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_K 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 0.000 174.593 174.600 -0.011 0.000 1.055 15 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 L N 1.474 122.683 121.223 -0.024 0.000 1.971 16 L HA -0.062 4.278 4.340 -0.001 0.000 0.215 16 L C 2.437 179.266 176.870 -0.067 0.000 1.072 16 L CA 3.620 58.432 54.840 -0.047 0.000 0.758 16 L CB -0.992 41.035 42.059 -0.053 0.000 0.889 16 L HN 0.891 nan 8.230 nan 0.000 0.433 17 T N -0.371 114.152 114.554 -0.052 0.000 2.665 17 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 17 T C 1.554 176.260 174.700 0.010 0.000 1.035 17 T CA 1.748 63.814 62.100 -0.056 0.000 1.151 17 T CB -0.486 68.402 68.868 0.034 0.000 0.862 17 T HN 0.463 nan 8.240 nan 0.000 0.438 18 D N 0.466 120.905 120.400 0.065 0.000 2.117 18 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 18 D C 2.393 178.727 176.300 0.058 0.000 0.987 18 D CA 1.035 55.099 54.000 0.106 0.000 0.829 18 D CB -0.510 40.327 40.800 0.063 0.000 0.961 18 D HN 0.313 nan 8.370 nan 0.000 0.460 19 S N 0.004 115.704 115.700 0.001 0.000 2.370 19 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 19 S C 2.162 176.729 174.600 -0.056 0.000 1.033 19 S CA 1.029 59.216 58.200 -0.021 0.000 1.011 19 S CB -0.255 62.924 63.200 -0.034 0.000 0.852 19 S HN 0.031 nan 8.310 nan 0.000 0.457 20 V N 0.554 120.386 119.914 -0.137 0.000 2.295 20 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 20 V C 2.041 177.995 176.094 -0.233 0.000 1.049 20 V CA 2.055 64.210 62.300 -0.242 0.000 1.024 20 V CB -0.931 30.648 31.823 -0.407 0.000 0.648 20 V HN 0.621 nan 8.190 nan 0.000 0.447 21 Y N 0.382 120.632 120.300 -0.084 0.000 2.224 21 Y HA -0.237 4.313 4.550 -0.001 0.000 0.289 21 Y C 2.592 178.491 175.900 -0.002 0.000 1.146 21 Y CA 1.750 59.815 58.100 -0.058 0.000 1.182 21 Y CB -0.170 38.250 38.460 -0.066 0.000 0.983 21 Y HN 0.306 nan 8.280 nan 0.000 0.524 22 E N -0.000 120.280 120.200 0.133 0.000 2.038 22 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 22 E C 2.322 178.956 176.600 0.058 0.000 1.000 22 E CA 1.047 57.497 56.400 0.084 0.000 0.803 22 E CB -0.107 29.625 29.700 0.053 0.000 0.750 22 E HN 0.349 nan 8.360 nan 0.000 0.448 23 R N 0.145 120.660 120.500 0.025 0.000 2.091 23 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 23 R C 2.354 178.671 176.300 0.028 0.000 1.136 23 R CA 0.872 56.979 56.100 0.011 0.000 0.959 23 R CB -0.405 29.884 30.300 -0.019 0.000 0.856 23 R HN 0.155 nan 8.270 nan 0.000 0.437 24 L N 0.729 121.977 121.223 0.041 0.000 2.141 24 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 24 L C 2.090 179.031 176.870 0.119 0.000 1.094 24 L CA 1.174 56.062 54.840 0.080 0.000 0.763 24 L CB -0.490 41.638 42.059 0.116 0.000 0.908 24 L HN 0.106 nan 8.230 nan 0.000 0.437 25 L N -1.484 119.813 121.223 0.122 0.000 2.217 25 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 25 L C 2.305 179.222 176.870 0.078 0.000 1.107 25 L CA 1.355 56.263 54.840 0.114 0.000 0.783 25 L CB -0.491 41.632 42.059 0.107 0.000 0.919 25 L HN 0.142 nan 8.230 nan 0.000 0.442 26 S N -0.466 115.270 115.700 0.060 0.000 2.515 26 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 26 S C 1.213 175.838 174.600 0.042 0.000 0.987 26 S CA 0.606 58.832 58.200 0.043 0.000 0.936 26 S CB -0.245 62.974 63.200 0.031 0.000 0.766 26 S HN 0.467 nan 8.310 nan 0.000 0.528 27 E N 0.936 121.167 120.200 0.052 0.000 2.451 27 E HA 0.151 4.501 4.350 -0.001 0.000 0.194 27 E C -0.195 176.442 176.600 0.062 0.000 1.027 27 E CA -0.159 56.270 56.400 0.049 0.000 0.914 27 E CB 0.185 29.912 29.700 0.044 0.000 1.054 27 E HN 0.269 nan 8.360 nan 0.000 0.461 28 R N 0.122 120.662 120.500 0.068 0.000 3.516 28 R HA -0.192 4.147 4.340 -0.001 0.000 0.271 28 R C -0.050 176.310 176.300 0.100 0.000 1.098 28 R CA 0.691 56.836 56.100 0.075 0.000 0.732 28 R CB -2.803 27.533 30.300 0.060 0.000 1.152 28 R HN 0.258 nan 8.270 nan 0.000 0.455 29 I N 0.826 121.473 120.570 0.128 0.000 2.433 29 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 29 I C 0.508 176.769 176.117 0.240 0.000 1.001 29 I CA -0.817 60.590 61.300 0.177 0.000 1.119 29 I CB 1.844 39.949 38.000 0.175 0.000 1.289 29 I HN -0.009 nan 8.210 nan 0.000 0.438 30 I N 4.986 125.686 120.570 0.216 0.000 2.769 30 I HA 0.429 4.598 4.170 -0.001 0.000 0.298 30 I C -1.449 174.764 176.117 0.160 0.000 1.128 30 I CA -0.544 60.897 61.300 0.235 0.000 1.031 30 I CB 2.809 40.888 38.000 0.131 0.000 1.235 30 I HN 0.308 nan 8.210 nan 0.000 0.423 31 F N 5.447 125.453 119.950 0.093 0.000 2.507 31 F HA 0.467 4.994 4.527 -0.001 0.000 0.325 31 F C -0.464 175.349 175.800 0.023 0.000 1.116 31 F CA -0.683 57.365 58.000 0.081 0.000 0.930 31 F CB 1.858 40.877 39.000 0.031 0.000 1.146 31 F HN 0.103 nan 8.300 nan 0.000 0.447 32 L N 3.400 124.732 121.223 0.182 0.000 2.313 32 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 32 L C 0.279 177.252 176.870 0.170 0.000 1.028 32 L CA 0.202 55.123 54.840 0.135 0.000 0.871 32 L CB 0.748 42.864 42.059 0.096 0.000 1.242 32 L HN 0.696 nan 8.230 nan 0.000 0.434 33 G N 1.976 110.867 108.800 0.153 0.000 3.735 33 G HA2 0.413 4.373 3.960 -0.001 0.000 0.283 33 G HA3 0.413 4.373 3.960 -0.001 0.000 0.283 33 G C 0.002 174.956 174.900 0.089 0.000 1.007 33 G CA 0.599 45.797 45.100 0.163 0.000 0.821 33 G HN 0.741 nan 8.290 nan 0.000 0.505 34 S N -1.196 114.543 115.700 0.066 0.000 2.800 34 S HA 0.500 4.969 4.470 -0.001 0.000 0.293 34 S C -0.920 173.706 174.600 0.043 0.000 1.209 34 S CA -0.679 57.548 58.200 0.045 0.000 0.884 34 S CB 1.383 64.599 63.200 0.025 0.000 1.244 34 S HN 0.017 nan 8.310 nan 0.000 0.540 35 E N 0.634 120.853 120.200 0.031 0.000 2.765 35 E HA 0.172 4.521 4.350 -0.001 0.000 0.256 35 E C -0.588 176.033 176.600 0.034 0.000 0.935 35 E CA 0.100 56.518 56.400 0.031 0.000 0.954 35 E CB 0.229 29.941 29.700 0.021 0.000 0.908 35 E HN 0.495 nan 8.360 nan 0.000 0.500 36 V N 7.090 127.029 119.914 0.042 0.000 2.341 36 V HA 0.065 4.185 4.120 -0.001 0.000 0.248 