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_A 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 0.000 174.592 174.600 -0.013 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 L N 4.661 125.868 121.223 -0.026 0.000 1.990 16 L HA 0.037 4.377 4.340 0.001 0.000 0.213 16 L C 2.332 179.158 176.870 -0.073 0.000 1.072 16 L CA 3.064 57.874 54.840 -0.049 0.000 0.755 16 L CB -1.183 40.843 42.059 -0.055 0.000 0.889 16 L HN 0.926 nan 8.230 nan 0.000 0.432 17 T N -0.282 114.237 114.554 -0.058 0.000 2.635 17 T HA -0.213 4.137 4.350 0.001 0.000 0.267 17 T C 1.551 176.244 174.700 -0.013 0.000 1.040 17 T CA 1.762 63.821 62.100 -0.069 0.000 1.156 17 T CB -0.463 68.418 68.868 0.020 0.000 0.863 17 T HN 0.468 nan 8.240 nan 0.000 0.430 18 D N 0.514 120.949 120.400 0.058 0.000 2.117 18 D HA -0.065 4.575 4.640 0.001 0.000 0.197 18 D C 2.397 178.727 176.300 0.050 0.000 0.987 18 D CA 1.078 55.141 54.000 0.103 0.000 0.829 18 D CB -0.556 40.283 40.800 0.065 0.000 0.961 18 D HN 0.296 nan 8.370 nan 0.000 0.460 19 S N 0.031 115.728 115.700 -0.004 0.000 2.374 19 S HA -0.151 4.320 4.470 0.001 0.000 0.227 19 S C 2.164 176.730 174.600 -0.056 0.000 1.037 19 S CA 1.088 59.275 58.200 -0.023 0.000 1.024 19 S CB -0.266 62.913 63.200 -0.035 0.000 0.861 19 S HN 0.039 nan 8.310 nan 0.000 0.456 20 V N 0.448 120.280 119.914 -0.138 0.000 2.307 20 V HA -0.140 3.980 4.120 0.001 0.000 0.245 20 V C 2.020 177.981 176.094 -0.223 0.000 1.045 20 V CA 2.046 64.204 62.300 -0.238 0.000 1.024 20 V CB -0.915 30.667 31.823 -0.402 0.000 0.651 20 V HN 0.621 nan 8.190 nan 0.000 0.449 21 Y N 0.385 120.639 120.300 -0.077 0.000 2.224 21 Y HA -0.234 4.316 4.550 0.001 0.000 0.289 21 Y C 2.598 178.499 175.900 0.002 0.000 1.146 21 Y CA 1.748 59.817 58.100 -0.051 0.000 1.182 21 Y CB -0.156 38.271 38.460 -0.055 0.000 0.983 21 Y HN 0.305 nan 8.280 nan 0.000 0.524 22 E N -0.018 120.262 120.200 0.133 0.000 2.038 22 E HA -0.222 4.128 4.350 0.001 0.000 0.195 22 E C 2.316 178.952 176.600 0.060 0.000 1.000 22 E CA 1.032 57.483 56.400 0.085 0.000 0.803 22 E CB -0.103 29.629 29.700 0.053 0.000 0.750 22 E HN 0.353 nan 8.360 nan 0.000 0.448 23 R N 0.132 120.648 120.500 0.027 0.000 2.091 23 R HA -0.164 4.176 4.340 0.001 0.000 0.238 23 R C 2.335 178.654 176.300 0.031 0.000 1.136 23 R CA 0.843 56.951 56.100 0.013 0.000 0.959 23 R CB -0.372 29.918 30.300 -0.018 0.000 0.856 23 R HN 0.152 nan 8.270 nan 0.000 0.437 24 L N 0.695 121.946 121.223 0.046 0.000 2.201 24 L HA -0.102 4.239 4.340 0.001 0.000 0.212 24 L C 2.078 179.024 176.870 0.125 0.000 1.105 24 L CA 1.138 56.031 54.840 0.087 0.000 0.775 24 L CB -0.478 41.656 42.059 0.124 0.000 0.913 24 L HN 0.101 nan 8.230 nan 0.000 0.440 25 L N -1.392 119.907 121.223 0.127 0.000 2.141 25 L HA -0.102 4.239 4.340 0.001 0.000 0.209 25 L C 2.325 179.242 176.870 0.078 0.000 1.094 25 L CA 1.411 56.320 54.840 0.115 0.000 0.763 25 L CB -0.519 41.605 42.059 0.108 0.000 0.908 25 L HN 0.150 nan 8.230 nan 0.000 0.437 26 S N -0.451 115.286 115.700 0.061 0.000 2.507 26 S HA -0.036 4.434 4.470 0.001 0.000 0.235 26 S C 1.248 175.874 174.600 0.043 0.000 0.988 26 S CA 0.615 58.842 58.200 0.044 0.000 0.944 26 S CB -0.267 62.952 63.200 0.032 0.000 0.762 26 S HN 0.470 nan 8.310 nan 0.000 0.526 27 E N 0.927 121.159 120.200 0.053 0.000 2.451 27 E HA 0.142 4.492 4.350 0.001 0.000 0.194 27 E C -0.150 176.488 176.600 0.062 0.000 1.027 27 E CA -0.148 56.282 56.400 0.050 0.000 0.914 27 E CB 0.162 29.889 29.700 0.046 0.000 1.054 27 E HN 0.277 nan 8.360 nan 0.000 0.461 28 R N 0.104 120.645 120.500 0.067 0.000 3.516 28 R HA -0.193 4.147 4.340 0.001 0.000 0.271 28 R C -0.052 176.306 176.300 0.097 0.000 1.098 28 R CA 0.678 56.822 56.100 0.073 0.000 0.732 28 R CB -2.847 27.488 30.300 0.058 0.000 1.152 28 R HN 0.254 nan 8.270 nan 0.000 0.455 29 I N 0.828 121.474 120.570 0.126 0.000 2.474 29 I HA 0.525 4.695 4.170 0.001 0.000 0.294 29 I C 0.556 176.810 176.117 0.228 0.000 1.005 29 I CA -0.811 60.592 61.300 0.173 0.000 1.113 29 I CB 1.778 39.884 38.000 0.176 0.000 1.289 29 I HN -0.009 nan 8.210 nan 0.000 0.436 30 I N 4.953 125.639 120.570 0.193 0.000 2.769 30 I HA 0.431 4.601 4.170 0.001 0.000 0.298 30 I C -1.451 174.721 176.117 0.091 0.000 1.128 30 I CA -0.537 60.887 61.300 0.207 0.000 1.031 30 I CB 2.804 40.874 38.000 0.118 0.000 1.235 30 I HN 0.310 nan 8.210 nan 0.000 0.423 31 F N 5.341 125.345 119.950 0.091 0.000 2.507 31 F HA 0.472 4.999 4.527 0.000 0.000 0.325 31 F C -0.524 175.290 175.800 0.022 0.000 1.116 31 F CA -0.672 57.377 58.000 0.081 0.000 0.930 31 F CB 1.894 40.908 39.000 0.024 0.000 1.146 31 F HN 0.099 nan 8.300 nan 0.000 0.447 32 L N 3.384 124.712 121.223 0.175 0.000 2.313 32 L HA 0.633 4.973 4.340 0.001 0.000 0.273 32 L C 0.300 177.274 176.870 0.174 0.000 1.028 32 L CA 0.194 55.114 54.840 0.135 0.000 0.871 32 L CB 0.745 42.862 42.059 0.096 0.000 1.242 32 L HN 0.699 nan 8.230 nan 0.000 0.434 33 G N 1.949 110.843 108.800 0.156 0.000 3.519 33 G HA2 0.402 4.363 3.960 0.001 0.000 0.269 33 G HA3 0.402 4.363 3.960 0.001 0.000 0.269 33 G C 0.037 174.991 174.900 0.091 0.000 1.028 33 G CA 0.610 45.809 45.100 0.165 0.000 0.809 33 G HN 0.731 nan 8.290 nan 0.000 0.521 34 S N -1.181 114.559 115.700 0.067 0.000 2.800 34 S HA 0.488 4.958 4.470 0.001 0.000 0.293 34 S C -0.906 173.720 174.600 0.044 0.000 1.209 34 S CA -0.658 57.570 58.200 0.046 0.000 0.884 34 S CB 1.325 64.541 63.200 0.027 0.000 1.244 34 S HN 0.011 nan 8.310 nan 0.000 0.540 35 E N 0.750 120.970 120.200 0.033 0.000 2.820 35 E HA 0.141 4.491 4.350 0.001 0.000 0.251 35 E C -0.517 176.104 176.600 0.036 0.000 0.944 35 E CA 0.116 56.535 56.400 0.032 0.000 0.955 35 E CB 0.131 29.845 29.700 0.023 0.000 0.904 35 E HN 0.495 nan 8.360 nan 0.000 0.513 36 V N 7.073 127.013 119.914 0.044 0.000 2.324 36 V HA 0.027 4.147 4.120 0.001 0.000 0.244 36 V C 0.449 176.565 