422 219 G HA2 -0.272 3.807 3.960 0.199 0.000 0.218 219 G HA3 -0.272 3.807 3.960 0.199 0.000 0.218 219 G C 1.588 176.133 174.900 -0.591 0.000 1.146 219 G CA 0.993 45.730 45.100 -0.606 0.000 0.769 219 G HN 0.540 nan 8.290 nan 0.000 0.547 220 C N 0.400 119.432 119.300 -0.447 0.000 2.429 220 C HA 0.018 4.598 4.460 0.199 0.000 0.277 220 C C 2.989 177.883 174.990 -0.160 0.000 1.262 220 C CA 1.050 59.902 59.018 -0.276 0.000 1.733 220 C CB -0.861 26.851 27.740 -0.046 0.000 2.010 220 C HN 0.467 nan 8.230 nan 0.000 0.483 221 M N -0.143 119.435 119.600 -0.036 0.000 2.086 221 M HA -0.146 4.453 4.480 0.199 0.000 0.261 221 M C 2.240 178.409 176.300 -0.219 0.000 1.067 221 M CA 1.555 56.840 55.300 -0.025 0.000 1.116 221 M CB -0.593 31.973 32.600 -0.056 0.000 1.348 221 M HN 0.339 nan 8.290 nan 0.000 0.407 222 L N 0.817 121.832 121.223 -0.346 0.000 2.012 222 L HA -0.128 4.332 4.340 0.199 0.000 0.210 222 L C 2.547 179.034 176.870 -0.640 0.000 1.073 222 L CA 2.236 56.798 54.840 -0.463 0.000 0.748 222 L CB -0.891 40.823 42.059 -0.574 0.000 0.891 222 L HN 0.220 nan 8.230 nan 0.000 0.431 223 A N -0.866 121.471 122.820 -0.806 0.000 1.908 223 A HA -0.239 4.201 4.320 0.199 0.000 0.218 223 A C 2.489 179.678 177.584 -0.660 0.000 1.181 223 A CA 2.215 53.595 52.037 -1.096 0.000 0.627 223 A CB -1.195 16.767 19.000 -1.729 0.000 0.818 223 A HN 0.691 nan 8.150 nan 0.000 0.445 224 S N -0.653 114.837 115.700 -0.350 0.000 2.402 224 S HA -0.139 4.450 4.470 0.199 0.000 0.229 224 S C 1.968 176.533 174.600 -0.058 0.000 1.021 224 S CA 1.701 59.869 58.200 -0.053 0.000 0.974 224 S CB -0.508 62.735 63.200 0.071 0.000 0.800 224 S HN 0.516 nan 8.310 nan 0.000 0.484 225 M N 1.452 120.938 119.600 -0.191 0.000 2.216 225 M HA 0.207 4.806 4.480 0.199 0.000 0.264 225 M C 2.410 178.561 176.300 -0.248 0.000 1.080 225 M CA 1.403 56.583 55.300 -0.201 0.000 1.153 225 M CB -0.570 31.839 32.600 -0.319 0.000 1.356 225 M HN 0.489 nan 8.290 nan 0.000 0.432 226 I N -2.629 117.678 120.570 -0.439 0.000 2.546 226 I HA -0.115 4.174 4.170 0.199 0.000 0.255 226 I C 1.226 177.088 176.117 -0.424 0.000 1.163 226 I CA 1.359 62.348 61.300 -0.518 0.000 1.457 226 I CB -0.307 37.249 38.000 -0.740 0.000 1.092 226 I HN 0.060 nan 8.210 nan 0.000 0.434 227 F N 1.590 121.418 119.950 -0.203 0.000 2.749 227 F HA 0.382 5.029 4.527 0.199 0.000 0.300 227 F C 0.822 176.605 175.800 -0.027 0.000 1.103 227 F CA -0.716 57.211 58.000 -0.122 0.000 1.342 227 F CB -0.348 38.619 39.000 -0.055 0.000 1.098 227 F HN 0.004 nan 8.300 nan 0.000 0.586 228 R N 0.980 121.562 120.500 0.136 0.000 3.267 228 R HA -0.232 4.227 4.340 0.199 0.000 0.254 228 R C -0.041 176.377 176.300 0.198 0.000 0.993 228 R CA 0.516 56.711 56.100 0.158 0.000 0.670 228 R CB -1.746 28.657 30.300 0.172 0.000 1.125 228 R HN 0.322 nan 8.270 nan 0.000 0.434 229 K N 1.136 121.655 120.400 0.199 0.000 2.705 229 K HA 0.167 4.607 4.320 0.199 0.000 0.238 229 K C -1.159 175.512 176.600 0.119 0.000 0.996 229 K CA -0.516 55.872 56.287 0.168 0.000 1.007 229 K CB 1.235 33.881 32.500 0.243 0.000 1.206 229 K HN 0.034 nan 8.250 nan 0.000 0.488 230 E N 5.105 125.343 120.200 0.063 0.000 2.191 230 E HA 0.364 4.834 4.350 0.199 0.000 0.263 230 E C -2.326 174.238 176.600 -0.061 0.000 0.881 230 E CA -1.880 54.565 56.400 0.074 0.000 0.757 230 E CB 1.667 31.490 29.700 0.205 0.000 1.147 230 E HN 0.557 nan 8.360 nan 0.000 0.414 231 P HA 0.154 nan 4.420 nan 0.000 0.276 231 P C 0.598 177.805 177.300 -0.154 0.000 1.252 231 P CA -0.431 62.583 63.100 -0.144 0.000 0.802 231 P CB 0.719 32.200 31.700 -0.366 0.000 1.035 232 F N 0.301 120.064 119.950 -0.311 0.000 2.163 232 F HA 0.118 4.764 4.527 0.199 0.000 0.297 232 F C 0.568 176.106 175.800 -0.437 0.000 1.094 232 F CA 0.782 58.519 58.000 -0.439 0.000 1.290 232 F CB -0.106 38.504 39.000 -0.649 0.000 1.017 232 F HN 0.032 nan 8.300 nan 0.000 