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 3k1y_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXRTLAVIS AGLSTPSSTR QIADSISEAV TAAVSARGEA LSVSTIELSE DATA SEQUENCE LIPDLXTAXT TRVHTTKLEE ITSALSASDG LVVATPVFKA SYTGLFKXFF DATA SEQUENCE DILDTDALTG XPTIIAATAG SARHSLVLDY ALRPLLSYXR AVVVPTGVFA DATA SEQUENCE ATEDFGGPEG AEFNKRIARA AGELASLIVE ES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.542 174.600 -0.097 0.000 1.055 -1 S CA 0.000 58.093 58.200 -0.179 0.000 1.107 -1 S CB 0.000 62.970 63.200 -0.383 0.000 0.593 3 T N -0.575 113.990 114.554 0.018 0.000 2.885 3 T HA 0.796 5.147 4.350 0.000 0.000 0.285 3 T C -1.024 173.685 174.700 0.014 0.000 1.019 3 T CA -0.840 61.267 62.100 0.012 0.000 1.010 3 T CB 1.593 70.467 68.868 0.011 0.000 1.022 3 T HN 0.323 nan 8.240 nan 0.000 0.466 4 L N 2.250 123.480 121.223 0.012 0.000 2.381 4 L HA 0.830 5.170 4.340 0.000 0.000 0.274 4 L C -0.478 176.400 176.870 0.013 0.000 0.988 4 L CA -0.683 54.166 54.840 0.015 0.000 0.824 4 L CB 1.521 43.587 42.059 0.011 0.000 1.263 4 L HN 1.089 nan 8.230 nan 0.000 0.410 5 A N 4.619 127.451 122.820 0.021 0.000 2.312 5 A HA 0.820 5.140 4.320 0.000 0.000 0.326 5 A C -1.199 176.397 177.584 0.019 0.000 1.172 5 A CA -0.498 51.549 52.037 0.017 0.000 0.821 5 A CB 1.265 20.282 19.000 0.027 0.000 1.166 5 A HN 0.564 nan 8.150 nan 0.000 0.493 6 V N 3.536 123.450 119.914 0.000 0.000 2.482 6 V HA 0.332 4.452 4.120 0.000 0.000 0.295 6 V C -1.050 175.027 176.094 -0.028 0.000 1.026 6 V CA -0.215 62.088 62.300 0.005 0.000 0.856 6 V CB 1.264 33.088 31.823 0.002 0.000 1.001 6 V HN 0.721 nan 8.190 nan 0.000 0.424 7 I N 3.640 124.206 120.570 -0.006 0.000 2.336 7 I HA 0.540 4.710 4.170 0.000 0.000 0.292 7 I C 0.373 176.502 176.117 0.020 0.000 0.991 7 I CA 0.351 61.607 61.300 -0.072 0.000 1.227 7 I CB 1.798 39.737 38.000 -0.102 0.000 1.366 7 I HN 0.571 nan 8.210 nan 0.000 0.466 8 S N 4.130 119.813 115.700 -0.028 0.000 2.519 8 S HA 0.791 5.262 4.470 0.000 0.000 0.309 8 S C 0.236 174.843 174.600 0.011 0.000 1.100 8 S CA -0.383 57.823 58.200 0.010 0.000 1.059 8 S CB 1.249 64.444 63.200 -0.009 0.000 1.008 8 S HN 0.688 nan 8.310 nan 0.000 0.478 9 A N 3.594 126.443 122.820 0.048 0.000 2.594 9 A HA 0.578 4.898 4.320 0.000 0.000 0.287 9 A C 0.821 178.406 177.584 0.002 0.000 1.227 9 A CA -0.110 51.960 52.037 0.056 0.000 0.952 9 A CB -0.335 18.777 19.000 0.187 0.000 1.161 9 A HN 0.874 nan 8.150 nan 0.000 0.524 10 G N -0.641 108.154 108.800 -0.008 0.000 2.432 10 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 10 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 10 G C 0.395 175.324 174.900 0.049 0.000 1.238 10 G CA -0.286 44.815 45.100 0.001 0.000 0.838 10 G HN 0.075 nan 8.290 nan 0.000 0.547 11 L N 1.395 122.680 121.223 0.103 0.000 2.408 11 L HA 0.191 4.531 4.340 0.000 0.000 0.215 11 L C 1.879 178.799 176.870 0.083 0.000 1.081 11 L CA 0.449 55.356 54.840 0.112 0.000 0.840 11 L CB -0.815 41.349 42.059 0.174 0.000 1.002 11 L HN 0.374 nan 8.230 nan 0.000 0.468 12 S N 0.132 115.882 115.700 0.084 0.000 2.608 12 S HA 0.428 4.898 4.470 0.000 0.000 0.261 12 S C 0.456 175.080 174.600 0.040 0.000 1.314 12 S CA -0.131 58.104 58.200 0.059 0.000 0.992 12 S CB 0.786 64.021 63.200 0.058 0.000 0.935 12 S HN 0.446 nan 8.310 nan 0.000 0.564 13 T N 0.166 114.738 114.554 0.031 0.000 3.143 13 T HA 0.496 4.846 4.350 0.000 0.000 0.312 13 T C -2.680 172.032 174.700 0.020 0.000 0.986 13 T CA -1.372 60.742 62.100 0.024 0.000 1.024 13 T CB 0.595 69.475 68.868 0.020 0.000 1.030 13 T HN 0.507 nan 8.240 nan 0.000 0.448 14 P HA 0.346 nan 4.420 nan 0.000 0.269 14 P C -0.451 176.864 177.300 0.025 0.000 1.209 14 P CA -0.297 62.816 63.100 0.022 0.000 0.776 14 P CB 1.071 32.784 31.700 0.023 0.000 0.876 15 S N 0.744 116.459 115.700 0.025 0.000 2.438 15 S HA 0.221 4.691 4.470 0.000 0.000 0.293 15 S C 1.251 175.867 174.600 0.027 0.000 1.141 15 S CA -0.514 57.701 58.200 0.025 0.000 1.080 15 S CB 0.461 63.674 63.200 0.021 0.000 0.978 15 S HN 0.417 nan 8.310 nan 0.000 0.479 16 S N 3.739 119.453 115.700 0.024 0.000 2.368 16 S HA -0.087 4.383 4.470 0.000 0.000 0.224 16 S C 1.924 176.540 174.600 0.027 0.000 1.029 16 S CA 1.737 59.958 58.200 0.034 0.000 0.988 16 S CB -0.529 62.675 63.200 0.008 0.000 0.838 16 S HN 0.881 nan 8.310 nan 0.000 0.462 17 T N 1.922 116.474 114.554 -0.004 0.000 2.699 17 T HA -0.150 4.200 4.350 0.000 0.000 0.268 17 T C 1.921 176.621 174.700 0.000 0.000 1.036 17 T CA 1.627 63.714 62.100 -0.022 0.000 1.147 17 T CB -0.248 68.589 68.868 -0.051 0.000 0.862 17 T HN 0.198 nan 8.240 nan 0.000 0.446 18 R N 1.359 121.863 120.500 0.008 0.000 2.090 18 R HA 0.027 4.367 4.340 0.000 0.000 0.228 18 R C 2.315 178.627 176.300 0.020 0.000 1.110 18 R CA 1.437 57.544 56.100 0.011 0.000 0.973 18 R CB -0.589 29.716 30.300 0.009 0.000 0.869 18 R HN 0.500 nan 8.270 nan 0.000 0.440 19 Q N -0.173 119.647 119.800 0.033 0.000 2.050 19 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 19 Q C 2.183 178.211 176.000 0.045 0.000 0.980 19 Q CA 1.840 57.670 55.803 0.044 0.000 0.840 19 Q CB -0.283 28.498 28.738 0.071 0.000 0.898 19 Q HN 0.413 nan 8.270 nan 0.000 0.424 20 I N 0.243 120.851 120.570 0.064 0.000 2.439 20 I HA -0.192 3.979 4.170 0.000 0.000 0.251 20 I C 2.033 178.171 176.117 0.035 0.000 1.139 20 I CA 0.716 62.061 61.300 0.074 0.000 1.438 20 I CB -0.080 37.996 38.000 0.128 0.000 1.085 20 I HN 0.149 nan 8.210 nan 0.000 0.427 21 A N 0.309 123.143 122.820 0.024 0.000 1.933 21 A HA -0.227 4.093 4.320 0.000 0.000 0.218 21 A C 1.901 179.489 177.584 0.006 0.000 1.175 21 A CA 1.950 53.996 52.037 0.015 0.000 0.628 21 A CB -0.566 18.442 19.000 0.013 0.000 0.814 21 A HN 0.433 nan 8.150 nan 0.000 0.444 22 D N -0.228 120.175 120.400 