176.094 0.036 0.000 1.144 36 V CA -0.197 62.130 62.300 0.045 0.000 1.158 36 V CB -1.157 30.700 31.823 0.057 0.000 1.254 36 V HN 0.638 nan 8.190 nan 0.000 0.492 37 N N 2.390 121.107 118.700 0.029 0.000 2.525 37 N HA 0.268 5.008 4.740 0.001 0.000 0.288 37 N C 0.415 175.938 175.510 0.022 0.000 1.242 37 N CA -0.794 52.270 53.050 0.023 0.000 0.905 37 N CB 1.227 39.724 38.487 0.017 0.000 1.258 37 N HN 0.136 nan 8.380 nan 0.000 0.551 38 D N 0.105 120.516 120.400 0.019 0.000 2.116 38 D HA -0.211 4.429 4.640 0.001 0.000 0.193 38 D C 1.354 177.665 176.300 0.018 0.000 0.998 38 D CA 1.715 55.727 54.000 0.019 0.000 0.836 38 D CB -0.142 40.667 40.800 0.015 0.000 0.951 38 D HN 0.777 nan 8.370 nan 0.000 0.449 39 E N 0.704 120.912 120.200 0.014 0.000 2.049 39 E HA -0.154 4.197 4.350 0.001 0.000 0.198 39 E C 2.157 178.764 176.600 0.012 0.000 1.007 39 E CA 0.954 57.361 56.400 0.011 0.000 0.809 39 E CB -0.497 29.208 29.700 0.008 0.000 0.749 39 E HN 0.290 nan 8.360 nan 0.000 0.450 40 I N 0.223 120.801 120.570 0.013 0.000 2.315 40 I HA -0.249 3.922 4.170 0.001 0.000 0.248 40 I C 2.296 178.427 176.117 0.022 0.000 1.117 40 I CA 0.974 62.282 61.300 0.013 0.000 1.404 40 I CB -0.298 37.710 38.000 0.014 0.000 1.071 40 I HN 0.259 nan 8.210 nan 0.000 0.419 41 A N 0.845 123.682 122.820 0.029 0.000 1.865 41 A HA -0.249 4.071 4.320 0.001 0.000 0.217 41 A C 2.075 179.679 177.584 0.033 0.000 1.191 41 A CA 2.093 54.152 52.037 0.037 0.000 0.623 41 A CB -0.755 18.269 19.000 0.039 0.000 0.826 41 A HN 0.395 nan 8.150 nan 0.000 0.444 42 N N -0.424 118.291 118.700 0.026 0.000 2.061 42 N HA -0.176 4.564 4.740 0.001 0.000 0.193 42 N C 1.866 177.389 175.510 0.021 0.000 1.030 42 N CA 1.422 54.486 53.050 0.022 0.000 0.856 42 N CB -0.503 37.995 38.487 0.018 0.000 1.023 42 N HN 0.467 nan 8.380 nan 0.000 0.424 43 R N 0.750 121.261 120.500 0.018 0.000 2.081 43 R HA -0.029 4.312 4.340 0.001 0.000 0.235 43 R C 2.193 178.506 176.300 0.021 0.000 1.131 43 R CA 0.715 56.824 56.100 0.015 0.000 0.960 43 R CB -0.443 29.860 30.300 0.005 0.000 0.856 43 R HN 0.267 nan 8.270 nan 0.000 0.436 44 L N -0.165 121.075 121.223 0.027 0.000 2.027 44 L HA -0.245 4.096 4.340 0.001 0.000 0.206 44 L C 2.637 179.529 176.870 0.037 0.000 1.074 44 L CA 1.292 56.154 54.840 0.037 0.000 0.745 44 L CB -0.395 41.692 42.059 0.047 0.000 0.898 44 L HN 0.372 nan 8.230 nan 0.000 0.433 45 C N -0.438 118.883 119.300 0.035 0.000 2.413 45 C HA -0.216 4.245 4.460 0.001 0.000 0.276 45 C C 3.067 178.072 174.990 0.025 0.000 1.236 45 C CA 0.786 59.822 59.018 0.030 0.000 1.735 45 C CB -1.092 26.665 27.740 0.029 0.000 2.031 45 C HN 0.661 nan 8.230 nan 0.000 0.474 46 A N -0.173 122.661 122.820 0.024 0.000 1.873 46 A HA -0.317 4.003 4.320 0.001 0.000 0.218 46 A C 2.042 179.642 177.584 0.026 0.000 1.193 46 A CA 2.180 54.230 52.037 0.022 0.000 0.629 46 A CB -0.806 18.206 19.000 0.021 0.000 0.826 46 A HN 0.759 nan 8.150 nan 0.000 0.447 47 Q N -0.691 119.128 119.800 0.031 0.000 2.061 47 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 47 Q C 2.112 178.135 176.000 0.037 0.000 0.984 47 Q CA 1.767 57.593 55.803 0.039 0.000 0.846 47 Q CB -0.340 28.428 28.738 0.049 0.000 0.902 47 Q HN 0.771 nan 8.270 nan 0.000 0.421 48 I N 0.429 121.019 120.570 0.033 0.000 2.163 48 I HA -0.320 3.850 4.170 0.001 0.000 0.243 48 I C 2.191 178.320 176.117 0.020 0.000 1.085 48 I CA 1.107 62.423 61.300 0.027 0.000 1.347 48 I CB -0.317 37.696 38.000 0.021 0.000 1.044 48 I HN 0.237 nan 8.210 nan 0.000 0.408 49 L N -0.081 121.153 121.223 0.017 0.000 2.042 49 L HA -0.246 4.094 4.340 0.001 0.000 0.210 49 L C 2.595 179.474 176.870 0.016 0.000 1.076 49 L CA 1.029 55.877 54.840 0.013 0.000 0.749 49 L CB -0.540 41.527 42.059 0.012 0.000 0.893 49 L HN 0.290 nan 8.230 nan 0.000 0.432 50 L N -0.177 121.058 121.223 0.021 0.000 1.989 50 L HA -0.235 4.106 4.340 0.001 0.000 0.211 50 L C 2.332 179.216 176.870 0.023 0.000 1.071 50 L CA 1.806 56.659 54.840 0.022 0.000 0.749 50 L CB -0.549 41.527 42.059 0.027 0.000 0.890 50 L HN 0.099 nan 8.230 nan 0.000 0.431 51 L N -0.656 120.584 121.223 0.028 0.000 2.012 51 L HA -0.224 4.117 4.340 0.001 0.000 0.210 51 L C 2.682 179.565 176.870 0.022 0.000 1.073 51 L CA 1.385 56.243 54.840 0.029 0.000 0.748 51 L CB -0.971 41.110 42.059 0.037 0.000 0.891 51 L HN 0.440 nan 8.230 nan 0.000 0.431 52 A N -0.057 122.773 122.820 0.017 0.000 1.908 52 A HA -0.200 4.120 4.320 0.001 0.000 0.218 52 A C 2.493 180.083 177.584 0.011 0.000 1.181 52 A CA 1.841 53.884 52.037 0.011 0.000 0.627 52 A CB -0.678 18.325 19.000 0.006 0.000 0.818 52 A HN 0.439 nan 8.150 nan 0.000 0.445 53 A N -0.539 122.288 122.820 0.012 0.000 1.930 53 A HA -0.140 4.181 4.320 0.001 0.000 0.217 53 A C 1.920 179.511 177.584 0.012 0.000 1.175 53 A CA 1.597 53.640 52.037 0.011 0.000 0.627 53 A CB -0.447 18.560 19.000 0.011 0.000 0.815 53 A HN 0.637 nan 8.150 nan 0.000 0.443 54 E N -1.138 119.071 120.200 0.015 0.000 2.152 54 E HA -0.088 4.262 4.350 0.001 0.000 0.192 54 E C -0.358 176.250 176.600 0.014 0.000 0.983 54 E CA 0.943 57.352 56.400 0.015 0.000 0.818 54 E CB 0.215 29.927 29.700 0.019 0.000 0.758 54 E HN 0.498 nan 8.360 nan 0.000 0.467 55 D N -2.056 118.353 120.400 0.014 0.000 2.484 55 D HA 0.134 4.775 4.640 0.001 0.000 0.206 55 D C -0.639 175.668 176.300 0.012 0.000 1.322 55 D CA -0.061 53.947 54.000 0.013 0.000 0.913 55 D CB 1.164 41.973 40.800 0.015 0.000 1.559 55 D HN -0.029 nan 8.370 nan 0.000 0.565 56 A N 2.304 125.130 122.820 0.009 0.000 2.208 56 A HA 0.042 4.362 4.320 0.001 0.000 0.209 56 A C 1.759 179.347 177.584 0.006 0.000 1.161 56 A CA 1.414 53.455 52.037 0.007 0.000 0.782 56 A CB 0.048 19.050 19.000 0.004 0.000 0.816 56 A HN 0.477 nan 8.150 nan 0.000 0.477 57 S N -0.887 114.818 115.700 0.008 0.000 2.502 57 S HA 0.180 4.651 4.470 0.001 0.000 0.228 57 S C 0.831 175.438 174.600 0.011 0.000 1.061 