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 2c8t_1_L DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.590 174.600 -0.017 0.000 1.055 15 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 15 S CB 0.000 63.203 63.200 0.004 0.000 0.593 16 L N 1.388 122.593 121.223 -0.031 0.000 1.989 16 L HA -0.023 4.316 4.340 -0.003 0.000 0.211 16 L C 2.411 179.231 176.870 -0.083 0.000 1.071 16 L CA 3.531 58.338 54.840 -0.055 0.000 0.749 16 L CB -0.929 41.094 42.059 -0.060 0.000 0.890 16 L HN 0.877 nan 8.230 nan 0.000 0.431 17 T N -0.261 114.250 114.554 -0.072 0.000 2.665 17 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 17 T C 1.528 176.207 174.700 -0.036 0.000 1.035 17 T CA 1.772 63.816 62.100 -0.094 0.000 1.151 17 T CB -0.464 68.404 68.868 -0.000 0.000 0.862 17 T HN 0.467 nan 8.240 nan 0.000 0.438 18 D N 0.458 120.886 120.400 0.048 0.000 2.117 18 D HA -0.051 4.587 4.640 -0.003 0.000 0.198 18 D C 2.383 178.712 176.300 0.048 0.000 0.982 18 D CA 1.000 55.059 54.000 0.098 0.000 0.828 18 D CB -0.551 40.288 40.800 0.064 0.000 0.967 18 D HN 0.304 nan 8.370 nan 0.000 0.464 19 S N 0.004 115.699 115.700 -0.008 0.000 2.370 19 S HA -0.138 4.330 4.470 -0.003 0.000 0.226 19 S C 2.154 176.720 174.600 -0.057 0.000 1.033 19 S CA 1.007 59.192 58.200 -0.025 0.000 1.011 19 S CB -0.255 62.923 63.200 -0.037 0.000 0.852 19 S HN 0.030 nan 8.310 nan 0.000 0.457 20 V N 0.512 120.342 119.914 -0.141 0.000 2.261 20 V HA -0.149 3.969 4.120 -0.003 0.000 0.246 20 V C 2.034 178.004 176.094 -0.207 0.000 1.047 20 V CA 2.082 64.239 62.300 -0.238 0.000 1.015 20 V CB -0.942 30.637 31.823 -0.407 0.000 0.642 20 V HN 0.624 nan 8.190 nan 0.000 0.446 21 Y N 0.315 120.568 120.300 -0.079 0.000 2.274 21 Y HA -0.231 4.318 4.550 -0.002 0.000 0.290 21 Y C 2.596 178.497 175.900 0.001 0.000 1.145 21 Y CA 1.655 59.723 58.100 -0.054 0.000 1.203 21 Y CB -0.124 38.300 38.460 -0.059 0.000 0.984 21 Y HN 0.322 nan 8.280 nan 0.000 0.533 22 E N -0.023 120.258 120.200 0.136 0.000 2.031 22 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 22 E C 2.304 178.942 176.600 0.063 0.000 0.994 22 E CA 0.936 57.389 56.400 0.088 0.000 0.800 22 E CB -0.084 29.649 29.700 0.055 0.000 0.752 22 E HN 0.356 nan 8.360 nan 0.000 0.447 23 R N 0.153 120.672 120.500 0.031 0.000 2.091 23 R HA -0.159 4.180 4.340 -0.003 0.000 0.238 23 R C 2.320 178.643 176.300 0.037 0.000 1.136 23 R CA 0.820 56.931 56.100 0.018 0.000 0.959 23 R CB -0.360 29.932 30.300 -0.013 0.000 0.856 23 R HN 0.150 nan 8.270 nan 0.000 0.437 24 L N 0.724 121.980 121.223 0.055 0.000 2.201 24 L HA -0.100 4.238 4.340 -0.003 0.000 0.212 24 L C 2.061 179.010 176.870 0.132 0.000 1.105 24 L CA 1.135 56.033 54.840 0.097 0.000 0.775 24 L CB -0.453 41.691 42.059 0.141 0.000 0.913 24 L HN 0.102 nan 8.230 nan 0.000 0.440 25 L N -1.495 119.807 121.223 0.131 0.000 2.156 25 L HA -0.090 4.249 4.340 -0.003 0.000 0.208 25 L C 2.323 179.241 176.870 0.081 0.000 1.095 25 L CA 1.377 56.287 54.840 0.117 0.000 0.770 25 L CB -0.469 41.656 42.059 0.110 0.000 0.914 25 L HN 0.140 nan 8.230 nan 0.000 0.439 26 S N -0.459 115.279 115.700 0.064 0.000 2.515 26 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 26 S C 1.210 175.838 174.600 0.046 0.000 0.987 26 S CA 0.616 58.845 58.200 0.047 0.000 0.936 26 S CB -0.255 62.966 63.200 0.035 0.000 0.766 26 S HN 0.465 nan 8.310 nan 0.000 0.528 27 E N 1.065 121.299 120.200 0.057 0.000 2.437 27 E HA 0.140 4.488 4.350 -0.003 0.000 0.195 27 E C -0.220 176.422 176.600 0.069 0.000 1.029 27 E CA -0.161 56.272 56.400 0.055 0.000 0.948 27 E CB 0.121 29.853 29.700 0.052 0.000 1.082 27 E HN 0.280 nan 8.360 nan 0.000 0.456 28 R N 0.132 120.675 120.500 0.073 0.000 3.405 28 R HA -0.193 4.145 4.340 -0.003 0.000 0.258 28 R C -0.103 176.260 176.300 0.105 0.000 1.030 28 R CA 0.696 56.843 56.100 0.079 0.000 0.691 28 R CB -2.786 27.552 30.300 0.063 0.000 1.093 28 R HN 0.258 nan 8.270 nan 0.000 0.448 29 I N 0.772 121.423 120.570 0.135 0.000 2.465 29 I HA 0.529 4.698 4.170 -0.003 0.000 0.291 29 I C 0.431 176.692 176.117 0.241 0.000 1.014 29 I CA -0.807 60.605 61.300 0.185 0.000 1.093 29 I CB 1.915 40.029 38.000 0.190 0.000 1.267 29 I HN 0.003 nan 8.210 nan 0.000 0.431 30 I N 5.016 125.710 120.570 0.206 0.000 2.769 30 I HA 0.439 4.607 4.170 -0.003 0.000 0.298 30 I C -1.461 174.723 176.117 0.111 0.000 1.128 30 I CA -0.532 60.895 61.300 0.213 0.000 1.031 30 I CB 2.792 40.862 38.000 0.117 0.000 1.235 30 I HN 0.309 nan 8.210 nan 0.000 0.423 31 F N 5.492 125.484 119.950 0.070 0.000 2.507 31 F HA 0.460 4.986 4.527 -0.002 0.000 0.325 31 F C -0.483 175.321 175.800 0.007 0.000 1.116 31 F CA -0.660 57.374 58.000 0.058 0.000 0.930 31 F CB 1.862 40.852 39.000 -0.018 0.000 1.146 31 F HN 0.105 nan 8.300 nan 0.000 0.447 32 L N 3.500 124.821 121.223 0.164 0.000 2.297 32 L HA 0.616 4.955 4.340 -0.003 0.000 0.277 32 L C 0.366 177.338 176.870 0.171 0.000 1.040 32 L CA 0.229 55.147 54.840 0.129 0.000 0.867 32 L CB 0.663 42.777 42.059 0.090 0.000 1.244 32 L HN 0.706 nan 8.230 nan 0.000 0.433 33 G N 1.914 110.808 108.800 0.156 0.000 3.519 33 G HA2 0.391 4.350 3.960 -0.003 0.000 0.269 33 G HA3 0.391 4.350 3.960 -0.003 0.000 0.269 33 G C 0.048 175.002 174.900 0.090 0.000 1.028 33 G CA 0.610 45.809 45.100 0.165 0.000 0.809 33 G HN 0.715 nan 8.290 nan 0.000 0.521 34 S N -1.165 114.574 115.700 0.065 0.000 2.800 34 S HA 0.493 4.961 4.470 -0.003 0.000 0.293 34 S C -0.897 173.728 174.600 0.042 0.000 1.209 34 S CA -0.645 57.581 58.200 0.045 0.000 0.884 34 S CB 1.322 64.538 63.200 0.027 0.000 1.244 34 S HN 0.006 nan 8.310 nan 0.000 0.540 35 E N 0.721 120.940 120.200 0.031 0.000 2.820 35 E HA 0.130 4.478 4.350 -0.003 0.000 0.251 35 E C -0.500 176.120 176.600 0.033 0.000 0.944 35 E CA 0.147 56.564 56.400 0.029 0.000 0.955 35 E CB 0.125 29.838 29.700 0.021 0.000 0.904 35 E HN 0.496 nan 8.360 nan 0.000 0.513 36 V N 7.022 126.960 119.914 0.040 0.000 2.302 36 V HA 0.029 4.148 4.120 -0.003 0.000 