0.483 233 F N 0.607 120.480 119.950 -0.129 0.000 2.332 233 F HA 0.243 4.889 4.527 0.198 0.000 0.368 233 F C 0.307 176.068 175.800 -0.066 0.000 1.110 233 F CA -0.776 57.154 58.000 -0.116 0.000 1.087 233 F CB 0.115 39.134 39.000 0.032 0.000 1.235 233 F HN -0.037 nan 8.300 nan 0.000 0.470 234 H N 2.998 122.034 119.070 -0.057 0.000 2.423 234 H HA 0.359 5.034 4.556 0.199 0.000 0.227 234 H C 0.426 175.804 175.328 0.083 0.000 1.596 234 H CA -0.403 55.532 56.048 -0.188 0.000 1.207 234 H CB 0.134 29.740 29.762 -0.259 0.000 1.595 234 H HN 0.804 nan 8.280 nan 0.000 0.534 235 G N 1.016 109.913 108.800 0.162 0.000 2.527 235 G HA2 -0.070 4.010 3.960 0.199 0.000 0.248 235 G HA3 -0.070 4.010 3.960 0.199 0.000 0.248 235 G C 0.895 175.814 174.900 0.033 0.000 1.231 235 G CA -0.496 44.621 45.100 0.028 0.000 0.838 235 G HN 0.823 nan 8.290 nan 0.000 0.570 236 H N -0.506 118.573 119.070 0.015 0.000 2.551 236 H HA 0.135 4.810 4.556 0.199 0.000 0.266 236 H C -0.237 175.100 175.328 0.015 0.000 0.964 236 H CA 0.598 56.643 56.048 -0.005 0.000 1.180 236 H CB 0.371 30.127 29.762 -0.010 0.000 1.408 236 H HN 0.591 nan 8.280 nan 0.000 0.563 237 D N -0.777 119.673 120.400 0.084 0.000 2.792 237 D HA 0.031 4.791 4.640 0.199 0.000 0.335 237 D C 0.081 176.395 176.300 0.022 0.000 1.353 237 D CA -0.799 53.258 54.000 0.095 0.000 0.839 237 D CB 0.117 41.046 40.800 0.214 0.000 1.396 237 D HN -0.203 nan 8.370 nan 0.000 0.479 238 N N -1.062 117.643 118.700 0.007 0.000 2.309 238 N HA -0.058 4.801 4.740 0.199 0.000 0.182 238 N C 1.166 176.577 175.510 -0.164 0.000 1.018 238 N CA 1.098 54.076 53.050 -0.119 0.000 0.876 238 N CB -0.390 37.965 38.487 -0.219 0.000 0.972 238 N HN 0.409 nan 8.380 nan 0.000 0.434 239 Y N 0.723 121.024 120.300 0.001 0.000 2.206 239 Y HA -0.072 4.597 4.550 0.199 0.000 0.292 239 Y C 2.228 178.177 175.900 0.082 0.000 1.123 239 Y CA 0.978 59.092 58.100 0.022 0.000 1.142 239 Y CB -0.402 37.901 38.460 -0.261 0.000 1.006 239 Y HN 0.011 nan 8.280 nan 0.000 0.518 240 D N -0.267 120.156 120.400 0.038 0.000 2.218 240 D HA -0.189 4.570 4.640 0.199 0.000 0.204 240 D C 2.040 178.291 176.300 -0.081 0.000 0.976 240 D CA 0.820 54.727 54.000 -0.154 0.000 0.853 240 D CB -0.002 40.341 40.800 -0.760 0.000 0.939 240 D HN 0.168 nan 8.370 nan 0.000 0.481 241 Q N -0.224 119.552 119.800 -0.039 0.000 2.096 241 Q HA -0.108 4.352 4.340 0.199 0.000 0.204 241 Q C 1.927 177.895 176.000 -0.054 0.000 0.982 241 Q CA 1.068 56.860 55.803 -0.017 0.000 0.850 241 Q CB -0.537 28.192 28.738 -0.014 0.000 0.901 241 Q HN 0.398 nan 8.270 nan 0.000 0.422 242 L N -0.756 120.453 121.223 -0.023 0.000 2.141 242 L HA -0.078 4.381 4.340 0.199 0.000 0.209 242 L C 1.995 178.833 176.870 -0.054 0.000 1.094 242 L CA 1.232 56.021 54.840 -0.084 0.000 0.763 242 L CB -0.443 41.528 42.059 -0.147 0.000 0.908 242 L HN 0.142 nan 8.230 nan 0.000 0.437 243 V N -0.284 119.644 119.914 0.024 0.000 2.343 243 V HA -0.248 3.991 4.120 0.199 0.000 0.247 243 V C 2.758 178.818 176.094 -0.056 0.000 1.051 243 V CA 1.533 63.839 62.300 0.010 0.000 1.036 243 V CB -0.815 31.037 31.823 0.047 0.000 0.654 243 V HN 0.412 nan 8.190 nan 0.000 0.451 244 R N -0.021 120.453 120.500 -0.044 0.000 2.081 244 R HA -0.045 4.415 4.340 0.199 0.000 0.235 244 R C 2.126 178.421 176.300 -0.007 0.000 1.131 244 R CA 1.529 57.629 56.100 -0.001 0.000 0.960 244 R CB -0.945 29.403 30.300 0.079 0.000 0.856 244 R HN 0.477 nan 8.270 nan 0.000 0.436 245 I N 0.652 121.095 120.570 -0.211 0.000 2.202 245 I HA -0.220 4.069 4.170 0.199 0.000 0.242 245 I C 2.430 178.506 176.117 -0.068 0.000 1.091 245 I CA 1.363 62.414 61.300 -0.416 0.000 1.368 245 I CB -0.442 37.259 38.000 -0.498 0.000 1.058 245 I HN 0.081 nan 8.210 nan 0.000 0.410 246 A N 0.578 123.394 122.820 -0.007 0.000 1.972 246 A HA -0.206 4.234 4.320 0.199 0.000 0.219 246 A C 2.211 179.803 177.584 0.014 0.000 