57 S CA -0.016 58.189 58.200 0.008 0.000 0.935 57 S CB -0.163 63.041 63.200 0.007 0.000 0.809 57 S HN 0.363 nan 8.310 nan 0.000 0.510 58 K N 2.013 122.422 120.400 0.014 0.000 2.355 58 K HA 0.213 4.533 4.320 0.001 0.000 0.270 58 K C -0.710 175.905 176.600 0.024 0.000 1.003 58 K CA -0.268 56.031 56.287 0.020 0.000 0.957 58 K CB 0.274 32.787 32.500 0.021 0.000 0.939 58 K HN 0.273 nan 8.250 nan 0.000 0.482 59 D N 1.388 121.807 120.400 0.031 0.000 2.368 59 D HA 0.130 4.771 4.640 0.001 0.000 0.240 59 D C -0.061 176.267 176.300 0.046 0.000 1.169 59 D CA 0.255 54.279 54.000 0.040 0.000 0.906 59 D CB 0.537 41.370 40.800 0.055 0.000 1.187 59 D HN 0.253 nan 8.370 nan 0.000 0.435 60 I N 0.643 121.242 120.570 0.048 0.000 2.433 60 I HA 0.159 4.330 4.170 0.001 0.000 0.292 60 I C -0.170 175.993 176.117 0.075 0.000 1.001 60 I CA -0.543 60.791 61.300 0.057 0.000 1.119 60 I CB 1.676 39.702 38.000 0.043 0.000 1.289 60 I HN 0.017 nan 8.210 nan 0.000 0.438 61 S N 6.512 122.267 115.700 0.093 0.000 2.422 61 S HA 0.471 4.942 4.470 0.001 0.000 0.308 61 S C -0.625 174.004 174.600 0.048 0.000 1.097 61 S CA -0.439 57.824 58.200 0.104 0.000 1.099 61 S CB 1.094 64.355 63.200 0.102 0.000 0.976 61 S HN 0.358 nan 8.310 nan 0.000 0.471 62 L N 5.078 126.302 121.223 0.002 0.000 2.298 62 L HA 0.558 4.899 4.340 0.001 0.000 0.284 62 L C -1.724 175.054 176.870 -0.153 0.000 1.013 62 L CA -0.457 54.359 54.840 -0.039 0.000 0.824 62 L CB 0.152 42.209 42.059 -0.004 0.000 1.221 62 L HN 0.535 nan 8.230 nan 0.000 0.418 63 Y N 5.622 125.716 120.300 -0.343 0.000 2.326 63 Y HA 0.572 5.122 4.550 0.001 0.000 0.337 63 Y C -0.000 175.772 175.900 -0.213 0.000 1.023 63 Y CA -0.245 57.620 58.100 -0.391 0.000 1.143 63 Y CB 1.390 39.271 38.460 -0.964 0.000 1.183 63 Y HN 0.451 nan 8.280 nan 0.000 0.485 64 I N 3.938 124.560 120.570 0.088 0.000 2.382 64 I HA 0.277 4.448 4.170 0.001 0.000 0.286 64 I C -0.509 175.697 176.117 0.148 0.000 1.002 64 I CA -0.574 60.790 61.300 0.106 0.000 1.135 64 I CB 1.270 39.311 38.000 0.068 0.000 1.288 64 I HN 0.549 nan 8.210 nan 0.000 0.448 65 N N 4.421 123.221 118.700 0.166 0.000 2.725 65 N HA 0.248 4.989 4.740 0.001 0.000 0.248 65 N C -1.599 173.983 175.510 0.119 0.000 1.402 65 N CA -0.097 53.044 53.050 0.151 0.000 0.766 65 N CB 1.300 39.901 38.487 0.190 0.000 1.223 65 N HN 0.548 nan 8.380 nan 0.000 0.515 66 S N 1.955 117.710 115.700 0.092 0.000 2.548 66 S HA 0.581 5.051 4.470 0.001 0.000 0.276 66 S C -2.360 172.274 174.600 0.057 0.000 1.129 66 S CA -1.178 57.067 58.200 0.075 0.000 0.931 66 S CB 1.667 64.917 63.200 0.083 0.000 1.068 66 S HN 0.245 nan 8.310 nan 0.000 0.480 67 P HA 0.255 nan 4.420 nan 0.000 0.245 67 P C 1.004 178.329 177.300 0.042 0.000 1.212 67 P CA 1.072 64.187 63.100 0.025 0.000 0.774 67 P CB -0.428 31.276 31.700 0.007 0.000 0.999 68 G N -0.686 108.150 108.800 0.060 0.000 2.499 68 G HA2 0.202 4.163 3.960 0.001 0.000 0.232 68 G HA3 0.202 4.163 3.960 0.001 0.000 0.232 68 G C -0.018 174.922 174.900 0.067 0.000 1.251 68 G CA -0.144 45.002 45.100 0.077 0.000 0.917 68 G HN 0.678 nan 8.290 nan 0.000 0.580 69 G N -1.905 106.939 108.800 0.073 0.000 2.334 69 G HA2 0.539 4.499 3.960 0.001 0.000 0.249 69 G HA3 0.539 4.499 3.960 0.001 0.000 0.249 69 G C 0.323 175.255 174.900 0.054 0.000 1.327 69 G CA 1.028 46.164 45.100 0.060 0.000 0.979 69 G HN 2.420 nan 8.290 nan 0.000 0.471 70 S N -0.187 115.537 115.700 0.041 0.000 2.563 70 S HA 0.175 4.645 4.470 0.001 0.000 0.294 70 S C 1.861 176.474 174.600 0.021 0.000 1.279 70 S CA 0.402 58.625 58.200 0.039 0.000 1.069 70 S CB -0.112 63.106 63.200 0.030 0.000 0.828 70 S HN 0.637 nan 8.310 nan 0.000 0.497 71 I N 4.270 124.854 120.570 0.024 0.000 2.099 71 I HA -0.227 3.943 4.170 0.001 0.000 0.239 71 I C 2.724 178.798 176.117 -0.071 0.000 1.066 71 I CA 1.834 63.094 61.300 -0.066 0.000 1.324 71 I CB -0.735 37.208 38.000 -0.095 0.000 1.037 71 I HN 0.914 nan 8.210 nan 0.000 0.401 72 S N 1.320 117.012 115.700 -0.013 0.000 2.382 72 S HA -0.180 4.291 4.470 0.001 0.000 0.228 72 S C 2.225 176.832 174.600 0.011 0.000 1.027 72 S CA 0.946 59.143 58.200 -0.004 0.000 0.991 72 S CB -0.775 62.438 63.200 0.022 0.000 0.823 72 S HN 0.448 nan 8.310 nan 0.000 0.469 73 A N 2.219 125.050 122.820 0.018 0.000 1.883 73 A HA 0.125 4.446 4.320 0.001 0.000 0.217 73 A C 2.445 180.053 177.584 0.041 0.000 1.186 73 A CA 1.765 53.820 52.037 0.030 0.000 0.624 73 A CB -1.798 17.220 19.000 0.030 0.000 0.822 73 A HN 0.660 nan 8.150 nan 0.000 0.444 74 G N -1.423 107.392 108.800 0.024 0.000 2.422 74 G HA2 -0.150 3.810 3.960 0.001 0.000 0.218 74 G HA3 -0.150 3.810 3.960 0.001 0.000 0.218 74 G C 1.470 176.424 174.900 0.090 0.000 1.140 74 G CA 1.410 46.539 45.100 0.048 0.000 0.775 74 G HN 0.406 nan 8.290 nan 0.000 0.545 75 M N 1.213 120.830 119.600 0.027 0.000 2.254 75 M HA 0.308 4.788 4.480 0.001 0.000 0.265 75 M C 2.684 179.094 176.300 0.184 0.000 1.066 75 M CA 1.116 56.474 55.300 0.096 0.000 1.123 75 M CB -0.353 32.243 32.600 -0.006 0.000 1.388 75 M HN 0.226 nan 8.290 nan 0.000 0.425 76 A N 0.192 123.078 122.820 0.109 0.000 1.883 76 A HA -0.176 4.144 4.320 0.001 0.000 0.217 76 A C 2.165 179.811 177.584 0.103 0.000 1.186 76 A CA 2.019 54.110 52.037 0.091 0.000 0.624 76 A CB -1.109 17.926 19.000 0.059 0.000 0.822 76 A HN 0.547 nan 8.150 nan 0.000 0.444 77 I N -2.023 118.622 120.570 0.125 0.000 2.179 77 I HA -0.272 3.898 4.170 0.001 0.000 0.242 77 I C 2.491 178.705 176.117 0.163 0.000 1.088 77 I CA 1.872 63.247 61.300 0.126 0.000 1.357 77 I CB -0.542 37.538 38.000 0.134 0.000 1.051 77 I HN 0.541 nan 8.210 nan 0.000 0.409 78 Y N 2.254 122.641 120.300 0.145 0.000 2.081 78 Y HA -0.352 4.198 4.550 0.001 0.000 0.280 78 Y C 2.210 178.188 175.900 0.130 0.000 1.163 78 Y CA 1.933 60.147 58.100 0.190 0.000 1.135 78 Y CB -0.578 38.111 38.460 0.383 0.000 0.970 78 Y HN 0.183 nan 8.280 nan 0.000 