0.006 0.000 2.117 22 D HA -0.057 4.584 4.640 0.000 0.000 0.198 22 D C 2.228 178.521 176.300 -0.010 0.000 0.982 22 D CA 1.487 55.486 54.000 -0.001 0.000 0.828 22 D CB -0.280 40.521 40.800 0.002 0.000 0.967 22 D HN 0.360 nan 8.370 nan 0.000 0.464 23 S N 0.315 116.007 115.700 -0.013 0.000 2.399 23 S HA -0.052 4.418 4.470 0.000 0.000 0.231 23 S C 2.160 176.730 174.600 -0.050 0.000 1.022 23 S CA 0.429 58.608 58.200 -0.035 0.000 0.983 23 S CB 0.026 63.200 63.200 -0.043 0.000 0.803 23 S HN 0.268 nan 8.310 nan 0.000 0.480 24 I N 1.753 122.299 120.570 -0.040 0.000 2.162 24 I HA -0.164 4.006 4.170 0.000 0.000 0.238 24 I C 2.763 178.862 176.117 -0.030 0.000 1.076 24 I CA 1.389 62.662 61.300 -0.045 0.000 1.353 24 I CB -0.744 37.240 38.000 -0.026 0.000 1.063 24 I HN 0.373 nan 8.210 nan 0.000 0.408 25 S N 0.697 116.388 115.700 -0.016 0.000 2.387 25 S HA -0.251 4.219 4.470 0.000 0.000 0.230 25 S C 1.785 176.376 174.600 -0.015 0.000 1.035 25 S CA 1.539 59.733 58.200 -0.010 0.000 1.014 25 S CB -0.642 62.555 63.200 -0.005 0.000 0.836 25 S HN 0.480 nan 8.310 nan 0.000 0.466 26 E N 1.612 121.800 120.200 -0.019 0.000 2.072 26 E HA 0.006 4.356 4.350 0.000 0.000 0.191 26 E C 2.460 179.045 176.600 -0.025 0.000 0.985 26 E CA 0.990 57.378 56.400 -0.020 0.000 0.801 26 E CB -0.421 29.266 29.700 -0.022 0.000 0.750 26 E HN 0.726 nan 8.360 nan 0.000 0.452 27 A N 0.761 123.560 122.820 -0.035 0.000 1.898 27 A HA -0.131 4.190 4.320 0.000 0.000 0.216 27 A C 2.463 180.029 177.584 -0.030 0.000 1.181 27 A CA 1.056 53.069 52.037 -0.041 0.000 0.620 27 A CB -0.562 18.402 19.000 -0.061 0.000 0.819 27 A HN 0.117 nan 8.150 nan 0.000 0.442 28 V N -0.260 119.640 119.914 -0.025 0.000 2.407 28 V HA -0.225 3.895 4.120 0.000 0.000 0.248 28 V C 2.702 178.789 176.094 -0.011 0.000 1.055 28 V CA 2.434 64.724 62.300 -0.016 0.000 1.049 28 V CB -1.327 30.491 31.823 -0.009 0.000 0.662 28 V HN 0.588 nan 8.190 nan 0.000 0.455 29 T N 0.445 114.992 114.554 -0.011 0.000 2.746 29 T HA -0.157 4.193 4.350 0.000 0.000 0.267 29 T C 2.071 176.765 174.700 -0.010 0.000 1.039 29 T CA 1.701 63.796 62.100 -0.008 0.000 1.142 29 T CB -0.400 68.463 68.868 -0.008 0.000 0.866 29 T HN 0.580 nan 8.240 nan 0.000 0.444 30 A N 1.228 124.040 122.820 -0.014 0.000 1.930 30 A HA 0.212 4.533 4.320 0.000 0.000 0.217 30 A C 2.588 180.163 177.584 -0.014 0.000 1.175 30 A CA 1.724 53.752 52.037 -0.014 0.000 0.627 30 A CB -0.946 18.042 19.000 -0.019 0.000 0.815 30 A HN 0.501 nan 8.150 nan 0.000 0.443 31 A N -0.760 122.051 122.820 -0.015 0.000 1.968 31 A HA 0.084 4.404 4.320 0.000 0.000 0.217 31 A C 2.120 179.699 177.584 -0.009 0.000 1.169 31 A CA 1.571 53.600 52.037 -0.014 0.000 0.638 31 A CB -0.633 18.357 19.000 -0.017 0.000 0.812 31 A HN 0.354 nan 8.150 nan 0.000 0.446 32 V N -0.591 119.319 119.914 -0.006 0.000 2.667 32 V HA -0.130 3.990 4.120 0.000 0.000 0.252 32 V C 2.711 178.804 176.094 -0.002 0.000 1.065 32 V CA 1.990 64.289 62.300 -0.002 0.000 1.083 32 V CB -0.212 31.611 31.823 0.001 0.000 0.692 32 V HN 0.645 nan 8.190 nan 0.000 0.468 33 S N 0.233 115.931 115.700 -0.004 0.000 2.387 33 S HA -0.104 4.366 4.470 0.000 0.000 0.226 33 S C 2.122 176.720 174.600 -0.004 0.000 1.026 33 S CA 1.412 59.610 58.200 -0.003 0.000 0.972 33 S CB -0.191 63.007 63.200 -0.004 0.000 0.814 33 S HN 0.596 nan 8.310 nan 0.000 0.477 34 A N 0.918 123.734 122.820 -0.006 0.000 2.015 34 A HA 0.100 4.420 4.320 0.000 0.000 0.219 34 A C 1.976 179.557 177.584 -0.005 0.000 1.163 34 A CA 1.022 53.055 52.037 -0.006 0.000 0.646 34 A CB -0.360 18.635 19.000 -0.008 0.000 0.806 34 A HN 0.454 nan 8.150 nan 0.000 0.448 35 R N -0.919 119.579 120.500 -0.004 0.000 2.320 35 R HA 0.282 4.622 4.340 0.000 0.000 0.211 35 R C 1.019 177.318 176.300 -0.002 0.000 0.931 35 R CA 0.566 56.664 56.100 -0.003 0.000 1.071 35 R CB -0.427 29.872 30.300 -0.003 0.000 1.025 35 R HN 0.715 nan 8.270 nan 0.000 0.495 36 G N 0.324 109.123 108.800 -0.001 0.000 2.203 36 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 36 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 36 G C -0.402 174.499 174.900 0.002 0.000 1.058 36 G CA -0.068 45.032 45.100 -0.000 0.000 0.781 36 G HN 0.357 nan 8.290 nan 0.000 0.496 37 E N -1.349 118.853 120.200 0.004 0.000 2.458 37 E HA 0.724 5.074 4.350 0.000 0.000 0.278 37 E C -0.251 176.353 176.600 0.008 0.000 1.004 37 E CA -0.631 55.773 56.400 0.007 0.000 0.823 37 E CB 1.731 31.436 29.700 0.009 0.000 1.396 37 E HN 0.909 nan 8.360 nan 0.000 0.463 38 A N 1.315 124.143 122.820 0.012 0.000 2.337 38 A HA 0.656 4.976 4.320 0.000 0.000 0.329 38 A C -1.062 176.529 177.584 0.011 0.000 1.146 38 A CA -0.581 51.462 52.037 0.010 0.000 0.800 38 A CB 0.826 19.833 19.000 0.012 0.000 1.220 38 A HN 0.421 nan 8.150 nan 0.000 0.472 39 L N 1.971 123.197 121.223 0.006 0.000 2.333 39 L HA 0.536 4.876 4.340 0.000 0.000 0.280 39 L C 0.001 176.873 176.870 0.003 0.000 1.004 39 L CA -0.286 54.557 54.840 0.006 0.000 0.820 39 L CB 1.900 43.961 42.059 0.003 0.000 1.247 39 L HN 0.759 nan 8.230 nan 0.000 0.416 40 S N 3.210 118.913 115.700 0.003 0.000 2.489 40 S HA 0.583 5.053 4.470 0.000 0.000 0.291 40 S C -0.963 173.637 174.600 -0.000 0.000 1.151 40 S CA -0.401 57.798 58.200 -0.000 0.000 1.082 40 S CB 1.659 64.858 63.200 -0.003 0.000 1.019 40 S HN 0.449 nan 8.310 nan 0.000 0.492 41 V N 4.042 123.954 119.914 -0.003 0.000 2.656 41 V HA 0.770 4.890 4.120 0.000 0.000 0.307 41 V C -0.602 175.489 176.094 -0.006 0.000 1.051 41 V CA -0.411 61.888 62.300 -0.003 0.000 0.893 41 V CB 2.160 33.982 31.823 -0.003 0.000 0.999 41 V HN 0.878 nan 8.190 nan 0.000 0.426 42 S N 4.496 120.192 115.700 -0.007 0.000 2.669 42 S HA 0.552 5.022 4.470 0.000 0.000 0.315 42 S C -0.317 174.271 174.600 -0.020 0.000 1.106 