1.169 246 A CA 1.475 53.561 52.037 0.082 0.000 0.635 246 A CB -0.442 18.591 19.000 0.056 0.000 0.810 246 A HN 0.340 nan 8.150 nan 0.000 0.446 247 K N -0.697 119.621 120.400 -0.137 0.000 2.439 247 K HA 0.060 4.499 4.320 0.199 0.000 0.197 247 K C 1.319 177.909 176.600 -0.017 0.000 1.041 247 K CA 0.922 57.069 56.287 -0.234 0.000 0.970 247 K CB 0.058 32.368 32.500 -0.317 0.000 0.773 247 K HN 0.391 nan 8.250 nan 0.000 0.479 248 V N 0.214 120.177 119.914 0.082 0.000 2.743 248 V HA -0.031 4.208 4.120 0.199 0.000 0.237 248 V C 1.715 177.817 176.094 0.014 0.000 1.113 248 V CA 0.601 62.978 62.300 0.128 0.000 1.141 248 V CB -0.022 32.005 31.823 0.340 0.000 0.873 248 V HN 0.170 nan 8.190 nan 0.000 0.486 249 L N 0.558 121.804 121.223 0.037 0.000 2.492 249 L HA 0.402 4.862 4.340 0.199 0.000 0.223 249 L C 1.084 178.027 176.870 0.123 0.000 1.132 249 L CA 0.888 55.720 54.840 -0.013 0.000 0.850 249 L CB -0.563 41.361 42.059 -0.225 0.000 0.966 249 L HN 0.590 nan 8.230 nan 0.000 0.454 250 G N -0.055 108.842 108.800 0.160 0.000 2.692 250 G HA2 -0.241 3.839 3.960 0.199 0.000 0.686 250 G HA3 -0.241 3.839 3.960 0.199 0.000 0.686 250 G C 0.521 175.545 174.900 0.207 0.000 1.243 250 G CA -0.160 45.048 45.100 0.181 0.000 0.782 250 G HN 0.177 nan 8.290 nan 0.000 0.625 251 T N -1.978 112.673 114.554 0.162 0.000 3.014 251 T HA 0.119 4.588 4.350 0.199 0.000 0.263 251 T C 1.766 176.519 174.700 0.089 0.000 1.078 251 T CA 1.644 63.790 62.100 0.077 0.000 1.135 251 T CB 0.119 69.089 68.868 0.170 0.000 0.895 251 T HN 0.813 nan 8.240 nan 0.000 0.480 252 E N 1.469 121.748 120.200 0.130 0.000 2.058 252 E HA -0.223 4.246 4.350 0.199 0.000 0.194 252 E C 1.426 178.079 176.600 0.088 0.000 0.997 252 E CA 1.634 58.111 56.400 0.129 0.000 0.801 252 E CB -0.168 29.591 29.700 0.098 0.000 0.746 252 E HN 0.411 nan 8.360 nan 0.000 0.450 253 D N 0.430 120.884 120.400 0.090 0.000 2.224 253 D HA -0.122 4.638 4.640 0.199 0.000 0.205 253 D C 1.911 178.108 176.300 -0.172 0.000 0.965 253 D CA 0.363 54.420 54.000 0.096 0.000 0.852 253 D CB -0.166 40.802 40.800 0.280 0.000 0.947 253 D HN 0.200 nan 8.370 nan 0.000 0.494 254 L N -0.078 120.796 121.223 -0.582 0.000 2.005 254 L HA -0.167 4.292 4.340 0.199 0.000 0.207 254 L C 1.893 178.472 176.870 -0.485 0.000 1.072 254 L CA 1.696 55.878 54.840 -1.097 0.000 0.744 254 L CB -0.951 40.445 42.059 -1.105 0.000 0.895 254 L HN -0.036 nan 8.230 nan 0.000 0.433 255 Y N 0.197 120.382 120.300 -0.192 0.000 2.274 255 Y HA -0.185 4.485 4.550 0.200 0.000 0.290 255 Y C 2.420 178.285 175.900 -0.058 0.000 1.145 255 Y CA 1.381 59.418 58.100 -0.104 0.000 1.203 255 Y CB -0.696 37.723 38.460 -0.068 0.000 0.984 255 Y HN 0.304 nan 8.280 nan 0.000 0.533 256 D N -1.362 119.097 120.400 0.097 0.000 2.144 256 D HA -0.209 4.550 4.640 0.199 0.000 0.200 256 D C 1.939 178.300 176.300 0.102 0.000 0.978 256 D CA 1.155 55.205 54.000 0.084 0.000 0.833 256 D CB -0.625 40.224 40.800 0.081 0.000 0.961 256 D HN 0.363 nan 8.370 nan 0.000 0.470 257 Y N 1.370 121.642 120.300 -0.047 0.000 2.145 257 Y HA -0.131 4.539 4.550 0.199 0.000 0.286 257 Y C 2.132 178.060 175.900 0.047 0.000 1.145 257 Y CA 1.115 59.223 58.100 0.013 0.000 1.148 257 Y CB -0.529 37.882 38.460 -0.081 0.000 0.981 257 Y HN -0.107 nan 8.280 nan 0.000 0.507 258 I N 0.314 120.829 120.570 -0.093 0.000 2.208 258 I HA -0.309 3.981 4.170 0.199 0.000 0.245 258 I C 2.215 178.293 176.117 -0.064 0.000 1.097 258 I CA 2.061 63.273 61.300 -0.146 0.000 1.363 258 I CB -0.464 37.504 38.000 -0.054 0.000 1.051 258 I HN 0.251 nan 8.210 nan 0.000 0.413 259 D N 0.882 121.278 120.400 -0.008 0.000 2.097 259 D HA -0.248 4.512 4.640 0.199 0.000 0.197 259 D C 2.204 178.467 176.300 -0.062 0.000 0.984 259 D CA 1.380 55.373 54.000 -0.013 0.000 0.826 259 D CB -0.040 40.764 40.800 0.007 0.000 0.973 259 D HN 0.112 nan 8.370 nan 0.000 0.460 260 K N -1.045 119.299 120.400 -0.094 0.000 2.063 260 K HA -0.204 4.235 4.320 0.199 0.000 0.208 260 K C 1.190 177.559 176.600 -0.384 0.000 1.048 260 K CA 1.266 57.412 56.287 -0.235 0.000 0.928 260 K CB -0.243 32.095 32.500 -0.270 0.000 0.713 260 K HN 0.301 nan 8.250 nan 0.000 0.442 261 Y N 0.375 120.545 120.300 -0.216 0.000 2.468 261 Y HA 0.130 4.800 4.550 0.200 0.000 0.268 261 Y C 0.234 176.082 175.900 -0.087 0.000 1.177 261 Y CA -0.048 57.926 58.100 -0.211 0.000 1.265 261 Y CB 0.074 38.219 38.460 -0.524 0.000 1.103 261 Y HN 0.223 nan 8.280 nan 0.000 0.522 262 N N 1.128 119.836 118.700 0.012 0.000 2.725 262 N HA -0.234 4.625 4.740 0.199 0.000 0.251 262 N C -0.869 174.680 175.510 0.064 0.000 1.031 262 N CA 0.302 53.372 53.050 0.033 0.000 0.720 262 N CB -1.362 37.147 38.487 0.036 0.000 0.930 262 N HN 0.388 nan 8.380 nan 0.000 0.543 263 I N 0.527 121.120 120.570 0.039 0.000 2.441 263 I HA 0.060 4.349 4.170 0.199 0.000 0.287 263 I C 1.035 177.184 176.117 0.053 0.000 1.049 263 I CA -0.275 61.057 61.300 0.054 0.000 1.381 263 I CB 0.930 38.913 38.000 -0.029 0.000 1.409 263 I HN 0.228 nan 8.210 nan 0.000 0.523 264 E N 6.715 126.958 120.200 0.072 0.000 2.052 264 E HA 0.179 4.649 4.350 0.199 0.000 0.283 264 E C -1.016 175.647 176.600 0.104 0.000 1.071 264 E CA -0.877 55.569 56.400 0.077 0.000 0.851 264 E CB 0.857 30.599 29.700 0.069 0.000 1.066 264 E HN 0.349 nan 8.360 nan 0.000 0.396 265 L N 5.317 126.612 121.223 0.121 0.000 2.360 265 L HA 0.107 4.566 4.340 0.199 0.000 0.276 265 L C 0.092 177.112 176.870 0.251 0.000 1.121 265 L CA 0.132 55.083 54.840 0.185 0.000 0.845 265 L CB 1.003 43.165 42.059 0.172 0.000 1.143 265 L HN 0.543 nan 8.230 nan 0.000 0.452 266 D N 7.332 127.947 120.400 0.360 0.000 2.531 266 D HA -0.031 4.728 4.640 0.199 0.000 0.239 266 D C -1.528 174.904 176.300 0.220 0.000 1.144 266 D CA -0.812 53.352 54.000 0.274 0.000 0.869 266 D CB 1.449 42.435 40.800 0.310 0.000 1.160 266 D HN 0.446 nan 8.370 nan 0.000 0.484 267 P HA -0.199 nan 4.420 nan 0.000 0.218 267 P C 1.125 178.447 177.300 0.037 0.000 1.146 267 P CA 1.159 64.303 63.100 0.075 0.000 0.813 267 P CB -0.061 31.659 31.700 0.033 0.000 0.778 268 R N -1.741 118.712 120.500 -0.078 0.000 2.189 268 R HA -0.057 4.403 4.340 0.199 0.000 0.223 268 R C 1.981 178.246 176.300 -0.057 0.000 1.092 268 R CA 0.905 56.909 56.100 -0.160 0.000 0.989 268 R CB -1.369 28.710 30.300 -0.368 0.000 0.876 268 R HN 0.097 nan 8.270 nan 0.000 0.457 269 F N 2.315 122.325 119.950 0.101 0.000 2.171 269 F HA -0.107 4.539 4.527 0.199 0.000 0.300 269 F C 2.307 178.183 175.800 0.125 0.000 1.090 269 F CA 0.786 58.862 58.000 0.126 0.000 1.293 269 F CB -0.713 38.367 39.000 0.133 0.000 1.013 269 F HN 0.099 nan 8.300 nan 0.000 0.486 270 N N 0.187 119.072 118.700 0.309 0.000 2.149 270 N HA -0.233 4.627 4.740 0.199 0.000 0.188 270 N C 1.573 177.186 175.510 0.171 0.000 1.019 270 N CA 1.765 54.957 53.050 0.237 0.000 0.857 270 N CB -0.297 38.282 38.487 0.154 0.000 0.997 270 N HN 0.313 nan 8.380 nan 0.000 0.426 271 D N 0.726 121.202 120.400 0.126 0.000 2.144 271 D HA -0.085 4.675 4.640 0.199 0.000 0.200 271 D C 2.162 178.530 176.300 0.115 0.000 0.978 271 D CA 0.874 54.928 54.000 0.090 0.000 0.833 271 D CB -0.002 40.829 40.800 0.050 0.000 0.961 271 D HN 0.492 nan 8.370 nan 0.000 0.470 272 I N -2.330 118.330 120.570 0.150 0.000 2.852 272 I HA 0.042 4.332 4.170 0.199 0.000 0.264 272 I C 1.827 178.074 176.117 0.217 0.000 1.179 272 I CA 0.328 61.728 61.300 0.167 0.000 1.480 272 I CB -0.220 37.869 38.000 0.148 0.000 1.111 272 I HN -0.038 nan 8.210 nan 0.000 0.441 273 L N 1.702 123.077 121.223 0.253 0.000 2.109 273 L HA 0.155 4.614 4.340 0.199 0.000 0.207 273 L C 1.838 178.868 176.870 0.265 0.000 1.086 273 L CA 1.053 56.043 54.840 0.249 0.000 0.760 273 L CB -1.213 40.958 42.059 0.188 0.000 0.910 273 L HN 0.637 nan 8.230 nan 