0.498 79 D N -0.711 119.669 120.400 -0.034 0.000 2.158 79 D HA -0.171 4.469 4.640 0.001 0.000 0.197 79 D C 2.131 178.345 176.300 -0.143 0.000 0.995 79 D CA 2.091 56.005 54.000 -0.143 0.000 0.846 79 D CB -0.431 40.380 40.800 0.017 0.000 0.941 79 D HN 0.458 nan 8.370 nan 0.000 0.456 80 T N 0.428 114.945 114.554 -0.063 0.000 2.777 80 T HA -0.088 4.262 4.350 0.001 0.000 0.266 80 T C 2.163 176.821 174.700 -0.070 0.000 1.040 80 T CA 0.832 62.906 62.100 -0.044 0.000 1.141 80 T CB -0.138 68.729 68.868 -0.002 0.000 0.868 80 T HN 0.149 nan 8.240 nan 0.000 0.444 81 M N 0.748 120.297 119.600 -0.085 0.000 2.082 81 M HA -0.136 4.344 4.480 0.001 0.000 0.258 81 M C 2.464 178.674 176.300 -0.150 0.000 1.069 81 M CA 1.465 56.707 55.300 -0.097 0.000 1.102 81 M CB -0.796 31.758 32.600 -0.077 0.000 1.336 81 M HN 0.086 nan 8.290 nan 0.000 0.404 82 V N 0.338 120.085 119.914 -0.278 0.000 2.295 82 V HA -0.258 3.863 4.120 0.001 0.000 0.246 82 V C 2.312 178.327 176.094 -0.131 0.000 1.049 82 V CA 1.694 63.844 62.300 -0.249 0.000 1.024 82 V CB -0.699 30.890 31.823 -0.389 0.000 0.648 82 V HN 0.409 nan 8.190 nan 0.000 0.447 83 L N 1.036 122.191 121.223 -0.114 0.000 2.012 83 L HA 0.015 4.355 4.340 0.001 0.000 0.210 83 L C 1.587 178.431 176.870 -0.044 0.000 1.073 83 L CA 1.789 56.592 54.840 -0.062 0.000 0.748 83 L CB -0.778 41.253 42.059 -0.047 0.000 0.891 83 L HN 0.250 nan 8.230 nan 0.000 0.431 84 A N -0.230 122.565 122.820 -0.043 0.000 2.545 84 A HA 0.195 4.515 4.320 0.001 0.000 0.253 84 A C -1.395 176.174 177.584 -0.025 0.000 1.074 84 A CA -0.532 51.489 52.037 -0.026 0.000 0.760 84 A CB -0.517 18.471 19.000 -0.019 0.000 1.005 84 A HN 0.359 nan 8.150 nan 0.000 0.506 85 P HA -0.074 nan 4.420 nan 0.000 0.218 85 P C 0.555 177.849 177.300 -0.010 0.000 1.148 85 P CA 1.121 64.213 63.100 -0.012 0.000 0.822 85 P CB -0.388 31.308 31.700 -0.006 0.000 0.784 86 C N -1.074 118.222 119.300 -0.006 0.000 2.520 86 C HA 0.405 4.866 4.460 0.001 0.000 0.376 86 C C 0.486 175.473 174.990 -0.005 0.000 1.268 86 C CA -1.489 57.528 59.018 -0.001 0.000 2.414 86 C CB -0.326 27.418 27.740 0.007 0.000 2.521 86 C HN 0.083 nan 8.230 nan 0.000 0.618 87 D N 0.478 120.878 120.400 0.000 0.000 2.423 87 D HA 0.378 5.018 4.640 0.001 0.000 0.238 87 D C -0.287 176.013 176.300 0.001 0.000 1.142 87 D CA 0.462 54.460 54.000 -0.003 0.000 0.884 87 D CB 0.428 41.231 40.800 0.006 0.000 1.199 87 D HN 0.553 nan 8.370 nan 0.000 0.438 88 I N 1.617 122.179 120.570 -0.013 0.000 2.420 88 I HA 0.344 4.515 4.170 0.001 0.000 0.282 88 I C -0.039 176.069 176.117 -0.016 0.000 1.019 88 I CA -0.658 60.637 61.300 -0.007 0.000 1.130 88 I CB 1.554 39.543 38.000 -0.019 0.000 1.262 88 I HN 0.281 nan 8.210 nan 0.000 0.454 89 A N 4.510 127.347 122.820 0.029 0.000 2.354 89 A HA 0.732 5.052 4.320 0.001 0.000 0.269 89 A C -0.014 177.554 177.584 -0.026 0.000 1.109 89 A CA -0.036 52.019 52.037 0.029 0.000 0.800 89 A CB 0.460 19.567 19.000 0.178 0.000 1.045 89 A HN 0.592 nan 8.150 nan 0.000 0.489 90 T N 1.871 116.318 114.554 -0.178 0.000 2.841 90 T HA 0.583 4.933 4.350 0.001 0.000 0.283 90 T C -1.571 172.933 174.700 -0.326 0.000 1.000 90 T CA 0.121 62.119 62.100 -0.170 0.000 0.977 90 T CB 0.514 69.293 68.868 -0.149 0.000 0.979 90 T HN 0.402 nan 8.240 nan 0.000 0.446 91 Y N 1.070 121.241 120.300 -0.214 0.000 2.329 91 Y HA 0.578 5.128 4.550 0.001 0.000 0.328 91 Y C 0.197 176.052 175.900 -0.075 0.000 0.992 91 Y CA -1.217 56.769 58.100 -0.190 0.000 1.151 91 Y CB 1.390 39.481 38.460 -0.615 0.000 1.150 91 Y HN 0.771 nan 8.280 nan 0.000 0.450 92 A N 5.560 128.457 122.820 0.129 0.000 2.350 92 A HA 0.518 4.839 4.320 0.001 0.000 0.293 92 A C -0.207 177.488 177.584 0.184 0.000 1.231 92 A CA -0.311 51.800 52.037 0.123 0.000 0.883 92 A CB -0.090 18.959 19.000 0.080 0.000 1.133 92 A HN 0.818 nan 8.150 nan 0.000 0.533 93 M N 4.752 124.473 119.600 0.202 0.000 2.053 93 M HA 0.507 4.988 4.480 0.001 0.000 0.297 93 M C 0.697 177.109 176.300 0.187 0.000 0.921 93 M CA 0.926 56.366 55.300 0.232 0.000 0.918 93 M CB 0.590 33.381 32.600 0.318 0.000 1.499 93 M HN 1.426 nan 8.290 nan 0.000 0.422 94 G N 4.668 113.566 108.800 0.165 0.000 4.269 94 G HA2 -0.280 3.680 3.960 0.001 0.000 0.290 94 G HA3 -0.280 3.680 3.960 0.001 0.000 0.290 94 G C -0.319 174.649 174.900 0.114 0.000 1.570 94 G CA 0.396 45.575 45.100 0.133 0.000 1.072 94 G HN 0.728 nan 8.290 nan 0.000 0.681 95 M N 0.960 120.620 119.600 0.100 0.000 2.324 95 M HA 0.705 5.185 4.480 0.001 0.000 0.288 95 M C -1.264 175.077 176.300 0.068 0.000 1.097 95 M CA -0.214 55.131 55.300 0.076 0.000 0.928 95 M CB 2.083 34.712 32.600 0.049 0.000 1.648 95 M HN 1.614 nan 8.290 nan 0.000 0.460 96 A N 3.900 126.748 122.820 0.046 0.000 2.409 96 A HA 0.867 5.187 4.320 0.001 0.000 0.300 96 A C -0.975 176.614 177.584 0.009 0.000 1.273 96 A CA -0.376 51.676 52.037 0.025 0.000 0.774 96 A CB 0.556 19.552 19.000 -0.006 0.000 1.144 96 A HN 0.986 nan 8.150 nan 0.000 0.472 97 A N 1.739 124.583 122.820 0.039 0.000 2.354 97 A HA 0.895 5.215 4.320 0.001 0.000 0.321 97 A C 0.888 178.530 177.584 0.097 0.000 1.125 97 A CA 0.311 52.381 52.037 0.055 0.000 0.799 97 A CB 0.664 19.685 19.000 0.035 0.000 1.293 97 A HN 1.812 nan 8.150 nan 0.000 0.452 98 S N -0.666 115.125 115.700 0.151 0.000 4.046 98 S HA -0.255 4.215 4.470 0.001 0.000 0.572 98 S C 1.601 176.301 174.600 0.167 0.000 2.022 98 S CA 1.643 59.956 58.200 0.188 0.000 4.201 98 S CB -0.867 62.455 63.200 0.203 0.000 0.438 98 S HN 0.834 nan 8.310 nan 0.000 0.618 99 M N 1.486 121.165 119.600 0.130 0.000 2.435 99 M HA -0.057 4.424 4.480 0.001 0.000 0.262 99 M C 2.212 178.629 176.300 0.194 0.000 1.065 99 M CA 1.826 57.209 55.300 0.139 0.000 1.076 99 M CB -2.117 30.515 32.600 0.053 0.000 1.403 99 M HN 0.711 nan 8.290 nan 0.000 0.454 100 G N -0.206 108.678 108.800 0.139 0.000 2.394 100 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 