42 S CA -0.385 57.807 58.200 -0.012 0.000 1.107 42 S CB 0.726 63.920 63.200 -0.010 0.000 0.990 42 S HN 0.888 nan 8.310 nan 0.000 0.471 43 T N 6.350 120.890 114.554 -0.023 0.000 2.744 43 T HA 0.430 4.780 4.350 0.000 0.000 0.291 43 T C -0.197 174.472 174.700 -0.052 0.000 0.957 43 T CA -0.497 61.584 62.100 -0.032 0.000 1.002 43 T CB 0.333 69.187 68.868 -0.023 0.000 0.919 43 T HN 0.532 nan 8.240 nan 0.000 0.468 44 I N 3.661 124.180 120.570 -0.085 0.000 2.328 44 I HA 0.234 4.404 4.170 0.000 0.000 0.287 44 I C 0.494 176.528 176.117 -0.139 0.000 1.012 44 I CA -0.775 60.448 61.300 -0.129 0.000 1.195 44 I CB 0.992 38.861 38.000 -0.219 0.000 1.350 44 I HN 0.552 nan 8.210 nan 0.000 0.464 45 E N 6.704 126.847 120.200 -0.095 0.000 2.052 45 E HA 0.179 4.529 4.350 0.000 0.000 0.283 45 E C 1.175 177.721 176.600 -0.089 0.000 1.071 45 E CA -0.292 56.065 56.400 -0.073 0.000 0.851 45 E CB 1.649 31.327 29.700 -0.037 0.000 1.066 45 E HN 0.527 nan 8.360 nan 0.000 0.396 46 L N 1.837 122.993 121.223 -0.112 0.000 2.189 46 L HA -0.260 4.080 4.340 0.000 0.000 0.214 46 L C 2.340 179.192 176.870 -0.029 0.000 1.097 46 L CA 1.474 56.251 54.840 -0.106 0.000 0.764 46 L CB -0.487 41.518 42.059 -0.090 0.000 0.900 46 L HN 0.408 nan 8.230 nan 0.000 0.436 47 S N -0.829 114.868 115.700 -0.006 0.000 2.447 47 S HA -0.153 4.317 4.470 0.000 0.000 0.233 47 S C 1.396 176.000 174.600 0.007 0.000 1.006 47 S CA 0.740 58.950 58.200 0.017 0.000 0.957 47 S CB -0.259 62.958 63.200 0.028 0.000 0.773 47 S HN 0.550 nan 8.310 nan 0.000 0.507 48 E N 0.422 120.616 120.200 -0.010 0.000 2.437 48 E HA 0.294 4.644 4.350 0.000 0.000 0.189 48 E C 0.503 177.096 176.600 -0.013 0.000 1.054 48 E CA 0.019 56.413 56.400 -0.010 0.000 0.874 48 E CB 0.084 29.775 29.700 -0.016 0.000 1.011 48 E HN 0.502 nan 8.360 nan 0.000 0.474 49 L N 0.769 121.984 121.223 -0.013 0.000 3.229 49 L HA 0.158 4.498 4.340 0.000 0.000 0.286 49 L C 1.255 178.129 176.870 0.006 0.000 1.239 49 L CA -0.252 54.584 54.840 -0.008 0.000 1.035 49 L CB 0.399 42.448 42.059 -0.016 0.000 1.408 49 L HN 0.143 nan 8.230 nan 0.000 0.593 50 I N 1.743 122.320 120.570 0.011 0.000 2.069 50 I HA -0.197 3.973 4.170 0.000 0.000 0.237 50 I C 0.168 176.293 176.117 0.014 0.000 1.053 50 I CA 2.082 63.394 61.300 0.021 0.000 1.311 50 I CB -2.040 35.975 38.000 0.025 0.000 1.030 50 I HN 0.206 nan 8.210 nan 0.000 0.398 51 P HA -0.166 nan 4.420 nan 0.000 0.215 51 P C 1.027 178.324 177.300 -0.005 0.000 1.153 51 P CA 1.806 64.908 63.100 0.004 0.000 0.853 51 P CB -0.181 31.521 31.700 0.004 0.000 0.788 52 D N -0.300 120.095 120.400 -0.009 0.000 2.104 52 D HA -0.110 4.530 4.640 0.000 0.000 0.194 52 D C 1.138 177.411 176.300 -0.045 0.000 0.994 52 D CA 0.790 54.775 54.000 -0.025 0.000 0.830 52 D CB -0.730 40.056 40.800 -0.023 0.000 0.959 52 D HN 0.046 nan 8.370 nan 0.000 0.452 59 T N 1.990 116.554 114.554 0.018 0.000 2.883 59 T HA 0.583 4.934 4.350 0.000 0.000 0.301 59 T C 0.108 174.832 174.700 0.040 0.000 1.158 59 T CA -0.989 61.126 62.100 0.025 0.000 1.007 59 T CB 2.568 71.451 68.868 0.024 0.000 1.186 59 T HN 0.211 nan 8.240 nan 0.000 0.499 60 R N 1.003 121.533 120.500 0.049 0.000 2.335 60 R HA 0.156 4.496 4.340 0.000 0.000 0.223 60 R C -0.349 176.039 176.300 0.147 0.000 0.940 60 R CA -0.010 56.140 56.100 0.083 0.000 1.086 60 R CB -0.941 29.386 30.300 0.043 0.000 1.073 60 R HN 0.398 nan 8.270 nan 0.000 0.504 61 V N 2.936 122.919 119.914 0.115 0.000 2.572 61 V HA 0.043 4.163 4.120 0.000 0.000 0.291 61 V C -0.299 175.921 176.094 0.210 0.000 1.039 61 V CA -0.101 62.277 62.300 0.130 0.000 1.055 61 V CB 0.489 32.349 31.823 0.062 0.000 0.969 61 V HN 0.326 nan 8.190 nan 0.000 0.482 62 H N 2.154 121.213 119.070 -0.019 0.000 2.504 62 H HA 0.437 4.993 4.556 0.000 0.000 0.322 62 H C 0.641 175.961 175.328 -0.012 0.000 1.055 62 H CA -0.411 55.624 56.048 -0.021 0.000 1.231 62 H CB 1.188 30.931 29.762 -0.031 0.000 1.417 62 H HN 0.833 nan 8.280 nan 0.000 0.472 63 T N -0.184 114.399 114.554 0.048 0.000 2.748 63 T HA -0.008 4.342 4.350 0.000 0.000 0.304 63 T C 1.478 176.203 174.700 0.041 0.000 1.041 63 T CA -0.259 61.860 62.100 0.032 0.000 1.033 63 T CB 0.665 69.537 68.868 0.006 0.000 0.995 63 T HN 0.543 nan 8.240 nan 0.000 0.536 64 T N 0.230 114.801 114.554 0.028 0.000 2.720 64 T HA -0.101 4.249 4.350 0.000 0.000 0.268 64 T C 1.910 176.623 174.700 0.023 0.000 1.037 64 T CA 1.695 63.809 62.100 0.024 0.000 1.144 64 T CB -0.367 68.510 68.868 0.015 0.000 0.864 64 T HN 0.757 nan 8.240 nan 0.000 0.444 65 K N 0.415 120.825 120.400 0.016 0.000 2.026 65 K HA -0.045 4.276 4.320 0.000 0.000 0.208 65 K C 2.150 178.762 176.600 0.020 0.000 1.048 65 K CA 1.063 57.357 56.287 0.012 0.000 0.929 65 K CB -0.367 32.136 32.500 0.005 0.000 0.713 65 K HN 0.152 nan 8.250 nan 0.000 0.439 66 L N 1.335 122.568 121.223 0.015 0.000 2.141 66 L HA -0.092 4.249 4.340 0.000 0.000 0.209 66 L C 2.049 178.952 176.870 0.054 0.000 1.094 66 L CA 1.766 56.614 54.840 0.015 0.000 0.763 66 L CB -0.411 41.601 42.059 -0.079 0.000 0.908 66 L HN 0.258 nan 8.230 nan 0.000 0.437 67 E N -0.031 120.214 120.200 0.076 0.000 2.106 67 E HA -0.205 4.145 4.350 0.000 0.000 0.192 67 E C 1.998 178.627 176.600 0.048 0.000 0.984 67 E CA 1.515 57.967 56.400 0.087 0.000 0.806 67 E CB -0.058 29.684 29.700 0.069 0.000 0.750 67 E HN 0.622 nan 8.360 nan 0.000 0.458 68 E N -0.239 119.982 120.200 0.035 0.000 2.107 68 E HA -0.090 4.260 4.350 0.000 0.000 0.191 68 E C 2.180 178.797 176.600 0.027 0.000 0.982 68 E CA 0.954 57.368 56.400 0.023 0.000 0.809 68 E CB -0.069 29.640 29.700 0.015 0.000 0.756 68 E HN 0.351 nan 8.360 nan 0.000 0.459 69 I N 1.412 122.005 120.570 0.039 0.000 2.163 69 I HA -0.252 3.919 4.170 0.000 0.000 0.240 69 I C 2.850 179.010 