36 V C 0.425 176.539 176.094 0.034 0.000 1.107 36 V CA -0.312 62.014 62.300 0.043 0.000 1.069 36 V CB -1.014 30.841 31.823 0.054 0.000 1.177 36 V HN 0.646 nan 8.190 nan 0.000 0.492 37 N N 2.421 121.137 118.700 0.027 0.000 2.592 37 N HA 0.273 5.013 4.740 -0.001 0.000 0.292 37 N C 0.392 175.914 175.510 0.021 0.000 1.260 37 N CA -0.765 52.297 53.050 0.021 0.000 0.910 37 N CB 1.242 39.738 38.487 0.015 0.000 1.257 37 N HN 0.136 nan 8.380 nan 0.000 0.569 38 D N -0.007 120.403 120.400 0.017 0.000 2.123 38 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 38 D C 1.382 177.692 176.300 0.017 0.000 0.992 38 D CA 1.604 55.614 54.000 0.018 0.000 0.833 38 D CB -0.122 40.687 40.800 0.014 0.000 0.954 38 D HN 0.772 nan 8.370 nan 0.000 0.455 39 E N 0.760 120.968 120.200 0.013 0.000 2.038 39 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 39 E C 2.147 178.754 176.600 0.011 0.000 1.000 39 E CA 0.930 57.336 56.400 0.010 0.000 0.803 39 E CB -0.482 29.222 29.700 0.007 0.000 0.750 39 E HN 0.268 nan 8.360 nan 0.000 0.448 40 I N 0.316 120.893 120.570 0.012 0.000 2.286 40 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 40 I C 2.330 178.460 176.117 0.022 0.000 1.115 40 I CA 1.027 62.335 61.300 0.012 0.000 1.392 40 I CB -0.332 37.675 38.000 0.013 0.000 1.065 40 I HN 0.270 nan 8.210 nan 0.000 0.418 41 A N 0.840 123.676 122.820 0.028 0.000 1.865 41 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 41 A C 2.071 179.674 177.584 0.032 0.000 1.191 41 A CA 2.158 54.217 52.037 0.036 0.000 0.623 41 A CB -0.804 18.219 19.000 0.038 0.000 0.826 41 A HN 0.398 nan 8.150 nan 0.000 0.444 42 N N -0.427 118.288 118.700 0.025 0.000 2.037 42 N HA -0.189 4.550 4.740 -0.001 0.000 0.196 42 N C 1.867 177.389 175.510 0.020 0.000 1.034 42 N CA 1.525 54.588 53.050 0.021 0.000 0.861 42 N CB -0.499 37.998 38.487 0.017 0.000 1.039 42 N HN 0.472 nan 8.380 nan 0.000 0.427 43 R N 0.698 121.208 120.500 0.017 0.000 2.096 43 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 43 R C 2.192 178.505 176.300 0.021 0.000 1.127 43 R CA 0.695 56.804 56.100 0.014 0.000 0.968 43 R CB -0.460 29.842 30.300 0.004 0.000 0.861 43 R HN 0.275 nan 8.270 nan 0.000 0.440 44 L N -0.123 121.116 121.223 0.027 0.000 2.056 44 L HA -0.245 4.094 4.340 -0.001 0.000 0.207 44 L C 2.587 179.479 176.870 0.038 0.000 1.078 44 L CA 1.323 56.186 54.840 0.038 0.000 0.749 44 L CB -0.377 41.710 42.059 0.047 0.000 0.901 44 L HN 0.378 nan 8.230 nan 0.000 0.433 45 C N -0.537 118.783 119.300 0.034 0.000 2.413 45 C HA -0.181 4.279 4.460 -0.001 0.000 0.276 45 C C 3.057 178.062 174.990 0.025 0.000 1.236 45 C CA 0.737 59.772 59.018 0.030 0.000 1.735 45 C CB -1.036 26.721 27.740 0.028 0.000 2.031 45 C HN 0.659 nan 8.230 nan 0.000 0.474 46 A N -0.141 122.693 122.820 0.024 0.000 1.892 46 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 46 A C 2.042 179.642 177.584 0.026 0.000 1.188 46 A CA 2.155 54.205 52.037 0.022 0.000 0.631 46 A CB -0.790 18.223 19.000 0.020 0.000 0.822 46 A HN 0.757 nan 8.150 nan 0.000 0.447 47 Q N -0.728 119.091 119.800 0.032 0.000 2.050 47 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 47 Q C 2.095 178.118 176.000 0.039 0.000 0.980 47 Q CA 1.655 57.482 55.803 0.040 0.000 0.840 47 Q CB -0.312 28.456 28.738 0.051 0.000 0.898 47 Q HN 0.771 nan 8.270 nan 0.000 0.424 48 I N 0.413 121.004 120.570 0.035 0.000 2.179 48 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 48 I C 2.156 178.285 176.117 0.021 0.000 1.088 48 I CA 1.076 62.393 61.300 0.028 0.000 1.357 48 I CB -0.294 37.719 38.000 0.022 0.000 1.051 48 I HN 0.238 nan 8.210 nan 0.000 0.409 49 L N -0.050 121.184 121.223 0.018 0.000 2.042 49 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 49 L C 2.602 179.481 176.870 0.016 0.000 1.076 49 L CA 1.060 55.908 54.840 0.014 0.000 0.749 49 L CB -0.537 41.530 42.059 0.012 0.000 0.893 49 L HN 0.291 nan 8.230 nan 0.000 0.432 50 L N -0.201 121.035 121.223 0.021 0.000 1.989 50 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 50 L C 2.322 179.207 176.870 0.024 0.000 1.071 50 L CA 1.800 56.653 54.840 0.022 0.000 0.749 50 L CB -0.516 41.559 42.059 0.027 0.000 0.890 50 L HN 0.099 nan 8.230 nan 0.000 0.431 51 L N -0.645 120.595 121.223 0.028 0.000 2.017 51 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 51 L C 2.693 179.576 176.870 0.023 0.000 1.073 51 L CA 1.321 56.179 54.840 0.030 0.000 0.745 51 L CB -0.970 41.112 42.059 0.038 0.000 0.894 51 L HN 0.434 nan 8.230 nan 0.000 0.432 52 A N 0.001 122.832 122.820 0.018 0.000 1.908 52 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 52 A C 2.481 180.072 177.584 0.011 0.000 1.181 52 A CA 1.869 53.913 52.037 0.012 0.000 0.627 52 A CB -0.664 18.340 19.000 0.007 0.000 0.818 52 A HN 0.439 nan 8.150 nan 0.000 0.445 53 A N -0.612 122.215 122.820 0.012 0.000 1.969 53 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 53 A C 1.909 179.500 177.584 0.012 0.000 1.169 53 A CA 1.530 53.573 52.037 0.011 0.000 0.635 53 A CB -0.408 18.598 19.000 0.011 0.000 0.810 53 A HN 0.636 nan 8.150 nan 0.000 0.445 54 E N -1.098 119.111 120.200 0.015 0.000 2.152 54 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 54 E C -0.370 176.239 176.600 0.014 0.000 0.983 54 E CA 0.901 57.310 56.400 0.016 0.000 0.818 54 E CB 0.234 29.945 29.700 0.019 0.000 0.758 54 E HN 0.485 nan 8.360 nan 0.000 0.467 55 D N -1.936 118.473 120.400 0.014 0.000 2.369 55 D HA 0.132 4.772 4.640 -0.001 0.000 0.212 55 D C -0.609 175.699 176.300 0.012 0.000 1.326 55 D CA -0.064 53.943 54.000 0.013 0.000 0.933 55 D CB 1.143 41.952 40.800 0.015 0.000 1.516 55 D HN -0.023 nan 8.370 nan 0.000 0.557 56 A N 2.312 125.137 122.820 0.009 0.000 2.208 56 A HA 0.026 4.345 4.320 -0.001 0.000 0.209 56 A C 1.793 179.381 177.584 0.007 0.000 1.161 56 A CA 1.439 53.481 52.037 0.007 0.000 0.782 56 A CB 0.031 19.034 19.000 0.004 0.000 0.816 56 A HN 0.474 nan 8.150 nan 0.000 0.477 57 S N -0.827 114.879 115.700 0.009 0.000 2.468 57 S HA 0.163 4.633 4.470 -0.001 0.000 0.226 