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 2ce3_1_C DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 0.000 174.597 174.600 -0.005 0.000 1.055 15 S CA 0.000 58.201 58.200 0.001 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 L N 2.299 123.511 121.223 -0.018 0.000 2.011 16 L HA -0.111 4.227 4.340 -0.003 0.000 0.225 16 L C 2.461 179.299 176.870 -0.052 0.000 1.084 16 L CA 3.221 58.038 54.840 -0.039 0.000 0.791 16 L CB -1.546 40.485 42.059 -0.046 0.000 0.898 16 L HN 1.012 nan 8.230 nan 0.000 0.440 17 T N -0.484 114.051 114.554 -0.032 0.000 2.597 17 T HA -0.232 4.116 4.350 -0.003 0.000 0.267 17 T C 1.552 176.290 174.700 0.063 0.000 1.053 17 T CA 1.740 63.829 62.100 -0.019 0.000 1.165 17 T CB -0.564 68.347 68.868 0.070 0.000 0.863 17 T HN 0.453 nan 8.240 nan 0.000 0.427 18 D N 0.507 120.976 120.400 0.114 0.000 2.149 18 D HA -0.068 4.570 4.640 -0.003 0.000 0.198 18 D C 2.376 178.726 176.300 0.084 0.000 0.990 18 D CA 0.962 55.050 54.000 0.146 0.000 0.839 18 D CB -0.535 40.310 40.800 0.076 0.000 0.948 18 D HN 0.282 nan 8.370 nan 0.000 0.460 19 S N 0.052 115.761 115.700 0.015 0.000 2.370 19 S HA -0.152 4.316 4.470 -0.003 0.000 0.226 19 S C 2.184 176.754 174.600 -0.050 0.000 1.033 19 S CA 1.547 59.739 58.200 -0.014 0.000 1.011 19 S CB -0.237 62.945 63.200 -0.029 0.000 0.852 19 S HN 0.235 nan 8.310 nan 0.000 0.457 20 V N -0.595 119.241 119.914 -0.131 0.000 2.453 20 V HA -0.056 4.062 4.120 -0.003 0.000 0.247 20 V C 1.821 177.767 176.094 -0.246 0.000 1.048 20 V CA 1.602 63.763 62.300 -0.232 0.000 1.049 20 V CB -1.302 30.312 31.823 -0.350 0.000 0.672 20 V HN 0.633 nan 8.190 nan 0.000 0.457 21 Y N 0.686 120.929 120.300 -0.095 0.000 2.163 21 Y HA -0.090 4.458 4.550 -0.004 0.000 0.288 21 Y C 2.958 178.840 175.900 -0.030 0.000 1.136 21 Y CA 2.023 60.074 58.100 -0.082 0.000 1.147 21 Y CB -0.226 38.186 38.460 -0.081 0.000 0.987 21 Y HN 0.236 nan 8.280 nan 0.000 0.509 22 E N 0.831 121.104 120.200 0.121 0.000 2.070 22 E HA -0.250 4.098 4.350 -0.003 0.000 0.197 22 E C 2.212 178.837 176.600 0.042 0.000 1.004 22 E CA 1.373 57.816 56.400 0.072 0.000 0.805 22 E CB -0.125 29.602 29.700 0.046 0.000 0.744 22 E HN 0.440 nan 8.360 nan 0.000 0.451 23 R N -0.081 120.425 120.500 0.010 0.000 2.073 23 R HA -0.089 4.249 4.340 -0.003 0.000 0.234 23 R C 2.713 179.016 176.300 0.005 0.000 1.134 23 R CA 1.164 57.260 56.100 -0.006 0.000 0.952 23 R CB -0.302 29.976 30.300 -0.036 0.000 0.850 23 R HN 0.192 nan 8.270 nan 0.000 0.433 24 L N 0.285 121.510 121.223 0.004 0.000 2.083 24 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 24 L C 2.313 179.233 176.870 0.083 0.000 1.083 24 L CA 0.762 55.624 54.840 0.037 0.000 0.752 24 L CB -0.303 41.786 42.059 0.051 0.000 0.899 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 L N -1.020 120.262 121.223 0.099 0.000 2.261 25 L HA -0.187 4.151 4.340 -0.003 0.000 0.216 25 L C 2.371 179.282 176.870 0.067 0.000 1.114 25 L CA 1.403 56.302 54.840 0.098 0.000 0.777 25 L CB -0.215 41.901 42.059 0.096 0.000 0.910 25 L HN 0.087 nan 8.230 nan 0.000 0.440 26 S N -0.731 114.999 115.700 0.049 0.000 2.522 26 S HA 0.006 4.474 4.470 -0.003 0.000 0.227 26 S C 1.219 175.839 174.600 0.034 0.000 0.986 26 S CA 0.549 58.770 58.200 0.035 0.000 0.929 26 S CB -0.160 63.054 63.200 0.023 0.000 0.769 26 S HN 0.494 nan 8.310 nan 0.000 0.529 27 E N 0.862 121.087 120.200 0.041 0.000 2.451 27 E HA 0.202 4.550 4.350 -0.003 0.000 0.194 27 E C -0.217 176.419 176.600 0.060 0.000 1.027 27 E CA -0.157 56.268 56.400 0.042 0.000 0.914 27 E CB 0.069 29.789 29.700 0.032 0.000 1.054 27 E HN 0.360 nan 8.360 nan 0.000 0.461 28 R N 0.496 121.037 120.500 0.069 0.000 3.423 28 R HA -0.150 4.188 4.340 -0.003 0.000 0.271 28 R C -0.329 176.038 176.300 0.111 0.000 1.093 28 R CA 0.528 56.675 56.100 0.079 0.000 0.730 28 R CB -2.191 28.146 30.300 0.063 0.000 1.190 28 R HN 0.206 nan 8.270 nan 0.000 0.437 29 I N 2.003 122.658 120.570 0.142 0.000 2.410 29 I HA 0.466 4.634 4.170 -0.003 0.000 0.286 29 I C 0.689 176.972 176.117 0.277 0.000 1.009 29 I CA -1.027 60.403 61.300 0.216 0.000 1.111 29 I CB 1.366 39.497 38.000 0.219 0.000 1.262 29 I HN 0.109 nan 8.210 nan 0.000 0.443 30 I N 1.419 122.161 120.570 0.287 0.000 2.846 30 I HA 0.639 4.807 4.170 -0.003 0.000 0.307 30 I C -1.570 174.775 176.117 0.381 0.000 1.053 30 I CA -0.760 60.727 61.300 0.310 0.000 1.050 30 I CB 2.491 40.600 38.000 0.182 0.000 1.239 30 I HN 0.217 nan 8.210 nan 0.000 0.439 31 F N 3.395 123.429 119.950 0.141 0.000 2.520 31 F HA 0.562 5.088 4.527 -0.002 0.000 0.322 31 F C -0.624 175.220 175.800 0.073 0.000 1.103 31 F CA -0.792 57.295 58.000 0.146 0.000 0.926 31 F CB 2.126 41.220 39.000 0.157 0.000 1.154 31 F HN 0.322 nan 8.300 nan 0.000 0.453 32 L N 3.578 124.906 121.223 0.174 0.000 2.313 32 L HA 0.608 4.946 4.340 -0.003 0.000 0.273 32 L C 0.258 177.234 176.870 0.176 0.000 1.028 32 L CA 0.122 55.046 54.840 0.140 0.000 0.871 32 L CB 0.693 42.807 42.059 0.092 0.000 1.242 32 L HN 0.682 nan 8.230 nan 0.000 0.434 33 G N 1.929 110.848 108.800 0.199 0.000 3.735 33 G HA2 0.360 4.318 3.960 -0.003 0.000 0.283 33 G HA3 0.360 4.318 3.960 -0.003 0.000 0.283 33 G C 0.097 175.070 174.900 0.121 0.000 1.007 33 G CA 0.599 45.830 45.100 0.218 0.000 0.821 33 G HN 0.716 nan 8.290 nan 0.000 0.505 34 S N -1.165 114.586 115.700 0.085 0.000 2.819 34 S HA 0.538 5.006 4.470 -0.003 0.000 0.299 34 S C -1.059 173.572 174.600 0.052 0.000 1.192 34 S CA -0.641 57.593 58.200 0.057 0.000 0.847 34 S CB 1.649 64.870 63.200 0.036 0.000 1.224 34 S HN 0.040 nan 8.310 nan 0.000 0.537 35 E N 0.696 120.920 120.200 0.040 0.000 2.384 35 E HA 0.379 4.727 4.350 -0.003 0.000 0.266 35 E C -0.702 175.924 176.600 0.043 0.000 1.012 35 E CA -0.517 55.907 56.400 0.040 0.000 0.901 35 E CB 0.716 30.434 29.700 0.030 0.000 0.967 35 E HN 0.476 nan 8.360 