0.244 36 V C 0.468 176.581 176.094 0.032 0.000 1.160 36 V CA -0.244 62.081 62.300 0.041 0.000 1.127 36 V CB -1.211 30.642 31.823 0.051 0.000 1.253 36 V HN 0.633 nan 8.190 nan 0.000 0.496 37 N N 2.210 120.926 118.700 0.026 0.000 2.563 37 N HA 0.258 4.996 4.740 -0.003 0.000 0.288 37 N C 0.431 175.953 175.510 0.021 0.000 1.246 37 N CA -0.776 52.287 53.050 0.021 0.000 0.946 37 N CB 1.140 39.636 38.487 0.015 0.000 1.213 37 N HN 0.127 nan 8.380 nan 0.000 0.578 38 D N -0.061 120.350 120.400 0.017 0.000 2.104 38 D HA -0.188 4.451 4.640 -0.003 0.000 0.194 38 D C 1.377 177.687 176.300 0.017 0.000 0.994 38 D CA 1.584 55.595 54.000 0.018 0.000 0.830 38 D CB -0.147 40.662 40.800 0.015 0.000 0.959 38 D HN 0.772 nan 8.370 nan 0.000 0.452 39 E N 0.813 121.021 120.200 0.013 0.000 2.023 39 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 39 E C 2.153 178.760 176.600 0.012 0.000 1.003 39 E CA 0.954 57.360 56.400 0.011 0.000 0.809 39 E CB -0.511 29.194 29.700 0.008 0.000 0.755 39 E HN 0.265 nan 8.360 nan 0.000 0.449 40 I N 0.327 120.905 120.570 0.012 0.000 2.226 40 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 40 I C 2.334 178.464 176.117 0.021 0.000 1.100 40 I CA 1.087 62.394 61.300 0.012 0.000 1.374 40 I CB -0.344 37.664 38.000 0.013 0.000 1.057 40 I HN 0.279 nan 8.210 nan 0.000 0.413 41 A N 0.817 123.653 122.820 0.027 0.000 1.865 41 A HA -0.269 4.050 4.320 -0.003 0.000 0.217 41 A C 2.065 179.668 177.584 0.031 0.000 1.191 41 A CA 2.216 54.274 52.037 0.035 0.000 0.623 41 A CB -0.818 18.205 19.000 0.037 0.000 0.826 41 A HN 0.411 nan 8.150 nan 0.000 0.444 42 N N -0.461 118.254 118.700 0.025 0.000 2.061 42 N HA -0.186 4.553 4.740 -0.003 0.000 0.193 42 N C 1.866 177.389 175.510 0.021 0.000 1.030 42 N CA 1.510 54.574 53.050 0.022 0.000 0.856 42 N CB -0.494 38.004 38.487 0.018 0.000 1.023 42 N HN 0.488 nan 8.380 nan 0.000 0.424 43 R N 0.715 121.225 120.500 0.017 0.000 2.081 43 R HA -0.021 4.318 4.340 -0.003 0.000 0.235 43 R C 2.231 178.543 176.300 0.020 0.000 1.131 43 R CA 0.696 56.804 56.100 0.015 0.000 0.960 43 R CB -0.495 29.808 30.300 0.005 0.000 0.856 43 R HN 0.261 nan 8.270 nan 0.000 0.436 44 L N 0.013 121.252 121.223 0.025 0.000 2.017 44 L HA -0.282 4.056 4.340 -0.003 0.000 0.208 44 L C 2.667 179.558 176.870 0.035 0.000 1.073 44 L CA 1.545 56.406 54.840 0.035 0.000 0.745 44 L CB -0.456 41.629 42.059 0.044 0.000 0.894 44 L HN 0.392 nan 8.230 nan 0.000 0.432 45 C N -0.548 118.772 119.300 0.033 0.000 2.413 45 C HA -0.212 4.247 4.460 -0.003 0.000 0.276 45 C C 3.063 178.067 174.990 0.024 0.000 1.236 45 C CA 0.738 59.774 59.018 0.029 0.000 1.735 45 C CB -1.131 26.627 27.740 0.029 0.000 2.031 45 C HN 0.668 nan 8.230 nan 0.000 0.474 46 A N -0.167 122.667 122.820 0.023 0.000 1.892 46 A HA -0.306 4.013 4.320 -0.003 0.000 0.218 46 A C 2.050 179.649 177.584 0.025 0.000 1.188 46 A CA 2.107 54.157 52.037 0.022 0.000 0.631 46 A CB -0.775 18.237 19.000 0.020 0.000 0.822 46 A HN 0.754 nan 8.150 nan 0.000 0.447 47 Q N -0.661 119.157 119.800 0.030 0.000 2.061 47 Q HA -0.139 4.200 4.340 -0.003 0.000 0.204 47 Q C 2.094 178.116 176.000 0.036 0.000 0.984 47 Q CA 1.737 57.562 55.803 0.038 0.000 0.846 47 Q CB -0.338 28.428 28.738 0.047 0.000 0.902 47 Q HN 0.770 nan 8.270 nan 0.000 0.421 48 I N 0.448 121.037 120.570 0.032 0.000 2.208 48 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 48 I C 2.166 178.294 176.117 0.018 0.000 1.097 48 I CA 1.061 62.376 61.300 0.025 0.000 1.363 48 I CB -0.320 37.691 38.000 0.018 0.000 1.051 48 I HN 0.235 nan 8.210 nan 0.000 0.413 49 L N -0.044 121.189 121.223 0.016 0.000 2.012 49 L HA -0.246 4.093 4.340 -0.003 0.000 0.210 49 L C 2.620 179.500 176.870 0.015 0.000 1.073 49 L CA 1.084 55.931 54.840 0.012 0.000 0.748 49 L CB -0.587 41.479 42.059 0.012 0.000 0.891 49 L HN 0.285 nan 8.230 nan 0.000 0.431 50 L N -0.128 121.107 121.223 0.020 0.000 1.989 50 L HA -0.243 4.096 4.340 -0.003 0.000 0.211 50 L C 2.337 179.221 176.870 0.023 0.000 1.071 50 L CA 1.829 56.682 54.840 0.022 0.000 0.749 50 L CB -0.554 41.520 42.059 0.027 0.000 0.890 50 L HN 0.102 nan 8.230 nan 0.000 0.431 51 L N -0.698 120.542 121.223 0.027 0.000 2.017 51 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 51 L C 2.704 179.587 176.870 0.022 0.000 1.073 51 L CA 1.344 56.202 54.840 0.029 0.000 0.745 51 L CB -0.993 41.088 42.059 0.037 0.000 0.894 51 L HN 0.441 nan 8.230 nan 0.000 0.432 52 A N 0.084 122.914 122.820 0.017 0.000 1.883 52 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 52 A C 2.498 180.088 177.584 0.010 0.000 1.186 52 A CA 1.981 54.024 52.037 0.010 0.000 0.624 52 A CB -0.757 18.246 19.000 0.005 0.000 0.822 52 A HN 0.443 nan 8.150 nan 0.000 0.444 53 A N -0.640 122.187 122.820 0.011 0.000 1.972 53 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 53 A C 1.929 179.519 177.584 0.012 0.000 1.169 53 A CA 1.673 53.716 52.037 0.010 0.000 0.635 53 A CB -0.458 18.549 19.000 0.011 0.000 0.810 53 A HN 0.655 nan 8.150 nan 0.000 0.446 54 E N -1.190 119.019 120.200 0.015 0.000 2.152 54 E HA -0.078 4.270 4.350 -0.003 0.000 0.192 54 E C -0.332 176.276 176.600 0.014 0.000 0.983 54 E CA 0.922 57.331 56.400 0.015 0.000 0.818 54 E CB 0.227 29.939 29.700 0.020 0.000 0.758 54 E HN 0.491 nan 8.360 nan 0.000 0.467 55 D N -2.025 118.383 120.400 0.014 0.000 2.484 55 D HA 0.147 4.785 4.640 -0.003 0.000 0.206 55 D C -0.659 175.648 176.300 0.011 0.000 1.322 55 D CA -0.080 53.927 54.000 0.013 0.000 0.913 55 D CB 1.271 42.080 40.800 0.015 0.000 1.559 55 D HN -0.020 nan 8.370 nan 0.000 0.565 56 A N 2.305 125.130 122.820 0.008 0.000 2.208 56 A HA 0.038 4.357 4.320 -0.003 0.000 0.209 56 A C 1.746 179.333 177.584 0.005 0.000 1.161 56 A CA 1.399 53.440 52.037 0.006 0.000 0.782 56 A CB 0.049 19.051 19.000 0.003 0.000 0.816 56 A HN 0.469 nan 8.150 nan 0.000 0.477 57 S N -0.905 114.799 115.700 0.007 0.000 2.502 57 S HA 0.183 4.652 4.470 -0.003 0.000 0.228 57 S C 0.824 175.430 174.600 0.011 0.000 