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_H 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 0.000 174.591 174.600 -0.016 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 15 S CB 0.000 63.203 63.200 0.006 0.000 0.593 16 L N 2.282 123.486 121.223 -0.031 0.000 2.042 16 L HA 0.041 4.380 4.340 -0.001 0.000 0.210 16 L C 2.332 179.151 176.870 -0.086 0.000 1.076 16 L CA 2.918 57.725 54.840 -0.055 0.000 0.749 16 L CB -1.118 40.904 42.059 -0.062 0.000 0.893 16 L HN 0.963 nan 8.230 nan 0.000 0.432 17 T N -0.483 114.026 114.554 -0.074 0.000 2.643 17 T HA -0.185 4.165 4.350 -0.001 0.000 0.264 17 T C 1.519 176.187 174.700 -0.053 0.000 1.045 17 T CA 1.557 63.588 62.100 -0.116 0.000 1.155 17 T CB -0.509 68.358 68.868 -0.003 0.000 0.863 17 T HN 0.402 nan 8.240 nan 0.000 0.420 18 D N 0.859 121.304 120.400 0.074 0.000 2.116 18 D HA -0.095 4.545 4.640 -0.001 0.000 0.193 18 D C 2.356 178.689 176.300 0.054 0.000 0.998 18 D CA 1.171 55.246 54.000 0.125 0.000 0.836 18 D CB -0.665 40.181 40.800 0.077 0.000 0.951 18 D HN 0.271 nan 8.370 nan 0.000 0.449 19 S N -0.447 115.250 115.700 -0.006 0.000 2.387 19 S HA -0.138 4.331 4.470 -0.001 0.000 0.230 19 S C 2.055 176.618 174.600 -0.062 0.000 1.035 19 S CA 0.882 59.066 58.200 -0.027 0.000 1.014 19 S CB -0.150 63.027 63.200 -0.039 0.000 0.836 19 S HN 0.055 nan 8.310 nan 0.000 0.466 20 V N 0.263 120.090 119.914 -0.144 0.000 2.346 20 V HA -0.076 4.044 4.120 -0.001 0.000 0.244 20 V C 1.873 177.845 176.094 -0.204 0.000 1.037 20 V CA 1.698 63.860 62.300 -0.230 0.000 1.029 20 V CB -0.851 30.741 31.823 -0.385 0.000 0.663 20 V HN 0.588 nan 8.190 nan 0.000 0.454 21 Y N 1.128 121.372 120.300 -0.095 0.000 2.165 21 Y HA -0.330 4.220 4.550 -0.001 0.000 0.286 21 Y C 2.672 178.566 175.900 -0.010 0.000 1.155 21 Y CA 2.024 60.083 58.100 -0.070 0.000 1.164 21 Y CB -0.256 38.164 38.460 -0.066 0.000 0.978 21 Y HN 0.467 nan 8.280 nan 0.000 0.513 22 E N 0.582 120.861 120.200 0.131 0.000 2.072 22 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 22 E C 2.153 178.786 176.600 0.054 0.000 0.985 22 E CA 1.169 57.619 56.400 0.084 0.000 0.801 22 E CB -0.281 29.453 29.700 0.057 0.000 0.750 22 E HN 0.247 nan 8.360 nan 0.000 0.452 23 R N 0.118 120.630 120.500 0.021 0.000 2.139 23 R HA -0.102 4.238 4.340 -0.001 0.000 0.243 23 R C 2.451 178.764 176.300 0.022 0.000 1.145 23 R CA 1.495 57.598 56.100 0.006 0.000 0.976 23 R CB -0.369 29.915 30.300 -0.026 0.000 0.866 23 R HN 0.353 nan 8.270 nan 0.000 0.449 24 L N 0.080 121.328 121.223 0.042 0.000 2.240 24 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 24 L C 2.232 179.170 176.870 0.113 0.000 1.106 24 L CA 0.186 55.074 54.840 0.080 0.000 0.793 24 L CB -0.178 41.960 42.059 0.130 0.000 0.927 24 L HN 0.131 nan 8.230 nan 0.000 0.446 25 L N -0.604 120.691 121.223 0.119 0.000 2.079 