nan 0.000 0.435 36 V N 5.806 125.751 119.914 0.051 0.000 2.485 36 V HA 0.038 4.156 4.120 -0.003 0.000 0.287 36 V C 0.210 176.330 176.094 0.043 0.000 1.022 36 V CA 0.115 62.447 62.300 0.053 0.000 1.067 36 V CB -0.238 31.624 31.823 0.065 0.000 0.967 36 V HN 0.749 nan 8.190 nan 0.000 0.479 37 N N 2.582 121.305 118.700 0.038 0.000 3.316 37 N HA 0.326 5.064 4.740 -0.003 0.000 0.300 37 N C 0.154 175.683 175.510 0.030 0.000 1.567 37 N CA -0.873 52.196 53.050 0.032 0.000 0.821 37 N CB 0.596 39.098 38.487 0.025 0.000 1.748 37 N HN 0.170 nan 8.380 nan 0.000 0.603 38 D N -0.131 120.285 120.400 0.026 0.000 2.117 38 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 38 D C 1.120 177.433 176.300 0.022 0.000 0.987 38 D CA 1.192 55.207 54.000 0.025 0.000 0.829 38 D CB 0.097 40.909 40.800 0.021 0.000 0.961 38 D HN 0.518 nan 8.370 nan 0.000 0.460 39 E N 0.283 120.493 120.200 0.017 0.000 2.023 39 E HA -0.152 4.196 4.350 -0.003 0.000 0.196 39 E C 2.304 178.913 176.600 0.014 0.000 1.003 39 E CA 0.585 56.992 56.400 0.013 0.000 0.809 39 E CB -0.221 29.484 29.700 0.008 0.000 0.755 39 E HN 0.215 nan 8.360 nan 0.000 0.449 40 I N 1.415 121.994 120.570 0.016 0.000 2.163 40 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 40 I C 2.450 178.584 176.117 0.029 0.000 1.085 40 I CA 1.420 62.731 61.300 0.019 0.000 1.347 40 I CB -1.035 36.980 38.000 0.024 0.000 1.044 40 I HN 0.018 nan 8.210 nan 0.000 0.408 41 A N 0.645 123.486 122.820 0.036 0.000 1.873 41 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 41 A C 2.166 179.773 177.584 0.038 0.000 1.193 41 A CA 2.278 54.342 52.037 0.045 0.000 0.629 41 A CB -0.965 18.064 19.000 0.048 0.000 0.826 41 A HN 0.489 nan 8.150 nan 0.000 0.447 42 N N -0.067 118.651 118.700 0.029 0.000 2.061 42 N HA -0.185 4.553 4.740 -0.003 0.000 0.193 42 N C 1.783 177.306 175.510 0.022 0.000 1.030 42 N CA 1.752 54.816 53.050 0.024 0.000 0.856 42 N CB -0.531 37.967 38.487 0.019 0.000 1.023 42 N HN 0.572 nan 8.380 nan 0.000 0.424 43 R N 0.092 120.602 120.500 0.017 0.000 2.096 43 R HA -0.043 4.295 4.340 -0.003 0.000 0.235 43 R C 2.100 178.412 176.300 0.021 0.000 1.127 43 R CA 0.707 56.814 56.100 0.012 0.000 0.968 43 R CB -0.372 29.927 30.300 -0.002 0.000 0.861 43 R HN 0.135 nan 8.270 nan 0.000 0.440 44 L N 0.062 121.303 121.223 0.030 0.000 2.068 44 L HA -0.127 4.211 4.340 -0.003 0.000 0.204 44 L C 2.228 179.123 176.870 0.041 0.000 1.076 44 L CA 1.466 56.331 54.840 0.042 0.000 0.753 44 L CB -0.269 41.822 42.059 0.053 0.000 0.910 44 L HN 0.219 nan 8.230 nan 0.000 0.439 45 C N -0.812 118.511 119.300 0.038 0.000 2.413 45 C HA -0.199 4.259 4.460 -0.003 0.000 0.276 45 C C 2.981 177.987 174.990 0.027 0.000 1.236 45 C CA 0.576 59.614 59.018 0.033 0.000 1.735 45 C CB -1.599 26.160 27.740 0.032 0.000 2.031 45 C HN 0.687 nan 8.230 nan 0.000 0.474 46 A N 0.311 123.147 122.820 0.025 0.000 1.869 46 A HA -0.323 3.995 4.320 -0.003 0.000 0.218 46 A C 2.061 179.661 177.584 0.026 0.000 1.203 46 A CA 2.240 54.291 52.037 0.023 0.000 0.638 46 A CB -0.881 18.131 19.000 0.020 0.000 0.831 46 A HN 0.753 nan 8.150 nan 0.000 0.450 47 Q N -0.747 119.072 119.800 0.032 0.000 2.096 47 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 47 Q C 2.094 178.118 176.000 0.040 0.000 0.982 47 Q CA 1.758 57.585 55.803 0.040 0.000 0.850 47 Q CB -0.384 28.385 28.738 0.052 0.000 0.901 47 Q HN 0.782 nan 8.270 nan 0.000 0.422 48 I N 0.180 120.772 120.570 0.037 0.000 2.226 48 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 48 I C 1.857 177.987 176.117 0.021 0.000 1.100 48 I CA 0.609 61.927 61.300 0.030 0.000 1.374 48 I CB -0.213 37.802 38.000 0.024 0.000 1.057 48 I HN 0.225 nan 8.210 nan 0.000 0.413 49 L N -0.109 121.125 121.223 0.019 0.000 2.083 49 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 49 L C 2.403 179.283 176.870 0.017 0.000 1.083 49 L CA 1.649 56.498 54.840 0.015 0.000 0.752 49 L CB -1.389 40.678 42.059 0.014 0.000 0.899 49 L HN 0.268 nan 8.230 nan 0.000 0.433 50 L N -0.536 120.699 121.223 0.021 0.000 1.976 50 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 50 L C 2.452 179.336 176.870 0.024 0.000 1.071 50 L CA 1.689 56.542 54.840 0.023 0.000 0.746 50 L CB -0.676 41.399 42.059 0.027 0.000 0.890 50 L HN 0.125 nan 8.230 nan 0.000 0.432 51 L N -0.698 120.542 121.223 0.029 0.000 2.012 51 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 51 L C 2.683 179.567 176.870 0.023 0.000 1.073 51 L CA 1.348 56.206 54.840 0.030 0.000 0.748 51 L CB -1.109 40.973 42.059 0.039 0.000 0.891 51 L HN 0.397 nan 8.230 nan 0.000 0.431 52 A N 0.190 123.021 122.820 0.019 0.000 1.892 52 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 52 A C 2.536 180.126 177.584 0.011 0.000 1.188 52 A CA 2.080 54.125 52.037 0.012 0.000 0.631 52 A CB -0.780 18.224 19.000 0.007 0.000 0.822 52 A HN 0.436 nan 8.150 nan 0.000 0.447 53 A N -0.572 122.255 122.820 0.012 0.000 1.902 53 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 53 A C 1.947 179.538 177.584 0.012 0.000 1.181 53 A CA 1.625 53.669 52.037 0.011 0.000 0.623 53 A CB -0.525 18.482 19.000 0.012 0.000 0.818 53 A HN 0.642 nan 8.150 nan 0.000 0.443 54 E N -1.098 119.111 120.200 0.015 0.000 2.077 54 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 54 E C -0.264 176.344 176.600 0.015 0.000 0.989 54 E CA 1.136 57.545 56.400 0.016 0.000 0.800 54 E CB 0.134 29.846 29.700 0.019 0.000 0.746 54 E HN 0.518 nan 8.360 nan 0.000 0.452 55 D N -2.298 118.111 120.400 0.015 0.000 2.548 55 D HA 0.156 4.794 4.640 -0.003 0.000 0.214 55 D C -0.481 175.827 176.300 0.013 0.000 1.345 55 D CA -0.027 53.981 54.000 0.014 0.000 0.945 55 D CB 1.202 42.012 40.800 0.016 0.000 1.499 55 D HN -0.030 nan 8.370 nan 0.000 0.579 56 A N 2.267 125.094 122.820 0.010 0.000 2.119 56 A HA -0.010 4.308 4.320 -0.003 0.000 0.216 56 A C 1.713 179.302 177.584 0.008 