1.061 57 S CA -0.019 58.186 58.200 0.007 0.000 0.935 57 S CB -0.161 63.042 63.200 0.006 0.000 0.809 57 S HN 0.359 nan 8.310 nan 0.000 0.510 58 K N 2.072 122.481 120.400 0.014 0.000 2.355 58 K HA 0.211 4.530 4.320 -0.003 0.000 0.270 58 K C -0.705 175.910 176.600 0.025 0.000 1.003 58 K CA -0.267 56.032 56.287 0.020 0.000 0.957 58 K CB 0.279 32.792 32.500 0.022 0.000 0.939 58 K HN 0.293 nan 8.250 nan 0.000 0.482 59 D N 1.425 121.844 120.400 0.032 0.000 2.368 59 D HA 0.122 4.760 4.640 -0.003 0.000 0.240 59 D C -0.012 176.316 176.300 0.048 0.000 1.169 59 D CA 0.255 54.279 54.000 0.040 0.000 0.906 59 D CB 0.541 41.375 40.800 0.056 0.000 1.187 59 D HN 0.257 nan 8.370 nan 0.000 0.435 60 I N 0.616 121.215 120.570 0.048 0.000 2.404 60 I HA 0.148 4.316 4.170 -0.003 0.000 0.293 60 I C -0.090 176.074 176.117 0.077 0.000 0.992 60 I CA -0.525 60.810 61.300 0.058 0.000 1.149 60 I CB 1.632 39.658 38.000 0.042 0.000 1.315 60 I HN 0.011 nan 8.210 nan 0.000 0.446 61 S N 6.479 122.239 115.700 0.099 0.000 2.429 61 S HA 0.488 4.957 4.470 -0.003 0.000 0.302 61 S C -0.626 174.006 174.600 0.055 0.000 1.115 61 S CA -0.436 57.832 58.200 0.114 0.000 1.095 61 S CB 1.157 64.439 63.200 0.136 0.000 0.987 61 S HN 0.356 nan 8.310 nan 0.000 0.474 62 L N 4.997 126.217 121.223 -0.003 0.000 2.294 62 L HA 0.534 4.873 4.340 -0.003 0.000 0.283 62 L C -1.751 175.019 176.870 -0.166 0.000 1.015 62 L CA -0.485 54.327 54.840 -0.046 0.000 0.831 62 L CB 0.164 42.216 42.059 -0.011 0.000 1.217 62 L HN 0.549 nan 8.230 nan 0.000 0.420 63 Y N 5.665 125.768 120.300 -0.327 0.000 2.326 63 Y HA 0.544 5.092 4.550 -0.002 0.000 0.337 63 Y C 0.055 175.820 175.900 -0.224 0.000 1.023 63 Y CA -0.156 57.712 58.100 -0.386 0.000 1.143 63 Y CB 1.206 39.084 38.460 -0.970 0.000 1.183 63 Y HN 0.448 nan 8.280 nan 0.000 0.485 64 I N 3.975 124.588 120.570 0.072 0.000 2.362 64 I HA 0.283 4.451 4.170 -0.003 0.000 0.289 64 I C -0.434 175.766 176.117 0.140 0.000 0.994 64 I CA -0.576 60.782 61.300 0.096 0.000 1.158 64 I CB 1.279 39.318 38.000 0.064 0.000 1.315 64 I HN 0.552 nan 8.210 nan 0.000 0.451 65 N N 4.393 123.187 118.700 0.157 0.000 2.710 65 N HA 0.251 4.990 4.740 -0.003 0.000 0.244 65 N C -1.605 173.974 175.510 0.116 0.000 1.321 65 N CA -0.109 53.027 53.050 0.144 0.000 0.758 65 N CB 1.295 39.891 38.487 0.182 0.000 1.284 65 N HN 0.571 nan 8.380 nan 0.000 0.530 66 S N 1.901 117.653 115.700 0.087 0.000 2.540 66 S HA 0.609 5.077 4.470 -0.003 0.000 0.275 66 S C -2.394 172.236 174.600 0.051 0.000 1.123 66 S CA -1.183 57.059 58.200 0.071 0.000 0.907 66 S CB 1.740 64.986 63.200 0.077 0.000 1.081 66 S HN 0.248 nan 8.310 nan 0.000 0.476 67 P HA 0.262 nan 4.420 nan 0.000 0.245 67 P C 0.980 178.302 177.300 0.036 0.000 1.212 67 P CA 1.008 64.120 63.100 0.020 0.000 0.774 67 P CB -0.471 31.232 31.700 0.004 0.000 0.999 68 G N -0.667 108.165 108.800 0.055 0.000 2.527 68 G HA2 0.195 4.154 3.960 -0.003 0.000 0.227 68 G HA3 0.195 4.154 3.960 -0.003 0.000 0.227 68 G C -0.058 174.879 174.900 0.061 0.000 1.291 68 G CA -0.230 44.912 45.100 0.070 0.000 0.904 68 G HN 0.676 nan 8.290 nan 0.000 0.577 69 G N -1.973 106.866 108.800 0.066 0.000 2.373 69 G HA2 0.563 4.522 3.960 -0.003 0.000 0.250 69 G HA3 0.563 4.522 3.960 -0.003 0.000 0.250 69 G C 0.292 175.219 174.900 0.047 0.000 1.304 69 G CA 1.001 46.133 45.100 0.054 0.000 0.948 69 G HN 2.406 nan 8.290 nan 0.000 0.474 70 S N -0.313 115.409 115.700 0.036 0.000 2.563 70 S HA 0.153 4.621 4.470 -0.003 0.000 0.294 70 S C 1.812 176.421 174.600 0.015 0.000 1.279 70 S CA 0.398 58.618 58.200 0.034 0.000 1.069 70 S CB -0.089 63.127 63.200 0.026 0.000 0.828 70 S HN 0.605 nan 8.310 nan 0.000 0.497 71 I N 4.226 124.808 120.570 0.019 0.000 2.113 71 I HA -0.210 3.958 4.170 -0.003 0.000 0.238 71 I C 2.695 178.768 176.117 -0.073 0.000 1.070 71 I CA 1.775 63.033 61.300 -0.069 0.000 1.332 71 I CB -0.664 37.282 38.000 -0.090 0.000 1.044 71 I HN 0.912 nan 8.210 nan 0.000 0.402 72 S N 1.276 116.968 115.700 -0.014 0.000 2.382 72 S HA -0.164 4.304 4.470 -0.003 0.000 0.228 72 S C 2.207 176.812 174.600 0.008 0.000 1.027 72 S CA 0.900 59.096 58.200 -0.006 0.000 0.991 72 S CB -0.735 62.477 63.200 0.021 0.000 0.823 72 S HN 0.444 nan 8.310 nan 0.000 0.469 73 A N 2.294 125.123 122.820 0.015 0.000 1.865 73 A HA 0.125 4.444 4.320 -0.003 0.000 0.217 73 A C 2.457 180.063 177.584 0.037 0.000 1.191 73 A CA 1.760 53.813 52.037 0.027 0.000 0.623 73 A CB -1.807 17.209 19.000 0.027 0.000 0.826 73 A HN 0.652 nan 8.150 nan 0.000 0.444 74 G N -1.475 107.337 108.800 0.019 0.000 2.422 74 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.218 74 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.218 74 G C 1.470 176.414 174.900 0.074 0.000 1.140 74 G CA 1.431 46.555 45.100 0.040 0.000 0.775 74 G HN 0.404 nan 8.290 nan 0.000 0.545 75 M N 1.206 120.814 119.600 0.013 0.000 2.200 75 M HA 0.314 4.793 4.480 -0.003 0.000 0.265 75 M C 2.697 179.103 176.300 0.177 0.000 1.066 75 M CA 1.127 56.476 55.300 0.082 0.000 1.127 75 M CB -0.375 32.216 32.600 -0.015 0.000 1.379 75 M HN 0.221 nan 8.290 nan 0.000 0.420 76 A N 0.297 123.180 122.820 0.104 0.000 1.883 76 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 76 A C 2.160 179.807 177.584 0.105 0.000 1.186 76 A CA 2.093 54.184 52.037 0.090 0.000 0.624 76 A CB -1.164 17.871 19.000 0.058 0.000 0.822 76 A HN 0.561 nan 8.150 nan 0.000 0.444 77 I N -2.004 118.640 120.570 0.124 0.000 2.163 77 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 77 I C 2.512 178.726 176.117 0.160 0.000 1.085 77 I CA 1.970 63.344 61.300 0.124 0.000 1.347 77 I CB -0.572 37.507 38.000 0.130 0.000 1.044 77 I HN 0.554 nan 8.210 nan 0.000 0.408 78 Y N 2.255 122.639 120.300 0.140 0.000 2.097 78 Y HA -0.326 4.223 4.550 -0.003 0.000 0.282 78 Y C 2.195 178.170 175.900 0.125 0.000 1.152 78 Y CA 1.845 60.055 58.100 0.183 0.000 1.136 78 Y CB -0.555 38.131 38.460 0.376 0.000 0.975 78 Y HN 0.169 nan 8.280 nan 0.000 0.498 79 D N -0.539 