0.000 0.437 274 G N 0.230 109.133 108.800 0.171 0.000 2.564 274 G HA2 -0.340 3.740 3.960 0.199 0.000 0.273 274 G HA3 -0.340 3.740 3.960 0.199 0.000 0.273 274 G C 0.021 174.878 174.900 -0.072 0.000 1.242 274 G CA 0.102 45.215 45.100 0.022 0.000 0.951 274 G HN 0.313 nan 8.290 nan 0.000 0.564 275 R N 0.629 120.908 120.500 -0.368 0.000 2.514 275 R HA 0.525 4.985 4.340 0.199 0.000 0.296 275 R C -1.370 174.587 176.300 -0.572 0.000 1.012 275 R CA -0.578 55.359 56.100 -0.271 0.000 0.897 275 R CB 0.979 31.200 30.300 -0.132 0.000 1.184 275 R HN 0.794 nan 8.270 nan 0.000 0.440 276 H N 0.985 120.095 119.070 0.066 0.000 2.856 276 H HA 0.258 4.934 4.556 0.200 0.000 0.355 276 H C -0.533 174.821 175.328 0.044 0.000 1.079 276 H CA -0.588 55.489 56.048 0.048 0.000 1.240 276 H CB 2.343 32.134 29.762 0.049 0.000 1.701 276 H HN 0.472 nan 8.280 nan 0.000 0.527 277 S N 1.457 117.234 115.700 0.129 0.000 2.632 277 S HA 0.185 4.774 4.470 0.199 0.000 0.267 277 S C 0.712 175.352 174.600 0.067 0.000 1.276 277 S CA -0.706 57.540 58.200 0.077 0.000 0.998 277 S CB 1.267 64.490 63.200 0.038 0.000 0.953 277 S HN 0.457 nan 8.310 nan 0.000 0.547 278 R N 1.323 121.841 120.500 0.030 0.000 2.537 278 R HA 0.082 4.541 4.340 0.199 0.000 0.280 278 R C -0.170 176.088 176.300 -0.071 0.000 1.058 278 R CA 0.061 56.147 56.100 -0.024 0.000 1.057 278 R CB 0.307 30.577 30.300 -0.050 0.000 0.973 278 R HN 0.493 nan 8.270 nan 0.000 0.438 279 K N 4.487 124.821 120.400 -0.110 0.000 2.262 279 K HA 0.140 4.580 4.320 0.199 0.000 0.282 279 K C -0.393 176.065 176.600 -0.236 0.000 1.066 279 K CA -0.456 55.744 56.287 -0.146 0.000 0.901 279 K CB 0.706 33.136 32.500 -0.117 0.000 1.089 279 K HN 0.523 nan 8.250 nan 0.000 0.476 280 R N 3.256 123.637 120.500 -0.197 0.000 2.640 280 R HA -0.109 4.350 4.340 0.199 0.000 0.270 280 R C 0.435 176.679 176.300 -0.093 0.000 1.024 280 R CA 0.446 56.438 56.100 -0.180 0.000 1.085 280 R CB 0.301 30.559 30.300 -0.070 0.000 0.963 280 R HN 0.790 nan 8.270 nan 0.000 0.426 281 W N 1.509 122.902 121.300 0.156 0.000 2.350 281 W HA -0.182 4.597 4.660 0.200 0.000 0.289 281 W C 1.730 178.352 176.519 0.170 0.000 1.215 281 W CA 0.513 58.009 57.345 0.252 0.000 1.236 281 W CB 0.010 29.595 29.460 0.207 0.000 1.130 281 W HN 0.656 nan 8.180 nan 0.000 0.541 282 E N 0.170 120.533 120.200 0.272 0.000 2.267 282 E HA -0.167 4.303 4.350 0.199 0.000 0.197 282 E C 1.779 178.391 176.600 0.019 0.000 0.998 282 E CA 0.994 57.482 56.400 0.147 0.000 0.830 282 E CB -0.323 29.435 29.700 0.098 0.000 0.751 282 E HN 0.261 nan 8.360 nan 0.000 0.491 283 R N -0.701 119.736 120.500 -0.106 0.000 2.237 283 R HA -0.044 4.415 4.340 0.199 0.000 0.219 283 R C 0.919 176.947 176.300 -0.453 0.000 1.080 283 R CA 0.706 56.623 56.100 -0.305 0.000 0.995 283 R CB -0.086 29.948 30.300 -0.442 0.000 0.875 283 R HN 0.221 nan 8.270 nan 0.000 0.462 284 F N -0.320 119.473 119.950 -0.260 0.000 2.776 284 F HA 0.072 4.719 4.527 0.200 0.000 0.300 284 F C 0.677 176.244 175.800 -0.389 0.000 1.116 284 F CA -0.077 57.630 58.000 -0.488 0.000 1.375 284 F CB 0.372 38.628 39.000 -1.240 0.000 1.109 284 F HN -0.299 nan 8.300 nan 0.000 0.585 285 V N 1.467 121.350 119.914 -0.052 0.000 2.498 285 V HA 0.259 4.498 4.120 0.199 0.000 0.279 285 V C -0.214 175.890 176.094 0.016 0.000 1.048 285 V CA -0.377 61.929 62.300 0.010 0.000 0.967 285 V CB 0.234 32.120 31.823 0.105 0.000 0.988 285 V HN 0.371 nan 8.190 nan 0.000 0.473 286 H N 0.830 119.962 119.070 0.105 0.000 2.947 286 H HA 0.439 5.115 4.556 0.199 0.000 0.290 286 H C 1.090 176.476 175.328 0.095 0.000 1.430 286 H CA -0.311 55.781 56.048 0.074 0.000 1.189 286 H CB 0.531 30.325 29.762 0.053 0.000 1.875 286 H HN 0.362 nan 8.280 nan 0.000 0.568 287 S N -0.755 115.145 115.700 0.332 0.000 2.400 287 S HA -0.196 4.394 4.470 0.199 0.000 0.232 287 S C 0.991 175.759 174.600 0.279 0.000 1.025 