57 S C 0.848 175.456 174.600 0.012 0.000 1.051 57 S CA 0.017 58.222 58.200 0.009 0.000 0.943 57 S CB -0.173 63.032 63.200 0.007 0.000 0.810 57 S HN 0.376 nan 8.310 nan 0.000 0.509 58 K N 2.049 122.458 120.400 0.015 0.000 2.355 58 K HA 0.199 4.519 4.320 -0.001 0.000 0.270 58 K C -0.657 175.959 176.600 0.026 0.000 1.003 58 K CA -0.259 56.040 56.287 0.021 0.000 0.957 58 K CB 0.267 32.780 32.500 0.022 0.000 0.939 58 K HN 0.290 nan 8.250 nan 0.000 0.482 59 D N 1.387 121.807 120.400 0.033 0.000 2.362 59 D HA 0.121 4.760 4.640 -0.001 0.000 0.238 59 D C -0.031 176.298 176.300 0.049 0.000 1.212 59 D CA 0.308 54.333 54.000 0.042 0.000 0.902 59 D CB 0.522 41.357 40.800 0.059 0.000 1.180 59 D HN 0.255 nan 8.370 nan 0.000 0.445 60 I N 0.522 121.124 120.570 0.052 0.000 2.474 60 I HA 0.163 4.332 4.170 -0.001 0.000 0.294 60 I C -0.202 175.964 176.117 0.081 0.000 1.005 60 I CA -0.554 60.783 61.300 0.061 0.000 1.113 60 I CB 1.755 39.783 38.000 0.047 0.000 1.289 60 I HN 0.022 nan 8.210 nan 0.000 0.436 61 S N 6.317 122.075 115.700 0.097 0.000 2.433 61 S HA 0.521 4.990 4.470 -0.001 0.000 0.310 61 S C -0.702 173.932 174.600 0.056 0.000 1.097 61 S CA -0.437 57.828 58.200 0.107 0.000 1.103 61 S CB 1.250 64.517 63.200 0.111 0.000 0.992 61 S HN 0.356 nan 8.310 nan 0.000 0.469 62 L N 4.818 126.040 121.223 -0.001 0.000 2.319 62 L HA 0.564 4.904 4.340 -0.001 0.000 0.281 62 L C -1.821 174.951 176.870 -0.164 0.000 1.005 62 L CA -0.496 54.321 54.840 -0.037 0.000 0.828 62 L CB 0.285 42.344 42.059 0.000 0.000 1.227 62 L HN 0.555 nan 8.230 nan 0.000 0.415 63 Y N 5.584 125.687 120.300 -0.329 0.000 2.328 63 Y HA 0.580 5.130 4.550 -0.001 0.000 0.337 63 Y C -0.016 175.754 175.900 -0.217 0.000 1.008 63 Y CA -0.250 57.617 58.100 -0.388 0.000 1.129 63 Y CB 1.442 39.309 38.460 -0.989 0.000 1.185 63 Y HN 0.448 nan 8.280 nan 0.000 0.476 64 I N 3.942 124.555 120.570 0.070 0.000 2.382 64 I HA 0.275 4.445 4.170 -0.001 0.000 0.286 64 I C -0.470 175.730 176.117 0.139 0.000 1.002 64 I CA -0.564 60.794 61.300 0.097 0.000 1.135 64 I CB 1.210 39.249 38.000 0.064 0.000 1.288 64 I HN 0.542 nan 8.210 nan 0.000 0.448 65 N N 4.465 123.261 118.700 0.160 0.000 2.725 65 N HA 0.253 4.993 4.740 -0.001 0.000 0.248 65 N C -1.560 174.020 175.510 0.118 0.000 1.402 65 N CA -0.086 53.053 53.050 0.148 0.000 0.766 65 N CB 1.276 39.875 38.487 0.187 0.000 1.223 65 N HN 0.552 nan 8.380 nan 0.000 0.515 66 S N 1.818 117.572 115.700 0.090 0.000 2.548 66 S HA 0.587 5.057 4.470 -0.001 0.000 0.276 66 S C -2.345 172.288 174.600 0.054 0.000 1.129 66 S CA -1.244 57.000 58.200 0.073 0.000 0.931 66 S CB 1.661 64.909 63.200 0.080 0.000 1.068 66 S HN 0.251 nan 8.310 nan 0.000 0.480 67 P HA 0.242 nan 4.420 nan 0.000 0.245 67 P C 1.011 178.335 177.300 0.040 0.000 1.212 67 P CA 1.023 64.137 63.100 0.023 0.000 0.774 67 P CB -0.524 31.180 31.700 0.006 0.000 0.999 68 G N -0.531 108.304 108.800 0.058 0.000 2.512 68 G HA2 0.166 4.126 3.960 -0.001 0.000 0.240 68 G HA3 0.166 4.126 3.960 -0.001 0.000 0.240 68 G C 0.026 174.965 174.900 0.065 0.000 1.246 68 G CA -0.112 45.033 45.100 0.075 0.000 0.919 68 G HN 0.695 nan 8.290 nan 0.000 0.577 69 G N -1.983 106.860 108.800 0.072 0.000 2.334 69 G HA2 0.523 4.482 3.960 -0.001 0.000 0.249 69 G HA3 0.523 4.482 3.960 -0.001 0.000 0.249 69 G C 0.327 175.259 174.900 0.053 0.000 1.327 69 G CA 1.020 46.155 45.100 0.059 0.000 0.979 69 G HN 2.426 nan 8.290 nan 0.000 0.471 70 S N -0.137 115.587 115.700 0.040 0.000 2.575 70 S HA 0.179 4.649 4.470 -0.001 0.000 0.295 70 S C 1.850 176.462 174.600 0.020 0.000 1.267 70 S CA 0.387 58.610 58.200 0.037 0.000 1.074 70 S CB -0.118 63.099 63.200 0.029 0.000 0.829 70 S HN 0.644 nan 8.310 nan 0.000 0.497 71 I N 4.324 124.908 120.570 0.025 0.000 2.127 71 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 71 I C 2.691 178.763 176.117 -0.074 0.000 1.075 71 I CA 1.805 63.066 61.300 -0.065 0.000 1.334 71 I CB -0.654 37.293 38.000 -0.089 0.000 1.040 71 I HN 0.912 nan 8.210 nan 0.000 0.405 72 S N 1.213 116.904 115.700 -0.014 0.000 2.382 72 S HA -0.140 4.329 4.470 -0.001 0.000 0.228 72 S C 2.219 176.824 174.600 0.008 0.000 1.027 72 S CA 0.848 59.044 58.200 -0.007 0.000 0.991 72 S CB -0.674 62.537 63.200 0.020 0.000 0.823 72 S HN 0.432 nan 8.310 nan 0.000 0.469 73 A N 2.303 125.132 122.820 0.016 0.000 1.865 73 A HA 0.127 4.447 4.320 -0.001 0.000 0.217 73 A C 2.462 180.068 177.584 0.036 0.000 1.191 73 A CA 1.778 53.831 52.037 0.027 0.000 0.623 73 A CB -1.841 17.176 19.000 0.027 0.000 0.826 73 A HN 0.659 nan 8.150 nan 0.000 0.444 74 G N -1.372 107.440 108.800 0.020 0.000 2.432 74 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 74 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 74 G C 1.482 176.426 174.900 0.073 0.000 1.135 74 G CA 1.490 46.614 45.100 0.039 0.000 0.767 74 G HN 0.400 nan 8.290 nan 0.000 0.550 75 M N 1.230 120.836 119.600 0.010 0.000 2.200 75 M HA 0.280 4.760 4.480 -0.001 0.000 0.265 75 M C 2.698 179.101 176.300 0.172 0.000 1.066 75 M CA 1.149 56.496 55.300 0.079 0.000 1.127 75 M CB -0.393 32.195 32.600 -0.020 0.000 1.379 75 M HN 0.233 nan 8.290 nan 0.000 0.420 76 A N 0.064 122.945 122.820 0.101 0.000 1.908 76 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 76 A C 2.170 179.813 177.584 0.099 0.000 1.181 76 A CA 1.946 54.034 52.037 0.085 0.000 0.627 76 A CB -1.081 17.952 19.000 0.055 0.000 0.818 76 A HN 0.547 nan 8.150 nan 0.000 0.445 77 I N -1.999 118.644 120.570 0.121 0.000 2.179 77 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 77 I C 2.483 178.696 176.117 0.159 0.000 1.088 77 I CA 1.822 63.196 61.300 0.123 0.000 1.357 77 I CB -0.524 37.554 38.000 0.131 0.000 1.051 77 I HN 0.541 nan 8.210 nan 0.000 0.409 78 Y N 2.230 122.614 120.300 0.141 0.000 2.081 78 Y HA -0.354 4.196 4.550 -0.001 0.000 0.280 78 Y C 2.194 178.171 175.900 0.129 0.000 1.163 78 Y CA 1.922 60.135 58.100 0.189 0.000 1.135 78 Y CB -0.593 38.096 38.460 0.383 0.000 0.970 78 Y HN 0.182 nan 8.280 nan 0.000 0.498 79 D N -0.674 