0.000 1.152 56 A CA 1.585 53.627 52.037 0.008 0.000 0.708 56 A CB 0.012 19.015 19.000 0.005 0.000 0.805 56 A HN 0.488 nan 8.150 nan 0.000 0.460 57 S N -1.527 114.179 115.700 0.010 0.000 2.505 57 S HA 0.238 4.706 4.470 -0.003 0.000 0.216 57 S C 0.675 175.283 174.600 0.014 0.000 1.018 57 S CA -0.223 57.983 58.200 0.010 0.000 0.911 57 S CB 0.008 63.214 63.200 0.009 0.000 0.818 57 S HN 0.377 nan 8.310 nan 0.000 0.497 58 K N 1.751 122.162 120.400 0.017 0.000 2.144 58 K HA 0.298 4.616 4.320 -0.003 0.000 0.270 58 K C -0.932 175.685 176.600 0.027 0.000 1.005 58 K CA -0.539 55.762 56.287 0.023 0.000 0.932 58 K CB 0.521 33.036 32.500 0.024 0.000 1.021 58 K HN 0.183 nan 8.250 nan 0.000 0.462 59 D N 1.509 121.929 120.400 0.034 0.000 2.378 59 D HA 0.124 4.762 4.640 -0.003 0.000 0.238 59 D C -0.105 176.225 176.300 0.051 0.000 1.180 59 D CA 0.329 54.354 54.000 0.042 0.000 0.895 59 D CB 0.537 41.370 40.800 0.054 0.000 1.192 59 D HN 0.250 nan 8.370 nan 0.000 0.438 60 I N 0.465 121.067 120.570 0.054 0.000 2.530 60 I HA 0.216 4.384 4.170 -0.003 0.000 0.297 60 I C -0.231 175.939 176.117 0.088 0.000 1.011 60 I CA -0.582 60.758 61.300 0.067 0.000 1.107 60 I CB 1.768 39.800 38.000 0.053 0.000 1.285 60 I HN 0.055 nan 8.210 nan 0.000 0.436 61 S N 6.133 121.900 115.700 0.112 0.000 2.474 61 S HA 0.469 4.937 4.470 -0.003 0.000 0.321 61 S C -0.671 173.984 174.600 0.093 0.000 1.080 61 S CA -0.437 57.839 58.200 0.127 0.000 1.106 61 S CB 1.230 64.504 63.200 0.124 0.000 0.984 61 S HN 0.369 nan 8.310 nan 0.000 0.464 62 L N 5.117 126.365 121.223 0.042 0.000 2.277 62 L HA 0.530 4.868 4.340 -0.003 0.000 0.284 62 L C -1.602 175.209 176.870 -0.098 0.000 1.028 62 L CA -0.378 54.472 54.840 0.018 0.000 0.835 62 L CB -0.176 41.897 42.059 0.024 0.000 1.215 62 L HN 0.535 nan 8.230 nan 0.000 0.425 63 Y N 5.355 125.521 120.300 -0.222 0.000 2.308 63 Y HA 0.553 5.101 4.550 -0.003 0.000 0.329 63 Y C 0.104 175.783 175.900 -0.369 0.000 1.111 63 Y CA -0.117 57.738 58.100 -0.408 0.000 1.179 63 Y CB 1.284 39.128 38.460 -1.026 0.000 1.201 63 Y HN 0.443 nan 8.280 nan 0.000 0.483 64 I N 3.660 124.206 120.570 -0.039 0.000 2.418 64 I HA 0.260 4.428 4.170 -0.003 0.000 0.287 64 I C -0.716 175.437 176.117 0.060 0.000 1.008 64 I CA -0.618 60.691 61.300 0.015 0.000 1.104 64 I CB 1.415 39.433 38.000 0.029 0.000 1.264 64 I HN 0.544 nan 8.210 nan 0.000 0.438 65 N N 4.579 123.335 118.700 0.093 0.000 2.690 65 N HA 0.334 5.072 4.740 -0.003 0.000 0.255 65 N C -1.642 173.929 175.510 0.102 0.000 1.195 65 N CA -0.142 52.975 53.050 0.112 0.000 0.790 65 N CB 1.413 39.995 38.487 0.158 0.000 1.216 65 N HN 0.546 nan 8.380 nan 0.000 0.528 66 S N 2.850 118.596 115.700 0.076 0.000 2.566 66 S HA 0.536 5.004 4.470 -0.003 0.000 0.273 66 S C -2.472 172.159 174.600 0.051 0.000 1.157 66 S CA -1.024 57.216 58.200 0.068 0.000 0.938 66 S CB 1.646 64.891 63.200 0.075 0.000 1.087 66 S HN 0.279 nan 8.310 nan 0.000 0.474 67 P HA 0.252 nan 4.420 nan 0.000 0.245 67 P C 1.105 178.427 177.300 0.036 0.000 1.212 67 P CA 1.193 64.306 63.100 0.021 0.000 0.774 67 P CB -0.404 31.298 31.700 0.005 0.000 0.999 68 G N -0.386 108.448 108.800 0.056 0.000 2.554 68 G HA2 0.169 4.127 3.960 -0.003 0.000 0.253 68 G HA3 0.169 4.127 3.960 -0.003 0.000 0.253 68 G C 0.156 175.096 174.900 0.067 0.000 1.172 68 G CA 0.016 45.160 45.100 0.074 0.000 0.950 68 G HN 0.719 nan 8.290 nan 0.000 0.557 69 G N -1.801 107.045 108.800 0.076 0.000 2.331 69 G HA2 0.426 4.384 3.960 -0.003 0.000 0.479 69 G HA3 0.426 4.384 3.960 -0.003 0.000 0.479 69 G C 0.518 175.458 174.900 0.068 0.000 1.262 69 G CA 1.129 46.270 45.100 0.068 0.000 1.029 69 G HN 2.484 nan 8.290 nan 0.000 0.487 70 S N -0.437 115.298 115.700 0.059 0.000 3.332 70 S HA -0.022 4.446 4.470 -0.003 0.000 0.395 70 S C 1.994 176.616 174.600 0.038 0.000 1.180 70 S CA 0.761 58.996 58.200 0.059 0.000 0.985 70 S CB -0.435 62.794 63.200 0.047 0.000 0.694 70 S HN 0.945 nan 8.310 nan 0.000 0.502 71 I N 4.598 125.188 120.570 0.034 0.000 2.315 71 I HA -0.160 4.008 4.170 -0.003 0.000 0.248 71 I C 2.514 178.593 176.117 -0.064 0.000 1.117 71 I CA 1.263 62.525 61.300 -0.064 0.000 1.404 71 I CB -0.759 37.161 38.000 -0.133 0.000 1.071 71 I HN 0.667 nan 8.210 nan 0.000 0.419 72 S N 1.405 117.100 115.700 -0.008 0.000 2.359 72 S HA -0.208 4.260 4.470 -0.003 0.000 0.224 72 S C 2.342 176.954 174.600 0.020 0.000 1.035 72 S CA 1.375 59.578 58.200 0.005 0.000 1.018 72 S CB -0.557 62.659 63.200 0.028 0.000 0.876 72 S HN 0.546 nan 8.310 nan 0.000 0.448 73 A N 1.861 124.699 122.820 0.029 0.000 1.865 73 A HA 0.023 4.341 4.320 -0.003 0.000 0.217 73 A C 2.408 180.027 177.584 0.058 0.000 1.191 73 A CA 1.855 53.917 52.037 0.042 0.000 0.623 73 A CB -1.587 17.439 19.000 0.043 0.000 0.826 73 A HN 0.541 nan 8.150 nan 0.000 0.444 74 G N -1.498 107.330 108.800 0.047 0.000 2.422 74 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.218 74 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.218 74 G C 1.463 176.445 174.900 0.137 0.000 1.140 74 G CA 1.419 46.570 45.100 0.085 0.000 0.775 74 G HN 0.378 nan 8.290 nan 0.000 0.545 75 M N 1.240 120.879 119.600 0.064 0.000 2.175 75 M HA 0.275 4.753 4.480 -0.003 0.000 0.264 75 M C 2.692 179.109 176.300 0.196 0.000 1.063 75 M CA 1.063 56.446 55.300 0.138 0.000 1.119 75 M CB -0.417 32.198 32.600 0.024 0.000 1.377 75 M HN 0.239 nan 8.290 nan 0.000 0.415 76 A N -0.029 122.863 122.820 0.120 0.000 1.877 76 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 76 A C 2.181 179.832 177.584 0.111 0.000 1.186 76 A CA 1.738 53.835 52.037 0.100 0.000 0.620 76 A CB -1.010 18.029 19.000 0.066 0.000 0.822 76 A HN 0.516 nan 8.150 nan 0.000 0.443 77 I N -1.802 118.847 120.570 0.131 0.000 2.127 77 I HA -0.314 3.854 4.170 -0.003 0.000 0.241 77 I C 2.526 178.740 176.117 0.163 0.000 1.075 77 I CA 2.163 63.543 61.300 