100 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 100 G C 1.496 176.455 174.900 0.097 0.000 1.165 100 G CA 0.581 45.747 45.100 0.111 0.000 0.784 100 G HN 0.476 nan 8.290 nan 0.000 0.535 101 E N 0.388 120.639 120.200 0.085 0.000 2.051 101 E HA -0.171 4.179 4.350 0.001 0.000 0.192 101 E C 2.125 178.799 176.600 0.123 0.000 0.991 101 E CA 0.816 57.223 56.400 0.012 0.000 0.799 101 E CB -0.463 29.195 29.700 -0.070 0.000 0.748 101 E HN 0.337 nan 8.360 nan 0.000 0.449 102 F N 1.434 121.435 119.950 0.085 0.000 2.091 102 F HA -0.223 4.304 4.527 0.001 0.000 0.299 102 F C 2.333 178.183 175.800 0.083 0.000 1.103 102 F CA 1.718 59.809 58.000 0.152 0.000 1.228 102 F CB -0.283 38.793 39.000 0.126 0.000 0.984 102 F HN 0.001 nan 8.300 nan 0.000 0.477 103 L N -0.594 120.776 121.223 0.244 0.000 2.093 103 L HA -0.181 4.160 4.340 0.001 0.000 0.208 103 L C 2.403 179.240 176.870 -0.055 0.000 1.085 103 L CA 0.870 55.774 54.840 0.106 0.000 0.755 103 L CB -0.851 41.315 42.059 0.179 0.000 0.904 103 L HN 0.291 nan 8.230 nan 0.000 0.435 104 L N 0.665 121.871 121.223 -0.028 0.000 1.990 104 L HA -0.236 4.104 4.340 0.001 0.000 0.213 104 L C 2.622 179.399 176.870 -0.155 0.000 1.072 104 L CA 2.241 57.038 54.840 -0.072 0.000 0.755 104 L CB -0.677 41.356 42.059 -0.043 0.000 0.889 104 L HN 0.156 nan 8.230 nan 0.000 0.432 105 A N -0.778 121.951 122.820 -0.152 0.000 2.070 105 A HA 0.015 4.335 4.320 0.001 0.000 0.220 105 A C 2.240 179.410 177.584 -0.690 0.000 1.159 105 A CA 1.433 53.343 52.037 -0.211 0.000 0.656 105 A CB -1.043 17.994 19.000 0.061 0.000 0.800 105 A HN 0.623 nan 8.150 nan 0.000 0.453 106 A N -0.268 121.997 122.820 -0.924 0.000 2.238 106 A HA 0.458 4.778 4.320 0.001 0.000 0.208 106 A C 1.375 178.632 177.584 -0.544 0.000 1.177 106 A CA 0.550 51.816 52.037 -1.284 0.000 0.804 106 A CB -0.941 17.507 19.000 -0.922 0.000 0.823 106 A HN 0.691 nan 8.150 nan 0.000 0.482 107 G N -0.279 108.300 108.800 -0.369 0.000 2.614 107 G HA2 0.346 4.306 3.960 0.001 0.000 0.239 107 G HA3 0.346 4.306 3.960 0.001 0.000 0.239 107 G C 0.162 174.937 174.900 -0.208 0.000 1.240 107 G CA 0.113 45.076 45.100 -0.227 0.000 0.842 107 G HN 0.210 nan 8.290 nan 0.000 0.584 108 T N 2.561 117.033 114.554 -0.136 0.000 2.866 108 T HA 0.039 4.389 4.350 0.001 0.000 0.293 108 T C 0.764 175.387 174.700 -0.127 0.000 1.005 108 T CA 0.353 62.391 62.100 -0.104 0.000 1.162 108 T CB 0.224 69.054 68.868 -0.063 0.000 0.968 108 T HN 0.368 nan 8.240 nan 0.000 0.530 109 K N 2.478 122.812 120.400 -0.110 0.000 2.484 109 K HA 0.232 4.552 4.320 0.001 0.000 0.280 109 K C 1.505 178.039 176.600 -0.111 0.000 1.013 109 K CA 0.703 56.918 56.287 -0.121 0.000 1.029 109 K CB 0.376 32.825 32.500 -0.086 0.000 0.902 109 K HN 0.977 nan 8.250 nan 0.000 0.481 110 G N 3.000 111.708 108.800 -0.152 0.000 2.279 110 G HA2 -0.288 3.672 3.960 0.001 0.000 0.223 110 G HA3 -0.288 3.672 3.960 0.001 0.000 0.223 110 G C 0.446 175.270 174.900 -0.127 0.000 1.015 110 G CA -0.057 44.985 45.100 -0.097 0.000 0.621 110 G HN 0.554 nan 8.290 nan 0.000 0.506 111 K N 0.460 120.729 120.400 -0.219 0.000 2.896 111 K HA 0.374 4.695 4.320 0.001 0.000 0.210 111 K C 0.233 176.511 176.600 -0.537 0.000 1.116 111 K CA -0.354 55.756 56.287 -0.295 0.000 1.050 111 K CB 0.695 33.180 32.500 -0.025 0.000 0.812 111 K HN 0.218 nan 8.250 nan 0.000 0.462 112 R N 0.667 120.772 120.500 -0.658 0.000 2.295 112 R HA 0.338 4.678 4.340 0.001 0.000 0.324 112 R C -1.100 174.793 176.300 -0.679 0.000 0.968 112 R CA -0.422 55.355 56.100 -0.539 0.000 0.837 112 R CB 0.645 30.744 30.300 -0.334 0.000 1.133 112 R HN 0.033 nan 8.270 nan 0.000 0.450 113 Y N 0.531 120.632 120.300 -0.331 0.000 2.509 113 Y HA 0.714 5.264 4.550 0.001 0.000 0.341 113 Y C 0.105 175.950 175.900 -0.092 0.000 1.038 113 Y CA -1.189 56.783 58.100 -0.213 0.000 1.089 113 Y CB 2.129 40.369 38.460 -0.366 0.000 1.241 113 Y HN 0.559 nan 8.280 nan 0.000 0.468 114 A N 2.973 125.891 122.820 0.163 0.000 2.355 114 A HA 0.754 5.075 4.320 0.001 0.000 0.317 114 A C -1.140 176.552 177.584 0.180 0.000 1.094 114 A CA -0.774 51.352 52.037 0.148 0.000 0.764 114 A CB 0.777 19.839 19.000 0.103 0.000 1.230 114 A HN 0.775 nan 8.150 nan 0.000 0.448 115 L N 2.530 123.865 121.223 0.185 0.000 2.418 115 L HA 0.254 4.595 4.340 0.001 0.000 0.265 115 L C -1.429 175.505 176.870 0.107 0.000 1.143 115 L CA -1.763 53.177 54.840 0.167 0.000 0.809 115 L CB 1.054 43.231 42.059 0.197 0.000 1.124 115 L HN 0.512 nan 8.230 nan 0.000 0.456 116 P HA -0.153 nan 4.420 nan 0.000 0.217 116 P C 0.569 177.757 177.300 -0.188 0.000 1.148 116 P CA 1.606 64.634 63.100 -0.121 0.000 0.828 116 P CB 0.137 31.679 31.700 -0.262 0.000 0.783 117 H N -2.187 116.948 119.070 0.109 0.000 2.594 117 H HA 0.459 5.015 4.556 0.001 0.000 0.279 117 H C 0.670 176.072 175.328 0.123 0.000 1.042 117 H CA -0.405 55.710 56.048 0.112 0.000 1.177 117 H CB -0.132 29.685 29.762 0.092 0.000 1.524 117 H HN 0.057 nan 8.280 nan 0.000 0.537 118 A N 2.219 125.160 122.820 0.202 0.000 2.466 118 A HA 0.314 4.635 4.320 0.001 0.000 0.238 118 A C 0.596 178.292 177.584 0.185 0.000 1.074 118 A CA -0.240 51.902 52.037 0.175 0.000 0.774 118 A CB 0.178 19.270 19.000 0.153 0.000 1.015 118 A HN 0.584 nan 8.150 nan 0.000 0.498 119 R N 0.863 121.470 120.500 0.180 0.000 2.673 119 R HA 0.684 5.024 4.340 0.001 0.000 0.281 119 R C -2.101 174.302 176.300 0.172 0.000 0.991 119 R CA -0.732 55.511 56.100 0.238 0.000 0.896 119 R CB 1.004 31.526 30.300 0.370 0.000 1.201 119 R HN 0.349 nan 8.270 nan 0.000 0.457 120 I N 2.927 123.601 120.570 0.172 0.000 2.377 120 I HA 0.339 4.510 4.170 0.001 0.000 0.293 120 I C -0.429 175.782 176.117 0.157 0.000 0.987 120 I CA -0.818 60.481 61.300 -0.002 0.000 1.185 120 I CB 1.742 39.517 38.000 -0.375 0.000 1.341 120 I HN 0.402 nan 8.210 nan 0.000 0.455 121 L N 6.635 127.913 121.223 0.091 0.000 2.325 