287 S CA 1.509 59.847 58.200 0.230 0.000 0.993 287 S CB -0.378 62.907 63.200 0.143 0.000 0.808 287 S HN 0.639 nan 8.310 nan 0.000 0.478 288 E N 2.023 122.502 120.200 0.465 0.000 2.442 288 E HA 0.067 4.536 4.350 0.199 0.000 0.195 288 E C 0.990 177.798 176.600 0.346 0.000 1.030 288 E CA 0.676 57.298 56.400 0.370 0.000 0.869 288 E CB -0.288 29.620 29.700 0.346 0.000 0.857 288 E HN 0.955 nan 8.360 nan 0.000 0.505 289 N N -0.313 118.475 118.700 0.148 0.000 2.159 289 N HA -0.089 4.770 4.740 0.199 0.000 0.217 289 N C 1.397 176.867 175.510 -0.066 0.000 1.223 289 N CA 0.289 53.323 53.050 -0.026 0.000 0.896 289 N CB -0.136 38.261 38.487 -0.150 0.000 1.064 289 N HN -0.064 nan 8.380 nan 0.000 0.518 290 Q N 0.926 120.778 119.800 0.087 0.000 2.226 290 Q HA -0.206 4.253 4.340 0.199 0.000 0.204 290 Q C 1.543 177.576 176.000 0.056 0.000 0.975 290 Q CA 1.781 57.626 55.803 0.070 0.000 0.866 290 Q CB -1.174 27.627 28.738 0.106 0.000 0.915 290 Q HN 0.699 nan 8.270 nan 0.000 0.440 291 H N 0.064 119.149 119.070 0.026 0.000 2.546 291 H HA 0.061 4.736 4.556 0.199 0.000 0.277 291 H C 1.239 176.575 175.328 0.014 0.000 1.004 291 H CA 0.933 56.995 56.048 0.023 0.000 1.231 291 H CB -0.137 29.641 29.762 0.028 0.000 1.382 291 H HN 0.365 nan 8.280 nan 0.000 0.580 292 L N 0.870 121.807 121.223 -0.477 0.000 2.585 292 L HA 0.211 4.671 4.340 0.199 0.000 0.226 292 L C 0.154 176.907 176.870 -0.194 0.000 1.113 292 L CA -0.166 54.471 54.840 -0.338 0.000 0.876 292 L CB 0.668 42.473 42.059 -0.423 0.000 1.072 292 L HN -0.030 nan 8.230 nan 0.000 0.468 293 V N -0.318 119.514 119.914 -0.136 0.000 2.630 293 V HA 0.612 4.851 4.120 0.199 0.000 0.305 293 V C 0.047 176.121 176.094 -0.033 0.000 1.046 293 V CA -0.436 61.806 62.300 -0.098 0.000 0.934 293 V CB 1.767 33.575 31.823 -0.024 0.000 1.003 293 V HN 0.330 nan 8.190 nan 0.000 0.451 294 S N 2.926 118.606 115.700 -0.034 0.000 2.596 294 S HA 0.568 5.157 4.470 0.199 0.000 0.270 294 S C -2.608 171.986 174.600 -0.009 0.000 1.155 294 S CA -1.259 56.941 58.200 0.000 0.000 0.827 294 S CB 1.956 65.169 63.200 0.023 0.000 1.130 294 S HN 0.354 nan 8.310 nan 0.000 0.467 295 P HA -0.037 nan 4.420 nan 0.000 0.216 295 P C 0.864 178.165 177.300 0.000 0.000 1.150 295 P CA 1.343 64.451 63.100 0.014 0.000 0.837 295 P CB 0.020 31.734 31.700 0.024 0.000 0.786 296 E N -0.305 119.902 120.200 0.011 0.000 2.072 296 E HA -0.095 4.375 4.350 0.199 0.000 0.191 296 E C 2.154 178.717 176.600 -0.062 0.000 0.985 296 E CA 1.400 57.833 56.400 0.054 0.000 0.801 296 E CB -1.190 28.541 29.700 0.053 0.000 0.750 296 E HN 0.135 nan 8.360 nan 0.000 0.452 297 A N 0.679 123.392 122.820 -0.180 0.000 1.902 297 A HA -0.148 4.292 4.320 0.199 0.000 0.217 297 A C 2.168 179.419 177.584 -0.554 0.000 1.181 297 A CA 1.172 52.841 52.037 -0.614 0.000 0.623 297 A CB -0.650 18.069 19.000 -0.469 0.000 0.818 297 A HN 0.198 nan 8.150 nan 0.000 0.443 298 L N -0.953 120.069 121.223 -0.335 0.000 2.109 298 L HA -0.148 4.312 4.340 0.199 0.000 0.207 298 L C 2.333 179.008 176.870 -0.325 0.000 1.086 298 L CA 1.671 56.306 54.840 -0.340 0.000 0.760 298 L CB -0.575 41.440 42.059 -0.073 0.000 0.910 298 L HN 0.452 nan 8.230 nan 0.000 0.437 299 D N -0.065 120.243 120.400 -0.153 0.000 2.117 299 D HA -0.247 4.513 4.640 0.199 0.000 0.198 299 D C 2.006 178.210 176.300 -0.160 0.000 0.982 299 D CA 0.921 54.898 54.000 -0.038 0.000 0.828 299 D CB 0.029 40.911 40.800 0.136 0.000 0.967 299 D HN 0.159 nan 8.370 nan 0.000 0.464 300 F N 0.826 120.384 119.950 -0.654 0.000 2.075 300 F HA -0.090 4.555 4.527 0.198 0.000 0.297 300 F C 1.910 177.297 175.800 -0.688 0.000 1.113 300 F CA 0.974 58.379 58.000 -0.991 0.000 1.218 300 F CB -0.985 37.234 39.000 -1.302 0.000 0.984 300 F HN 0.096 nan 8.300 nan 0.000 0.472 301 L N 0.868 121.521 121.223 -0.951 0.000 2.079 301 L HA -0.203 4.257 4.340 0.199 0.000 0.210 301 L C 1.991 