25 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 25 L C 2.520 179.434 176.870 0.073 0.000 1.081 25 L CA 1.705 56.608 54.840 0.106 0.000 0.752 25 L CB -0.459 41.657 42.059 0.096 0.000 0.896 25 L HN 0.103 nan 8.230 nan 0.000 0.433 26 S N -0.684 115.049 115.700 0.056 0.000 2.447 26 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 26 S C 1.328 175.952 174.600 0.040 0.000 1.006 26 S CA 0.748 58.972 58.200 0.040 0.000 0.957 26 S CB -0.251 62.966 63.200 0.028 0.000 0.773 26 S HN 0.447 nan 8.310 nan 0.000 0.507 27 E N 0.798 121.026 120.200 0.047 0.000 2.419 27 E HA 0.181 4.531 4.350 -0.001 0.000 0.190 27 E C 0.020 176.658 176.600 0.063 0.000 1.040 27 E CA -0.156 56.272 56.400 0.046 0.000 0.900 27 E CB -0.107 29.615 29.700 0.037 0.000 1.054 27 E HN 0.358 nan 8.360 nan 0.000 0.462 28 R N 0.236 120.777 120.500 0.069 0.000 3.502 28 R HA -0.188 4.152 4.340 -0.001 0.000 0.266 28 R C -0.246 176.116 176.300 0.102 0.000 1.077 28 R CA 0.533 56.679 56.100 0.077 0.000 0.718 28 R CB -1.975 28.362 30.300 0.063 0.000 1.120 28 R HN 0.196 nan 8.270 nan 0.000 0.457 29 I N 1.693 122.339 120.570 0.126 0.000 2.389 29 I HA 0.449 4.619 4.170 -0.001 0.000 0.288 29 I C 0.691 176.941 176.117 0.222 0.000 0.999 29 I CA -0.945 60.455 61.300 0.166 0.000 1.129 29 I CB 1.322 39.409 38.000 0.145 0.000 1.288 29 I HN 0.107 nan 8.210 nan 0.000 0.444 30 I N 1.751 122.434 120.570 0.188 0.000 3.002 30 I HA 0.644 4.814 4.170 -0.001 0.000 0.310 30 I C -1.667 174.530 176.117 0.133 0.000 1.087 30 I CA -0.731 60.708 61.300 0.232 0.000 1.017 30 I CB 2.536 40.622 38.000 0.144 0.000 1.226 30 I HN 0.232 nan 8.210 nan 0.000 0.443 31 F N 3.454 123.464 119.950 0.101 0.000 2.529 31 F HA 0.537 5.064 4.527 -0.001 0.000 0.320 31 F C -0.702 175.114 175.800 0.026 0.000 1.118 31 F CA -0.715 57.344 58.000 0.098 0.000 0.915 31 F CB 2.147 41.195 39.000 0.080 0.000 1.161 31 F HN 0.339 nan 8.300 nan 0.000 0.445 32 L N 3.534 124.861 121.223 0.174 0.000 2.295 32 L HA 0.736 5.076 4.340 -0.001 0.000 0.281 32 L C 0.157 177.125 176.870 0.163 0.000 1.018 32 L CA 0.138 55.054 54.840 0.126 0.000 0.841 32 L CB 0.898 43.011 42.059 0.090 0.000 1.218 32 L HN 0.683 nan 8.230 nan 0.000 0.424 33 G N 2.197 111.083 108.800 0.144 0.000 3.979 33 G HA2 0.433 4.392 3.960 -0.001 0.000 0.287 33 G HA3 0.433 4.392 3.960 -0.001 0.000 0.287 33 G C -0.173 174.784 174.900 0.095 0.000 1.011 33 G CA 0.547 45.745 45.100 0.164 0.000 0.818 33 G HN 0.780 nan 8.290 nan 0.000 0.470 34 S N -0.721 115.019 115.700 0.067 0.000 2.790 34 S HA 0.491 4.960 4.470 -0.001 0.000 0.292 34 S C -0.648 173.977 174.600 0.041 0.000 1.197 34 S CA -0.886 57.341 58.200 0.046 0.000 0.851 34 S CB 1.030 64.245 63.200 0.027 0.000 1.217 34 S HN 0.352 nan 8.310 nan 0.000 0.526 35 E N 0.701 120.918 120.200 0.028 0.000 2.493 35 E HA 0.308 4.658 4.350 -0.001 