0.133 0.000 1.334 77 I CB -0.557 37.530 38.000 0.146 0.000 1.040 77 I HN 0.576 nan 8.210 nan 0.000 0.405 78 Y N 2.100 122.492 120.300 0.153 0.000 2.128 78 Y HA -0.325 4.223 4.550 -0.004 0.000 0.284 78 Y C 2.137 178.116 175.900 0.133 0.000 1.154 78 Y CA 1.917 60.129 58.100 0.187 0.000 1.149 78 Y CB -0.510 38.187 38.460 0.393 0.000 0.976 78 Y HN 0.173 nan 8.280 nan 0.000 0.505 79 D N -0.637 119.774 120.400 0.018 0.000 2.190 79 D HA -0.170 4.468 4.640 -0.003 0.000 0.200 79 D C 2.062 178.294 176.300 -0.113 0.000 0.992 79 D CA 1.973 55.921 54.000 -0.086 0.000 0.854 79 D CB -0.292 40.542 40.800 0.056 0.000 0.936 79 D HN 0.451 nan 8.370 nan 0.000 0.462 80 T N -0.160 114.362 114.554 -0.054 0.000 2.851 80 T HA -0.001 4.347 4.350 -0.003 0.000 0.262 80 T C 2.091 176.745 174.700 -0.076 0.000 1.043 80 T CA 0.512 62.587 62.100 -0.041 0.000 1.140 80 T CB -0.055 68.814 68.868 0.001 0.000 0.872 80 T HN 0.121 nan 8.240 nan 0.000 0.446 81 M N 0.742 120.281 119.600 -0.101 0.000 2.082 81 M HA -0.120 4.358 4.480 -0.003 0.000 0.258 81 M C 2.416 178.607 176.300 -0.181 0.000 1.069 81 M CA 1.426 56.654 55.300 -0.121 0.000 1.102 81 M CB -0.639 31.896 32.600 -0.109 0.000 1.336 81 M HN 0.073 nan 8.290 nan 0.000 0.404 82 V N 0.272 119.994 119.914 -0.321 0.000 2.427 82 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 82 V C 2.238 178.247 176.094 -0.141 0.000 1.051 82 V CA 1.448 63.580 62.300 -0.281 0.000 1.048 82 V CB -0.490 31.070 31.823 -0.438 0.000 0.666 82 V HN 0.416 nan 8.190 nan 0.000 0.456 83 L N 0.811 121.964 121.223 -0.116 0.000 2.056 83 L HA 0.146 4.484 4.340 -0.003 0.000 0.207 83 L C 1.565 178.408 176.870 -0.044 0.000 1.078 83 L CA 1.597 56.399 54.840 -0.062 0.000 0.749 83 L CB -0.623 41.409 42.059 -0.045 0.000 0.901 83 L HN 0.223 nan 8.230 nan 0.000 0.433 84 A N -0.242 122.551 122.820 -0.045 0.000 2.511 84 A HA 0.286 4.604 4.320 -0.003 0.000 0.242 84 A C -1.474 176.095 177.584 -0.026 0.000 1.069 84 A CA -0.535 51.486 52.037 -0.027 0.000 0.763 84 A CB -0.430 18.557 19.000 -0.022 0.000 1.001 84 A HN 0.350 nan 8.150 nan 0.000 0.498 85 P HA -0.002 nan 4.420 nan 0.000 0.219 85 P C 0.624 177.918 177.300 -0.010 0.000 1.154 85 P CA 0.741 63.834 63.100 -0.012 0.000 0.826 85 P CB -0.551 31.146 31.700 -0.005 0.000 0.795 86 C N 0.260 119.557 119.300 -0.005 0.000 2.745 86 C HA 0.279 4.737 4.460 -0.003 0.000 0.387 86 C C 0.570 175.557 174.990 -0.006 0.000 1.312 86 C CA -1.288 57.729 59.018 -0.001 0.000 2.204 86 C CB -0.610 27.134 27.740 0.008 0.000 2.686 86 C HN 0.164 nan 8.230 nan 0.000 0.705 87 D N 0.453 120.852 120.400 -0.001 0.000 2.362 87 D HA 0.408 5.046 4.640 -0.003 0.000 0.242 87 D C -0.188 176.111 176.300 -0.002 0.000 1.132 87 D CA 0.350 54.346 54.000 -0.007 0.000 0.907 87 D CB 0.650 41.450 40.800 -0.001 0.000 1.195 87 D HN 0.556 nan 8.370 nan 0.000 0.429 88 I N 1.458 122.018 120.570 -0.017 0.000 2.420 88 I HA 0.300 4.468 4.170 -0.003 0.000 0.282 88 I C 0.151 176.256 176.117 -0.020 0.000 1.019 88 I CA -0.765 60.530 61.300 -0.008 0.000 1.130 88 I CB 1.554 39.543 38.000 -0.019 0.000 1.262 88 I HN 0.254 nan 8.210 nan 0.000 0.454 89 A N 4.711 127.545 122.820 0.023 0.000 2.440 89 A HA 0.596 4.914 4.320 -0.003 0.000 0.251 89 A C 0.385 177.949 177.584 -0.034 0.000 1.089 89 A CA -0.047 51.997 52.037 0.012 0.000 0.779 89 A CB 0.134 19.231 19.000 0.161 0.000 1.022 89 A HN 0.708 nan 8.150 nan 0.000 0.492 90 T N -0.461 113.985 114.554 -0.180 0.000 2.912 90 T HA 0.708 5.056 4.350 -0.003 0.000 0.288 90 T C -0.929 173.559 174.700 -0.353 0.000 1.030 90 T CA -0.474 61.529 62.100 -0.163 0.000 1.020 90 T CB 0.992 69.782 68.868 -0.131 0.000 1.056 90 T HN 0.444 nan 8.240 nan 0.000 0.480 91 Y N 0.056 120.214 120.300 -0.237 0.000 2.386 91 Y HA 0.600 5.148 4.550 -0.003 0.000 0.334 91 Y C 0.180 176.030 175.900 -0.083 0.000 1.002 91 Y CA -1.408 56.577 58.100 -0.192 0.000 1.068 91 Y CB 1.967 40.106 38.460 -0.536 0.000 1.203 91 Y HN 1.051 nan 8.280 nan 0.000 0.443 92 A N 4.255 127.148 122.820 0.121 0.000 2.354 92 A HA 0.379 4.697 4.320 -0.003 0.000 0.281 92 A C 0.483 178.164 177.584 0.161 0.000 1.174 92 A CA -0.314 51.786 52.037 0.105 0.000 0.828 92 A CB 0.525 19.566 19.000 0.069 0.000 1.099 92 A HN 1.111 nan 8.150 nan 0.000 0.516 93 M N 2.216 121.908 119.600 0.152 0.000 2.571 93 M HA 0.235 4.713 4.480 -0.003 0.000 0.259 93 M C 1.206 177.595 176.300 0.148 0.000 1.205 93 M CA 1.577 56.981 55.300 0.175 0.000 1.138 93 M CB 0.611 33.318 32.600 0.177 0.000 1.329 93 M HN 0.811 nan 8.290 nan 0.000 0.503 94 G N 0.093 108.968 108.800 0.124 0.000 2.593 94 G HA2 0.238 4.196 3.960 -0.003 0.000 0.189 94 G HA3 0.238 4.196 3.960 -0.003 0.000 0.189 94 G C -0.124 174.830 174.900 0.089 0.000 1.560 94 G CA -0.233 44.933 45.100 0.110 0.000 0.648 94 G HN 0.315 nan 8.290 nan 0.000 1.097 95 M N 1.097 120.744 119.600 0.077 0.000 2.325 95 M HA 0.671 5.149 4.480 -0.003 0.000 0.285 95 M C -2.192 174.137 176.300 0.049 0.000 1.119 95 M CA -0.556 54.777 55.300 0.056 0.000 0.959 95 M CB 2.191 34.812 32.600 0.036 0.000 1.737 95 M HN 0.267 nan 8.290 nan 0.000 0.486 96 A N 3.692 126.530 122.820 0.029 0.000 2.323 96 A HA 0.905 5.223 4.320 -0.003 0.000 0.305 96 A C -1.003 176.584 177.584 0.005 0.000 1.275 96 A CA -0.318 51.727 52.037 0.013 0.000 0.804 96 A CB 0.711 19.699 19.000 -0.021 0.000 1.152 96 A HN 0.975 nan 8.150 nan 0.000 0.487 97 A N 2.504 125.344 122.820 0.033 0.000 2.342 97 A HA 0.835 5.153 4.320 -0.003 0.000 0.323 97 A C 0.913 178.551 177.584 0.090 0.000 1.125 97 A CA 0.336 52.402 52.037 0.048 0.000 0.785 97 A CB 0.469 19.482 19.000 0.022 0.000 1.221 97 A HN 2.675 nan 8.150 nan 0.000 0.463 98 S N 2.426 118.210 115.700 0.139 0.000 4.137 98 S HA -0.366 4.102 4.470 -0.003 0.000 0.541 98 S C 1.466 176.176 174.600 0.183 0.000 1.855 98 S CA 2.051 60.366 58.200 0.191 0.000 4.197 98 S CB -1.338 61.997 