119.856 120.400 -0.008 0.000 2.133 79 D HA -0.189 4.449 4.640 -0.003 0.000 0.195 79 D C 2.131 178.350 176.300 -0.136 0.000 0.997 79 D CA 2.208 56.136 54.000 -0.120 0.000 0.840 79 D CB -0.513 40.306 40.800 0.033 0.000 0.947 79 D HN 0.450 nan 8.370 nan 0.000 0.452 80 T N 0.473 114.992 114.554 -0.058 0.000 2.777 80 T HA -0.104 4.245 4.350 -0.003 0.000 0.266 80 T C 2.160 176.816 174.700 -0.073 0.000 1.040 80 T CA 0.927 63.002 62.100 -0.043 0.000 1.141 80 T CB -0.151 68.716 68.868 -0.001 0.000 0.868 80 T HN 0.153 nan 8.240 nan 0.000 0.444 81 M N 0.702 120.246 119.600 -0.094 0.000 2.073 81 M HA -0.126 4.352 4.480 -0.003 0.000 0.258 81 M C 2.477 178.679 176.300 -0.163 0.000 1.070 81 M CA 1.456 56.691 55.300 -0.109 0.000 1.103 81 M CB -0.782 31.760 32.600 -0.095 0.000 1.321 81 M HN 0.080 nan 8.290 nan 0.000 0.405 82 V N 0.383 120.121 119.914 -0.292 0.000 2.295 82 V HA -0.265 3.854 4.120 -0.003 0.000 0.246 82 V C 2.325 178.337 176.094 -0.137 0.000 1.049 82 V CA 1.697 63.842 62.300 -0.257 0.000 1.024 82 V CB -0.763 30.828 31.823 -0.386 0.000 0.648 82 V HN 0.399 nan 8.190 nan 0.000 0.447 83 L N 1.052 122.205 121.223 -0.117 0.000 1.971 83 L HA -0.045 4.294 4.340 -0.003 0.000 0.215 83 L C 1.601 178.443 176.870 -0.047 0.000 1.072 83 L CA 1.905 56.706 54.840 -0.064 0.000 0.758 83 L CB -0.828 41.203 42.059 -0.047 0.000 0.889 83 L HN 0.270 nan 8.230 nan 0.000 0.433 84 A N -0.318 122.474 122.820 -0.046 0.000 2.545 84 A HA 0.163 4.482 4.320 -0.003 0.000 0.253 84 A C -1.406 176.161 177.584 -0.029 0.000 1.074 84 A CA -0.450 51.570 52.037 -0.029 0.000 0.760 84 A CB -0.565 18.421 19.000 -0.023 0.000 1.005 84 A HN 0.383 nan 8.150 nan 0.000 0.506 85 P HA -0.072 nan 4.420 nan 0.000 0.218 85 P C 0.532 177.824 177.300 -0.014 0.000 1.148 85 P CA 1.126 64.217 63.100 -0.015 0.000 0.822 85 P CB -0.385 31.310 31.700 -0.009 0.000 0.784 86 C N -1.041 118.253 119.300 -0.010 0.000 2.520 86 C HA 0.405 4.864 4.460 -0.003 0.000 0.376 86 C C 0.457 175.441 174.990 -0.010 0.000 1.268 86 C CA -1.538 57.477 59.018 -0.005 0.000 2.414 86 C CB -0.313 27.429 27.740 0.004 0.000 2.521 86 C HN 0.083 nan 8.230 nan 0.000 0.618 87 D N 0.577 120.974 120.400 -0.006 0.000 2.449 87 D HA 0.344 4.982 4.640 -0.003 0.000 0.236 87 D C -0.257 176.040 176.300 -0.005 0.000 1.149 87 D CA 0.585 54.579 54.000 -0.010 0.000 0.878 87 D CB 0.378 41.178 40.800 -0.001 0.000 1.198 87 D HN 0.557 nan 8.370 nan 0.000 0.446 88 I N 1.506 122.063 120.570 -0.022 0.000 2.439 88 I HA 0.363 4.531 4.170 -0.003 0.000 0.283 88 I C -0.122 175.979 176.117 -0.028 0.000 1.023 88 I CA -0.692 60.599 61.300 -0.016 0.000 1.100 88 I CB 1.615 39.597 38.000 -0.029 0.000 1.238 88 I HN 0.287 nan 8.210 nan 0.000 0.445 89 A N 4.547 127.376 122.820 0.014 0.000 2.327 89 A HA 0.774 5.093 4.320 -0.003 0.000 0.283 89 A C -0.101 177.446 177.584 -0.061 0.000 1.127 89 A CA -0.148 51.889 52.037 -0.000 0.000 0.810 89 A CB 0.639 19.724 19.000 0.143 0.000 1.066 89 A HN 0.596 nan 8.150 nan 0.000 0.492 90 T N 1.693 116.119 114.554 -0.213 0.000 2.841 90 T HA 0.597 4.945 4.350 -0.003 0.000 0.283 90 T C -1.584 172.908 174.700 -0.346 0.000 1.000 90 T CA 0.131 62.114 62.100 -0.195 0.000 0.977 90 T CB 0.542 69.311 68.868 -0.164 0.000 0.979 90 T HN 0.403 nan 8.240 nan 0.000 0.446 91 Y N 0.956 121.134 120.300 -0.205 0.000 2.331 91 Y HA 0.564 5.113 4.550 -0.002 0.000 0.326 91 Y C 0.150 176.011 175.900 -0.066 0.000 1.020 91 Y CA -1.192 56.803 58.100 -0.176 0.000 1.136 91 Y CB 1.377 39.490 38.460 -0.579 0.000 1.157 91 Y HN 0.777 nan 8.280 nan 0.000 0.444 92 A N 5.443 128.345 122.820 0.136 0.000 2.350 92 A HA 0.498 4.817 4.320 -0.003 0.000 0.293 92 A C -0.192 177.503 177.584 0.185 0.000 1.231 92 A CA -0.301 51.810 52.037 0.124 0.000 0.883 92 A CB -0.079 18.970 19.000 0.081 0.000 1.133 92 A HN 0.820 nan 8.150 nan 0.000 0.533 93 M N 4.821 124.542 119.600 0.201 0.000 2.018 93 M HA 0.506 4.984 4.480 -0.003 0.000 0.311 93 M C 0.714 177.123 176.300 0.182 0.000 0.928 93 M CA 0.957 56.393 55.300 0.227 0.000 0.911 93 M CB 0.414 33.196 32.600 0.303 0.000 1.447 93 M HN 1.382 nan 8.290 nan 0.000 0.407 94 G N 4.613 113.509 108.800 0.160 0.000 4.269 94 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.290 94 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.290 94 G C -0.370 174.595 174.900 0.108 0.000 1.570 94 G CA 0.314 45.491 45.100 0.128 0.000 1.072 94 G HN 0.723 nan 8.290 nan 0.000 0.681 95 M N 1.035 120.691 119.600 0.093 0.000 2.326 95 M HA 0.720 5.199 4.480 -0.003 0.000 0.292 95 M C -1.122 175.214 176.300 0.060 0.000 1.081 95 M CA -0.217 55.123 55.300 0.068 0.000 0.919 95 M CB 2.055 34.680 32.600 0.041 0.000 1.634 95 M HN 1.638 nan 8.290 nan 0.000 0.451 96 A N 3.967 126.809 122.820 0.038 0.000 2.323 96 A HA 0.890 5.209 4.320 -0.003 0.000 0.305 96 A C -0.973 176.611 177.584 0.001 0.000 1.275 96 A CA -0.370 51.677 52.037 0.017 0.000 0.804 96 A CB 0.621 19.612 19.000 -0.014 0.000 1.152 96 A HN 1.003 nan 8.150 nan 0.000 0.487 97 A N 1.881 124.721 122.820 0.032 0.000 2.386 97 A HA 0.894 5.212 4.320 -0.003 0.000 0.308 97 A C 0.857 178.495 177.584 0.090 0.000 1.128 97 A CA 0.278 52.344 52.037 0.049 0.000 0.789 97 A CB 0.631 19.647 19.000 0.027 0.000 1.325 97 A HN 1.804 nan 8.150 nan 0.000 0.437 98 S N -0.647 115.140 115.700 0.146 0.000 4.046 98 S HA -0.265 4.203 4.470 -0.003 0.000 0.572 98 S C 1.626 176.320 174.600 0.155 0.000 2.022 98 S CA 1.688 59.996 58.200 0.181 0.000 4.201 98 S CB -0.869 62.447 63.200 0.195 0.000 0.438 98 S HN 0.846 nan 8.310 nan 0.000 0.618 99 M N 1.479 121.148 119.600 0.115 0.000 2.346 99 M HA -0.076 4.403 4.480 -0.003 0.000 0.263 99 M C 2.246 178.654 176.300 0.180 0.000 1.064 99 M CA 1.884 57.254 55.300 0.116 0.000 1.083 99 M CB -2.165 30.457 32.600 0.035 0.000 1.399 99 M HN 0.723 nan 8.290 nan 0.000 0.435 100 G N -0.324 108.554 108.800 0.130 0.000 2.408 100 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.217 100 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.217 