178.321 176.870 -0.900 0.000 1.081 301 L CA 2.427 56.594 54.840 -1.121 0.000 0.752 301 L CB -1.278 40.006 42.059 -1.291 0.000 0.896 301 L HN 0.249 nan 8.230 nan 0.000 0.433 302 D N -0.656 119.340 120.400 -0.674 0.000 2.178 302 D HA -0.204 4.555 4.640 0.199 0.000 0.201 302 D C 1.839 178.087 176.300 -0.087 0.000 0.980 302 D CA 1.324 55.222 54.000 -0.171 0.000 0.842 302 D CB 0.047 40.899 40.800 0.086 0.000 0.948 302 D HN 0.369 nan 8.370 nan 0.000 0.472 303 K N -0.772 119.519 120.400 -0.180 0.000 2.444 303 K HA 0.159 4.599 4.320 0.199 0.000 0.193 303 K C 1.474 177.987 176.600 -0.145 0.000 1.024 303 K CA 0.026 56.260 56.287 -0.089 0.000 1.077 303 K CB 0.586 33.083 32.500 -0.004 0.000 0.833 303 K HN 0.239 nan 8.250 nan 0.000 0.517 304 L N -0.030 121.001 121.223 -0.321 0.000 2.349 304 L HA 0.119 4.579 4.340 0.199 0.000 0.200 304 L C 0.773 177.494 176.870 -0.248 0.000 1.064 304 L CA 0.203 54.848 54.840 -0.325 0.000 0.821 304 L CB 0.164 41.874 42.059 -0.583 0.000 1.027 304 L HN 0.058 nan 8.230 nan 0.000 0.476 305 L N 2.109 123.128 121.223 -0.339 0.000 2.423 305 L HA 0.226 4.686 4.340 0.199 0.000 0.249 305 L C -0.278 176.622 176.870 0.050 0.000 1.276 305 L CA 0.135 54.771 54.840 -0.339 0.000 1.199 305 L CB -0.373 41.468 42.059 -0.364 0.000 1.407 305 L HN 0.171 nan 8.230 nan 0.000 0.410 306 R N -0.066 120.548 120.500 0.191 0.000 2.686 306 R HA 0.287 4.746 4.340 0.199 0.000 0.286 306 R C -0.019 176.316 176.300 0.060 0.000 0.969 306 R CA -0.745 55.416 56.100 0.102 0.000 0.898 306 R CB 1.692 32.036 30.300 0.073 0.000 1.183 306 R HN 0.101 nan 8.270 nan 0.000 0.456 307 Y N 0.189 120.438 120.300 -0.086 0.000 2.114 307 Y HA -0.196 4.473 4.550 0.199 0.000 0.284 307 Y C 1.175 176.547 175.900 -0.880 0.000 1.143 307 Y CA 1.259 59.032 58.100 -0.545 0.000 1.135 307 Y CB -0.018 38.088 38.460 -0.591 0.000 0.980 307 Y HN 0.497 nan 8.280 nan 0.000 0.499 308 D N 0.529 120.725 120.400 -0.339 0.000 2.342 308 D HA -0.069 4.691 4.640 0.199 0.000 0.260 308 D C 1.325 177.556 176.300 -0.115 0.000 1.278 308 D CA 0.081 53.968 54.000 -0.189 0.000 0.910 308 D CB 0.084 40.953 40.800 0.114 0.000 1.079 308 D HN 0.474 nan 8.370 nan 0.000 0.496 309 H N 2.899 121.937 119.070 -0.054 0.000 2.422 309 H HA -0.148 4.527 4.556 0.199 0.000 0.298 309 H C 0.896 176.270 175.328 0.077 0.000 1.098 309 H CA 0.954 57.009 56.048 0.012 0.000 1.315 309 H CB -0.036 29.735 29.762 0.014 0.000 1.382 309 H HN 0.534 nan 8.280 nan 0.000 0.523 310 Q N 1.068 120.690 119.800 -0.297 0.000 2.291 310 Q HA -0.069 4.390 4.340 0.199 0.000 0.205 310 Q C 2.272 178.279 176.000 0.012 0.000 0.970 310 Q CA 1.541 57.301 55.803 -0.072 0.000 0.876 310 Q CB 0.121 28.823 28.738 -0.061 0.000 0.935 310 Q HN 0.642 nan 8.270 nan 0.000 0.455 311 S N -0.353 115.356 115.700 0.015 0.000 2.593 311 S HA 0.093 4.683 4.470 0.199 0.000 0.217 311 S C 0.587 175.220 174.600 0.055 0.000 0.966 311 S CA -0.393 57.833 58.200 0.043 0.000 0.914 311 S CB 0.188 63.419 63.200 0.050 0.000 0.776 311 S HN 0.123 nan 8.310 nan 0.000 0.523 312 R N 0.762 121.301 120.500 0.064 0.000 2.582 312 R HA 0.420 4.879 4.340 0.199 0.000 0.271 312 R C -0.213 176.130 176.300 0.072 0.000 1.078 312 R CA -0.529 55.611 56.100 0.067 0.000 1.127 312 R CB 0.412 30.768 30.300 0.093 0.000 1.038 312 R HN 0.297 nan 8.270 nan 0.000 0.500 313 L N 1.843 123.109 121.223 0.071 0.000 2.514 313 L HA -0.018 4.442 4.340 0.199 0.000 0.280 313 L C 1.194 178.129 176.870 0.108 0.000 1.223 313 L CA 0.208 55.111 54.840 0.105 0.000 0.864 313 L CB 0.173 42.327 42.059 0.159 0.000 1.118 313 L HN 0.780 nan 8.230 nan 0.000 0.494 314 T N -0.164 114.449 114.554 0.098 0.000 2.788 314 T HA 0.310 4.779 4.350 0.199 0.000 0.287 314 T C 1.201 175.975 174.700 0.123 0.000 1.007 314 T CA -0.248 61.912 62.100 0.100 0.000 1.005 314 T CB 1.317 70.209 68.868 0.039 0.000 1.012 314 T HN 0.643 nan 8.240 