176.117 0.071 0.000 1.081 69 I CA 1.648 62.979 61.300 0.053 0.000 1.353 69 I CB -0.569 37.476 38.000 0.075 0.000 1.054 69 I HN 0.226 nan 8.210 nan 0.000 0.407 70 T N -2.380 112.215 114.554 0.068 0.000 2.867 70 T HA -0.100 4.250 4.350 0.000 0.000 0.268 70 T C 1.945 176.656 174.700 0.018 0.000 1.057 70 T CA 1.522 63.641 62.100 0.031 0.000 1.136 70 T CB -0.392 68.472 68.868 -0.006 0.000 0.874 70 T HN 0.174 nan 8.240 nan 0.000 0.466 71 S N 1.776 117.489 115.700 0.021 0.000 2.371 71 S HA 0.202 4.673 4.470 0.000 0.000 0.224 71 S C 2.652 177.259 174.600 0.012 0.000 1.029 71 S CA 0.836 59.042 58.200 0.010 0.000 0.978 71 S CB -0.777 62.428 63.200 0.008 0.000 0.833 71 S HN 0.761 nan 8.310 nan 0.000 0.466 72 A N 1.586 124.416 122.820 0.017 0.000 1.902 72 A HA -0.036 4.284 4.320 0.000 0.000 0.217 72 A C 2.106 179.703 177.584 0.020 0.000 1.181 72 A CA 1.332 53.378 52.037 0.015 0.000 0.623 72 A CB -0.797 18.210 19.000 0.013 0.000 0.818 72 A HN 0.401 nan 8.150 nan 0.000 0.443 73 L N 0.230 121.471 121.223 0.031 0.000 1.971 73 L HA -0.176 4.164 4.340 0.000 0.000 0.215 73 L C 2.446 179.334 176.870 0.030 0.000 1.072 73 L CA 2.828 57.691 54.840 0.039 0.000 0.758 73 L CB -0.880 41.216 42.059 0.062 0.000 0.889 73 L HN 0.276 nan 8.230 nan 0.000 0.433 74 S N -0.539 115.172 115.700 0.018 0.000 2.442 74 S HA -0.053 4.417 4.470 0.000 0.000 0.236 74 S C 1.715 176.324 174.600 0.014 0.000 1.007 74 S CA 0.918 59.126 58.200 0.013 0.000 0.965 74 S CB -0.485 62.715 63.200 -0.000 0.000 0.773 74 S HN 0.659 nan 8.310 nan 0.000 0.504 75 A N 0.712 123.541 122.820 0.014 0.000 2.308 75 A HA 0.419 4.739 4.320 0.000 0.000 0.217 75 A C 0.969 178.564 177.584 0.017 0.000 1.216 75 A CA -0.257 51.788 52.037 0.014 0.000 0.864 75 A CB 0.101 19.107 19.000 0.010 0.000 0.902 75 A HN 0.302 nan 8.150 nan 0.000 0.499 76 S N 0.447 116.160 115.700 0.021 0.000 2.614 76 S HA 0.174 4.644 4.470 0.000 0.000 0.265 76 S C 0.333 174.947 174.600 0.024 0.000 1.303 76 S CA -0.321 57.893 58.200 0.023 0.000 1.000 76 S CB 0.658 63.874 63.200 0.028 0.000 0.935 76 S HN 0.457 nan 8.310 nan 0.000 0.551 77 D N 0.305 120.719 120.400 0.023 0.000 2.355 77 D HA 0.203 4.844 4.640 0.000 0.000 0.206 77 D C 0.769 177.083 176.300 0.024 0.000 1.010 77 D CA 0.459 54.472 54.000 0.023 0.000 0.875 77 D CB 0.331 41.143 40.800 0.021 0.000 0.966 77 D HN 0.582 nan 8.370 nan 0.000 0.512 78 G N 0.428 109.245 108.800 0.027 0.000 2.690 78 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 78 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 78 G C -2.056 172.869 174.900 0.041 0.000 1.399 78 G CA -0.467 44.652 45.100 0.031 0.000 0.890 78 G HN 0.028 nan 8.290 nan 0.000 0.485 79 L N 0.975 122.230 121.223 0.053 0.000 2.436 79 L HA 0.822 5.162 4.340 0.000 0.000 0.268 79 L C -1.195 175.722 176.870 0.078 0.000 0.974 79 L CA -0.805 54.079 54.840 0.073 0.000 0.826 79 L CB 2.321 44.443 42.059 0.105 0.000 1.291 79 L HN 0.398 nan 8.230 nan 0.000 0.406 80 V N 5.214 125.175 119.914 0.079 0.000 2.487 80 V HA 0.659 4.779 4.120 0.000 0.000 0.298 80 V C -0.630 175.534 176.094 0.117 0.000 1.028 80 V CA -0.549 61.798 62.300 0.079 0.000 0.860 80 V CB 2.065 33.916 31.823 0.046 0.000 0.991 80 V HN 0.657 nan 8.190 nan 0.000 0.427 81 V N 2.361 122.367 119.914 0.154 0.000 2.555 81 V HA 1.045 5.165 4.120 0.000 0.000 0.302 81 V C -0.133 176.047 176.094 0.143 0.000 1.038 81 V CA -0.668 61.777 62.300 0.242 0.000 0.887 81 V CB 1.531 33.613 31.823 0.432 0.000 0.991 81 V HN 1.112 nan 8.190 nan 0.000 0.434 82 A N 3.018 125.912 122.820 0.123 0.000 2.398 82 A HA 0.892 5.212 4.320 0.000 0.000 0.301 82 A C -0.362 177.165 177.584 -0.095 0.000 1.041 82 A CA -0.224 51.807 52.037 -0.010 0.000 0.711 82 A CB 2.016 21.018 19.000 0.003 0.000 1.240 82 A HN 1.422 nan 8.150 nan 0.000 0.420 83 T N 3.318 117.716 114.554 -0.259 0.000 2.916 83 T HA 0.770 5.121 4.350 0.000 0.000 0.305 83 T C -3.042 171.484 174.700 -0.290 0.000 1.119 83 T CA -1.675 60.219 62.100 -0.344 0.000 1.008 83 T CB 1.972 70.401 68.868 -0.732 0.000 1.129 83 T HN 0.459 nan 8.240 nan 0.000 0.480 84 P HA 0.418 nan 4.420 nan 0.000 0.279 84 P C -0.967 176.114 177.300 -0.365 0.000 1.282 84 P CA -0.434 62.473 63.100 -0.322 0.000 0.788 84 P CB 0.664 32.137 31.700 -0.378 0.000 1.139 85 V N 0.828 120.629 119.914 -0.187 0.000 2.384 85 V HA 0.349 4.469 4.120 0.000 0.000 0.287 85 V C -0.351 175.874 176.094 0.218 0.000 1.020 85 V CA -0.186 62.101 62.300 -0.021 0.000 0.850 85 V CB 0.220 32.141 31.823 0.164 0.000 0.987 85 V HN 0.308 nan 8.190 nan 0.000 0.436 86 F N 4.200 124.175 119.950 0.042 0.000 2.507 86 F HA 0.617 5.144 4.527 0.000 0.000 0.325 86 F C 0.705 176.503 175.800 -0.004 0.000 1.116 86 F CA -1.982 56.039 58.000 0.036 0.000 0.930 86 F CB 1.923 40.955 39.000 0.053 0.000 1.146 86 F HN 0.421 nan 8.300 nan 0.000 0.447 87 K N 1.771 122.277 120.400 0.178 0.000 3.077 87 K HA -0.209 4.111 4.320 0.000 0.000 0.264 87 K C 0.499 177.062 176.600 -0.061 0.000 1.008 87 K CA 0.798 57.117 56.287 0.053 0.000 0.740 87 K CB -1.879 30.648 32.500 0.046 0.000 1.273 87 K HN 1.265 nan 8.250 nan 0.000 0.477 88 A N -1.513 121.212 122.820 -0.159 0.000 2.869 88 A HA -0.211 4.109 4.320 0.000 0.000 0.280 88 A C 0.461 177.843 177.584 -0.337 0.000 1.458 88 A CA 1.663 53.366 52.037 -0.556 0.000 0.776 88 A CB -1.482 17.132 19.000 -0.642 0.000 1.028 88 A HN 1.157 nan 8.150 nan 0.000 0.547 89 S N -2.552 113.039 115.700 -0.182 0.000 2.656 89 S HA 0.604 5.074 4.470 0.000 0.000 0.265 89 S C -0.220 174.296 174.600 -0.139 0.000 1.132 89 S CA -0.099 57.967 58.200 -0.223 0.000 0.819 89 S CB 0.300 63.298 63.200 -0.337 0.000 1.119 89 S HN 1.703 nan 8.310 nan 0.000 0.476 90 Y N 0.719 120.983 120.300 -0.060 0.000 2.385 90 Y HA 0.559 5.109 4.550 0.000 0.000 