121 L HA 0.533 4.873 4.340 0.001 0.000 0.281 121 L C -0.309 176.652 176.870 0.152 0.000 1.004 121 L CA -0.464 54.486 54.840 0.183 0.000 0.823 121 L CB 1.556 43.688 42.059 0.122 0.000 1.236 121 L HN 0.564 nan 8.230 nan 0.000 0.415 122 M N 2.881 122.628 119.600 0.245 0.000 2.314 122 M HA 0.340 4.820 4.480 0.001 0.000 0.342 122 M C -0.764 175.727 176.300 0.319 0.000 1.171 122 M CA -0.260 55.204 55.300 0.273 0.000 1.098 122 M CB 1.239 34.044 32.600 0.342 0.000 1.559 122 M HN 0.442 nan 8.290 nan 0.000 0.459 123 H N 0.837 120.015 119.070 0.181 0.000 3.099 123 H HA 0.207 4.764 4.556 0.000 0.000 0.342 123 H C -1.226 174.208 175.328 0.177 0.000 1.054 123 H CA -0.754 55.386 56.048 0.153 0.000 1.328 123 H CB 1.253 31.082 29.762 0.112 0.000 1.876 123 H HN 0.578 nan 8.280 nan 0.000 0.495 124 Q N 6.182 125.843 119.800 -0.232 0.000 2.242 124 Q HA 0.196 4.536 4.340 0.001 0.000 0.284 124 Q C -2.304 173.457 176.000 -0.399 0.000 1.130 124 Q CA -0.910 54.796 55.803 -0.162 0.000 0.940 124 Q CB 0.550 29.256 28.738 -0.053 0.000 1.146 124 Q HN 0.444 nan 8.270 nan 0.000 0.388 125 P HA 0.221 nan 4.420 nan 0.000 0.286 125 P C -0.443 176.925 177.300 0.114 0.000 1.261 125 P CA -0.476 62.593 63.100 -0.052 0.000 0.821 125 P CB 0.678 32.375 31.700 -0.005 0.000 1.013 137 A N 1.375 124.196 122.820 0.002 0.000 1.940 137 A HA -0.150 4.170 4.320 0.001 0.000 0.219 137 A C 2.075 179.668 177.584 0.015 0.000 1.176 137 A CA 2.165 54.207 52.037 0.009 0.000 0.631 137 A CB -0.693 18.312 19.000 0.008 0.000 0.814 137 A HN 0.428 nan 8.150 nan 0.000 0.446 138 I N -0.088 120.489 120.570 0.012 0.000 2.179 138 I HA -0.299 3.871 4.170 0.001 0.000 0.242 138 I C 2.667 178.798 176.117 0.024 0.000 1.088 138 I CA 1.753 63.063 61.300 0.016 0.000 1.357 138 I CB -0.497 37.510 38.000 0.011 0.000 1.051 138 I HN 0.397 nan 8.210 nan 0.000 0.409 139 Q N 0.346 120.157 119.800 0.019 0.000 2.170 139 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 139 Q C 2.421 178.457 176.000 0.060 0.000 0.976 139 Q CA 1.479 57.298 55.803 0.027 0.000 0.858 139 Q CB -0.401 28.334 28.738 -0.005 0.000 0.907 139 Q HN 0.614 nan 8.270 nan 0.000 0.433 140 A N 1.559 124.409 122.820 0.051 0.000 1.858 140 A HA -0.253 4.067 4.320 0.001 0.000 0.216 140 A C 1.870 179.521 177.584 0.112 0.000 1.190 140 A CA 1.554 53.644 52.037 0.089 0.000 0.617 140 A CB -0.520 18.513 19.000 0.055 0.000 0.827 140 A HN 0.325 nan 8.150 nan 0.000 0.443 141 E N -0.353 119.887 120.200 0.066 0.000 2.065 141 E HA -0.292 4.058 4.350 0.001 0.000 0.201 141 E C 2.368 178.999 176.600 0.051 0.000 1.016 141 E CA 1.935 58.364 56.400 0.049 0.000 0.818 141 E CB -0.238 29.481 29.700 0.031 0.000 0.749 141 E HN 0.725 nan 8.360 nan 0.000 0.453 142 Q N -0.468 119.369 119.800 0.062 0.000 2.061 142 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 142 Q C 2.160 178.206 176.000 0.075 0.000 0.984 142 Q CA 1.417 57.254 55.803 0.057 0.000 0.846 142 Q CB -0.308 28.467 28.738 0.062 0.000 0.902 142 Q HN 0.278 nan 8.270 nan 0.000 0.421 143 F N 1.314 121.241 119.950 -0.038 0.000 2.102 143 F HA -0.176 4.352 4.527 0.001 0.000 0.298 143 F C 2.270 178.032 175.800 -0.063 0.000 1.105 143 F CA 1.274 59.241 58.000 -0.055 0.000 1.239 143 F CB -0.517 38.454 39.000 -0.048 0.000 0.991 143 F HN 0.014 nan 8.300 nan 0.000 0.474 144 A N -0.183 122.619 122.820 -0.031 0.000 1.883 144 A HA -0.179 4.142 4.320 0.001 0.000 0.217 144 A C 2.359 179.844 177.584 -0.166 0.000 1.186 144 A CA 2.183 54.150 52.037 -0.118 0.000 0.624 144 A CB -1.454 17.545 19.000 -0.002 0.000 0.822 144 A HN 0.278 nan 8.150 nan 0.000 0.444 145 V N -0.464 119.388 119.914 -0.104 0.000 2.343 145 V HA -0.247 3.873 4.120 0.001 0.000 0.247 145 V C 2.370 178.373 176.094 -0.151 0.000 1.051 145 V CA 2.120 64.364 62.300 -0.094 0.000 1.036 145 V CB -0.485 31.310 31.823 -0.047 0.000 0.654 145 V HN 0.639 nan 8.190 nan 0.000 0.451 146 I N -0.699 119.748 120.570 -0.204 0.000 2.617 146 I HA -0.149 4.021 4.170 0.001 0.000 0.256 146 I C 2.476 178.351 176.117 -0.402 0.000 1.167 146 I CA 1.257 62.410 61.300 -0.244 0.000 1.469 146 I CB -0.131 37.764 38.000 -0.176 0.000 1.098 146 I HN 0.228 nan 8.210 nan 0.000 0.436 147 K N 1.075 121.122 120.400 -0.589 0.000 2.025 147 K HA -0.253 4.068 4.320 0.001 0.000 0.207 147 K C 2.258 178.491 176.600 -0.613 0.000 1.049 147 K CA 1.459 57.286 56.287 -0.767 0.000 0.933 147 K CB -0.106 31.828 32.500 -0.943 0.000 0.714 147 K HN 0.138 nan 8.250 nan 0.000 0.438 148 K N 0.676 120.886 120.400 -0.317 0.000 2.063 148 K HA -0.231 4.089 4.320 0.001 0.000 0.208 148 K C 2.022 178.565 176.600 -0.095 0.000 1.048 148 K CA 1.951 58.181 56.287 -0.095 0.000 0.928 148 K CB -0.056 32.419 32.500 -0.043 0.000 0.713 148 K HN 0.072 nan 8.250 nan 0.000 0.442 149 E N 0.870 120.979 120.200 -0.151 0.000 2.110 149 E HA -0.187 4.163 4.350 0.001 0.000 0.193 149 E C 1.898 178.417 176.600 -0.135 0.000 0.988 149 E CA 1.318 57.650 56.400 -0.113 0.000 0.804 149 E CB -0.134 29.504 29.700 -0.103 0.000 0.745 149 E HN 0.339 nan 8.360 nan 0.000 0.458 150 M N -0.798 118.644 119.600 -0.263 0.000 2.077 150 M HA -0.137 4.343 4.480 0.001 0.000 0.261 150 M C 1.803 178.081 176.300 -0.037 0.000 1.070 150 M CA 1.591 56.721 55.300 -0.283 0.000 1.125 150 M CB -0.347 31.916 32.600 -0.562 0.000 1.339 150 M HN 0.209 nan 8.290 nan 0.000 0.409 151 F N 0.073 119.988 119.950 -0.058 0.000 2.087 151 F HA -0.338 4.189 4.527 0.000 0.000 0.299 151 F C 2.792 178.556 175.800 -0.061 0.000 1.100 151 F CA 1.378 59.362 58.000 -0.028 0.000 1.226 151 F CB -0.613 38.363 39.000 -0.041 0.000 0.983 151 F HN 0.239 nan 8.300 nan 0.000 0.479 152 R N 0.810 121.374 120.500 0.105 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 -0.140 0.000 1.137 152 R CA 1.842 57.933 56.100 -0.016 0.000 0.944 152 R CB -0.666 29.615 30.300 -0.032 0.000 0.857 152 R HN 0.335 nan 8.270 nan 0.000 0.435 153 L N -0.041 