nan 0.000 0.530 315 A N 1.136 124.047 122.820 0.150 0.000 1.902 315 A HA 0.067 4.507 4.320 0.199 0.000 0.217 315 A C 2.795 180.401 177.584 0.036 0.000 1.181 315 A CA 2.202 54.295 52.037 0.094 0.000 0.623 315 A CB -1.581 17.457 19.000 0.063 0.000 0.818 315 A HN 1.135 nan 8.150 nan 0.000 0.443 316 R N 0.054 120.582 120.500 0.047 0.000 2.092 316 R HA -0.070 4.389 4.340 0.199 0.000 0.231 316 R C 1.903 178.230 176.300 0.044 0.000 1.119 316 R CA 1.760 57.875 56.100 0.024 0.000 0.970 316 R CB -1.218 29.096 30.300 0.023 0.000 0.864 316 R HN 0.793 nan 8.270 nan 0.000 0.440 317 E N 0.167 120.407 120.200 0.066 0.000 2.106 317 E HA -0.044 4.426 4.350 0.199 0.000 0.192 317 E C 2.510 179.206 176.600 0.159 0.000 0.984 317 E CA 1.003 57.465 56.400 0.103 0.000 0.806 317 E CB -0.189 29.573 29.700 0.104 0.000 0.750 317 E HN 0.638 nan 8.360 nan 0.000 0.458 318 A N 1.050 123.978 122.820 0.180 0.000 1.933 318 A HA -0.192 4.247 4.320 0.199 0.000 0.218 318 A C 2.127 179.809 177.584 0.164 0.000 1.175 318 A CA 1.364 53.562 52.037 0.269 0.000 0.628 318 A CB -0.471 18.752 19.000 0.371 0.000 0.814 318 A HN 0.157 nan 8.150 nan 0.000 0.444 319 M N -0.532 119.072 119.600 0.007 0.000 2.358 319 M HA -0.091 4.508 4.480 0.199 0.000 0.264 319 M C 1.012 177.435 176.300 0.204 0.000 1.064 319 M CA 0.930 56.192 55.300 -0.063 0.000 1.093 319 M CB -0.125 32.353 32.600 -0.203 0.000 1.401 319 M HN 0.241 nan 8.290 nan 0.000 0.440 320 E N -0.831 119.487 120.200 0.197 0.000 2.479 320 E HA 0.054 4.523 4.350 0.199 0.000 0.193 320 E C 0.222 176.952 176.600 0.217 0.000 1.049 320 E CA 0.179 56.714 56.400 0.224 0.000 0.870 320 E CB -0.320 29.473 29.700 0.155 0.000 0.944 320 E HN 0.419 nan 8.360 nan 0.000 0.492 321 H N 1.382 120.518 119.070 0.111 0.000 2.707 321 H HA 0.047 4.722 4.556 0.199 0.000 0.359 321 H C -1.656 173.425 175.328 -0.411 0.000 1.113 321 H CA -1.524 54.465 56.048 -0.098 0.000 1.422 321 H CB 1.576 31.218 29.762 -0.202 0.000 1.443 321 H HN -0.239 nan 8.280 nan 0.000 0.591 322 P HA -0.195 nan 4.420 nan 0.000 0.220 322 P C 1.084 177.963 177.300 -0.702 0.000 1.144 322 P CA 1.111 63.262 63.100 -1.582 0.000 0.800 322 P CB -0.247 30.834 31.700 -1.032 0.000 0.772 323 Y N -0.592 119.481 120.300 -0.379 0.000 2.315 323 Y HA -0.167 4.503 4.550 0.198 0.000 0.288 323 Y C 1.354 176.826 175.900 -0.713 0.000 1.154 323 Y CA 1.445 59.197 58.100 -0.580 0.000 1.229 323 Y CB -0.795 37.130 38.460 -0.890 0.000 0.980 323 Y HN -0.110 nan 8.280 nan 0.000 0.540 324 F N -2.307 117.497 119.950 -0.244 0.000 2.693 324 F HA 0.086 4.732 4.527 0.199 0.000 0.303 324 F C 1.169 176.903 175.800 -0.110 0.000 1.097 324 F CA -0.481 57.356 58.000 -0.272 0.000 1.330 324 F CB -0.652 38.245 39.000 -0.172 0.000 1.067 324 F HN -0.006 nan 8.300 nan 0.000 0.565 325 Y N 0.492 120.754 120.300 -0.062 0.000 2.403 325 Y HA -0.179 4.490 4.550 0.199 0.000 0.291 325 Y C 2.655 178.518 175.900 -0.062 0.000 1.143 325 Y CA 1.142 59.208 58.100 -0.056 0.000 1.257 325 Y CB -1.726 36.703 38.460 -0.052 0.000 0.984 325 Y HN 0.165 nan 8.280 nan 0.000 0.550 326 T N -3.460 111.141 114.554 0.078 0.000 3.100 326 T HA 0.135 4.605 4.350 0.199 0.000 0.253 326 T C 0.580 175.359 174.700 0.132 0.000 1.118 326 T CA 0.037 62.181 62.100 0.073 0.000 1.058 326 T CB -0.719 68.183 68.868 0.055 0.000 0.953 326 T HN -0.128 nan 8.240 nan 0.000 0.515 327 V N 3.130 123.056 119.914 0.020 0.000 2.508 327 V HA 0.242 4.481 4.120 0.199 0.000 0.281 327 V C 0.956 177.054 176.094 0.006 0.000 1.041 327 V CA -0.783 61.507 62.300 -0.017 0.000 1.016 327 V CB 0.929 32.585 31.823 -0.279 0.000 0.984 327 V HN 0.267 nan 8.190 nan 0.000 0.478 328 V N 0.000 120.005 119.914 0.151 0.000 2.409 328 V HA 0.000 4.239 4.120 0.199 0.000 0.244 328 V CA 0.000 62.348 62.300 0.080 0.000 1.235 328 V CB 0.000 31.890 31.823 0.111 0.000 1.184 328 V HN 0.000 nan 8.190 nan 0.000 0.556