63.200 0.226 0.000 0.627 98 S HN 1.096 nan 8.310 nan 0.000 0.490 99 M N 2.711 122.397 119.600 0.143 0.000 2.267 99 M HA 0.025 4.503 4.480 -0.003 0.000 0.263 99 M C 2.546 178.965 176.300 0.198 0.000 1.063 99 M CA 1.965 57.355 55.300 0.151 0.000 1.090 99 M CB -2.582 30.063 32.600 0.074 0.000 1.392 99 M HN 0.822 nan 8.290 nan 0.000 0.422 100 G N -0.167 108.716 108.800 0.138 0.000 2.421 100 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.216 100 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.216 100 G C 1.490 176.447 174.900 0.096 0.000 1.171 100 G CA 0.919 46.084 45.100 0.107 0.000 0.775 100 G HN 0.500 nan 8.290 nan 0.000 0.543 101 E N 0.230 120.480 120.200 0.083 0.000 2.058 101 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 101 E C 2.171 178.854 176.600 0.138 0.000 0.997 101 E CA 1.047 57.456 56.400 0.014 0.000 0.801 101 E CB -0.443 29.226 29.700 -0.053 0.000 0.746 101 E HN 0.383 nan 8.360 nan 0.000 0.450 102 F N 1.211 121.222 119.950 0.102 0.000 2.126 102 F HA -0.170 4.355 4.527 -0.004 0.000 0.299 102 F C 2.277 178.130 175.800 0.089 0.000 1.096 102 F CA 1.375 59.479 58.000 0.174 0.000 1.255 102 F CB -0.148 38.954 39.000 0.169 0.000 0.997 102 F HN -0.008 nan 8.300 nan 0.000 0.479 103 L N -0.587 120.774 121.223 0.230 0.000 2.109 103 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 103 L C 2.371 179.201 176.870 -0.067 0.000 1.086 103 L CA 0.650 55.543 54.840 0.088 0.000 0.760 103 L CB -0.780 41.379 42.059 0.167 0.000 0.910 103 L HN 0.269 nan 8.230 nan 0.000 0.437 104 L N 0.595 121.797 121.223 -0.034 0.000 2.012 104 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 104 L C 2.590 179.375 176.870 -0.142 0.000 1.073 104 L CA 2.185 56.981 54.840 -0.074 0.000 0.748 104 L CB -0.655 41.377 42.059 -0.045 0.000 0.891 104 L HN 0.147 nan 8.230 nan 0.000 0.431 105 A N -0.770 121.970 122.820 -0.134 0.000 2.015 105 A HA 0.081 4.399 4.320 -0.003 0.000 0.219 105 A C 2.256 179.462 177.584 -0.630 0.000 1.163 105 A CA 1.202 53.142 52.037 -0.162 0.000 0.646 105 A CB -0.984 18.098 19.000 0.136 0.000 0.806 105 A HN 0.567 nan 8.150 nan 0.000 0.448 106 A N -0.174 122.095 122.820 -0.919 0.000 2.235 106 A HA 0.430 4.748 4.320 -0.003 0.000 0.208 106 A C 1.362 178.609 177.584 -0.561 0.000 1.172 106 A CA 0.630 51.893 52.037 -1.290 0.000 0.786 106 A CB -0.955 17.500 19.000 -0.909 0.000 0.804 106 A HN 0.638 nan 8.150 nan 0.000 0.479 107 G N -0.841 107.737 108.800 -0.370 0.000 2.634 107 G HA2 0.389 4.347 3.960 -0.003 0.000 0.255 107 G HA3 0.389 4.347 3.960 -0.003 0.000 0.255 107 G C 0.064 174.844 174.900 -0.199 0.000 1.205 107 G CA -0.090 44.876 45.100 -0.225 0.000 0.884 107 G HN 0.162 nan 8.290 nan 0.000 0.549 108 T N 2.349 116.822 114.554 -0.136 0.000 2.866 108 T HA 0.059 4.407 4.350 -0.003 0.000 0.293 108 T C 0.661 175.286 174.700 -0.125 0.000 1.005 108 T CA 0.137 62.174 62.100 -0.104 0.000 1.162 108 T CB 0.293 69.121 68.868 -0.067 0.000 0.968 108 T HN 0.267 nan 8.240 nan 0.000 0.530 109 K N 2.418 122.756 120.400 -0.104 0.000 2.489 109 K HA 0.172 4.490 4.320 -0.003 0.000 0.278 109 K C 1.584 178.121 176.600 -0.105 0.000 1.000 109 K CA 0.829 57.050 56.287 -0.109 0.000 1.012 109 K CB 0.181 32.636 32.500 -0.074 0.000 0.903 109 K HN 0.996 nan 8.250 nan 0.000 0.485 110 G N 2.727 111.446 108.800 -0.135 0.000 2.212 110 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.266 110 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.266 110 G C 0.453 175.282 174.900 -0.118 0.000 0.978 110 G CA 0.613 45.660 45.100 -0.089 0.000 0.632 110 G HN 0.565 nan 8.290 nan 0.000 0.537 111 K N 0.147 120.420 120.400 -0.212 0.000 2.726 111 K HA 0.283 4.601 4.320 -0.003 0.000 0.209 111 K C 0.517 176.789 176.600 -0.548 0.000 1.082 111 K CA -0.341 55.757 56.287 -0.316 0.000 1.081 111 K CB 0.586 33.045 32.500 -0.069 0.000 0.830 111 K HN 0.280 nan 8.250 nan 0.000 0.470 112 R N 0.656 120.786 120.500 -0.618 0.000 2.338 112 R HA 0.362 4.700 4.340 -0.003 0.000 0.317 112 R C -1.122 174.792 176.300 -0.644 0.000 0.968 112 R CA -0.591 55.196 56.100 -0.522 0.000 0.849 112 R CB 0.912 31.034 30.300 -0.296 0.000 1.128 112 R HN 0.000 nan 8.270 nan 0.000 0.448 113 Y N 0.394 120.495 120.300 -0.331 0.000 2.462 113 Y HA 0.599 5.147 4.550 -0.003 0.000 0.346 113 Y C -0.093 175.741 175.900 -0.110 0.000 0.976 113 Y CA -1.012 56.946 58.100 -0.237 0.000 1.044 113 Y CB 2.349 40.516 38.460 -0.489 0.000 1.230 113 Y HN 0.610 nan 8.280 nan 0.000 0.455 114 A N 3.165 126.077 122.820 0.154 0.000 2.331 114 A HA 0.706 5.024 4.320 -0.003 0.000 0.320 114 A C -1.257 176.427 177.584 0.166 0.000 1.138 114 A CA -0.636 51.482 52.037 0.136 0.000 0.790 114 A CB 0.617 19.673 19.000 0.093 0.000 1.206 114 A HN 0.643 nan 8.150 nan 0.000 0.470 115 L N 3.068 124.396 121.223 0.175 0.000 2.467 115 L HA 0.278 4.616 4.340 -0.003 0.000 0.270 115 L C -1.280 175.641 176.870 0.085 0.000 1.205 115 L CA -1.067 53.866 54.840 0.155 0.000 0.828 115 L CB 0.117 42.283 42.059 0.178 0.000 1.101 115 L HN 0.499 nan 8.230 nan 0.000 0.479 116 P HA -0.122 nan 4.420 nan 0.000 0.221 116 P C 0.277 177.384 177.300 -0.320 0.000 1.145 116 P CA 1.554 64.556 63.100 -0.163 0.000 0.795 116 P CB 0.125 31.674 31.700 -0.251 0.000 0.775 117 H N -2.398 116.734 119.070 0.103 0.000 2.674 117 H HA 0.468 5.022 4.556 -0.003 0.000 0.274 117 H C 0.570 175.965 175.328 0.112 0.000 1.121 117 H CA -0.476 55.635 56.048 0.104 0.000 1.132 117 H CB 0.068 29.881 29.762 0.086 0.000 1.606 117 H HN 0.026 nan 8.280 nan 0.000 0.558 118 A N 1.342 124.268 122.820 0.176 0.000 2.520 118 A HA 0.262 4.580 4.320 -0.003 0.000 0.235 118 A C 0.269 177.954 177.584 0.168 0.000 1.065 118 A CA 0.080 52.210 52.037 0.154 0.000 0.764 118 A CB 0.252 19.328 19.000 0.127 0.000 1.002 118 A HN 0.464 nan 8.150 nan 0.000 0.502 119 R N 0.786 121.380 120.500 0.156 0.000 2.393 119 R HA 0.478 