119.700 120.400 -0.045 0.000 2.133 79 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 79 D C 2.140 178.349 176.300 -0.152 0.000 0.997 79 D CA 2.165 56.075 54.000 -0.151 0.000 0.840 79 D CB -0.455 40.351 40.800 0.011 0.000 0.947 79 D HN 0.460 nan 8.370 nan 0.000 0.452 80 T N 0.339 114.853 114.554 -0.068 0.000 2.821 80 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 80 T C 2.148 176.805 174.700 -0.072 0.000 1.046 80 T CA 0.816 62.889 62.100 -0.046 0.000 1.139 80 T CB -0.112 68.753 68.868 -0.004 0.000 0.871 80 T HN 0.153 nan 8.240 nan 0.000 0.454 81 M N 0.676 120.220 119.600 -0.093 0.000 2.080 81 M HA -0.110 4.369 4.480 -0.001 0.000 0.260 81 M C 2.472 178.681 176.300 -0.151 0.000 1.068 81 M CA 1.397 56.637 55.300 -0.099 0.000 1.109 81 M CB -0.694 31.861 32.600 -0.074 0.000 1.342 81 M HN 0.083 nan 8.290 nan 0.000 0.405 82 V N 0.408 120.152 119.914 -0.283 0.000 2.343 82 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 82 V C 2.314 178.330 176.094 -0.130 0.000 1.051 82 V CA 1.636 63.789 62.300 -0.246 0.000 1.036 82 V CB -0.707 30.889 31.823 -0.378 0.000 0.654 82 V HN 0.402 nan 8.190 nan 0.000 0.451 83 L N 1.091 122.245 121.223 -0.115 0.000 1.989 83 L HA 0.020 4.359 4.340 -0.001 0.000 0.211 83 L C 1.609 178.452 176.870 -0.044 0.000 1.071 83 L CA 1.809 56.611 54.840 -0.063 0.000 0.749 83 L CB -0.827 41.203 42.059 -0.049 0.000 0.890 83 L HN 0.250 nan 8.230 nan 0.000 0.431 84 A N -0.122 122.673 122.820 -0.042 0.000 2.561 84 A HA 0.147 4.467 4.320 -0.001 0.000 0.251 84 A C -1.391 176.178 177.584 -0.024 0.000 1.062 84 A CA -0.428 51.593 52.037 -0.025 0.000 0.761 84 A CB -0.604 18.384 19.000 -0.019 0.000 0.986 84 A HN 0.387 nan 8.150 nan 0.000 0.510 85 P HA -0.072 nan 4.420 nan 0.000 0.218 85 P C 0.556 177.850 177.300 -0.009 0.000 1.148 85 P CA 1.141 64.234 63.100 -0.012 0.000 0.822 85 P CB -0.386 31.311 31.700 -0.006 0.000 0.784 86 C N -1.025 118.271 119.300 -0.005 0.000 2.520 86 C HA 0.409 4.868 4.460 -0.001 0.000 0.376 86 C C 0.452 175.439 174.990 -0.004 0.000 1.268 86 C CA -1.525 57.493 59.018 0.000 0.000 2.414 86 C CB -0.303 27.442 27.740 0.008 0.000 2.521 86 C HN 0.082 nan 8.230 nan 0.000 0.618 87 D N 0.566 120.967 120.400 0.001 0.000 2.423 87 D HA 0.342 4.981 4.640 -0.001 0.000 0.238 87 D C -0.260 176.042 176.300 0.004 0.000 1.142 87 D CA 0.537 54.536 54.000 -0.002 0.000 0.884 87 D CB 0.391 41.196 40.800 0.007 0.000 1.199 87 D HN 0.556 nan 8.370 nan 0.000 0.438 88 I N 1.585 122.149 120.570 -0.010 0.000 2.420 88 I HA 0.340 4.510 4.170 -0.001 0.000 0.282 88 I C -0.045 176.065 176.117 -0.011 0.000 1.019 88 I CA -0.676 60.622 61.300 -0.003 0.000 1.130 88 I CB 1.527 39.518 38.000 -0.016 0.000 1.262 88 I HN 0.283 nan 8.210 nan 0.000 0.454 89 A N 4.531 127.372 122.820 0.035 0.000 2.363 89 A HA 0.710 5.029 4.320 -0.001 0.000 0.270 89 A C -0.009 177.567 177.584 -0.013 0.000 1.121 89 A CA -0.030 52.030 52.037 0.039 0.000 0.800 89 A CB 0.440 19.556 19.000 0.193 0.000 1.052 89 A HN 0.592 nan 8.150 nan 0.000 0.493 90 T N 2.043 116.500 114.554 -0.161 0.000 2.824 90 T HA 0.576 4.925 4.350 -0.001 0.000 0.282 90 T C -1.556 172.966 174.700 -0.297 0.000 0.993 90 T CA 0.139 62.146 62.100 -0.155 0.000 0.967 90 T CB 0.448 69.229 68.868 -0.144 0.000 0.960 90 T HN 0.402 nan 8.240 nan 0.000 0.441 91 Y N 1.170 121.340 120.300 -0.218 0.000 2.329 91 Y HA 0.572 5.122 4.550 -0.001 0.000 0.328 91 Y C 0.197 176.052 175.900 -0.076 0.000 0.992 91 Y CA -1.200 56.784 58.100 -0.194 0.000 1.151 91 Y CB 1.380 39.465 38.460 -0.625 0.000 1.150 91 Y HN 0.765 nan 8.280 nan 0.000 0.450 92 A N 5.556 128.452 122.820 0.127 0.000 2.376 92 A HA 0.508 4.827 4.320 -0.001 0.000 0.298 92 A C -0.223 177.469 177.584 0.179 0.000 1.271 92 A CA -0.350 51.758 52.037 0.119 0.000 0.926 92 A CB -0.094 18.951 19.000 0.074 0.000 1.141 92 A HN 0.819 nan 8.150 nan 0.000 0.539 93 M N 4.717 124.435 119.600 0.198 0.000 2.046 93 M HA 0.509 4.988 4.480 -0.001 0.000 0.309 93 M C 0.770 177.180 176.300 0.182 0.000 0.935 93 M CA 0.970 56.406 55.300 0.226 0.000 0.915 93 M CB 0.556 33.338 32.600 0.304 0.000 1.474 93 M HN 1.370 nan 8.290 nan 0.000 0.415 94 G N 4.729 113.627 108.800 0.162 0.000 4.269 94 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.290 94 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.290 94 G C -0.304 174.664 174.900 0.113 0.000 1.570 94 G CA 0.383 45.562 45.100 0.131 0.000 1.072 94 G HN 0.719 nan 8.290 nan 0.000 0.681 95 M N 1.056 120.714 119.600 0.098 0.000 2.267 95 M HA 0.707 5.187 4.480 -0.001 0.000 0.289 95 M C -1.097 175.242 176.300 0.065 0.000 1.043 95 M CA -0.208 55.136 55.300 0.074 0.000 0.928 95 M CB 2.031 34.659 32.600 0.047 0.000 1.613 95 M HN 1.558 nan 8.290 nan 0.000 0.450 96 A N 4.112 126.958 122.820 0.042 0.000 2.399 96 A HA 0.862 5.181 4.320 -0.001 0.000 0.327 96 A C -0.851 176.735 177.584 0.004 0.000 1.367 96 A CA -0.388 51.661 52.037 0.020 0.000 0.842 96 A CB 0.411 19.403 19.000 -0.013 0.000 1.142 96 A HN 0.965 nan 8.150 nan 0.000 0.495 97 A N 1.832 124.674 122.820 0.036 0.000 2.356 97 A HA 0.879 5.198 4.320 -0.001 0.000 0.323 97 A C 0.887 178.528 177.584 0.095 0.000 1.119 97 A CA 0.311 52.380 52.037 0.053 0.000 0.790 97 A CB 0.680 19.700 19.000 0.034 0.000 1.273 97 A HN 1.758 nan 8.150 nan 0.000 0.452 98 S N -0.514 115.276 115.700 0.149 0.000 4.046 98 S HA -0.259 4.210 4.470 -0.001 0.000 0.572 98 S C 1.619 176.318 174.600 0.165 0.000 2.022 98 S CA 1.674 59.985 58.200 0.186 0.000 4.201 98 S CB -0.887 62.437 63.200 0.207 0.000 0.438 98 S HN 0.846 nan 8.310 nan 0.000 0.618 99 M N 1.514 121.191 119.600 0.128 0.000 2.435 99 M HA -0.057 4.423 4.480 -0.001 0.000 0.262 99 M C 2.219 178.631 176.300 0.186 0.000 1.065 99 M CA 1.872 57.251 55.300 0.131 0.000 1.076 99 M CB -2.116 30.514 32.600 0.049 0.000 1.403 99 M HN 0.707 nan 8.290 nan 0.000 0.454 100 G N -0.313 108.567 108.800 0.134 0.000 2.394 100 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 100 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 100 