0.346 90 Y C 0.808 176.690 175.900 -0.031 0.000 1.270 90 Y CA -0.466 57.548 58.100 -0.143 0.000 1.472 90 Y CB -1.145 37.166 38.460 -0.249 0.000 1.354 90 Y HN 0.425 nan 8.280 nan 0.000 0.611 91 T N 1.891 116.564 114.554 0.199 0.000 2.930 91 T HA 0.208 4.558 4.350 0.000 0.000 0.306 91 T C 1.424 176.371 174.700 0.411 0.000 1.045 91 T CA 0.550 62.771 62.100 0.203 0.000 1.134 91 T CB 0.801 69.655 68.868 -0.023 0.000 0.961 91 T HN 0.978 nan 8.240 nan 0.000 0.545 92 G N 2.104 111.123 108.800 0.365 0.000 2.442 92 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 92 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 92 G C 1.486 176.542 174.900 0.261 0.000 1.141 92 G CA 0.505 45.789 45.100 0.307 0.000 0.763 92 G HN 0.602 nan 8.290 nan 0.000 0.554 93 L N -0.301 121.071 121.223 0.250 0.000 2.046 93 L HA 0.106 4.446 4.340 0.000 0.000 0.208 93 L C 2.433 179.431 176.870 0.213 0.000 1.077 93 L CA 1.610 56.568 54.840 0.197 0.000 0.747 93 L CB -0.644 41.521 42.059 0.176 0.000 0.896 93 L HN 0.240 nan 8.230 nan 0.000 0.432 94 F N 0.716 120.727 119.950 0.102 0.000 2.069 94 F HA -0.149 4.378 4.527 0.000 0.000 0.298 94 F C 1.790 177.693 175.800 0.171 0.000 1.113 94 F CA 1.365 59.425 58.000 0.099 0.000 1.214 94 F CB -0.313 38.690 39.000 0.005 0.000 0.978 94 F HN 0.029 nan 8.300 nan 0.000 0.474 98 F N 1.926 121.716 119.950 -0.266 0.000 2.407 98 F HA 0.001 4.529 4.527 0.000 0.000 0.299 98 F C 1.932 177.604 175.800 -0.214 0.000 1.097 98 F CA 1.510 59.335 58.000 -0.291 0.000 1.422 98 F CB -0.275 38.573 39.000 -0.253 0.000 1.067 98 F HN -0.041 nan 8.300 nan 0.000 0.539 99 D N 0.094 120.478 120.400 -0.028 0.000 2.224 99 D HA -0.099 4.542 4.640 0.000 0.000 0.205 99 D C 2.343 178.598 176.300 -0.074 0.000 0.965 99 D CA 0.921 54.912 54.000 -0.015 0.000 0.852 99 D CB -0.041 40.765 40.800 0.010 0.000 0.947 99 D HN 0.175 nan 8.370 nan 0.000 0.494 100 I N 0.959 121.416 120.570 -0.187 0.000 2.761 100 I HA -0.042 4.128 4.170 0.000 0.000 0.261 100 I C 1.163 177.180 176.117 -0.166 0.000 1.198 100 I CA 0.347 61.534 61.300 -0.187 0.000 1.482 100 I CB -0.649 37.153 38.000 -0.330 0.000 1.100 100 I HN -0.066 nan 8.210 nan 0.000 0.445 101 L N 0.880 121.938 121.223 -0.275 0.000 2.464 101 L HA 0.069 4.409 4.340 0.000 0.000 0.264 101 L C 0.545 177.369 176.870 -0.077 0.000 1.199 101 L CA -0.235 54.478 54.840 -0.210 0.000 0.818 101 L CB 0.192 42.092 42.059 -0.265 0.000 1.102 101 L HN 0.063 nan 8.230 nan 0.000 0.473 102 D N 0.419 120.782 120.400 -0.061 0.000 2.360 102 D HA 0.024 4.664 4.640 0.000 0.000 0.242 102 D C 1.150 177.442 176.300 -0.014 0.000 1.184 102 D CA -0.029 53.949 54.000 -0.036 0.000 0.930 102 D CB 1.112 41.885 40.800 -0.045 0.000 1.161 102 D HN 0.559 nan 8.370 nan 0.000 0.447 103 T N 0.385 114.935 114.554 -0.005 0.000 2.635 103 T HA -0.181 4.169 4.350 0.000 0.000 0.267 103 T C 1.060 175.742 174.700 -0.030 0.000 1.040 103 T CA 1.516 63.615 62.100 -0.001 0.000 1.156 103 T CB -0.161 68.703 68.868 -0.007 0.000 0.863 103 T HN 0.536 nan 8.240 nan 0.000 0.430 104 D N 1.103 121.484 120.400 -0.033 0.000 2.325 104 D HA 0.278 4.918 4.640 0.000 0.000 0.234 104 D C 1.738 178.025 176.300 -0.023 0.000 1.122 104 D CA 0.367 54.346 54.000 -0.035 0.000 0.850 104 D CB -0.173 40.607 40.800 -0.033 0.000 0.921 104 D HN 0.370 nan 8.370 nan 0.000 0.513 105 A N 0.840 123.649 122.820 -0.017 0.000 1.908 105 A HA -0.085 4.235 4.320 0.000 0.000 0.218 105 A C 1.995 179.584 177.584 0.008 0.000 1.181 105 A CA 0.871 52.900 52.037 -0.013 0.000 0.627 105 A CB -0.417 18.564 19.000 -0.031 0.000 0.818 105 A HN 0.356 nan 8.150 nan 0.000 0.445 106 L N 0.475 121.714 121.223 0.026 0.000 3.141 106 L HA 0.150 4.490 4.340 0.000 0.000 0.267 106 L C -0.363 176.522 176.870 0.024 0.000 1.281 106 L CA -0.504 54.363 54.840 0.045 0.000 1.037 106 L CB 0.370 42.489 42.059 0.101 0.000 1.407 106 L HN 0.030 nan 8.230 nan 0.000 0.566 107 T N 1.484 116.039 114.554 0.001 0.000 2.793 107 T HA 0.392 4.742 4.350 0.000 0.000 0.289 107 T C 0.868 175.568 174.700 -0.001 0.000 0.956 107 T CA 0.792 62.886 62.100 -0.011 0.000 1.177 107 T CB 0.572 69.426 68.868 -0.023 0.000 0.897 107 T HN 0.650 nan 8.240 nan 0.000 0.533 111 T N 1.163 115.743 114.554 0.044 0.000 2.894 111 T HA 0.681 5.031 4.350 0.000 0.000 0.309 111 T C -0.720 174.010 174.700 0.049 0.000 1.208 111 T CA -0.561 61.574 62.100 0.057 0.000 1.016 111 T CB 1.337 70.251 68.868 0.078 0.000 1.192 111 T HN 0.276 nan 8.240 nan 0.000 0.491 112 I N 2.888 123.491 120.570 0.055 0.000 2.418 112 I HA 0.465 4.635 4.170 0.000 0.000 0.287 112 I C -0.140 176.015 176.117 0.063 0.000 1.008 112 I CA -1.079 60.248 61.300 0.045 0.000 1.104 112 I CB 1.392 39.410 38.000 0.029 0.000 1.264 112 I HN 0.591 nan 8.210 nan 0.000 0.438 113 I N 3.750 124.357 120.570 0.062 0.000 2.385 113 I HA 0.895 5.065 4.170 0.000 0.000 0.294 113 I C -0.249 175.906 176.117 0.063 0.000 0.988 113 I CA -0.176 61.165 61.300 0.069 0.000 1.265 113 I CB 1.618 39.657 38.000 0.065 0.000 1.388 113 I HN 0.577 nan 8.210 nan 0.000 0.480 114 A N 4.586 127.432 122.820 0.044 0.000 2.515 114 A HA 0.980 5.301 4.320 0.000 0.000 0.298 114 A C -0.887 176.681 177.584 -0.028 0.000 1.059 114 A CA -0.326 51.733 52.037 0.037 0.000 0.698 114 A CB 1.775 20.796 19.000 0.035 0.000 1.289 114 A HN 1.285 nan 8.150 nan 0.000 0.404 115 A N 0.048 122.841 122.820 -0.044 0.000 2.594 115 A HA 0.967 5.287 4.320 0.000 0.000 0.291 115 A C -0.509 176.820 177.584 -0.424 0.000 1.105 115 A CA -0.089 51.854 52.037 -0.158 0.000 0.694 115 A CB 1.613 20.614 19.000 0.002 0.000 1.291 115 A HN 1.841 nan 8.150 nan 0.000 0.410 116 T N -1.032 113.257 114.554 -0.443 0.000 2.923 116 T HA 0.794 5.144 4.350 0.000 0.000 0.311 116 T C -0.678 173.801 174.700 -0.369 0.000 1.183 