0.000 0.255 35 E C -0.662 175.955 176.600 0.027 0.000 0.999 35 E CA -0.781 55.633 56.400 0.024 0.000 0.934 35 E CB 0.136 29.842 29.700 0.010 0.000 0.940 35 E HN 0.383 nan 8.360 nan 0.000 0.473 36 V N 5.215 125.151 119.914 0.037 0.000 2.450 36 V HA -0.103 4.017 4.120 -0.001 0.000 0.264 36 V C 0.198 176.309 176.094 0.028 0.000 0.996 36 V CA 0.537 62.862 62.300 0.041 0.000 1.138 36 V CB -1.940 29.917 31.823 0.056 0.000 1.051 36 V HN 0.802 nan 8.190 nan 0.000 0.470 37 N N 2.800 121.514 118.700 0.023 0.000 2.989 37 N HA 0.343 5.082 4.740 -0.001 0.000 0.338 37 N C 0.634 176.156 175.510 0.020 0.000 1.369 37 N CA -0.852 52.208 53.050 0.017 0.000 0.794 37 N CB 0.550 39.042 38.487 0.008 0.000 1.359 37 N HN 0.109 nan 8.380 nan 0.000 0.609 38 D N -0.773 119.637 120.400 0.016 0.000 2.117 38 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 38 D C 1.310 177.620 176.300 0.017 0.000 0.982 38 D CA 1.185 55.195 54.000 0.018 0.000 0.828 38 D CB -0.043 40.765 40.800 0.014 0.000 0.967 38 D HN 0.711 nan 8.370 nan 0.000 0.464 39 E N 0.629 120.836 120.200 0.012 0.000 2.023 39 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 39 E C 2.142 178.748 176.600 0.010 0.000 1.003 39 E CA 0.847 57.252 56.400 0.009 0.000 0.809 39 E CB -0.255 29.448 29.700 0.004 0.000 0.755 39 E HN 0.086 nan 8.360 nan 0.000 0.449 40 I N 0.998 121.574 120.570 0.010 0.000 2.151 40 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 40 I C 2.371 178.502 176.117 0.023 0.000 1.080 40 I CA 1.707 63.014 61.300 0.012 0.000 1.339 40 I CB -1.746 36.264 38.000 0.017 0.000 1.039 40 I HN 0.252 nan 8.210 nan 0.000 0.409 41 A N 0.754 123.592 122.820 0.030 0.000 1.898 41 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 41 A C 2.097 179.702 177.584 0.034 0.000 1.181 41 A CA 1.602 53.664 52.037 0.041 0.000 0.620 41 A CB -0.645 18.383 19.000 0.047 0.000 0.819 41 A HN 0.407 nan 8.150 nan 0.000 0.442 42 N N 0.117 118.833 118.700 0.026 0.000 2.069 42 N HA -0.164 4.575 4.740 -0.001 0.000 0.191 42 N C 1.795 177.317 175.510 0.019 0.000 1.031 42 N CA 1.653 54.716 53.050 0.021 0.000 0.852 42 N CB -0.453 38.044 38.487 0.017 0.000 1.018 42 N HN 0.535 nan 8.380 nan 0.000 0.423 43 R N -0.124 120.385 120.500 0.014 0.000 2.096 43 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 43 R C 1.901 178.211 176.300 0.017 0.000 1.127 43 R CA 0.680 56.786 56.100 0.010 0.000 0.968 43 R CB -0.319 29.979 30.300 -0.003 0.000 0.861 43 R HN 0.108 nan 8.270 nan 0.000 0.440 44 L N -0.080 121.157 121.223 0.024 0.000 2.131 44 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 44 L C 2.075 178.966 176.870 0.035 0.000 1.087 44 L CA 1.427 56.287 54.840 0.034 0.000 0.767 44 L CB -0.290 41.795 42.059 0.044 0.000 0.917 44 L HN 0.239 nan 8.230 nan 0.000 0.441 45 C N -1.233 118.087 119.300 0.033 0.000 2.432 45 