121.050 121.223 -0.220 0.000 2.109 153 L HA -0.138 4.203 4.340 0.001 0.000 0.207 153 L C 2.291 178.536 176.870 -1.041 0.000 1.086 153 L CA 1.233 55.678 54.840 -0.658 0.000 0.760 153 L CB -0.476 41.214 42.059 -0.616 0.000 0.910 153 L HN 0.377 nan 8.230 nan 0.000 0.437 154 N N -0.300 118.185 118.700 -0.357 0.000 2.084 154 N HA -0.215 4.525 4.740 0.001 0.000 0.190 154 N C 1.939 177.391 175.510 -0.096 0.000 1.030 154 N CA 1.062 54.054 53.050 -0.096 0.000 0.849 154 N CB 0.007 38.673 38.487 0.300 0.000 1.012 154 N HN 0.321 nan 8.380 nan 0.000 0.423 155 A N 1.198 123.969 122.820 -0.081 0.000 1.892 155 A HA -0.261 4.060 4.320 0.001 0.000 0.218 155 A C 2.019 179.510 177.584 -0.155 0.000 1.188 155 A CA 1.779 53.754 52.037 -0.103 0.000 0.631 155 A CB -0.819 18.134 19.000 -0.078 0.000 0.822 155 A HN 0.545 nan 8.150 nan 0.000 0.447 156 E N -0.853 119.212 120.200 -0.224 0.000 2.051 156 E HA -0.176 4.174 4.350 0.001 0.000 0.192 156 E C 1.822 178.372 176.600 -0.082 0.000 0.991 156 E CA 1.183 57.472 56.400 -0.184 0.000 0.799 156 E CB -0.325 29.245 29.700 -0.217 0.000 0.748 156 E HN 0.717 nan 8.360 nan 0.000 0.449 157 F N -0.045 119.828 119.950 -0.129 0.000 2.250 157 F HA -0.170 4.358 4.527 0.001 0.000 0.301 157 F C 2.563 178.262 175.800 -0.167 0.000 1.077 157 F CA 0.958 58.865 58.000 -0.156 0.000 1.348 157 F CB 0.012 38.885 39.000 -0.212 0.000 1.040 157 F HN 0.144 nan 8.300 nan 0.000 0.509 158 T N -1.815 112.732 114.554 -0.012 0.000 2.990 158 T HA 0.267 4.618 4.350 0.001 0.000 0.250 158 T C 1.408 175.951 174.700 -0.261 0.000 1.041 158 T CA 0.870 62.864 62.100 -0.177 0.000 1.010 158 T CB 0.073 68.801 68.868 -0.232 0.000 1.003 158 T HN 0.436 nan 8.240 nan 0.000 0.499 159 G N 1.442 110.126 108.800 -0.194 0.000 2.159 159 G HA2 -0.182 3.778 3.960 0.001 0.000 0.256 159 G HA3 -0.182 3.778 3.960 0.001 0.000 0.256 159 G C -0.006 174.755 174.900 -0.232 0.000 0.977 159 G CA 0.042 45.026 45.100 -0.193 0.000 0.652 159 G HN 0.518 nan 8.290 nan 0.000 0.531 160 Q N 0.075 119.709 119.800 -0.277 0.000 2.193 160 Q HA 0.524 4.864 4.340 0.001 0.000 0.246 160 Q C -2.506 173.388 176.000 -0.177 0.000 0.959 160 Q CA -1.738 53.891 55.803 -0.289 0.000 0.904 160 Q CB 1.209 29.682 28.738 -0.443 0.000 1.238 160 Q HN 0.216 nan 8.270 nan 0.000 0.469 161 P HA 0.191 nan 4.420 nan 0.000 0.275 161 P C 0.656 177.900 177.300 -0.093 0.000 1.228 161 P CA -0.133 62.905 63.100 -0.103 0.000 0.786 161 P CB 0.583 32.230 31.700 -0.088 0.000 0.927 162 I N 0.707 121.228 120.570 -0.082 0.000 2.194 162 I HA -0.315 3.855 4.170 0.001 0.000 0.246 162 I C 1.723 177.760 176.117 -0.134 0.000 1.093 162 I CA 1.696 62.944 61.300 -0.088 0.000 1.355 162 I CB -0.661 37.304 38.000 -0.058 0.000 1.046 162 I HN 0.385 nan 8.210 nan 0.000 0.413 163 E N 0.678 120.815 120.200 -0.105 0.000 2.097 163 E HA -0.246 4.105 4.350 0.001 0.000 0.196 163 E C 2.279 178.821 176.600 -0.097 0.000 1.000 163 E CA 1.307 57.645 56.400 -0.104 0.000 0.804 163 E CB -0.249 29.410 29.700 -0.069 0.000 0.740 163 E HN 0.348 nan 8.360 nan 0.000 0.454 164 R N -0.015 120.446 120.500 -0.065 0.000 2.093 164 R HA -0.032 4.309 4.340 0.001 0.000 0.224 164 R C 2.009 178.331 176.300 0.036 0.000 1.101 164 R CA 0.700 56.797 56.100 -0.005 0.000 0.979 164 R CB -0.021 30.280 30.300 0.002 0.000 0.877 164 R HN 0.138 nan 8.270 nan 0.000 0.441 165 I N 1.418 121.984 120.570 -0.006 0.000 2.208 165 I HA -0.265 3.905 4.170 0.001 0.000 0.245 165 I C 1.922 177.932 176.117 -0.178 0.000 1.097 165 I CA 1.635 62.949 61.300 0.024 0.000 1.363 165 I CB -0.987 37.028 38.000 0.025 0.000 1.051 165 I HN 0.295 nan 8.210 nan 0.000 0.413 166 E N 0.751 120.693 120.200 -0.430 0.000 2.015 166 E HA -0.156 4.195 4.350 0.001 0.000 0.191 166 E C 2.360 178.824 176.600 -0.226 0.000 0.991 166 E CA 1.326 57.357 56.400 -0.615 0.000 0.802 166 E CB -0.170 29.169 29.700 -0.601 0.000 0.759 166 E HN 0.451 nan 8.360 nan 0.000 0.447 167 A N 1.736 124.482 122.820 -0.123 0.000 1.917 167 A HA -0.268 4.053 4.320 0.001 0.000 0.219 167 A C 1.730 179.325 177.584 0.018 0.000 1.182 167 A CA 2.111 54.127 52.037 -0.036 0.000 0.633 167 A CB -0.550 18.439 19.000 -0.017 0.000 0.819 167 A HN 0.155 nan 8.150 nan 0.000 0.448 168 D N -0.504 119.932 120.400 0.060 0.000 2.183 168 D HA -0.034 4.606 4.640 0.001 0.000 0.203 168 D C 2.259 178.641 176.300 0.136 0.000 0.969 168 D CA 1.363 55.435 54.000 0.121 0.000 0.842 168 D CB -0.226 40.709 40.800 0.224 0.000 0.957 168 D HN 0.404 nan 8.370 nan 0.000 0.484 169 S N 0.762 116.539 115.700 0.128 0.000 2.383 169 S HA -0.112 4.358 4.470 0.001 0.000 0.227 169 S C 1.379 176.056 174.600 0.127 0.000 1.026 169 S CA 0.834 59.137 58.200 0.171 0.000 0.981 169 S CB -0.070 63.273 63.200 0.238 0.000 0.818 169 S HN 0.206 nan 8.310 nan 0.000 0.472 170 D N 1.670 122.117 120.400 0.078 0.000 2.117 170 D HA -0.123 4.517 4.640 0.001 0.000 0.197 170 D C 1.944 178.293 176.300 0.081 0.000 0.987 170 D CA 0.959 55.000 54.000 0.068 0.000 0.829 170 D CB -0.288 40.535 40.800 0.039 0.000 0.961 170 D HN 0.539 nan 8.370 nan 0.000 0.460 171 R N 0.648 121.194 120.500 0.077 0.000 2.319 171 R HA -0.003 4.337 4.340 0.001 0.000 0.204 171 R C -0.286 176.075 176.300 0.102 0.000 0.954 171 R CA 0.227 56.371 56.100 0.073 0.000 1.066 171 R CB -0.108 30.220 30.300 0.047 0.000 0.991 171 R HN -0.212 nan 8.270 nan 0.000 0.486 172 D N 1.436 121.923 120.400 0.144 0.000 2.811 172 D HA -0.202 4.438 4.640 0.001 0.000 0.231 172 D C -0.537 175.868 176.300 0.174 0.000 1.157 172 D CA 1.015 55.130 54.000 0.192 0.000 0.716 172 D CB -0.639 40.274 40.800 0.188 0.000 1.077 172 D HN 0.518 nan 8.370 nan 0.000 0.428 173 R N 0.881 121.450 120.500 0.116 0.000 2.537 173 R HA 0.078 4.419 4.340 0.001 0.000 0.281 173 R C 0.714 177.019 176.300 0.008 0.000 0.988 173 R CA 0.174 56.260 56.100 -0.022 0.000 1.077 173 R CB 0.308 30.524 30.300 -0.140 0.000 0.932 173 R HN 0.306 nan 