116 T CA 0.555 62.333 62.100 -0.535 0.000 1.020 116 T CB 1.322 70.043 68.868 -0.245 0.000 1.165 116 T HN 2.371 nan 8.240 nan 0.000 0.482 117 A N 2.284 124.897 122.820 -0.346 0.000 2.524 117 A HA 0.848 5.168 4.320 0.000 0.000 0.303 117 A C 1.000 178.533 177.584 -0.084 0.000 1.195 117 A CA 0.038 52.030 52.037 -0.074 0.000 0.651 117 A CB 0.140 19.237 19.000 0.162 0.000 1.323 117 A HN 1.084 nan 8.150 nan 0.000 0.479 118 G N 0.035 108.819 108.800 -0.026 0.000 2.499 118 G HA2 0.293 4.253 3.960 0.000 0.000 0.213 118 G HA3 0.293 4.253 3.960 0.000 0.000 0.213 118 G C 1.139 176.006 174.900 -0.055 0.000 1.230 118 G CA 1.669 46.725 45.100 -0.073 0.000 0.813 118 G HN 1.725 nan 8.290 nan 0.000 0.542 119 S N -0.620 115.071 115.700 -0.014 0.000 2.694 119 S HA 0.633 5.103 4.470 0.000 0.000 0.278 119 S C 0.938 175.608 174.600 0.116 0.000 1.152 119 S CA 0.301 58.498 58.200 -0.005 0.000 1.010 119 S CB 1.714 64.873 63.200 -0.068 0.000 1.104 119 S HN 0.793 nan 8.310 nan 0.000 0.547 120 A N -0.119 122.730 122.820 0.049 0.000 2.390 120 A HA 0.239 4.559 4.320 0.000 0.000 0.232 120 A C 1.966 179.435 177.584 -0.193 0.000 1.233 120 A CA 0.099 52.137 52.037 0.001 0.000 0.907 120 A CB -0.579 18.422 19.000 0.002 0.000 0.967 120 A HN 0.899 nan 8.150 nan 0.000 0.512 121 R N -0.555 119.852 120.500 -0.155 0.000 2.200 121 R HA -0.129 4.211 4.340 0.000 0.000 0.234 121 R C 0.448 176.678 176.300 -0.117 0.000 1.127 121 R CA 1.923 57.918 56.100 -0.175 0.000 0.989 121 R CB -0.675 29.493 30.300 -0.221 0.000 0.869 121 R HN 0.683 nan 8.270 nan 0.000 0.459 122 H N 0.589 119.561 119.070 -0.163 0.000 2.488 122 H HA 0.148 4.704 4.556 0.000 0.000 0.294 122 H C 1.048 176.099 175.328 -0.462 0.000 1.088 122 H CA -0.013 55.937 56.048 -0.162 0.000 1.086 122 H CB 0.789 30.572 29.762 0.035 0.000 1.569 122 H HN 0.417 nan 8.280 nan 0.000 0.548 123 S N 0.702 115.913 115.700 -0.814 0.000 2.547 123 S HA -0.138 4.333 4.470 0.000 0.000 0.235 123 S C 1.941 176.319 174.600 -0.370 0.000 0.980 123 S CA 0.526 57.959 58.200 -1.278 0.000 0.941 123 S CB -0.430 62.189 63.200 -0.968 0.000 0.763 123 S HN 0.418 nan 8.310 nan 0.000 0.532 124 L N -0.120 121.001 121.223 -0.170 0.000 2.353 124 L HA 0.212 4.552 4.340 0.000 0.000 0.220 124 L C 2.142 179.066 176.870 0.090 0.000 1.133 124 L CA 0.770 55.617 54.840 0.012 0.000 0.798 124 L CB -1.436 40.588 42.059 -0.059 0.000 0.922 124 L HN 0.194 nan 8.230 nan 0.000 0.445 125 V N -0.407 119.535 119.914 0.046 0.000 2.867 125 V HA -0.189 3.931 4.120 0.000 0.000 0.260 125 V C 2.302 178.467 176.094 0.117 0.000 1.099 125 V CA 1.595 63.941 62.300 0.076 0.000 1.122 125 V CB -0.167 31.723 31.823 0.111 0.000 0.708 125 V HN 0.566 nan 8.190 nan 0.000 0.490 126 L N -0.566 120.737 121.223 0.134 0.000 2.034 126 L HA -0.011 4.329 4.340 0.000 0.000 0.203 126 L C 1.859 178.765 176.870 0.060 0.000 1.074 126 L CA 1.667 56.577 54.840 0.117 0.000 0.748 126 L CB -0.473 41.668 42.059 0.137 0.000 0.905 126 L HN 0.247 nan 8.230 nan 0.000 0.439 127 D N -1.856 118.561 120.400 0.028 0.000 2.342 127 D HA 0.016 4.656 4.640 0.000 0.000 0.221 127 D C 0.470 176.551 176.300 -0.365 0.000 1.101 127 D CA 0.528 54.443 54.000 -0.142 0.000 0.837 127 D CB 0.561 41.240 40.800 -0.202 0.000 0.938 127 D HN 0.303 nan 8.370 nan 0.000 0.508 128 Y N -0.863 119.437 120.300 -0.000 0.000 2.610 128 Y HA 0.413 4.963 4.550 0.000 0.000 0.254 128 Y C 1.331 177.216 175.900 -0.025 0.000 1.110 128 Y CA -0.195 57.895 58.100 -0.017 0.000 1.238 128 Y CB 1.053 39.490 38.460 -0.039 0.000 1.322 128 Y HN -0.001 nan 8.280 nan 0.000 0.547 129 A N -1.428 121.453 122.820 0.101 0.000 1.703 129 A HA 0.199 4.520 4.320 0.000 0.000 0.211 129 A C 1.136 178.869 177.584 0.248 0.000 1.773 129 A CA 0.217 52.307 52.037 0.089 0.000 1.186 129 A CB -0.494 18.445 19.000 -0.101 0.000 1.117 129 A HN 0.109 nan 8.150 nan 0.000 0.501 130 L N 0.624 121.971 121.223 0.207 0.000 2.023 130 L HA 0.118 4.459 4.340 0.000 0.000 0.205 130 L C 2.451 179.368 176.870 0.080 0.000 1.073 130 L CA 2.235 57.171 54.840 0.161 0.000 0.745 130 L CB -0.773 41.343 42.059 0.096 0.000 0.900 130 L HN 0.530 nan 8.230 nan 0.000 0.435 131 R N -0.384 120.145 120.500 0.048 0.000 2.096 131 R HA -0.188 4.153 4.340 0.000 0.000 0.240 131 R C -0.522 175.792 176.300 0.023 0.000 1.139 131 R CA 2.013 58.123 56.100 0.016 0.000 0.952 131 R CB -1.268 29.015 30.300 -0.029 0.000 0.854 131 R HN 0.263 nan 8.270 nan 0.000 0.436 132 P HA -0.135 nan 4.420 nan 0.000 0.216 132 P C 1.142 178.496 177.300 0.091 0.000 1.153 132 P CA 0.819 63.949 63.100 0.050 0.000 0.848 132 P CB -0.085 31.639 31.700 0.041 0.000 0.787 133 L N -0.857 120.420 121.223 0.090 0.000 2.042 133 L HA -0.138 4.202 4.340 0.000 0.000 0.210 133 L C 1.975 178.873 176.870 0.046 0.000 1.076 133 L CA 2.008 56.884 54.840 0.061 0.000 0.749 133 L CB -1.406 40.644 42.059 -0.015 0.000 0.893 133 L HN -0.105 nan 8.230 nan 0.000 0.432 134 L N -1.179 120.048 121.223 0.008 0.000 2.217 134 L HA -0.063 4.277 4.340 0.000 0.000 0.211 134 L C 2.482 179.386 176.870 0.056 0.000 1.107 134 L CA 1.329 56.182 54.840 0.022 0.000 0.783 134 L CB -1.394 40.676 42.059 0.019 0.000 0.919 134 L HN 0.323 nan 8.230 nan 0.000 0.442 135 S N -1.334 114.405 115.700 0.066 0.000 2.357 135 S HA -0.128 4.342 4.470 0.000 0.000 0.221 135 S C 0.969 175.615 174.600 0.077 0.000 1.031 135 S CA 0.186 58.420 58.200 0.057 0.000 0.982 135 S CB -0.276 62.954 63.200 0.049 0.000 0.853 135 S HN 0.359 nan 8.310 nan 0.000 0.458 139 A N 1.003 123.832 122.820 0.014 0.000 2.366 139 A HA 0.437 4.757 4.320 0.000 0.000 0.249 139 A C 0.282 177.880 177.584 0.024 0.000 1.084 139 A CA -0.153 51.903 52.037 0.032 0.000 0.794 139 A CB 0.903 19.938 19.000 0.058 0.000 1.034 139 A HN 0.081 nan 8.150 nan 0.000 