G C 1.495 176.451 174.900 0.093 0.000 1.165 100 G CA 0.582 45.746 45.100 0.107 0.000 0.784 100 G HN 0.484 nan 8.290 nan 0.000 0.535 101 E N 0.346 120.594 120.200 0.081 0.000 2.047 101 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 101 E C 2.106 178.775 176.600 0.115 0.000 0.987 101 E CA 0.702 57.104 56.400 0.002 0.000 0.799 101 E CB -0.432 29.216 29.700 -0.087 0.000 0.752 101 E HN 0.344 nan 8.360 nan 0.000 0.449 102 F N 1.499 121.497 119.950 0.080 0.000 2.065 102 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 102 F C 2.326 178.176 175.800 0.083 0.000 1.112 102 F CA 1.668 59.756 58.000 0.146 0.000 1.212 102 F CB -0.290 38.781 39.000 0.119 0.000 0.975 102 F HN -0.009 nan 8.300 nan 0.000 0.476 103 L N -0.490 120.891 121.223 0.262 0.000 2.083 103 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 103 L C 2.419 179.263 176.870 -0.044 0.000 1.083 103 L CA 0.942 55.856 54.840 0.124 0.000 0.752 103 L CB -0.863 41.306 42.059 0.183 0.000 0.899 103 L HN 0.302 nan 8.230 nan 0.000 0.433 104 L N 0.608 121.815 121.223 -0.025 0.000 1.990 104 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 104 L C 2.635 179.418 176.870 -0.144 0.000 1.072 104 L CA 2.222 57.020 54.840 -0.069 0.000 0.755 104 L CB -0.690 41.341 42.059 -0.046 0.000 0.889 104 L HN 0.154 nan 8.230 nan 0.000 0.432 105 A N -0.714 122.025 122.820 -0.135 0.000 2.019 105 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 105 A C 2.260 179.449 177.584 -0.658 0.000 1.164 105 A CA 1.484 53.409 52.037 -0.186 0.000 0.644 105 A CB -1.072 17.980 19.000 0.086 0.000 0.805 105 A HN 0.622 nan 8.150 nan 0.000 0.449 106 A N -0.279 122.010 122.820 -0.885 0.000 2.238 106 A HA 0.446 4.766 4.320 -0.001 0.000 0.208 106 A C 1.381 178.640 177.584 -0.542 0.000 1.177 106 A CA 0.586 51.878 52.037 -1.242 0.000 0.804 106 A CB -0.946 17.558 19.000 -0.826 0.000 0.823 106 A HN 0.689 nan 8.150 nan 0.000 0.482 107 G N -0.396 108.186 108.800 -0.363 0.000 2.614 107 G HA2 0.359 4.318 3.960 -0.001 0.000 0.239 107 G HA3 0.359 4.318 3.960 -0.001 0.000 0.239 107 G C 0.135 174.912 174.900 -0.205 0.000 1.240 107 G CA 0.047 45.014 45.100 -0.221 0.000 0.842 107 G HN 0.198 nan 8.290 nan 0.000 0.584 108 T N 2.595 117.069 114.554 -0.134 0.000 2.800 108 T HA 0.023 4.372 4.350 -0.001 0.000 0.283 108 T C 0.737 175.360 174.700 -0.128 0.000 0.999 108 T CA 0.402 62.440 62.100 -0.103 0.000 1.176 108 T CB 0.135 68.966 68.868 -0.061 0.000 0.973 108 T HN 0.369 nan 8.240 nan 0.000 0.519 109 K N 2.668 123.000 120.400 -0.113 0.000 2.484 109 K HA 0.209 4.529 4.320 -0.001 0.000 0.280 109 K C 1.494 178.024 176.600 -0.116 0.000 1.013 109 K CA 0.731 56.943 56.287 -0.124 0.000 1.029 109 K CB 0.291 32.738 32.500 -0.088 0.000 0.902 109 K HN 0.982 nan 8.250 nan 0.000 0.481 110 G N 3.113 111.815 108.800 -0.163 0.000 2.284 110 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 110 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 110 G C 0.458 175.271 174.900 -0.145 0.000 1.009 110 G CA -0.163 44.870 45.100 -0.112 0.000 0.625 110 G HN 0.547 nan 8.290 nan 0.000 0.501 111 K N 0.492 120.755 120.400 -0.228 0.000 2.726 111 K HA 0.367 4.687 4.320 -0.001 0.000 0.209 111 K C 0.268 176.539 176.600 -0.548 0.000 1.082 111 K CA -0.340 55.765 56.287 -0.303 0.000 1.081 111 K CB 0.657 33.137 32.500 -0.033 0.000 0.830 111 K HN 0.203 nan 8.250 nan 0.000 0.470 112 R N 0.717 120.814 120.500 -0.672 0.000 2.265 112 R HA 0.327 4.667 4.340 -0.001 0.000 0.328 112 R C -1.147 174.758 176.300 -0.659 0.000 0.969 112 R CA -0.436 55.340 56.100 -0.540 0.000 0.832 112 R CB 0.656 30.756 30.300 -0.334 0.000 1.139 112 R HN 0.027 nan 8.270 nan 0.000 0.457 113 Y N 0.538 120.639 120.300 -0.331 0.000 2.485 113 Y HA 0.699 5.248 4.550 -0.001 0.000 0.345 113 Y C 0.079 175.922 175.900 -0.095 0.000 0.998 113 Y CA -1.207 56.763 58.100 -0.217 0.000 1.059 113 Y CB 2.140 40.371 38.460 -0.381 0.000 1.234 113 Y HN 0.547 nan 8.280 nan 0.000 0.461 114 A N 3.199 126.115 122.820 0.159 0.000 2.343 114 A HA 0.737 5.057 4.320 -0.001 0.000 0.316 114 A C -1.046 176.644 177.584 0.177 0.000 1.104 114 A CA -0.777 51.348 52.037 0.147 0.000 0.768 114 A CB 0.669 19.731 19.000 0.103 0.000 1.213 114 A HN 0.785 nan 8.150 nan 0.000 0.456 115 L N 2.824 124.159 121.223 0.186 0.000 2.436 115 L HA 0.219 4.559 4.340 -0.001 0.000 0.265 115 L C -1.391 175.545 176.870 0.109 0.000 1.168 115 L CA -1.674 53.266 54.840 0.167 0.000 0.815 115 L CB 0.804 42.981 42.059 0.196 0.000 1.109 115 L HN 0.515 nan 8.230 nan 0.000 0.462 116 P HA -0.168 nan 4.420 nan 0.000 0.216 116 P C 0.660 177.864 177.300 -0.159 0.000 1.150 116 P CA 1.663 64.701 63.100 -0.105 0.000 0.843 116 P CB 0.112 31.668 31.700 -0.241 0.000 0.787 117 H N -2.050 117.085 119.070 0.108 0.000 2.549 117 H HA 0.450 5.006 4.556 -0.001 0.000 0.279 117 H C 0.707 176.109 175.328 0.123 0.000 1.018 117 H CA -0.354 55.761 56.048 0.111 0.000 1.175 117 H CB -0.232 29.585 29.762 0.092 0.000 1.485 117 H HN 0.071 nan 8.280 nan 0.000 0.543 118 A N 2.259 125.202 122.820 0.204 0.000 2.520 118 A HA 0.269 4.588 4.320 -0.001 0.000 0.235 118 A C 0.631 178.327 177.584 0.186 0.000 1.065 118 A CA -0.190 51.953 52.037 0.176 0.000 0.764 118 A CB 0.150 19.241 19.000 0.151 0.000 1.002 118 A HN 0.592 nan 8.150 nan 0.000 0.502 119 R N 0.865 121.473 120.500 0.180 0.000 2.725 119 R HA 0.694 5.033 4.340 -0.001 0.000 0.277 119 R C -2.067 174.337 176.300 0.173 0.000 0.987 119 R CA -0.760 55.482 56.100 0.238 0.000 0.901 119 R CB 1.020 31.539 30.300 0.365 0.000 1.207 119 R HN 0.341 nan 8.270 nan 0.000 0.463 120 I N 2.864 123.540 120.570 0.177 0.000 2.377 120 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 120 I C -0.447 175.770 176.117 0.166 0.000 0.987 120 I CA -0.807 60.494 61.300 0.001 0.000 1.185 120 I CB 1.720 39.487 38.000 -0.389 0.000 1.341 120 I HN 0.396 nan 8.210 nan 0.000 0.455 121 L N 6.745 128.026 121.223 0.097 0.000 2.325 121 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 121 L C -0.260 176.707 176.870 0.161 0.000 1.004 