4.816 4.340 -0.003 0.000 0.315 119 R C -1.542 174.845 176.300 0.145 0.000 0.952 119 R CA -0.557 55.668 56.100 0.209 0.000 0.842 119 R CB 1.389 31.796 30.300 0.178 0.000 1.163 119 R HN 0.621 nan 8.270 nan 0.000 0.450 120 I N 4.386 125.049 120.570 0.155 0.000 2.315 120 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 120 I C -0.833 175.377 176.117 0.155 0.000 1.006 120 I CA -0.329 60.968 61.300 -0.006 0.000 1.265 120 I CB 1.205 38.996 38.000 -0.348 0.000 1.387 120 I HN 0.276 nan 8.210 nan 0.000 0.475 121 L N 7.164 128.439 121.223 0.087 0.000 2.341 121 L HA 0.571 4.909 4.340 -0.003 0.000 0.278 121 L C -0.266 176.694 176.870 0.149 0.000 1.005 121 L CA -0.397 54.543 54.840 0.167 0.000 0.818 121 L CB 1.635 43.757 42.059 0.105 0.000 1.259 121 L HN 0.478 nan 8.230 nan 0.000 0.418 122 M N 2.644 122.382 119.600 0.230 0.000 2.318 122 M HA 0.439 4.917 4.480 -0.003 0.000 0.347 122 M C -1.026 175.452 176.300 0.296 0.000 1.175 122 M CA -0.507 54.948 55.300 0.258 0.000 1.075 122 M CB 1.508 34.291 32.600 0.304 0.000 1.614 122 M HN 0.506 nan 8.290 nan 0.000 0.456 123 H N 0.782 119.954 119.070 0.170 0.000 2.865 123 H HA 0.277 4.831 4.556 -0.003 0.000 0.362 123 H C -1.278 174.169 175.328 0.199 0.000 1.114 123 H CA -0.697 55.442 56.048 0.152 0.000 1.208 123 H CB 1.603 31.435 29.762 0.117 0.000 1.727 123 H HN 0.569 nan 8.280 nan 0.000 0.534 124 Q N 5.602 125.281 119.800 -0.202 0.000 2.262 124 Q HA 0.254 4.592 4.340 -0.003 0.000 0.272 124 Q C -2.368 173.429 176.000 -0.339 0.000 1.076 124 Q CA -1.145 54.583 55.803 -0.125 0.000 0.905 124 Q CB 0.703 29.388 28.738 -0.088 0.000 1.182 124 Q HN 0.447 nan 8.270 nan 0.000 0.390 137 A N 0.935 123.754 122.820 -0.002 0.000 2.014 137 A HA 0.102 4.420 4.320 -0.003 0.000 0.218 137 A C 2.084 179.674 177.584 0.010 0.000 1.163 137 A CA 1.520 53.558 52.037 0.003 0.000 0.652 137 A CB -0.643 18.359 19.000 0.003 0.000 0.808 137 A HN 0.451 nan 8.150 nan 0.000 0.449 138 I N -0.475 120.100 120.570 0.009 0.000 2.617 138 I HA -0.229 3.939 4.170 -0.003 0.000 0.256 138 I C 2.590 178.720 176.117 0.023 0.000 1.167 138 I CA 0.936 62.244 61.300 0.014 0.000 1.469 138 I CB -0.154 37.852 38.000 0.010 0.000 1.098 138 I HN 0.391 nan 8.210 nan 0.000 0.436 139 Q N 0.420 120.231 119.800 0.018 0.000 2.119 139 Q HA -0.132 4.206 4.340 -0.003 0.000 0.201 139 Q C 2.491 178.527 176.000 0.060 0.000 0.972 139 Q CA 1.533 57.352 55.803 0.028 0.000 0.847 139 Q CB -0.271 28.466 28.738 -0.001 0.000 0.903 139 Q HN 0.574 nan 8.270 nan 0.000 0.433 140 A N 1.323 124.168 122.820 0.042 0.000 1.933 140 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 140 A C 1.935 179.580 177.584 0.100 0.000 1.175 140 A CA 1.498 53.580 52.037 0.074 0.000 0.628 140 A CB -0.469 18.551 19.000 0.034 0.000 0.814 140 A HN 0.405 nan 8.150 nan 0.000 0.444 141 E N -0.253 119.981 120.200 0.058 0.000 2.038 141 E HA -0.268 4.080 4.350 -0.003 0.000 0.195 141 E C 2.182 178.806 176.600 0.040 0.000 1.000 141 E CA 1.592 58.016 56.400 0.039 0.000 0.803 141 E CB -0.177 29.537 29.700 0.023 0.000 0.750 141 E HN 0.757 nan 8.360 nan 0.000 0.448 142 Q N -0.750 119.082 119.800 0.052 0.000 2.224 142 Q HA -0.151 4.187 4.340 -0.003 0.000 0.203 142 Q C 1.956 177.991 176.000 0.058 0.000 0.970 142 Q CA 1.028 56.856 55.803 0.043 0.000 0.865 142 Q CB -0.116 28.650 28.738 0.047 0.000 0.922 142 Q HN 0.307 nan 8.270 nan 0.000 0.445 143 F N 1.150 121.070 119.950 -0.050 0.000 2.098 143 F HA -0.084 4.441 4.527 -0.003 0.000 0.294 143 F C 2.238 177.984 175.800 -0.090 0.000 1.107 143 F CA 1.202 59.160 58.000 -0.070 0.000 1.234 143 F CB -0.482 38.480 39.000 -0.063 0.000 1.002 143 F HN -0.013 nan 8.300 nan 0.000 0.472 144 A N 0.275 123.091 122.820 -0.007 0.000 1.917 144 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 144 A C 2.301 179.770 177.584 -0.191 0.000 1.182 144 A CA 2.840 54.814 52.037 -0.105 0.000 0.633 144 A CB -1.740 17.261 19.000 0.000 0.000 0.819 144 A HN 0.471 nan 8.150 nan 0.000 0.448 145 V N -0.518 119.315 119.914 -0.136 0.000 2.358 145 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 145 V C 2.378 178.362 176.094 -0.183 0.000 1.047 145 V CA 1.831 64.057 62.300 -0.123 0.000 1.035 145 V CB -1.239 30.543 31.823 -0.068 0.000 0.658 145 V HN 0.690 nan 8.190 nan 0.000 0.452 146 I N -2.125 118.297 120.570 -0.246 0.000 2.716 146 I HA 0.051 4.219 4.170 -0.003 0.000 0.259 146 I C 2.455 178.299 176.117 -0.454 0.000 1.172 146 I CA 1.364 62.491 61.300 -0.289 0.000 1.478 146 I CB -0.566 37.295 38.000 -0.231 0.000 1.104 146 I HN 0.143 nan 8.210 nan 0.000 0.439 147 K N 2.115 122.117 120.400 -0.663 0.000 2.009 147 K HA -0.270 4.048 4.320 -0.003 0.000 0.210 147 K C 2.254 178.430 176.600 -0.706 0.000 1.049 147 K CA 2.173 57.959 56.287 -0.834 0.000 0.929 147 K CB -0.162 31.770 32.500 -0.947 0.000 0.714 147 K HN 0.346 nan 8.250 nan 0.000 0.440 148 K N 0.854 120.996 120.400 -0.430 0.000 2.044 148 K HA -0.246 4.072 4.320 -0.003 0.000 0.210 148 K C 1.996 178.520 176.600 -0.126 0.000 1.049 148 K CA 2.153 58.322 56.287 -0.196 0.000 0.927 148 K CB -0.123 32.313 32.500 -0.107 0.000 0.713 148 K HN 0.074 nan 8.250 nan 0.000 0.443 149 E N 0.253 120.354 120.200 -0.165 0.000 2.150 149 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 149 E C 1.868 178.402 176.600 -0.110 0.000 0.985 149 E CA 1.160 57.494 56.400 -0.110 0.000 0.814 149 E CB -0.053 29.586 29.700 -0.102 0.000 0.752 149 E HN 0.344 nan 8.360 nan 0.000 0.466 150 M N -0.713 118.760 119.600 -0.212 0.000 2.156 150 M HA -0.099 4.379 4.480 -0.003 0.000 0.264 150 M C 1.206 177.568 176.300 0.102 0.000 1.067 150 M CA 1.160 56.337 55.300 -0.205 0.000 1.131 150 M CB -0.171 32.151 32.600 -0.463 0.000 1.368 150 M HN 0.142 nan 8.290 nan 0.000 0.416 151 F N 0.720 120.630 119.950 -0.067 0.000 2.126 151 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 151 F C 