100 G C 1.507 176.463 174.900 0.094 0.000 1.150 100 G CA 0.608 45.771 45.100 0.105 0.000 0.776 100 G HN 0.490 nan 8.290 nan 0.000 0.542 101 E N 0.299 120.550 120.200 0.085 0.000 2.072 101 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 101 E C 2.101 178.781 176.600 0.134 0.000 0.985 101 E CA 0.642 57.047 56.400 0.009 0.000 0.801 101 E CB -0.415 29.240 29.700 -0.076 0.000 0.750 101 E HN 0.342 nan 8.360 nan 0.000 0.452 102 F N 1.477 121.481 119.950 0.090 0.000 2.069 102 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 102 F C 2.316 178.174 175.800 0.097 0.000 1.113 102 F CA 1.627 59.725 58.000 0.163 0.000 1.214 102 F CB -0.273 38.804 39.000 0.129 0.000 0.978 102 F HN -0.009 nan 8.300 nan 0.000 0.474 103 L N -0.494 120.895 121.223 0.277 0.000 2.093 103 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 103 L C 2.400 179.248 176.870 -0.036 0.000 1.085 103 L CA 0.902 55.821 54.840 0.132 0.000 0.755 103 L CB -0.809 41.362 42.059 0.186 0.000 0.904 103 L HN 0.300 nan 8.230 nan 0.000 0.435 104 L N 0.499 121.713 121.223 -0.015 0.000 2.012 104 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 104 L C 2.590 179.379 176.870 -0.135 0.000 1.073 104 L CA 2.135 56.937 54.840 -0.063 0.000 0.748 104 L CB -0.617 41.416 42.059 -0.042 0.000 0.891 104 L HN 0.134 nan 8.230 nan 0.000 0.431 105 A N -0.686 122.060 122.820 -0.124 0.000 2.067 105 A HA 0.073 4.391 4.320 -0.003 0.000 0.219 105 A C 2.265 179.466 177.584 -0.639 0.000 1.158 105 A CA 1.276 53.212 52.037 -0.167 0.000 0.661 105 A CB -0.979 18.093 19.000 0.120 0.000 0.801 105 A HN 0.596 nan 8.150 nan 0.000 0.452 106 A N -0.227 122.072 122.820 -0.869 0.000 2.238 106 A HA 0.449 4.768 4.320 -0.003 0.000 0.208 106 A C 1.407 178.663 177.584 -0.546 0.000 1.177 106 A CA 0.579 51.876 52.037 -1.234 0.000 0.804 106 A CB -0.928 17.566 19.000 -0.844 0.000 0.823 106 A HN 0.673 nan 8.150 nan 0.000 0.482 107 G N -0.356 108.225 108.800 -0.365 0.000 2.614 107 G HA2 0.350 4.308 3.960 -0.003 0.000 0.239 107 G HA3 0.350 4.308 3.960 -0.003 0.000 0.239 107 G C 0.137 174.904 174.900 -0.221 0.000 1.240 107 G CA 0.104 45.065 45.100 -0.232 0.000 0.842 107 G HN 0.204 nan 8.290 nan 0.000 0.584 108 T N 2.430 116.893 114.554 -0.152 0.000 2.866 108 T HA 0.047 4.395 4.350 -0.003 0.000 0.293 108 T C 0.728 175.344 174.700 -0.139 0.000 1.005 108 T CA 0.323 62.352 62.100 -0.119 0.000 1.162 108 T CB 0.249 69.072 68.868 -0.075 0.000 0.968 108 T HN 0.345 nan 8.240 nan 0.000 0.530 109 K N 2.546 122.873 120.400 -0.121 0.000 2.484 109 K HA 0.224 4.542 4.320 -0.003 0.000 0.280 109 K C 1.484 178.012 176.600 -0.119 0.000 1.013 109 K CA 0.742 56.952 56.287 -0.129 0.000 1.029 109 K CB 0.413 32.858 32.500 -0.091 0.000 0.902 109 K HN 0.990 nan 8.250 nan 0.000 0.481 110 G N 3.160 111.862 108.800 -0.164 0.000 2.279 110 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.223 110 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.223 110 G C 0.463 175.278 174.900 -0.142 0.000 1.015 110 G CA -0.109 44.924 45.100 -0.111 0.000 0.621 110 G HN 0.555 nan 8.290 nan 0.000 0.506 111 K N 0.474 120.733 120.400 -0.234 0.000 2.726 111 K HA 0.363 4.681 4.320 -0.003 0.000 0.209 111 K C 0.276 176.531 176.600 -0.576 0.000 1.082 111 K CA -0.353 55.742 56.287 -0.320 0.000 1.081 111 K CB 0.633 33.102 32.500 -0.052 0.000 0.830 111 K HN 0.218 nan 8.250 nan 0.000 0.470 112 R N 0.649 120.738 120.500 -0.684 0.000 2.255 112 R HA 0.334 4.672 4.340 -0.003 0.000 0.326 112 R C -1.092 174.796 176.300 -0.685 0.000 0.986 112 R CA -0.393 55.369 56.100 -0.564 0.000 0.847 112 R CB 0.635 30.729 30.300 -0.343 0.000 1.111 112 R HN 0.035 nan 8.270 nan 0.000 0.452 113 Y N 0.521 120.631 120.300 -0.317 0.000 2.524 113 Y HA 0.714 5.263 4.550 -0.002 0.000 0.344 113 Y C 0.051 175.906 175.900 -0.075 0.000 1.012 113 Y CA -1.182 56.800 58.100 -0.196 0.000 1.068 113 Y CB 2.214 40.466 38.460 -0.348 0.000 1.249 113 Y HN 0.561 nan 8.280 nan 0.000 0.468 114 A N 3.041 125.970 122.820 0.181 0.000 2.371 114 A HA 0.750 5.069 4.320 -0.003 0.000 0.311 114 A C -1.156 176.541 177.584 0.188 0.000 1.068 114 A CA -0.764 51.368 52.037 0.159 0.000 0.744 114 A CB 0.770 19.835 19.000 0.109 0.000 1.239 114 A HN 0.773 nan 8.150 nan 0.000 0.435 115 L N 2.574 123.912 121.223 0.191 0.000 2.436 115 L HA 0.254 4.592 4.340 -0.003 0.000 0.265 115 L C -1.405 175.531 176.870 0.110 0.000 1.168 115 L CA -1.768 53.173 54.840 0.169 0.000 0.815 115 L CB 0.859 43.034 42.059 0.193 0.000 1.109 115 L HN 0.504 nan 8.230 nan 0.000 0.462 116 P HA -0.156 nan 4.420 nan 0.000 0.216 116 P C 0.623 177.820 177.300 -0.172 0.000 1.150 116 P CA 1.629 64.664 63.100 -0.108 0.000 0.843 116 P CB 0.119 31.674 31.700 -0.242 0.000 0.787 117 H N -2.084 117.051 119.070 0.108 0.000 2.549 117 H HA 0.457 5.012 4.556 -0.003 0.000 0.279 117 H C 0.693 176.093 175.328 0.120 0.000 1.018 117 H CA -0.374 55.740 56.048 0.109 0.000 1.175 117 H CB -0.176 29.639 29.762 0.089 0.000 1.485 117 H HN 0.063 nan 8.280 nan 0.000 0.543 118 A N 2.238 125.179 122.820 0.202 0.000 2.483 118 A HA 0.284 4.603 4.320 -0.003 0.000 0.238 118 A C 0.623 178.316 177.584 0.181 0.000 1.070 118 A CA -0.197 51.943 52.037 0.172 0.000 0.770 118 A CB 0.154 19.245 19.000 0.151 0.000 1.008 118 A HN 0.592 nan 8.150 nan 0.000 0.497 119 R N 0.856 121.458 120.500 0.171 0.000 2.725 119 R HA 0.694 5.033 4.340 -0.003 0.000 0.277 119 R C -2.070 174.329 176.300 0.164 0.000 0.987 119 R CA -0.758 55.479 56.100 0.229 0.000 0.901 119 R CB 1.030 31.529 30.300 0.331 0.000 1.207 119 R HN 0.347 nan 8.270 nan 0.000 0.463 120 I N 2.890 123.565 120.570 0.175 0.000 2.354 120 I HA 0.309 4.478 4.170 -0.003 0.000 0.292 120 I C -0.431 175.785 176.117 0.164 0.000 0.989 120 I CA -0.753 60.548 61.300 0.003 0.000 1.188 120 I CB 1.720 39.497 38.000 -0.372 0.000 1.342 120 I HN 0.394 nan 8.210 nan 0.000 0.457 121 L N 6.850 128.129 121.223 0.094 0.000 2.305 121 L HA 0.520 4.858 4.340 -0.003 0.000 0.284 121 L