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 45 C C 2.955 177.959 174.990 0.023 0.000 1.249 45 C CA 0.507 59.542 59.018 0.029 0.000 1.725 45 C CB -1.417 26.340 27.740 0.029 0.000 2.028 45 C HN 0.657 nan 8.230 nan 0.000 0.477 46 A N 0.318 123.151 122.820 0.022 0.000 1.869 46 A HA -0.340 3.980 4.320 -0.001 0.000 0.218 46 A C 2.040 179.638 177.584 0.024 0.000 1.203 46 A CA 2.341 54.390 52.037 0.020 0.000 0.638 46 A CB -0.897 18.115 19.000 0.019 0.000 0.831 46 A HN 0.762 nan 8.150 nan 0.000 0.450 47 Q N -0.815 119.003 119.800 0.029 0.000 2.030 47 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 47 Q C 2.135 178.157 176.000 0.036 0.000 0.986 47 Q CA 1.776 57.602 55.803 0.037 0.000 0.843 47 Q CB -0.383 28.383 28.738 0.047 0.000 0.904 47 Q HN 0.762 nan 8.270 nan 0.000 0.420 48 I N 0.582 121.172 120.570 0.033 0.000 2.118 48 I HA -0.350 3.819 4.170 -0.001 0.000 0.241 48 I C 2.246 178.374 176.117 0.019 0.000 1.070 48 I CA 1.262 62.577 61.300 0.026 0.000 1.327 48 I CB -0.371 37.640 38.000 0.018 0.000 1.034 48 I HN 0.199 nan 8.210 nan 0.000 0.405 49 L N -0.201 121.031 121.223 0.016 0.000 2.013 49 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 49 L C 2.598 179.477 176.870 0.015 0.000 1.073 49 L CA 1.341 56.189 54.840 0.012 0.000 0.753 49 L CB -0.660 41.406 42.059 0.012 0.000 0.890 49 L HN 0.313 nan 8.230 nan 0.000 0.432 50 L N -0.739 120.496 121.223 0.020 0.000 2.042 50 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 50 L C 2.271 179.155 176.870 0.023 0.000 1.076 50 L CA 1.801 56.654 54.840 0.022 0.000 0.749 50 L CB -0.381 41.694 42.059 0.026 0.000 0.893 50 L HN 0.062 nan 8.230 nan 0.000 0.432 51 L N -0.171 121.069 121.223 0.027 0.000 2.109 51 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 51 L C 2.691 179.574 176.870 0.022 0.000 1.086 51 L CA 1.797 56.654 54.840 0.029 0.000 0.760 51 L CB -1.580 40.501 42.059 0.037 0.000 0.910 51 L HN 0.373 nan 8.230 nan 0.000 0.437 52 A N -0.473 122.357 122.820 0.017 0.000 1.865 52 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 52 A C 2.504 180.094 177.584 0.011 0.000 1.191 52 A CA 2.188 54.231 52.037 0.011 0.000 0.623 52 A CB -1.072 17.931 19.000 0.005 0.000 0.826 52 A HN 0.402 nan 8.150 nan 0.000 0.444 53 A N -0.512 122.314 122.820 0.011 0.000 1.883 53 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 53 A C 1.934 179.525 177.584 0.012 0.000 1.186 53 A CA 1.799 53.842 52.037 0.011 0.000 0.624 53 A CB -0.655 18.352 19.000 0.011 0.000 0.822 53 A HN 0.653 nan 8.150 nan 0.000 0.444 54 E N -1.276 118.933 120.200 0.015 0.000 2.160 54 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 54 E C -0.375 176.234 176.600 0.015 0.000 0.991 54 E CA 1.137 57.547 56.400 0.016 0.000 0.810 54 E CB 0.097 29.809 29.700 0.020 0.000 0.742 54 E HN 0.523 nan 8.360 nan 0.000 0.466 55 D N -2.417 117.992 120.400 