2.721 178.487 175.800 -0.057 0.000 1.096 151 F CA 1.416 59.400 58.000 -0.028 0.000 1.255 151 F CB -1.412 37.566 39.000 -0.037 0.000 0.997 151 F HN 0.275 nan 8.300 nan 0.000 0.479 152 R N 0.500 121.066 120.500 0.110 0.000 2.080 152 R HA -0.179 4.159 4.340 -0.003 0.000 0.236 152 R C 2.309 178.527 176.300 -0.137 0.000 1.137 152 R CA 1.548 57.639 56.100 -0.015 0.000 0.943 152 R CB -0.590 29.692 30.300 -0.031 0.000 0.846 152 R HN 0.277 nan 8.270 nan 0.000 0.431 153 L N 0.895 122.001 121.223 -0.194 0.000 2.083 153 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 153 L C 2.374 178.634 176.870 -1.016 0.000 1.083 153 L CA 0.991 55.463 54.840 -0.613 0.000 0.752 153 L CB -0.545 41.194 42.059 -0.532 0.000 0.899 153 L HN 0.297 nan 8.230 nan 0.000 0.433 154 N N 0.198 118.703 118.700 -0.325 0.000 2.166 154 N HA -0.156 4.582 4.740 -0.003 0.000 0.186 154 N C 1.779 177.221 175.510 -0.114 0.000 1.019 154 N CA 1.491 54.498 53.050 -0.073 0.000 0.856 154 N CB -0.009 38.655 38.487 0.296 0.000 0.993 154 N HN 0.330 nan 8.380 nan 0.000 0.426 155 A N 0.749 123.488 122.820 -0.135 0.000 1.855 155 A HA -0.142 4.176 4.320 -0.003 0.000 0.215 155 A C 2.146 179.627 177.584 -0.171 0.000 1.191 155 A CA 1.587 53.542 52.037 -0.136 0.000 0.613 155 A CB -0.782 18.153 19.000 -0.109 0.000 0.829 155 A HN 0.460 nan 8.150 nan 0.000 0.442 156 E N -1.048 119.011 120.200 -0.235 0.000 2.070 156 E HA -0.230 4.118 4.350 -0.003 0.000 0.197 156 E C 1.732 178.279 176.600 -0.087 0.000 1.004 156 E CA 1.742 58.028 56.400 -0.191 0.000 0.805 156 E CB -0.251 29.298 29.700 -0.252 0.000 0.744 156 E HN 0.566 nan 8.360 nan 0.000 0.451 157 F N 0.419 120.302 119.950 -0.112 0.000 2.134 157 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 157 F C 2.806 178.512 175.800 -0.158 0.000 1.097 157 F CA 1.674 59.591 58.000 -0.137 0.000 1.264 157 F CB -1.300 37.593 39.000 -0.177 0.000 1.001 157 F HN 0.156 nan 8.300 nan 0.000 0.479 158 T N -3.494 111.053 114.554 -0.012 0.000 3.081 158 T HA 0.394 4.742 4.350 -0.003 0.000 0.250 158 T C 1.910 176.460 174.700 -0.250 0.000 1.100 158 T CA 0.563 62.541 62.100 -0.203 0.000 1.038 158 T CB -0.116 68.533 68.868 -0.365 0.000 0.962 158 T HN 0.476 nan 8.240 nan 0.000 0.516 159 G N 1.274 109.969 108.800 -0.174 0.000 2.270 159 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.268 159 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.268 159 G C 0.179 174.948 174.900 -0.218 0.000 0.982 159 G CA 0.286 45.280 45.100 -0.176 0.000 0.628 159 G HN 0.634 nan 8.290 nan 0.000 0.544 160 Q N 0.930 120.552 119.800 -0.298 0.000 2.421 160 Q HA 0.337 4.675 4.340 -0.003 0.000 0.255 160 Q C -2.199 173.683 176.000 -0.198 0.000 1.013 160 Q CA -1.136 54.475 55.803 -0.320 0.000 0.895 160 Q CB 0.378 28.825 28.738 -0.484 0.000 1.271 160 Q HN 0.287 nan 8.270 nan 0.000 0.460 161 P HA 0.072 nan 4.420 nan 0.000 0.274 161 P C 0.926 178.163 177.300 -0.104 0.000 1.231 161 P CA -0.424 62.607 63.100 -0.114 0.000 0.790 161 P CB 0.663 32.306 31.700 -0.095 0.000 0.951 162 I N 2.124 122.644 120.570 -0.084 0.000 2.335 162 I HA -0.259 3.909 4.170 -0.003 0.000 0.251 162 I C 1.235 177.292 176.117 -0.099 0.000 1.129 162 I CA 2.126 63.378 61.300 -0.079 0.000 1.402 162 I CB -0.524 37.449 38.000 -0.044 0.000 1.069 162 I HN 0.431 nan 8.210 nan 0.000 0.424 163 E N -0.203 119.952 120.200 -0.076 0.000 2.152 163 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 163 E C 2.236 178.794 176.600 -0.071 0.000 0.983 163 E CA 0.450 56.808 56.400 -0.070 0.000 0.818 163 E CB -0.334 29.339 29.700 -0.044 0.000 0.758 163 E HN 0.254 nan 8.360 nan 0.000 0.467 164 R N 0.721 121.185 120.500 -0.061 0.000 2.073 164 R HA -0.079 4.259 4.340 -0.003 0.000 0.234 164 R C 2.087 178.394 176.300 0.013 0.000 1.134 164 R CA 1.043 57.133 56.100 -0.017 0.000 0.952 164 R CB -0.372 29.898 30.300 -0.050 0.000 0.850 164 R HN 0.265 nan 8.270 nan 0.000 0.433 165 I N 0.679 121.215 120.570 -0.057 0.000 2.142 165 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 165 I C 2.241 178.164 176.117 -0.323 0.000 1.078 165 I CA 1.212 62.454 61.300 -0.096 0.000 1.343 165 I CB -1.131 36.780 38.000 -0.149 0.000 1.046 165 I HN 0.213 nan 8.210 nan 0.000 0.405 166 E N 0.829 120.751 120.200 -0.462 0.000 2.049 166 E HA -0.231 4.117 4.350 -0.003 0.000 0.198 166 E C 2.314 178.783 176.600 -0.218 0.000 1.007 166 E CA 1.928 58.009 56.400 -0.532 0.000 0.809 166 E CB -0.083 29.441 29.700 -0.294 0.000 0.749 166 E HN 0.478 nan 8.360 nan 0.000 0.450 167 A N 0.952 123.711 122.820 -0.101 0.000 1.898 167 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 167 A C 1.748 179.336 177.584 0.007 0.000 1.181 167 A CA 1.798 53.819 52.037 -0.026 0.000 0.620 167 A CB -0.421 18.576 19.000 -0.005 0.000 0.819 167 A HN 0.196 nan 8.150 nan 0.000 0.442 168 D N -0.000 120.419 120.400 0.033 0.000 2.219 168 D HA -0.059 4.579 4.640 -0.003 0.000 0.205 168 D C 2.172 178.530 176.300 0.097 0.000 0.970 168 D CA 1.403 55.456 54.000 0.089 0.000 0.851 168 D CB -0.226 40.691 40.800 0.194 0.000 0.943 168 D HN 0.405 nan 8.370 nan 0.000 0.488 169 S N 0.655 116.391 115.700 0.060 0.000 2.402 169 S HA -0.103 4.365 4.470 -0.003 0.000 0.229 169 S C 1.416 176.078 174.600 0.103 0.000 1.021 169 S CA 0.725 58.993 58.200 0.113 0.000 0.974 169 S CB -0.006 63.271 63.200 0.128 0.000 0.800 169 S HN 0.249 nan 8.310 nan 0.000 0.484 170 D N 1.409 121.848 120.400 0.064 0.000 2.178 170 D HA -0.021 4.617 4.640 -0.003 0.000 0.202 170 D C 1.590 177.933 176.300 0.072 0.000 0.974 170 D CA 0.861 54.899 54.000 0.063 0.000 0.841 170 D CB -0.083 40.746 40.800 0.047 0.000 0.953 170 D HN 0.361 nan 8.370 nan 0.000 0.478 171 R N 0.709 121.251 120.500 0.070 0.000 2.359 171 R HA 0.038 4.376 4.340 -0.003 0.000 0.231 171 R C -0.276 176.078 176.300 0.090 0.000 0.913 171 R CA -0.085 56.054 56.100 0.065 0.000 1.075 171 R CB 