C -0.224 176.744 176.870 0.163 0.000 1.013 121 L CA -0.449 54.500 54.840 0.181 0.000 0.819 121 L CB 1.423 43.549 42.059 0.111 0.000 1.227 121 L HN 0.571 nan 8.230 nan 0.000 0.417 122 M N 3.014 122.772 119.600 0.264 0.000 2.274 122 M HA 0.298 4.776 4.480 -0.003 0.000 0.344 122 M C -0.664 175.833 176.300 0.329 0.000 1.161 122 M CA -0.116 55.361 55.300 0.294 0.000 1.126 122 M CB 0.964 33.789 32.600 0.374 0.000 1.522 122 M HN 0.422 nan 8.290 nan 0.000 0.461 123 H N 0.899 120.081 119.070 0.188 0.000 3.128 123 H HA 0.191 4.746 4.556 -0.003 0.000 0.336 123 H C -1.183 174.251 175.328 0.177 0.000 1.026 123 H CA -0.737 55.404 56.048 0.156 0.000 1.376 123 H CB 1.160 30.989 29.762 0.111 0.000 1.882 123 H HN 0.583 nan 8.280 nan 0.000 0.479 124 Q N 6.256 125.935 119.800 -0.203 0.000 2.292 124 Q HA 0.149 4.487 4.340 -0.003 0.000 0.290 124 Q C -2.243 173.521 176.000 -0.394 0.000 1.161 124 Q CA -0.750 54.959 55.803 -0.157 0.000 0.974 124 Q CB 0.445 29.147 28.738 -0.060 0.000 1.136 124 Q HN 0.438 nan 8.270 nan 0.000 0.398 125 P HA 0.188 nan 4.420 nan 0.000 0.282 125 P C -0.401 176.959 177.300 0.099 0.000 1.249 125 P CA -0.427 62.646 63.100 -0.045 0.000 0.806 125 P CB 0.639 32.343 31.700 0.008 0.000 0.984 137 A N 1.431 124.254 122.820 0.004 0.000 1.908 137 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 137 A C 2.069 179.663 177.584 0.017 0.000 1.181 137 A CA 2.050 54.094 52.037 0.011 0.000 0.627 137 A CB -0.652 18.354 19.000 0.010 0.000 0.818 137 A HN 0.408 nan 8.150 nan 0.000 0.445 138 I N 0.065 120.644 120.570 0.014 0.000 2.226 138 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 138 I C 2.634 178.767 176.117 0.027 0.000 1.100 138 I CA 1.745 63.056 61.300 0.018 0.000 1.374 138 I CB -0.495 37.513 38.000 0.013 0.000 1.057 138 I HN 0.401 nan 8.210 nan 0.000 0.413 139 Q N 0.370 120.184 119.800 0.023 0.000 2.224 139 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 139 Q C 2.448 178.487 176.000 0.065 0.000 0.970 139 Q CA 1.344 57.166 55.803 0.032 0.000 0.865 139 Q CB -0.361 28.378 28.738 0.002 0.000 0.922 139 Q HN 0.611 nan 8.270 nan 0.000 0.445 140 A N 1.631 124.483 122.820 0.053 0.000 1.858 140 A HA -0.256 4.062 4.320 -0.003 0.000 0.216 140 A C 1.874 179.528 177.584 0.116 0.000 1.190 140 A CA 1.581 53.671 52.037 0.089 0.000 0.617 140 A CB -0.494 18.540 19.000 0.055 0.000 0.827 140 A HN 0.320 nan 8.150 nan 0.000 0.443 141 E N -0.366 119.875 120.200 0.069 0.000 2.065 141 E HA -0.277 4.071 4.350 -0.003 0.000 0.201 141 E C 2.378 179.008 176.600 0.050 0.000 1.016 141 E CA 1.887 58.316 56.400 0.049 0.000 0.818 141 E CB -0.213 29.505 29.700 0.031 0.000 0.749 141 E HN 0.738 nan 8.360 nan 0.000 0.453 142 Q N -0.472 119.365 119.800 0.062 0.000 2.050 142 Q HA -0.197 4.142 4.340 -0.003 0.000 0.202 142 Q C 2.145 178.186 176.000 0.068 0.000 0.980 142 Q CA 1.357 57.192 55.803 0.054 0.000 0.840 142 Q CB -0.289 28.485 28.738 0.060 0.000 0.898 142 Q HN 0.281 nan 8.270 nan 0.000 0.424 143 F N 1.371 121.300 119.950 -0.035 0.000 2.134 143 F HA -0.160 4.366 4.527 -0.003 0.000 0.299 143 F C 2.223 177.988 175.800 -0.058 0.000 1.097 143 F CA 1.202 59.171 58.000 -0.051 0.000 1.264 143 F CB -0.414 38.559 39.000 -0.045 0.000 1.001 143 F HN 0.009 nan 8.300 nan 0.000 0.479 144 A N -0.176 122.618 122.820 -0.043 0.000 1.883 144 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 144 A C 2.352 179.836 177.584 -0.166 0.000 1.186 144 A CA 2.101 54.068 52.037 -0.117 0.000 0.624 144 A CB -1.427 17.573 19.000 0.001 0.000 0.822 144 A HN 0.262 nan 8.150 nan 0.000 0.444 145 V N -0.402 119.449 119.914 -0.106 0.000 2.287 145 V HA -0.256 3.863 4.120 -0.003 0.000 0.248 145 V C 2.379 178.380 176.094 -0.155 0.000 1.053 145 V CA 2.156 64.398 62.300 -0.096 0.000 1.027 145 V CB -0.502 31.292 31.823 -0.049 0.000 0.646 145 V HN 0.633 nan 8.190 nan 0.000 0.447 146 I N -0.727 119.717 120.570 -0.210 0.000 2.617 146 I HA -0.156 4.012 4.170 -0.003 0.000 0.256 146 I C 2.481 178.351 176.117 -0.413 0.000 1.167 146 I CA 1.262 62.411 61.300 -0.251 0.000 1.469 146 I CB -0.136 37.755 38.000 -0.182 0.000 1.098 146 I HN 0.235 nan 8.210 nan 0.000 0.436 147 K N 1.105 121.138 120.400 -0.612 0.000 2.002 147 K HA -0.271 4.047 4.320 -0.003 0.000 0.209 147 K C 2.268 178.516 176.600 -0.587 0.000 1.048 147 K CA 1.636 57.462 56.287 -0.768 0.000 0.930 147 K CB -0.145 31.801 32.500 -0.923 0.000 0.714 147 K HN 0.127 nan 8.250 nan 0.000 0.438 148 K N 0.606 120.830 120.400 -0.295 0.000 2.074 148 K HA -0.244 4.074 4.320 -0.003 0.000 0.209 148 K C 2.037 178.588 176.600 -0.082 0.000 1.048 148 K CA 2.032 58.275 56.287 -0.074 0.000 0.926 148 K CB -0.078 32.402 32.500 -0.034 0.000 0.713 148 K HN 0.087 nan 8.250 nan 0.000 0.444 149 E N 0.823 120.936 120.200 -0.145 0.000 2.106 149 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 149 E C 1.899 178.416 176.600 -0.138 0.000 0.984 149 E CA 1.297 57.630 56.400 -0.112 0.000 0.806 149 E CB -0.135 29.503 29.700 -0.104 0.000 0.750 149 E HN 0.347 nan 8.360 nan 0.000 0.458 150 M N -0.773 118.666 119.600 -0.267 0.000 2.067 150 M HA -0.148 4.330 4.480 -0.003 0.000 0.260 150 M C 1.802 178.065 176.300 -0.062 0.000 1.069 150 M CA 1.634 56.761 55.300 -0.290 0.000 1.117 150 M CB -0.373 31.889 32.600 -0.563 0.000 1.334 150 M HN 0.209 nan 8.290 nan 0.000 0.407 151 F N 0.084 119.994 119.950 -0.067 0.000 2.087 151 F HA -0.338 4.187 4.527 -0.003 0.000 0.299 151 F C 2.794 178.550 175.800 -0.073 0.000 1.100 151 F CA 1.429 59.407 58.000 -0.037 0.000 1.226 151 F CB -0.603 38.369 39.000 -0.046 0.000 0.983 151 F HN 0.248 nan 8.300 nan 0.000 0.479 152 R N 0.831 121.387 120.500 0.093 0.000 2.097 152 R HA -0.225 4.113 4.340 -0.003 0.000 0.236 152 R C 2.180 178.388 176.300 -0.153 0.000 1.135 152 R CA 1.909 57.994 56.100 -0.025 0.000 0.934 152 R CB -0.716 29.561 30.300 -0.038 0.000 0.846 152 R HN 0.320 nan 8.270 nan 0.000 0.431 153 L N 0.113 121.193 121.223 -0.237 0.000 2.141 153 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 