8.270 nan 0.000 0.409 174 W N 4.848 125.976 121.300 -0.286 0.000 2.671 174 W HA 0.575 5.236 4.660 0.000 0.000 0.360 174 W C -1.865 174.386 176.519 -0.446 0.000 1.128 174 W CA -1.374 55.860 57.345 -0.185 0.000 1.184 174 W CB 0.424 29.846 29.460 -0.063 0.000 1.415 174 W HN 0.349 nan 8.180 nan 0.000 0.604 175 F N 0.329 120.261 119.950 -0.029 0.000 2.601 175 F HA 0.376 4.904 4.527 0.001 0.000 0.309 175 F C 0.582 176.345 175.800 -0.061 0.000 1.089 175 F CA -0.895 56.987 58.000 -0.198 0.000 0.940 175 F CB 2.070 41.043 39.000 -0.045 0.000 1.273 175 F HN 0.139 nan 8.300 nan 0.000 0.450 176 T N 0.971 115.534 114.554 0.015 0.000 2.849 176 T HA 0.410 4.760 4.350 0.001 0.000 0.284 176 T C 1.202 175.993 174.700 0.151 0.000 1.004 176 T CA 0.391 62.550 62.100 0.099 0.000 1.021 176 T CB 1.440 70.300 68.868 -0.013 0.000 1.013 176 T HN 0.751 nan 8.240 nan 0.000 0.527 177 A N 1.964 124.864 122.820 0.133 0.000 1.917 177 A HA -0.057 4.263 4.320 0.001 0.000 0.219 177 A C 2.517 180.158 177.584 0.095 0.000 1.182 177 A CA 2.250 54.352 52.037 0.109 0.000 0.633 177 A CB -1.234 17.814 19.000 0.079 0.000 0.819 177 A HN 0.929 nan 8.150 nan 0.000 0.448 178 A N -0.249 122.616 122.820 0.075 0.000 1.865 178 A HA -0.207 4.113 4.320 0.001 0.000 0.217 178 A C 1.921 179.560 177.584 0.092 0.000 1.191 178 A CA 1.775 53.851 52.037 0.064 0.000 0.623 178 A CB -0.642 18.383 19.000 0.041 0.000 0.826 178 A HN 0.649 nan 8.150 nan 0.000 0.444 179 E N -0.299 119.973 120.200 0.121 0.000 2.110 179 E HA -0.073 4.277 4.350 0.001 0.000 0.193 179 E C 2.227 179.017 176.600 0.316 0.000 0.988 179 E CA 0.882 57.409 56.400 0.213 0.000 0.804 179 E CB -0.283 29.534 29.700 0.194 0.000 0.745 179 E HN 0.627 nan 8.360 nan 0.000 0.458 180 A N 1.135 124.118 122.820 0.271 0.000 1.930 180 A HA -0.137 4.183 4.320 0.001 0.000 0.217 180 A C 2.157 179.843 177.584 0.170 0.000 1.175 180 A CA 0.880 53.066 52.037 0.248 0.000 0.627 180 A CB -0.413 18.702 19.000 0.192 0.000 0.815 180 A HN 0.242 nan 8.150 nan 0.000 0.443 181 L N -0.178 121.104 121.223 0.099 0.000 2.093 181 L HA -0.095 4.245 4.340 0.001 0.000 0.208 181 L C 2.095 178.961 176.870 -0.006 0.000 1.085 181 L CA 2.229 57.082 54.840 0.021 0.000 0.755 181 L CB -0.460 41.605 42.059 0.010 0.000 0.904 181 L HN 0.483 nan 8.230 nan 0.000 0.435 182 E N -1.495 118.728 120.200 0.039 0.000 2.072 182 E HA -0.258 4.093 4.350 0.001 0.000 0.191 182 E C 1.990 178.586 176.600 -0.007 0.000 0.985 182 E CA 1.393 57.807 56.400 0.023 0.000 0.801 182 E CB -0.250 29.492 29.700 0.070 0.000 0.750 182 E HN 0.619 nan 8.360 nan 0.000 0.452 183 Y N -0.076 120.134 120.300 -0.151 0.000 2.373 183 Y HA -0.065 4.486 4.550 0.001 0.000 0.293 183 Y C 1.310 176.917 175.900 -0.489 0.000 1.129 183 Y CA 1.510 59.416 58.100 -0.324 0.000 1.226 183 Y CB 0.498 38.638 38.460 -0.534 0.000 1.000 183 Y HN 0.151 nan 8.280 nan 0.000 0.549 184 G N -1.723 106.908 108.800 -0.283 0.000 2.143 184 G HA2 -0.270 3.690 3.960 0.001 0.000 0.175 184 G HA3 -0.270 3.690 3.960 0.001 0.000 0.175 184 G C 0.639 175.379 174.900 -0.267 0.000 1.004 184 G CA 0.059 44.984 45.100 -0.290 0.000 0.671 184 G HN 0.407 nan 8.290 nan 0.000 0.512 185 F N -0.293 119.614 119.950 -0.072 0.000 2.502 185 F HA 0.429 4.956 4.527 0.001 0.000 0.298 185 F C 1.344 177.058 175.800 -0.142 0.000 1.111 185 F CA 0.960 58.901 58.000 -0.099 0.000 1.445 185 F CB 0.473 39.389 39.000 -0.141 0.000 1.081 185 F HN 0.152 nan 8.300 nan 0.000 0.558 186 V N -0.362 119.553 119.914 0.001 0.000 3.000 186 V HA 0.093 4.213 4.120 0.001 0.000 0.300 186 V C -0.486 175.479 176.094 -0.214 0.000 1.251 186 V CA -0.862 61.377 62.300 -0.101 0.000 0.972 186 V CB 2.178 33.986 31.823 -0.026 0.000 1.065 186 V HN -0.102 nan 8.190 nan 0.000 0.431 187 D N 1.000 121.170 120.400 -0.383 0.000 2.301 187 D HA 0.152 4.792 4.640 0.001 0.000 0.206 187 D C 0.136 175.915 176.300 -0.869 0.000 0.979 187 D CA 0.933 54.554 54.000 -0.632 0.000 0.874 187 D CB 0.371 40.702 40.800 -0.781 0.000 0.968 187 D HN 0.593 nan 8.370 nan 0.000 0.510 188 H N -0.560 118.379 119.070 -0.217 0.000 2.961 188 H HA 0.428 4.984 4.556 0.001 0.000 0.371 188 H C -0.419 174.927 175.328 0.030 0.000 1.190 188 H CA -0.612 55.392 56.048 -0.073 0.000 1.138 188 H CB 2.049 31.796 29.762 -0.026 0.000 1.816 188 H HN -0.186 nan 8.280 nan 0.000 0.551 189 I N 3.695 124.379 120.570 0.189 0.000 2.321 189 I HA 0.230 4.401 4.170 0.001 0.000 0.291 189 I C 0.449 176.680 176.117 0.191 0.000 0.998 189 I CA -0.510 60.888 61.300 0.163 0.000 1.227 189 I CB 0.862 38.919 38.000 0.095 0.000 1.368 189 I HN 0.251 nan 8.210 nan 0.000 0.466 190 I N 3.762 124.459 120.570 0.212 0.000 2.428 190 I HA 0.418 4.589 4.170 0.001 0.000 0.296 190 I C 0.524 176.705 176.117 0.107 0.000 0.985 190 I CA -0.375 61.024 61.300 0.165 0.000 1.260 190 I CB 1.347 39.438 38.000 0.152 0.000 1.389 190 I HN 0.500 nan 8.210 nan 0.000 0.484 191 T N 3.102 117.701 114.554 0.076 0.000 3.535 191 T HA 0.174 4.524 4.350 0.001 0.000 0.223 191 T C 0.904 175.630 174.700 0.043 0.000 0.933 191 T CA 0.137 62.269 62.100 0.054 0.000 1.445 191 T CB 0.052 68.944 68.868 0.039 0.000 1.286 191 T HN 0.465 nan 8.240 nan 0.000 0.436 192 R N 0.808 121.322 120.500 0.025 0.000 2.531 192 R HA 0.632 4.973 4.340 0.001 0.000 0.273 192 R C -0.225 176.080 176.300 0.009 0.000 1.070 192 R CA -0.372 55.728 56.100 0.001 0.000 1.112 192 R CB 0.667 30.947 30.300 -0.032 0.000 1.049 192 R HN 0.456 nan 8.270 nan 0.000 0.508 193 A N 1.229 124.047 122.820 -0.002 0.000 2.239 193 A HA 0.542 4.862 4.320 0.001 0.000 0.303 193 A C -0.510 177.135 177.584 0.102 0.000 1.114 193 A CA 0.079 52.134 52.037 0.029 0.000 0.871 193 A CB 0.649 19.664 19.000 0.024 0.000 1.201 193 A HN 0.945 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.060 119.070 -0.017 0.000 2.539 194 H HA 0.000 4.556 4.556 0.001 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