0.443 30.767 30.300 0.040 0.000 1.087 171 R HN -0.072 nan 8.270 nan 0.000 0.515 172 D N 1.609 122.087 120.400 0.129 0.000 2.708 172 D HA -0.213 4.425 4.640 -0.003 0.000 0.236 172 D C -0.339 176.051 176.300 0.151 0.000 1.146 172 D CA 0.914 55.019 54.000 0.175 0.000 0.662 172 D CB -0.699 40.208 40.800 0.178 0.000 1.059 172 D HN 0.360 nan 8.370 nan 0.000 0.428 173 R N 1.079 121.630 120.500 0.085 0.000 2.449 173 R HA 0.203 4.541 4.340 -0.003 0.000 0.296 173 R C 0.600 176.833 176.300 -0.112 0.000 1.047 173 R CA -0.309 55.742 56.100 -0.082 0.000 1.018 173 R CB 0.459 30.641 30.300 -0.195 0.000 0.962 173 R HN 0.305 nan 8.270 nan 0.000 0.428 174 W N 4.779 125.848 121.300 -0.386 0.000 2.647 174 W HA 0.524 5.182 4.660 -0.003 0.000 0.353 174 W C -1.896 174.279 176.519 -0.572 0.000 1.080 174 W CA -1.388 55.773 57.345 -0.306 0.000 1.208 174 W CB 0.355 29.745 29.460 -0.116 0.000 1.396 174 W HN 0.340 nan 8.180 nan 0.000 0.573 175 F N 1.146 121.127 119.950 0.052 0.000 2.565 175 F HA 0.363 4.888 4.527 -0.004 0.000 0.313 175 F C 0.950 176.765 175.800 0.025 0.000 1.091 175 F CA -0.833 57.103 58.000 -0.107 0.000 0.915 175 F CB 2.046 41.030 39.000 -0.026 0.000 1.208 175 F HN 0.335 nan 8.300 nan 0.000 0.453 176 T N -0.866 113.742 114.554 0.090 0.000 2.828 176 T HA 0.454 4.802 4.350 -0.003 0.000 0.290 176 T C 1.225 176.025 174.700 0.167 0.000 1.019 176 T CA -0.160 62.031 62.100 0.152 0.000 1.031 176 T CB 1.359 70.266 68.868 0.065 0.000 1.001 176 T HN 0.741 nan 8.240 nan 0.000 0.531 177 A N 1.555 124.454 122.820 0.131 0.000 1.873 177 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 177 A C 2.703 180.342 177.584 0.091 0.000 1.193 177 A CA 2.454 54.551 52.037 0.100 0.000 0.629 177 A CB -1.695 17.341 19.000 0.060 0.000 0.826 177 A HN 1.320 nan 8.150 nan 0.000 0.447 178 A N -0.375 122.487 122.820 0.071 0.000 1.859 178 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 178 A C 1.920 179.556 177.584 0.087 0.000 1.198 178 A CA 1.940 54.012 52.037 0.059 0.000 0.629 178 A CB -0.778 18.246 19.000 0.040 0.000 0.830 178 A HN 0.657 nan 8.150 nan 0.000 0.446 179 E N -0.519 119.755 120.200 0.122 0.000 2.160 179 E HA -0.099 4.249 4.350 -0.003 0.000 0.195 179 E C 2.198 178.968 176.600 0.284 0.000 0.991 179 E CA 0.904 57.429 56.400 0.208 0.000 0.810 179 E CB -0.262 29.571 29.700 0.221 0.000 0.742 179 E HN 0.647 nan 8.360 nan 0.000 0.466 180 A N 0.939 123.900 122.820 0.234 0.000 1.929 180 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 180 A C 2.119 179.791 177.584 0.147 0.000 1.176 180 A CA 0.607 52.765 52.037 0.202 0.000 0.628 180 A CB -0.436 18.680 19.000 0.193 0.000 0.816 180 A HN 0.250 nan 8.150 nan 0.000 0.444 181 L N -0.516 120.756 121.223 0.081 0.000 2.017 181 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 181 L C 2.393 179.248 176.870 -0.025 0.000 1.073 181 L CA 2.267 57.109 54.840 0.003 0.000 0.745 181 L CB -0.326 41.724 42.059 -0.014 0.000 0.894 181 L HN 0.440 nan 8.230 nan 0.000 0.432 182 E N -0.803 119.408 120.200 0.018 0.000 2.086 182 E HA -0.352 3.996 4.350 -0.003 0.000 0.205 182 E C 1.964 178.550 176.600 -0.023 0.000 1.027 182 E CA 2.449 58.858 56.400 0.015 0.000 0.830 182 E CB -0.450 29.300 29.700 0.082 0.000 0.751 182 E HN 0.618 nan 8.360 nan 0.000 0.456 183 Y N -1.372 118.813 120.300 -0.190 0.000 2.373 183 Y HA 0.032 4.580 4.550 -0.003 0.000 0.293 183 Y C 1.321 176.907 175.900 -0.524 0.000 1.129 183 Y CA 1.494 59.374 58.100 -0.366 0.000 1.226 183 Y CB 0.672 38.773 38.460 -0.599 0.000 1.000 183 Y HN 0.171 nan 8.280 nan 0.000 0.549 184 G N -2.040 106.563 108.800 -0.328 0.000 2.164 184 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.154 184 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.154 184 G C 0.498 175.220 174.900 -0.296 0.000 1.014 184 G CA 0.080 44.982 45.100 -0.331 0.000 0.683 184 G HN 0.316 nan 8.290 nan 0.000 0.500 185 F N 0.510 120.415 119.950 -0.075 0.000 2.512 185 F HA 0.433 4.958 4.527 -0.003 0.000 0.296 185 F C 1.583 177.303 175.800 -0.133 0.000 1.110 185 F CA 0.977 58.919 58.000 -0.096 0.000 1.446 185 F CB 0.246 39.168 39.000 -0.130 0.000 1.092 185 F HN 0.448 nan 8.300 nan 0.000 0.554 186 V N -4.192 115.740 119.914 0.031 0.000 3.181 186 V HA 0.502 4.620 4.120 -0.003 0.000 0.308 186 V C -0.477 175.513 176.094 -0.174 0.000 1.214 186 V CA -0.837 61.414 62.300 -0.083 0.000 1.053 186 V CB 2.240 34.036 31.823 -0.045 0.000 1.069 186 V HN -0.083 nan 8.190 nan 0.000 0.441 187 D N -0.882 119.343 120.400 -0.291 0.000 2.479 187 D HA 0.255 4.893 4.640 -0.003 0.000 0.216 187 D C -0.127 175.731 176.300 -0.738 0.000 1.110 187 D CA 0.536 54.256 54.000 -0.468 0.000 0.841 187 D CB 0.462 40.974 40.800 -0.480 0.000 1.040 187 D HN 0.716 nan 8.370 nan 0.000 0.505 188 H N -0.125 118.827 119.070 -0.196 0.000 2.996 188 H HA 0.429 4.983 4.556 -0.003 0.000 0.368 188 H C -0.645 174.709 175.328 0.045 0.000 1.185 188 H CA -0.487 55.525 56.048 -0.062 0.000 1.160 188 H CB 2.309 32.055 29.762 -0.026 0.000 1.820 188 H HN -0.181 nan 8.280 nan 0.000 0.547 189 I N 4.104 124.793 120.570 0.197 0.000 2.382 189 I HA 0.231 4.399 4.170 -0.003 0.000 0.285 189 I C 0.398 176.620 176.117 0.174 0.000 1.007 189 I CA -0.550 60.844 61.300 0.157 0.000 1.142 189 I CB 1.093 39.142 38.000 0.082 0.000 1.289 189 I HN 0.301 nan 8.210 nan 0.000 0.453 190 I N 4.074 124.759 120.570 0.192 0.000 2.281 190 I HA 0.316 4.484 4.170 -0.003 0.000 0.293 190 I C 0.581 176.753 176.117 0.093 0.000 1.085 190 I CA -0.365 61.021 61.300 0.143 0.000 1.257 190 I CB 0.094 38.163 38.000 0.116 0.000 1.430 190 I HN 0.426 nan 8.210 nan 0.000 0.489 191 T N 0.000 114.597 114.554 0.071 0.000 3.816 191 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 191 T CA 0.000 62.131 62.100 0.052 0.000 1.349 191 T CB 0.000 68.894 68.868 0.044 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658