0.491 140 V N 3.775 123.704 119.914 0.025 0.000 2.277 140 V HA 0.453 4.573 4.120 0.000 0.000 0.269 140 V C -0.459 175.649 176.094 0.024 0.000 1.036 140 V CA -0.433 61.878 62.300 0.019 0.000 0.821 140 V CB 0.363 32.195 31.823 0.014 0.000 1.052 140 V HN 0.596 nan 8.190 nan 0.000 0.462 141 V N 7.806 127.734 119.914 0.024 0.000 2.455 141 V HA 0.256 4.376 4.120 0.000 0.000 0.273 141 V C 0.611 176.716 176.094 0.019 0.000 1.045 141 V CA -0.039 62.277 62.300 0.027 0.000 0.976 141 V CB 1.298 33.136 31.823 0.026 0.000 0.993 141 V HN 0.858 nan 8.190 nan 0.000 0.475 142 V N 4.081 124.006 119.914 0.019 0.000 2.740 142 V HA 0.212 4.332 4.120 0.000 0.000 0.303 142 V C -1.224 174.878 176.094 0.013 0.000 1.054 142 V CA -0.973 61.335 62.300 0.013 0.000 1.106 142 V CB 0.273 32.102 31.823 0.010 0.000 0.957 142 V HN 0.659 nan 8.190 nan 0.000 0.486 143 P HA -0.102 nan 4.420 nan 0.000 0.217 143 P C 0.712 178.021 177.300 0.015 0.000 1.151 143 P CA 1.495 64.600 63.100 0.008 0.000 0.849 143 P CB -0.206 31.497 31.700 0.005 0.000 0.787 144 T N 1.033 115.595 114.554 0.013 0.000 2.978 144 T HA 0.371 4.721 4.350 0.000 0.000 0.278 144 T C 0.811 175.529 174.700 0.029 0.000 0.945 144 T CA -0.290 61.821 62.100 0.018 0.000 1.070 144 T CB -0.044 68.825 68.868 0.001 0.000 0.948 144 T HN 0.021 nan 8.240 nan 0.000 0.617 145 G N 1.651 110.482 108.800 0.051 0.000 2.507 145 G HA2 0.510 4.470 3.960 0.000 0.000 0.271 145 G HA3 0.510 4.470 3.960 0.000 0.000 0.271 145 G C -0.688 174.276 174.900 0.106 0.000 1.189 145 G CA -0.499 44.647 45.100 0.076 0.000 0.859 145 G HN 0.567 nan 8.290 nan 0.000 0.542 146 V N 1.103 121.094 119.914 0.129 0.000 2.407 146 V HA 0.392 4.512 4.120 0.000 0.000 0.291 146 V C -1.171 175.089 176.094 0.276 0.000 1.018 146 V CA -0.581 61.823 62.300 0.174 0.000 0.842 146 V CB 1.225 33.091 31.823 0.072 0.000 0.996 146 V HN 0.608 nan 8.190 nan 0.000 0.426 147 F N 4.564 124.667 119.950 0.256 0.000 2.382 147 F HA 0.753 5.280 4.527 0.000 0.000 0.361 147 F C 0.449 176.385 175.800 0.227 0.000 1.109 147 F CA -0.644 57.476 58.000 0.200 0.000 1.031 147 F CB 1.079 40.156 39.000 0.128 0.000 1.234 147 F HN 0.545 nan 8.300 nan 0.000 0.445 148 A N 5.188 127.856 122.820 -0.254 0.000 2.316 148 A HA 0.691 5.011 4.320 0.000 0.000 0.311 148 A C -0.222 177.139 177.584 -0.372 0.000 1.339 148 A CA -0.196 51.691 52.037 -0.250 0.000 0.960 148 A CB -0.303 18.746 19.000 0.082 0.000 1.152 148 A HN 0.947 nan 8.150 nan 0.000 0.547 149 A N 3.256 125.926 122.820 -0.250 0.000 2.366 149 A HA 0.479 4.799 4.320 0.000 0.000 0.322 149 A C 1.418 178.665 177.584 -0.561 0.000 1.397 149 A CA 0.150 52.055 52.037 -0.221 0.000 0.984 149 A CB -0.479 18.526 19.000 0.009 0.000 1.149 149 A HN 1.300 nan 8.150 nan 0.000 0.540 150 T N 0.052 114.090 114.554 -0.860 0.000 2.778 150 T HA -0.236 4.114 4.350 0.000 0.000 0.269 150 T C 0.991 175.023 174.700 -1.113 0.000 1.050 150 T CA 1.955 63.049 62.100 -1.678 0.000 1.137 150 T CB -0.498 67.846 68.868 -0.873 0.000 0.860 150 T HN 0.738 nan 8.240 nan 0.000 0.468 151 E N 1.186 121.066 120.200 -0.533 0.000 2.472 151 E HA -0.053 4.297 4.350 0.000 0.000 0.200 151 E C 0.983 177.471 176.600 -0.187 0.000 1.046 151 E CA 0.723 56.952 56.400 -0.285 0.000 0.871 151 E CB -0.037 29.561 29.700 -0.171 0.000 0.806 151 E HN 0.616 nan 8.360 nan 0.000 0.533 152 D N -0.013 120.270 120.400 -0.194 0.000 2.398 152 D HA 0.026 4.666 4.640 0.000 0.000 0.210 152 D C -0.300 176.111 176.300 0.185 0.000 1.094 152 D CA -0.015 53.983 54.000 -0.002 0.000 0.839 152 D CB 0.252 41.059 40.800 0.011 0.000 0.963 152 D HN 0.016 nan 8.370 nan 0.000 0.506 153 F N 1.977 121.870 119.950 -0.094 0.000 2.494 153 F HA 0.448 4.975 4.527 0.000 0.000 0.369 153 F C 1.547 177.336 175.800 -0.018 0.000 1.098 153 F CA -0.391 57.574 58.000 -0.059 0.000 1.154 153 F CB 0.114 39.079 39.000 -0.057 0.000 1.103 153 F HN -0.065 nan 8.300 nan 0.000 0.549 154 G N 0.819 109.721 108.800 0.170 0.000 2.375 154 G HA2 0.510 4.470 3.960 0.000 0.000 0.663 154 G HA3 0.510 4.470 3.960 0.000 0.000 0.663 154 G C -0.234 174.712 174.900 0.076 0.000 1.391 154 G CA -0.036 45.125 45.100 0.101 0.000 0.949 154 G HN 1.373 nan 8.290 nan 0.000 0.646 155 G N 1.039 109.872 108.800 0.055 0.000 2.575 155 G HA2 0.025 3.985 3.960 0.000 0.000 0.267 155 G HA3 0.025 3.985 3.960 0.000 0.000 0.267 155 G C -0.490 174.439 174.900 0.049 0.000 1.264 155 G CA 1.024 46.150 45.100 0.045 0.000 0.935 155 G HN 1.189 nan 8.290 nan 0.000 0.568 156 P HA -0.017 nan 4.420 nan 0.000 0.210 156 P C 1.763 179.103 177.300 0.066 0.000 1.185 156 P CA 1.999 65.128 63.100 0.047 0.000 0.924 156 P CB -0.183 31.540 31.700 0.039 0.000 0.786 157 E N -0.737 119.507 120.200 0.072 0.000 2.095 157 E HA -0.242 4.108 4.350 0.000 0.000 0.212 157 E C 2.278 178.960 176.600 0.137 0.000 1.044 157 E CA 1.651 58.110 56.400 0.098 0.000 0.857 157 E CB -1.188 28.564 29.700 0.087 0.000 0.764 157 E HN 0.276 nan 8.360 nan 0.000 0.462 158 G N 0.925 109.801 108.800 0.127 0.000 2.476 158 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 158 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 158 G C 1.702 176.679 174.900 0.127 0.000 1.164 158 G CA 1.333 46.515 45.100 0.137 0.000 0.768 158 G HN 0.396 nan 8.290 nan 0.000 0.560 159 A N 0.460 123.329 122.820 0.083 0.000 1.892 159 A HA -0.124 4.196 4.320 0.000 0.000 0.218 159 A C 2.244 179.863 177.584 0.059 0.000 1.188 159 A CA 2.124 54.194 52.037 0.055 0.000 0.631 159 A CB -0.416 18.608 19.000 0.041 0.000 0.822 159 A HN 0.327 nan 8.150 nan 0.000 0.447 160 E N -1.444 118.806 120.200 0.084 0.000 2.208 160 E HA -0.113 4.237 4.350 0.000 0.000 0.193 160 E C 1.693 178.355 176.600 0.103 0.000 0.988 160 E CA 0.675 57.122 56.400 0.079 0.000 0.828 160 E CB -0.312 29.441 