121 L CA -0.439 54.514 54.840 0.188 0.000 0.823 121 L CB 1.460 43.592 42.059 0.122 0.000 1.236 121 L HN 0.566 nan 8.230 nan 0.000 0.415 122 M N 2.971 122.725 119.600 0.258 0.000 2.274 122 M HA 0.317 4.796 4.480 -0.001 0.000 0.344 122 M C -0.705 175.789 176.300 0.324 0.000 1.161 122 M CA -0.170 55.300 55.300 0.284 0.000 1.126 122 M CB 1.080 33.894 32.600 0.356 0.000 1.522 122 M HN 0.437 nan 8.290 nan 0.000 0.461 123 H N 0.900 120.080 119.070 0.184 0.000 3.099 123 H HA 0.205 4.761 4.556 -0.001 0.000 0.342 123 H C -1.213 174.221 175.328 0.177 0.000 1.054 123 H CA -0.749 55.392 56.048 0.154 0.000 1.328 123 H CB 1.225 31.054 29.762 0.112 0.000 1.876 123 H HN 0.578 nan 8.280 nan 0.000 0.495 124 Q N 6.240 125.892 119.800 -0.247 0.000 2.242 124 Q HA 0.197 4.536 4.340 -0.001 0.000 0.284 124 Q C -2.312 173.443 176.000 -0.408 0.000 1.130 124 Q CA -0.919 54.783 55.803 -0.167 0.000 0.940 124 Q CB 0.577 29.279 28.738 -0.060 0.000 1.146 124 Q HN 0.445 nan 8.270 nan 0.000 0.388 125 P HA 0.214 nan 4.420 nan 0.000 0.284 125 P C -0.430 176.937 177.300 0.112 0.000 1.258 125 P CA -0.484 62.586 63.100 -0.049 0.000 0.824 125 P CB 0.662 32.362 31.700 -0.001 0.000 1.038 137 A N 1.528 124.349 122.820 0.003 0.000 1.908 137 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 137 A C 2.153 179.746 177.584 0.016 0.000 1.181 137 A CA 2.352 54.395 52.037 0.009 0.000 0.627 137 A CB -0.688 18.317 19.000 0.008 0.000 0.818 137 A HN 0.407 nan 8.150 nan 0.000 0.445 138 I N -0.064 120.514 120.570 0.013 0.000 2.226 138 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 138 I C 2.669 178.801 176.117 0.025 0.000 1.100 138 I CA 1.735 63.045 61.300 0.017 0.000 1.374 138 I CB -0.500 37.507 38.000 0.012 0.000 1.057 138 I HN 0.399 nan 8.210 nan 0.000 0.413 139 Q N 0.347 120.159 119.800 0.020 0.000 2.170 139 Q HA -0.156 4.183 4.340 -0.001 0.000 0.203 139 Q C 2.445 178.482 176.000 0.062 0.000 0.976 139 Q CA 1.514 57.334 55.803 0.028 0.000 0.858 139 Q CB -0.397 28.339 28.738 -0.003 0.000 0.907 139 Q HN 0.617 nan 8.270 nan 0.000 0.433 140 A N 1.530 124.381 122.820 0.052 0.000 1.858 140 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 140 A C 1.870 179.523 177.584 0.113 0.000 1.190 140 A CA 1.552 53.644 52.037 0.090 0.000 0.617 140 A CB -0.512 18.521 19.000 0.055 0.000 0.827 140 A HN 0.324 nan 8.150 nan 0.000 0.443 141 E N -0.348 119.892 120.200 0.067 0.000 2.065 141 E HA -0.288 4.062 4.350 -0.001 0.000 0.201 141 E C 2.367 178.997 176.600 0.052 0.000 1.016 141 E CA 1.896 58.325 56.400 0.049 0.000 0.818 141 E CB -0.237 29.482 29.700 0.032 0.000 0.749 141 E HN 0.726 nan 8.360 nan 0.000 0.453 142 Q N -0.451 119.386 119.800 0.062 0.000 2.061 142 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 142 Q C 2.154 178.199 176.000 0.073 0.000 0.984 142 Q CA 1.447 57.284 55.803 0.056 0.000 0.846 142 Q CB -0.308 28.467 28.738 0.061 0.000 0.902 142 Q HN 0.280 nan 8.270 nan 0.000 0.421 143 F N 1.281 121.209 119.950 -0.036 0.000 2.102 143 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 143 F C 2.251 178.014 175.800 -0.062 0.000 1.105 143 F CA 1.227 59.196 58.000 -0.053 0.000 1.239 143 F CB -0.507 38.465 39.000 -0.047 0.000 0.991 143 F HN 0.011 nan 8.300 nan 0.000 0.474 144 A N -0.129 122.670 122.820 -0.035 0.000 1.883 144 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 144 A C 2.360 179.845 177.584 -0.164 0.000 1.186 144 A CA 2.227 54.195 52.037 -0.115 0.000 0.624 144 A CB -1.460 17.542 19.000 0.004 0.000 0.822 144 A HN 0.274 nan 8.150 nan 0.000 0.444 145 V N -0.461 119.392 119.914 -0.103 0.000 2.343 145 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 145 V C 2.375 178.380 176.094 -0.148 0.000 1.051 145 V CA 2.111 64.356 62.300 -0.092 0.000 1.036 145 V CB -0.491 31.304 31.823 -0.046 0.000 0.654 145 V HN 0.635 nan 8.190 nan 0.000 0.451 146 I N -0.633 119.815 120.570 -0.203 0.000 2.500 146 I HA -0.160 4.009 4.170 -0.001 0.000 0.252 146 I C 2.502 178.378 176.117 -0.402 0.000 1.142 146 I CA 1.330 62.484 61.300 -0.244 0.000 1.451 146 I CB -0.140 37.755 38.000 -0.175 0.000 1.093 146 I HN 0.225 nan 8.210 nan 0.000 0.430 147 K N 1.073 121.113 120.400 -0.600 0.000 2.057 147 K HA -0.261 4.059 4.320 -0.001 0.000 0.206 147 K C 2.257 178.499 176.600 -0.596 0.000 1.050 147 K CA 1.505 57.333 56.287 -0.766 0.000 0.935 147 K CB -0.104 31.827 32.500 -0.949 0.000 0.715 147 K HN 0.160 nan 8.250 nan 0.000 0.439 148 K N 0.639 120.852 120.400 -0.311 0.000 2.057 148 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 148 K C 2.008 178.557 176.600 -0.084 0.000 1.049 148 K CA 1.857 58.089 56.287 -0.092 0.000 0.931 148 K CB -0.032 32.444 32.500 -0.040 0.000 0.714 148 K HN 0.066 nan 8.250 nan 0.000 0.440 149 E N 0.934 121.049 120.200 -0.142 0.000 2.106 149 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 149 E C 1.915 178.441 176.600 -0.123 0.000 0.984 149 E CA 1.321 57.658 56.400 -0.105 0.000 0.806 149 E CB -0.144 29.497 29.700 -0.098 0.000 0.750 149 E HN 0.330 nan 8.360 nan 0.000 0.458 150 M N -0.734 118.718 119.600 -0.247 0.000 2.067 150 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 150 M C 1.835 178.123 176.300 -0.019 0.000 1.069 150 M CA 1.668 56.813 55.300 -0.258 0.000 1.117 150 M CB -0.387 31.892 32.600 -0.535 0.000 1.334 150 M HN 0.218 nan 8.290 nan 0.000 0.407 151 F N 0.051 119.970 119.950 -0.052 0.000 2.087 151 F HA -0.338 4.189 4.527 -0.001 0.000 0.299 151 F C 2.798 178.561 175.800 -0.061 0.000 1.100 151 F CA 1.407 59.392 58.000 -0.026 0.000 1.226 151 F CB -0.586 38.389 39.000 -0.040 0.000 0.983 151 F HN 0.250 nan 8.300 nan 0.000 0.479 152 R N 0.798 121.363 120.500 0.109 0.000 2.112 152 R HA -0.227 4.113 4.340 -0.001 0.000 0.242 152 R C 2.169 178.385 176.300 -0.139 0.000 1.137 152 R CA 1.857 57.948 56.100 -0.015 0.000 0.944 152 R CB -0.664 29.618 30.300 -0.031 0.000 0.857 152 R HN 0.328 nan 8.270 nan 0.000 0.435 153 L N 0.016 121.110 121.223 -0.215 0.000 2.109 153 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 153 L C 