153 L C 2.281 178.516 176.870 -1.059 0.000 1.094 153 L CA 1.309 55.741 54.840 -0.680 0.000 0.763 153 L CB -0.488 41.183 42.059 -0.647 0.000 0.908 153 L HN 0.388 nan 8.230 nan 0.000 0.437 154 N N -0.336 118.144 118.700 -0.367 0.000 2.084 154 N HA -0.196 4.543 4.740 -0.003 0.000 0.190 154 N C 1.968 177.406 175.510 -0.120 0.000 1.030 154 N CA 0.987 53.958 53.050 -0.132 0.000 0.849 154 N CB 0.002 38.655 38.487 0.277 0.000 1.012 154 N HN 0.317 nan 8.380 nan 0.000 0.423 155 A N 1.240 124.003 122.820 -0.094 0.000 1.892 155 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 155 A C 2.011 179.496 177.584 -0.164 0.000 1.188 155 A CA 1.814 53.782 52.037 -0.115 0.000 0.631 155 A CB -0.848 18.100 19.000 -0.087 0.000 0.822 155 A HN 0.545 nan 8.150 nan 0.000 0.447 156 E N -0.858 119.202 120.200 -0.235 0.000 2.051 156 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 156 E C 1.831 178.386 176.600 -0.075 0.000 0.991 156 E CA 1.280 57.569 56.400 -0.184 0.000 0.799 156 E CB -0.328 29.241 29.700 -0.218 0.000 0.748 156 E HN 0.720 nan 8.360 nan 0.000 0.449 157 F N -0.098 119.774 119.950 -0.129 0.000 2.202 157 F HA -0.172 4.353 4.527 -0.002 0.000 0.301 157 F C 2.598 178.301 175.800 -0.162 0.000 1.082 157 F CA 0.960 58.868 58.000 -0.153 0.000 1.313 157 F CB -0.028 38.846 39.000 -0.209 0.000 1.024 157 F HN 0.143 nan 8.300 nan 0.000 0.495 158 T N -1.738 112.812 114.554 -0.007 0.000 2.990 158 T HA 0.253 4.601 4.350 -0.003 0.000 0.250 158 T C 1.424 175.971 174.700 -0.256 0.000 1.041 158 T CA 0.873 62.870 62.100 -0.173 0.000 1.010 158 T CB 0.004 68.729 68.868 -0.238 0.000 1.003 158 T HN 0.447 nan 8.240 nan 0.000 0.499 159 G N 1.524 110.210 108.800 -0.191 0.000 2.159 159 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.256 159 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.256 159 G C -0.023 174.735 174.900 -0.236 0.000 0.977 159 G CA 0.072 45.057 45.100 -0.192 0.000 0.652 159 G HN 0.520 nan 8.290 nan 0.000 0.531 160 Q N -0.076 119.552 119.800 -0.287 0.000 2.204 160 Q HA 0.521 4.860 4.340 -0.003 0.000 0.254 160 Q C -2.570 173.317 176.000 -0.187 0.000 0.981 160 Q CA -1.818 53.805 55.803 -0.301 0.000 0.897 160 Q CB 1.339 29.797 28.738 -0.467 0.000 1.273 160 Q HN 0.199 nan 8.270 nan 0.000 0.464 161 P HA 0.188 nan 4.420 nan 0.000 0.275 161 P C 0.661 177.901 177.300 -0.099 0.000 1.228 161 P CA -0.115 62.920 63.100 -0.109 0.000 0.786 161 P CB 0.575 32.219 31.700 -0.092 0.000 0.927 162 I N 0.869 121.387 120.570 -0.087 0.000 2.248 162 I HA -0.318 3.851 4.170 -0.003 0.000 0.248 162 I C 1.656 177.689 176.117 -0.139 0.000 1.107 162 I CA 1.720 62.964 61.300 -0.093 0.000 1.373 162 I CB -0.596 37.366 38.000 -0.064 0.000 1.055 162 I HN 0.403 nan 8.210 nan 0.000 0.418 163 E N 0.571 120.705 120.200 -0.109 0.000 2.118 163 E HA -0.213 4.136 4.350 -0.003 0.000 0.195 163 E C 2.273 178.813 176.600 -0.099 0.000 0.992 163 E CA 1.074 57.409 56.400 -0.108 0.000 0.804 163 E CB -0.209 29.447 29.700 -0.073 0.000 0.741 163 E HN 0.339 nan 8.360 nan 0.000 0.458 164 R N 0.009 120.467 120.500 -0.069 0.000 2.093 164 R HA -0.006 4.333 4.340 -0.003 0.000 0.224 164 R C 1.897 178.214 176.300 0.028 0.000 1.101 164 R CA 0.586 56.680 56.100 -0.010 0.000 0.979 164 R CB 0.035 30.332 30.300 -0.004 0.000 0.877 164 R HN 0.130 nan 8.270 nan 0.000 0.441 165 I N 1.312 121.871 120.570 -0.018 0.000 2.226 165 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 165 I C 1.872 177.907 176.117 -0.136 0.000 1.100 165 I CA 1.581 62.902 61.300 0.035 0.000 1.374 165 I CB -0.905 37.120 38.000 0.041 0.000 1.057 165 I HN 0.287 nan 8.210 nan 0.000 0.413 166 E N 0.781 120.736 120.200 -0.408 0.000 2.015 166 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 166 E C 2.363 178.833 176.600 -0.216 0.000 0.991 166 E CA 1.291 57.328 56.400 -0.605 0.000 0.802 166 E CB -0.141 29.176 29.700 -0.637 0.000 0.759 166 E HN 0.437 nan 8.360 nan 0.000 0.447 167 A N 1.762 124.511 122.820 -0.119 0.000 1.892 167 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 167 A C 1.766 179.364 177.584 0.024 0.000 1.188 167 A CA 2.122 54.139 52.037 -0.033 0.000 0.631 167 A CB -0.570 18.421 19.000 -0.015 0.000 0.822 167 A HN 0.156 nan 8.150 nan 0.000 0.447 168 D N -0.446 119.996 120.400 0.071 0.000 2.144 168 D HA -0.046 4.593 4.640 -0.003 0.000 0.200 168 D C 2.308 178.697 176.300 0.148 0.000 0.978 168 D CA 1.417 55.498 54.000 0.134 0.000 0.833 168 D CB -0.257 40.691 40.800 0.247 0.000 0.961 168 D HN 0.410 nan 8.370 nan 0.000 0.470 169 S N 0.834 116.622 115.700 0.147 0.000 2.368 169 S HA -0.124 4.344 4.470 -0.003 0.000 0.224 169 S C 1.398 176.078 174.600 0.134 0.000 1.029 169 S CA 0.912 59.223 58.200 0.185 0.000 0.988 169 S CB -0.108 63.250 63.200 0.263 0.000 0.838 169 S HN 0.227 nan 8.310 nan 0.000 0.462 170 D N 1.592 122.042 120.400 0.084 0.000 2.117 170 D HA -0.114 4.524 4.640 -0.003 0.000 0.197 170 D C 1.952 178.302 176.300 0.083 0.000 0.987 170 D CA 0.923 54.966 54.000 0.070 0.000 0.829 170 D CB -0.277 40.547 40.800 0.040 0.000 0.961 170 D HN 0.557 nan 8.370 nan 0.000 0.460 171 R N 0.639 121.187 120.500 0.080 0.000 2.319 171 R HA 0.005 4.344 4.340 -0.003 0.000 0.204 171 R C -0.274 176.088 176.300 0.104 0.000 0.954 171 R CA 0.174 56.319 56.100 0.075 0.000 1.066 171 R CB -0.068 30.261 30.300 0.048 0.000 0.991 171 R HN -0.234 nan 8.270 nan 0.000 0.486 172 D N 1.452 121.940 120.400 0.147 0.000 2.811 172 D HA -0.201 4.438 4.640 -0.003 0.000 0.231 172 D C -0.520 175.885 176.300 0.175 0.000 1.157 172 D CA 1.012 55.129 54.000 0.194 0.000 0.716 172 D CB -0.665 40.248 40.800 0.189 0.000 1.077 172 D HN 0.509 nan 8.370 nan 0.000 0.428 173 R N 0.828 121.400 120.500 0.120 0.000 2.537 173 R HA 0.070 4.409 4.340 -0.003 0.000 0.281 173 R C 0.712 177.029 176.300 0.028 0.000 0.988 173 R CA 0.270 56.360 56.100 -0.017 0.000 1.077 173 R CB 0.304 30.520 30.300 -0.139 0.000 0.932 173 R HN 0.318 nan 8.270 nan 0.000 0.409 174 W N 4.723 125.850 121.300 -0.288 0.000 2.671 174 W HA 0.581 5.240 4.660 -0.003 0.000 0.360 174 W C -1.860 174.377 176.519 -0.470 0.000 1.128 174 W CA -1.383 55.844 57.345 -0.195 0.000 1.184 174 W CB 0.456 29.876 29.460 -0.066 0.000 1.415 174 W HN 0.345 nan 8.180 nan 0.000 0.604 175 F N 0.316 120.297 119.950 0.052 0.000 2.601 175 F HA 0.388 4.914 4.527 -0.003 0.000 0.309 175 F C 0.584 176.393 175.800 0.015 0.000 1.089 175 F CA -0.903 57.016 58.000 -0.134 0.000 0.940 175 F CB 2.044 41.041 39.000 -0.006 0.000 1.273 175 F HN 0.133 nan 8.300 nan 0.000 0.450 176 T N 0.904 115.506 114.554 0.080 0.000 2.849 176 T HA 0.412 4.760 4.350 -0.003 0.000 0.284 176 T C 1.210 176.013 174.700 0.173 0.000 1.004 176 T CA 0.382 62.568 62.100 0.142 0.000 1.021 176 T CB 1.438 70.320 68.868 0.022 0.000 1.013 176 T HN 0.750 nan 8.240 nan 0.000 0.527 177 A N 1.683 124.590 122.820 0.145 0.000 1.917 177 A HA -0.034 4.284 4.320 -0.003 0.000 0.219 177 A C 2.499 180.145 177.584 0.104 0.000 1.182 177 A CA 2.185 54.293 52.037 0.118 0.000 0.633 177 A CB -1.203 17.849 19.000 0.086 0.000 0.819 177 A HN 0.914 nan 8.150 nan 0.000 0.448 178 A N -0.144 122.727 122.820 0.085 0.000 1.858 178 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 178 A C 1.913 179.557 177.584 0.100 0.000 1.190 178 A CA 1.700 53.780 52.037 0.072 0.000 0.617 178 A CB -0.635 18.394 19.000 0.048 0.000 0.827 178 A HN 0.644 nan 8.150 nan 0.000 0.443 179 E N -0.212 120.066 120.200 0.129 0.000 2.153 179 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 179 E C 2.216 179.005 176.600 0.316 0.000 0.988 179 E CA 0.873 57.404 56.400 0.218 0.000 0.811 179 E CB -0.284 29.536 29.700 0.200 0.000 0.746 179 E HN 0.626 nan 8.360 nan 0.000 0.466 180 A N 1.256 124.240 122.820 0.272 0.000 1.930 180 A HA -0.131 4.188 4.320 -0.003 0.000 0.217 180 A C 2.176 179.865 177.584 0.176 0.000 1.175 180 A CA 0.868 53.056 52.037 0.252 0.000 0.627 180 A CB -0.441 18.683 19.000 0.207 0.000 0.815 180 A HN 0.243 nan 8.150 nan 0.000 0.443 181 L N -0.040 121.247 121.223 0.107 0.000 2.083 181 L HA -0.128 4.211 4.340 -0.003 0.000 0.209 181 L C 2.101 178.973 176.870 0.002 0.000 1.083 181 L CA 2.321 57.179 54.840 0.031 0.000 0.752 181 L CB -0.504 41.567 42.059 0.019 0.000 0.899 181 L HN 0.493 nan 8.230 nan 0.000 0.433 182 E N -1.441 118.786 120.200 0.044 0.000 2.072 182 E HA -0.273 4.076 4.350 -0.003 0.000 0.191 182 E C 2.017 178.617 176.600 0.001 0.000 0.985 182 E CA 1.581 57.998 56.400 0.029 0.000 0.801 182 E CB -0.287 29.459 29.700 0.077 0.000 0.750 182 E HN 0.633 nan 8.360 nan 0.000 0.452 183 Y N -0.119 120.086 120.300 -0.159 0.000 2.373 183 Y HA -0.046 4.502 4.550 -0.003 0.000 0.293 183 Y C 1.266 176.867 175.900 -0.497 0.000 1.129 183 Y CA 1.470 59.367 58.100 -0.338 0.000 1.226 183 Y CB 0.572 38.696 38.460 -0.560 0.000 1.000 183 Y HN 0.137 nan 8.280 nan 0.000 0.549 184 G N -1.628 107.008 108.800 -0.273 0.000 2.141 184 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.164 184 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.164 184 G C 0.556 175.314 174.900 -0.237 0.000 1.009 184 G CA 0.030 44.968 45.100 -0.269 0.000 0.677 184 G HN 0.407 nan 8.290 nan 0.000 0.508 185 F N -0.438 119.473 119.950 -0.065 0.000 2.558 185 F HA 0.453 4.979 4.527 -0.003 0.000 0.298 185 F C 1.336 177.056 175.800 -0.132 0.000 1.119 185 F CA 0.738 58.687 58.000 -0.085 0.000 1.451 185 F CB 0.595 39.521 39.000 -0.123 0.000 1.091 185 F HN 0.158 nan 8.300 nan 0.000 0.563 186 V N -0.423 119.502 119.914 0.018 0.000 3.048 186 V HA 0.105 4.223 4.120 -0.003 0.000 0.303 186 V C -0.463 175.505 176.094 -0.210 0.000 1.214 186 V CA -0.847 61.397 62.300 -0.093 0.000 0.984 186 V CB 2.242 34.055 31.823 -0.017 0.000 1.054 186 V HN -0.084 nan 8.190 nan 0.000 0.430 187 D N 0.677 120.847 120.400 -0.383 0.000 2.324 187 D HA 0.159 4.797 4.640 -0.003 0.000 0.212 187 D C 0.052 175.862 176.300 -0.817 0.000 0.984 187 D CA 0.842 54.463 54.000 -0.630 0.000 0.885 187 D CB 0.446 40.762 40.800 -0.807 0.000 0.996 187 D HN 0.569 nan 8.370 nan 0.000 0.505 188 H N -0.488 118.465 119.070 -0.195 0.000 2.961 188 H HA 0.442 4.997 4.556 -0.003 0.000 0.371 188 H C -0.441 174.917 175.328 0.050 0.000 1.190 188 H CA -0.599 55.419 56.048 -0.051 0.000 1.138 188 H CB 2.146 31.912 29.762 0.007 0.000 1.816 188 H HN -0.179 nan 8.280 nan 0.000 0.551 189 I N 3.648 124.343 120.570 0.207 0.000 2.330 189 I HA 0.232 4.400 4.170 -0.003 0.000 0.289 189 I C 0.415 176.650 176.117 0.197 0.000 1.001 189 I CA -0.491 60.913 61.300 0.173 0.000 1.193 189 I CB 0.835 38.897 38.000 0.104 0.000 1.345 189 I HN 0.244 nan 8.210 nan 0.000 0.461 190 I N 3.689 124.389 120.570 0.218 0.000 2.440 190 I HA 0.422 4.590 4.170 -0.003 0.000 0.294 190 I C 0.533 176.713 176.117 0.106 0.000 0.995 190 I CA -0.374 61.024 61.300 0.163 0.000 1.306 190 I CB 1.350 39.437 38.000 0.146 0.000 1.407 190 I HN 0.486 nan 8.210 nan 0.000 0.501 191 T N 3.085 117.683 114.554 0.073 0.000 3.535 191 T HA 0.174 4.522 4.350 -0.003 0.000 0.223 191 T C 0.880 175.603 174.700 0.039 0.000 0.933 191 T CA 0.154 62.285 62.100 0.051 0.000 1.445 191 T CB 0.059 68.950 68.868 0.038 0.000 1.286 191 T HN 0.464 nan 8.240 nan 0.000 0.436 192 R N 0.905 121.417 120.500 0.021 0.000 2.490 192 R HA 0.644 4.983 4.340 -0.003 0.000 0.278 192 R C -0.201 176.100 176.300 0.003 0.000 1.069 192 R CA -0.401 55.697 56.100 -0.004 0.000 1.080 192 R CB 0.811 31.091 30.300 -0.033 0.000 1.030 192 R HN 0.450 nan 8.270 nan 0.000 0.491 193 A N 1.511 124.325 122.820 -0.010 0.000 2.240 193 A HA 0.503 4.821 4.320 -0.003 0.000 0.292 193 A C -0.430 177.207 177.584 0.088 0.000 1.121 193 A CA 0.155 52.204 52.037 0.019 0.000 0.851 193 A CB 0.545 19.553 19.000 0.013 0.000 1.167 193 A HN 0.959 nan 8.150 nan 0.000 0.503 194 H N 0.000 119.059 119.070 -0.018 0.000 2.539 194 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 194 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 194 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496