29.700 0.088 0.000 0.763 160 E HN 0.661 nan 8.360 nan 0.000 0.478 161 F N 2.720 122.671 119.950 0.002 0.000 2.075 161 F HA -0.166 4.361 4.527 0.000 0.000 0.297 161 F C 1.868 177.644 175.800 -0.040 0.000 1.113 161 F CA 1.353 59.348 58.000 -0.008 0.000 1.218 161 F CB -0.320 38.669 39.000 -0.019 0.000 0.984 161 F HN -0.018 nan 8.300 nan 0.000 0.472 162 N N 0.495 119.122 118.700 -0.123 0.000 2.289 162 N HA -0.178 4.562 4.740 0.000 0.000 0.184 162 N C 1.828 177.228 175.510 -0.183 0.000 1.016 162 N CA 1.011 53.931 53.050 -0.218 0.000 0.872 162 N CB -0.295 38.135 38.487 -0.096 0.000 0.973 162 N HN 0.222 nan 8.380 nan 0.000 0.433 163 K N 1.745 122.081 120.400 -0.107 0.000 2.026 163 K HA -0.031 4.289 4.320 0.000 0.000 0.208 163 K C 2.057 178.593 176.600 -0.106 0.000 1.048 163 K CA 0.974 57.216 56.287 -0.076 0.000 0.929 163 K CB -0.153 32.330 32.500 -0.029 0.000 0.713 163 K HN 0.041 nan 8.250 nan 0.000 0.439 164 R N 0.188 120.606 120.500 -0.137 0.000 2.073 164 R HA -0.061 4.279 4.340 0.000 0.000 0.234 164 R C 2.244 178.421 176.300 -0.204 0.000 1.134 164 R CA 1.778 57.793 56.100 -0.141 0.000 0.952 164 R CB -0.385 29.847 30.300 -0.113 0.000 0.850 164 R HN 0.221 nan 8.270 nan 0.000 0.433 165 I N 0.870 121.223 120.570 -0.361 0.000 2.194 165 I HA -0.299 3.871 4.170 0.000 0.000 0.246 165 I C 2.509 178.520 176.117 -0.176 0.000 1.093 165 I CA 1.452 62.560 61.300 -0.319 0.000 1.355 165 I CB -0.373 37.373 38.000 -0.425 0.000 1.046 165 I HN 0.330 nan 8.210 nan 0.000 0.413 166 A N 0.337 123.066 122.820 -0.152 0.000 1.969 166 A HA -0.212 4.109 4.320 0.000 0.000 0.218 166 A C 2.461 180.003 177.584 -0.070 0.000 1.169 166 A CA 1.301 53.281 52.037 -0.095 0.000 0.635 166 A CB -0.553 18.400 19.000 -0.079 0.000 0.810 166 A HN 0.327 nan 8.150 nan 0.000 0.445 167 R N -0.289 120.168 120.500 -0.071 0.000 2.075 167 R HA -0.074 4.267 4.340 0.000 0.000 0.232 167 R C 2.279 178.555 176.300 -0.040 0.000 1.126 167 R CA 1.368 57.441 56.100 -0.046 0.000 0.963 167 R CB -0.383 29.895 30.300 -0.037 0.000 0.858 167 R HN 0.439 nan 8.270 nan 0.000 0.435 168 A N 0.759 123.548 122.820 -0.051 0.000 1.930 168 A HA -0.068 4.252 4.320 0.000 0.000 0.217 168 A C 2.331 179.896 177.584 -0.031 0.000 1.175 168 A CA 1.569 53.585 52.037 -0.036 0.000 0.627 168 A CB -0.581 18.394 19.000 -0.042 0.000 0.815 168 A HN 0.504 nan 8.150 nan 0.000 0.443 169 A N -0.289 122.504 122.820 -0.044 0.000 1.877 169 A HA 0.090 4.411 4.320 0.000 0.000 0.216 169 A C 2.457 180.027 177.584 -0.023 0.000 1.186 169 A CA 2.024 54.041 52.037 -0.034 0.000 0.620 169 A CB -1.510 17.464 19.000 -0.044 0.000 0.822 169 A HN 0.753 nan 8.150 nan 0.000 0.443 170 G N -0.521 108.263 108.800 -0.025 0.000 2.446 170 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 170 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 170 G C 1.422 176.315 174.900 -0.012 0.000 1.168 170 G CA 1.135 46.225 45.100 -0.018 0.000 0.771 170 G HN 0.662 nan 8.290 nan 0.000 0.551 171 E N -0.489 119.704 120.200 -0.012 0.000 2.118 171 E HA -0.105 4.245 4.350 0.000 0.000 0.195 171 E C 2.367 178.966 176.600 -0.002 0.000 0.992 171 E CA 0.775 57.171 56.400 -0.006 0.000 0.804 171 E CB -0.147 29.551 29.700 -0.004 0.000 0.741 171 E HN 0.351 nan 8.360 nan 0.000 0.458 172 L N 0.736 121.958 121.223 -0.002 0.000 2.023 172 L HA -0.055 4.285 4.340 0.000 0.000 0.205 172 L C 2.215 179.087 176.870 0.003 0.000 1.073 172 L CA 1.971 56.813 54.840 0.004 0.000 0.745 172 L CB -0.775 41.286 42.059 0.004 0.000 0.900 172 L HN 0.044 nan 8.230 nan 0.000 0.435 173 A N -1.174 121.645 122.820 -0.001 0.000 1.892 173 A HA -0.264 4.056 4.320 0.000 0.000 0.218 173 A C 2.388 179.972 177.584 0.000 0.000 1.188 173 A CA 2.369 54.405 52.037 -0.001 0.000 0.631 173 A CB -1.183 17.814 19.000 -0.005 0.000 0.822 173 A HN 0.553 nan 8.150 nan 0.000 0.447 174 S N -0.518 115.181 115.700 -0.001 0.000 2.365 174 S HA -0.164 4.306 4.470 0.000 0.000 0.225 174 S C 1.808 176.409 174.600 0.001 0.000 1.039 174 S CA 1.616 59.815 58.200 -0.001 0.000 1.033 174 S CB -0.436 62.763 63.200 -0.002 0.000 0.887 174 S HN 0.368 nan 8.310 nan 0.000 0.447 175 L N 1.527 122.752 121.223 0.003 0.000 2.046 175 L HA -0.060 4.280 4.340 0.000 0.000 0.208 175 L C 2.042 178.916 176.870 0.007 0.000 1.077 175 L CA 1.337 56.180 54.840 0.006 0.000 0.747 175 L CB -0.785 41.279 42.059 0.008 0.000 0.896 175 L HN 0.277 nan 8.230 nan 0.000 0.432 176 I N -0.446 120.128 120.570 0.008 0.000 2.090 176 I HA -0.221 3.950 4.170 0.000 0.000 0.236 176 I C 2.513 178.635 176.117 0.008 0.000 1.064 176 I CA 1.896 63.202 61.300 0.010 0.000 1.324 176 I CB -1.406 36.600 38.000 0.010 0.000 1.044 176 I HN 0.255 nan 8.210 nan 0.000 0.399 177 V N -1.169 118.748 119.914 0.006 0.000 3.241 177 V HA -0.114 4.006 4.120 0.000 0.000 0.269 177 V C 2.083 178.178 176.094 0.002 0.000 1.151 177 V CA 1.558 63.860 62.300 0.004 0.000 1.158 177 V CB -0.917 30.907 31.823 0.002 0.000 0.764 177 V HN 0.489 nan 8.190 nan 0.000 0.508 178 E N 0.670 120.871 120.200 0.003 0.000 2.170 178 E HA -0.048 4.302 4.350 0.000 0.000 0.191 178 E C 1.036 177.637 176.600 0.001 0.000 0.981 178 E CA 0.152 56.553 56.400 0.001 0.000 0.830 178 E CB 0.098 29.799 29.700 0.001 0.000 0.775 178 E HN 0.848 nan 8.360 nan 0.000 0.470 179 E N 0.680 120.882 120.200 0.004 0.000 2.409 179 E HA 0.077 4.427 4.350 0.000 0.000 0.257 179 E C -0.451 176.151 176.600 0.003 0.000 1.150 179 E CA -0.127 56.276 56.400 0.004 0.000 0.942 179 E CB 1.316 31.021 29.700 0.008 0.000 0.979 179 E HN -0.045 nan 8.360 nan 0.000 0.447 180 S N 0.000 115.701 115.700 0.001 0.000 2.498 180 S HA 0.000 4.470 4.470 0.000 0.000 0.327 180 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 180 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517