2.278 178.507 176.870 -1.069 0.000 1.086 153 L CA 1.193 55.640 54.840 -0.655 0.000 0.760 153 L CB -0.473 41.231 42.059 -0.592 0.000 0.910 153 L HN 0.380 nan 8.230 nan 0.000 0.437 154 N N -0.276 118.196 118.700 -0.380 0.000 2.084 154 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 154 N C 1.945 177.379 175.510 -0.127 0.000 1.030 154 N CA 1.078 54.050 53.050 -0.132 0.000 0.849 154 N CB 0.002 38.654 38.487 0.275 0.000 1.012 154 N HN 0.324 nan 8.380 nan 0.000 0.423 155 A N 1.229 123.990 122.820 -0.099 0.000 1.873 155 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 155 A C 2.018 179.501 177.584 -0.168 0.000 1.193 155 A CA 1.810 53.778 52.037 -0.115 0.000 0.629 155 A CB -0.863 18.085 19.000 -0.086 0.000 0.826 155 A HN 0.541 nan 8.150 nan 0.000 0.447 156 E N -0.895 119.162 120.200 -0.238 0.000 2.051 156 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 156 E C 1.818 178.361 176.600 -0.094 0.000 0.991 156 E CA 1.240 57.524 56.400 -0.193 0.000 0.799 156 E CB -0.310 29.257 29.700 -0.222 0.000 0.748 156 E HN 0.727 nan 8.360 nan 0.000 0.449 157 F N -0.165 119.706 119.950 -0.132 0.000 2.216 157 F HA -0.152 4.375 4.527 -0.001 0.000 0.300 157 F C 2.568 178.269 175.800 -0.165 0.000 1.085 157 F CA 0.930 58.835 58.000 -0.157 0.000 1.326 157 F CB 0.037 38.907 39.000 -0.216 0.000 1.027 157 F HN 0.126 nan 8.300 nan 0.000 0.497 158 T N -1.795 112.753 114.554 -0.011 0.000 2.990 158 T HA 0.261 4.610 4.350 -0.001 0.000 0.250 158 T C 1.439 175.987 174.700 -0.252 0.000 1.041 158 T CA 0.876 62.875 62.100 -0.169 0.000 1.010 158 T CB 0.054 68.787 68.868 -0.225 0.000 1.003 158 T HN 0.438 nan 8.240 nan 0.000 0.499 159 G N 1.418 110.104 108.800 -0.190 0.000 2.179 159 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.260 159 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.260 159 G C 0.016 174.777 174.900 -0.232 0.000 0.977 159 G CA 0.064 45.049 45.100 -0.192 0.000 0.641 159 G HN 0.518 nan 8.290 nan 0.000 0.533 160 Q N 0.148 119.778 119.800 -0.283 0.000 2.193 160 Q HA 0.518 4.858 4.340 -0.001 0.000 0.246 160 Q C -2.507 173.383 176.000 -0.183 0.000 0.959 160 Q CA -1.747 53.880 55.803 -0.294 0.000 0.904 160 Q CB 1.084 29.552 28.738 -0.451 0.000 1.238 160 Q HN 0.217 nan 8.270 nan 0.000 0.469 161 P HA 0.181 nan 4.420 nan 0.000 0.275 161 P C 0.667 177.908 177.300 -0.099 0.000 1.228 161 P CA -0.120 62.916 63.100 -0.108 0.000 0.786 161 P CB 0.569 32.214 31.700 -0.092 0.000 0.927 162 I N 0.758 121.276 120.570 -0.087 0.000 2.194 162 I HA -0.320 3.850 4.170 -0.001 0.000 0.246 162 I C 1.719 177.750 176.117 -0.144 0.000 1.093 162 I CA 1.710 62.953 61.300 -0.096 0.000 1.355 162 I CB -0.678 37.283 38.000 -0.064 0.000 1.046 162 I HN 0.386 nan 8.210 nan 0.000 0.413 163 E N 0.692 120.825 120.200 -0.112 0.000 2.097 163 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 163 E C 2.278 178.817 176.600 -0.101 0.000 1.000 163 E CA 1.325 57.659 56.400 -0.109 0.000 0.804 163 E CB -0.254 29.402 29.700 -0.072 0.000 0.740 163 E HN 0.351 nan 8.360 nan 0.000 0.454 164 R N -0.011 120.447 120.500 -0.070 0.000 2.073 164 R HA -0.045 4.295 4.340 -0.001 0.000 0.229 164 R C 2.039 178.356 176.300 0.028 0.000 1.120 164 R CA 0.768 56.862 56.100 -0.010 0.000 0.967 164 R CB -0.051 30.246 30.300 -0.005 0.000 0.862 164 R HN 0.136 nan 8.270 nan 0.000 0.436 165 I N 1.454 122.014 120.570 -0.016 0.000 2.194 165 I HA -0.278 3.891 4.170 -0.001 0.000 0.246 165 I C 1.945 177.954 176.117 -0.180 0.000 1.093 165 I CA 1.665 62.974 61.300 0.016 0.000 1.355 165 I CB -1.029 36.978 38.000 0.013 0.000 1.046 165 I HN 0.300 nan 8.210 nan 0.000 0.413 166 E N 0.717 120.648 120.200 -0.448 0.000 2.015 166 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 166 E C 2.354 178.822 176.600 -0.219 0.000 0.991 166 E CA 1.365 57.394 56.400 -0.618 0.000 0.802 166 E CB -0.179 29.157 29.700 -0.606 0.000 0.759 166 E HN 0.463 nan 8.360 nan 0.000 0.447 167 A N 1.702 124.449 122.820 -0.120 0.000 1.917 167 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 167 A C 1.730 179.327 177.584 0.022 0.000 1.182 167 A CA 2.056 54.073 52.037 -0.034 0.000 0.633 167 A CB -0.520 18.470 19.000 -0.016 0.000 0.819 167 A HN 0.149 nan 8.150 nan 0.000 0.448 168 D N -0.444 119.995 120.400 0.065 0.000 2.183 168 D HA -0.039 4.600 4.640 -0.001 0.000 0.203 168 D C 2.270 178.655 176.300 0.141 0.000 0.969 168 D CA 1.369 55.445 54.000 0.126 0.000 0.842 168 D CB -0.236 40.704 40.800 0.233 0.000 0.957 168 D HN 0.401 nan 8.370 nan 0.000 0.484 169 S N 0.803 116.584 115.700 0.135 0.000 2.368 169 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 169 S C 1.391 176.071 174.600 0.133 0.000 1.029 169 S CA 0.898 59.206 58.200 0.179 0.000 0.988 169 S CB -0.104 63.249 63.200 0.256 0.000 0.838 169 S HN 0.211 nan 8.310 nan 0.000 0.462 170 D N 1.550 122.001 120.400 0.085 0.000 2.144 170 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 170 D C 1.952 178.302 176.300 0.083 0.000 0.984 170 D CA 0.939 54.982 54.000 0.072 0.000 0.834 170 D CB -0.265 40.561 40.800 0.043 0.000 0.955 170 D HN 0.552 nan 8.370 nan 0.000 0.465 171 R N 0.505 121.053 120.500 0.080 0.000 2.320 171 R HA 0.013 4.353 4.340 -0.001 0.000 0.211 171 R C -0.258 176.105 176.300 0.104 0.000 0.931 171 R CA 0.185 56.331 56.100 0.076 0.000 1.071 171 R CB -0.009 30.321 30.300 0.049 0.000 1.025 171 R HN -0.236 nan 8.270 nan 0.000 0.495 172 D N 1.401 121.889 120.400 0.146 0.000 2.837 172 D HA -0.200 4.439 4.640 -0.001 0.000 0.230 172 D C -0.517 175.889 176.300 0.177 0.000 1.152 172 D CA 1.005 55.123 54.000 0.195 0.000 0.736 172 D CB -0.675 40.240 40.800 0.191 0.000 1.084 172 D HN 0.515 nan 8.370 nan 0.000 0.429 173 R N 0.847 121.418 120.500 0.119 0.000 2.537 173 R HA 0.062 4.401 4.340 -0.001 0.000 0.281 173 R C 0.761 177.075 176.300 0.025 0.000 0.988 173 R CA 0.270 56.359 56.100 -0.018 0.000 1.077 173 R CB 0.288 30.504 30.300 -0.140 0.000 0.932 173 R HN 0.311 nan 8.270 nan 0.000 0.409 174 W N 4.715 125.847 121.300 -0.280 0.000 2.671 174 W HA 0.578 5.237 4.660 -0.001 0.000 0.360 174 W C -1.803 174.447 176.519 -0.450 0.000 1.128 174 W CA -1.385 55.853 57.345 -0.178 0.000 1.184 174 W CB 0.366 29.791 29.460 -0.058 0.000 1.415 174 W HN 0.342 nan 8.180 nan 0.000 0.604 175 F N 0.209 120.158 119.950 -0.002 0.000 2.601 175 F HA 0.382 4.908 4.527 -0.001 0.000 0.309 175 F C 0.575 176.346 175.800 -0.049 0.000 1.089 175 F CA -0.954 56.938 58.000 -0.179 0.000 0.940 175 F CB 1.954 40.935 39.000 -0.031 0.000 1.273 175 F HN 0.128 nan 8.300 nan 0.000 0.450 176 T N 0.989 115.556 114.554 0.021 0.000 2.882 176 T HA 0.408 4.757 4.350 -0.001 0.000 0.287 176 T C 1.214 176.006 174.700 0.153 0.000 1.014 176 T CA 0.404 62.565 62.100 0.101 0.000 1.049 176 T CB 1.426 70.286 68.868 -0.012 0.000 1.001 176 T HN 0.757 nan 8.240 nan 0.000 0.525 177 A N 2.184 125.085 122.820 0.134 0.000 1.892 177 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 177 A C 2.541 180.183 177.584 0.096 0.000 1.188 177 A CA 2.323 54.426 52.037 0.110 0.000 0.631 177 A CB -1.287 17.762 19.000 0.082 0.000 0.822 177 A HN 0.947 nan 8.150 nan 0.000 0.447 178 A N -0.308 122.557 122.820 0.075 0.000 1.883 178 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 178 A C 1.920 179.559 177.584 0.092 0.000 1.186 178 A CA 1.849 53.924 52.037 0.064 0.000 0.624 178 A CB -0.652 18.373 19.000 0.042 0.000 0.822 178 A HN 0.665 nan 8.150 nan 0.000 0.444 179 E N -0.365 119.909 120.200 0.123 0.000 2.150 179 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 179 E C 2.238 179.027 176.600 0.315 0.000 0.985 179 E CA 0.807 57.336 56.400 0.215 0.000 0.814 179 E CB -0.268 29.554 29.700 0.204 0.000 0.752 179 E HN 0.635 nan 8.360 nan 0.000 0.466 180 A N 1.228 124.207 122.820 0.265 0.000 1.898 180 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 180 A C 2.172 179.855 177.584 0.166 0.000 1.181 180 A CA 0.908 53.091 52.037 0.243 0.000 0.620 180 A CB -0.496 18.617 19.000 0.188 0.000 0.819 180 A HN 0.246 nan 8.150 nan 0.000 0.442 181 L N -0.013 121.269 121.223 0.098 0.000 2.079 181 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 181 L C 2.138 179.006 176.870 -0.004 0.000 1.081 181 L CA 2.398 57.252 54.840 0.023 0.000 0.752 181 L CB -0.492 41.574 42.059 0.012 0.000 0.896 181 L HN 0.507 nan 8.230 nan 0.000 0.433 182 E N -1.647 118.577 120.200 0.040 0.000 2.072 182 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 182 E C 2.014 178.610 176.600 -0.007 0.000 0.985 182 E CA 1.363 57.776 56.400 0.023 0.000 0.801 182 E CB -0.244 29.497 29.700 0.068 0.000 0.750 182 E HN 0.632 nan 8.360 nan 0.000 0.452 183 Y N -0.110 120.098 120.300 -0.154 0.000 2.373 183 Y HA -0.070 4.479 4.550 -0.001 0.000 0.293 183 Y C 1.344 176.957 175.900 -0.479 0.000 1.129 183 Y CA 1.543 59.447 58.100 -0.326 0.000 1.226 183 Y CB 0.504 38.638 38.460 -0.542 0.000 1.000 183 Y HN 0.143 nan 8.280 nan 0.000 0.549 184 G N -1.850 106.783 108.800 -0.277 0.000 2.154 184 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.186 184 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.186 184 G C 0.672 175.425 174.900 -0.245 0.000 1.000 184 G CA 0.052 44.984 45.100 -0.280 0.000 0.664 184 G HN 0.405 nan 8.290 nan 0.000 0.513 185 F N -0.242 119.666 119.950 -0.069 0.000 2.407 185 F HA 0.409 4.935 4.527 -0.001 0.000 0.299 185 F C 1.363 177.080 175.800 -0.139 0.000 1.097 185 F CA 1.036 58.978 58.000 -0.096 0.000 1.422 185 F CB 0.441 39.356 39.000 -0.141 0.000 1.067 185 F HN 0.148 nan 8.300 nan 0.000 0.539 186 V N -0.272 119.648 119.914 0.009 0.000 2.969 186 V HA 0.104 4.224 4.120 -0.001 0.000 0.304 186 V C -0.428 175.543 176.094 -0.205 0.000 1.192 186 V CA -0.845 61.399 62.300 -0.093 0.000 0.962 186 V CB 2.142 33.954 31.823 -0.019 0.000 1.045 186 V HN -0.078 nan 8.190 nan 0.000 0.428 187 D N 1.178 121.357 120.400 -0.369 0.000 2.240 187 D HA 0.134 4.773 4.640 -0.001 0.000 0.206 187 D C 0.159 175.971 176.300 -0.813 0.000 0.963 187 D CA 0.981 54.614 54.000 -0.611 0.000 0.863 187 D CB 0.362 40.699 40.800 -0.771 0.000 0.973 187 D HN 0.581 nan 8.370 nan 0.000 0.501 188 H N -0.563 118.379 119.070 -0.213 0.000 2.895 188 H HA 0.444 5.000 4.556 -0.001 0.000 0.373 188 H C -0.411 174.939 175.328 0.035 0.000 1.174 188 H CA -0.616 55.391 56.048 -0.068 0.000 1.144 188 H CB 2.137 31.888 29.762 -0.019 0.000 1.793 188 H HN -0.180 nan 8.280 nan 0.000 0.551 189 I N 3.648 124.336 120.570 0.196 0.000 2.339 189 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 189 I C 0.419 176.650 176.117 0.189 0.000 0.994 189 I CA -0.525 60.874 61.300 0.165 0.000 1.191 189 I CB 0.957 39.016 38.000 0.098 0.000 1.343 189 I HN 0.253 nan 8.210 nan 0.000 0.458 190 I N 3.817 124.511 120.570 0.207 0.000 2.396 190 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 190 I C 0.511 176.691 176.117 0.105 0.000 0.999 190 I CA -0.353 61.042 61.300 0.160 0.000 1.310 190 I CB 1.305 39.394 38.000 0.148 0.000 1.404 190 I HN 0.508 nan 8.210 nan 0.000 0.496 191 T N 3.395 117.993 114.554 0.074 0.000 3.535 191 T HA 0.169 4.518 4.350 -0.001 0.000 0.223 191 T C 0.892 175.617 174.700 0.042 0.000 0.933 191 T CA 0.140 62.272 62.100 0.053 0.000 1.445 191 T CB 0.045 68.936 68.868 0.038 0.000 1.286 191 T HN 0.471 nan 8.240 nan 0.000 0.436 192 R N 0.864 121.378 120.500 0.024 0.000 2.531 192 R HA 0.628 4.967 4.340 -0.001 0.000 0.273 192 R C -0.144 176.164 176.300 0.012 0.000 1.070 192 R CA -0.382 55.719 56.100 0.002 0.000 1.112 192 R CB 0.698 30.980 30.300 -0.031 0.000 1.049 192 R HN 0.463 nan 8.270 nan 0.000 0.508 193 A N 1.424 124.246 122.820 0.004 0.000 2.274 193 A HA 0.506 4.825 4.320 -0.001 0.000 0.297 193 A C -0.430 177.221 177.584 0.112 0.000 1.191 193 A CA 0.147 52.205 52.037 0.035 0.000 0.889 193 A CB 0.536 19.552 19.000 0.027 0.000 1.294 193 A HN 0.946 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.060 119.070 -0.016 0.000 2.539 194 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 194 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 194 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496