0.015 0.000 2.192 55 D HA 0.113 4.753 4.640 -0.001 0.000 0.200 55 D C -0.574 175.734 176.300 0.013 0.000 1.281 55 D CA 0.023 54.032 54.000 0.014 0.000 0.895 55 D CB 0.567 41.376 40.800 0.016 0.000 1.643 55 D HN -0.040 nan 8.370 nan 0.000 0.510 56 A N 2.047 124.873 122.820 0.010 0.000 2.239 56 A HA 0.058 4.378 4.320 -0.001 0.000 0.209 56 A C 1.582 179.170 177.584 0.008 0.000 1.171 56 A CA 1.348 53.389 52.037 0.007 0.000 0.768 56 A CB -0.080 18.922 19.000 0.005 0.000 0.790 56 A HN 0.474 nan 8.150 nan 0.000 0.478 57 S N -1.859 113.847 115.700 0.010 0.000 2.523 57 S HA 0.293 4.763 4.470 -0.001 0.000 0.217 57 S C 0.373 174.981 174.600 0.014 0.000 0.996 57 S CA -0.101 58.105 58.200 0.010 0.000 0.921 57 S CB 0.031 63.236 63.200 0.009 0.000 0.829 57 S HN 0.266 nan 8.310 nan 0.000 0.495 58 K N 2.186 122.596 120.400 0.017 0.000 2.207 58 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 58 K C -1.377 175.241 176.600 0.029 0.000 0.941 58 K CA -0.536 55.765 56.287 0.024 0.000 0.825 58 K CB 0.979 33.494 32.500 0.025 0.000 1.119 58 K HN -0.076 nan 8.250 nan 0.000 0.430 59 D N 2.345 122.767 120.400 0.036 0.000 2.423 59 D HA 0.102 4.741 4.640 -0.001 0.000 0.238 59 D C 0.033 176.366 176.300 0.055 0.000 1.142 59 D CA 0.428 54.455 54.000 0.045 0.000 0.884 59 D CB 0.425 41.262 40.800 0.062 0.000 1.199 59 D HN 0.407 nan 8.370 nan 0.000 0.438 60 I N 0.928 121.530 120.570 0.054 0.000 2.392 60 I HA 0.149 4.319 4.170 -0.001 0.000 0.295 60 I C 0.099 176.272 176.117 0.094 0.000 0.985 60 I CA -0.519 60.821 61.300 0.066 0.000 1.221 60 I CB 1.376 39.405 38.000 0.048 0.000 1.366 60 I HN 0.030 nan 8.210 nan 0.000 0.467 61 S N 6.657 122.432 115.700 0.124 0.000 2.433 61 S HA 0.501 4.970 4.470 -0.001 0.000 0.310 61 S C -0.627 174.045 174.600 0.119 0.000 1.097 61 S CA -0.483 57.819 58.200 0.170 0.000 1.103 61 S CB 1.359 64.685 63.200 0.210 0.000 0.992 61 S HN 0.383 nan 8.310 nan 0.000 0.469 62 L N 4.616 125.874 121.223 0.058 0.000 2.316 62 L HA 0.534 4.874 4.340 -0.001 0.000 0.280 62 L C -1.726 175.076 176.870 -0.114 0.000 1.006 62 L CA -0.509 54.330 54.840 -0.003 0.000 0.836 62 L CB 0.120 42.183 42.059 0.006 0.000 1.221 62 L HN 0.586 nan 8.230 nan 0.000 0.418 63 Y N 5.705 125.822 120.300 -0.305 0.000 2.327 63 Y HA 0.543 5.092 4.550 -0.001 0.000 0.336 63 Y C 0.106 175.891 175.900 -0.191 0.000 1.035 63 Y CA -0.193 57.690 58.100 -0.361 0.000 1.165 63 Y CB 1.132 39.014 38.460 -0.964 0.000 1.181 63 Y HN 0.454 nan 8.280 nan 0.000 0.494 64 I N 3.709 124.320 120.570 0.069 0.000 2.406 64 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 64 I C -0.542 175.660 176.117 0.141 0.000 0.999 64 I CA -0.686 60.672 61.300 0.096 0.000 1.124 64 I CB 1.571 39.607 38.000 0.060 0.000 1.289 64 I HN 0.559 nan 8.210 nan 0.000 0.441 65 N N 4.083 122.878 118.700 0.158 0.000 2.710 65 N HA 0.280 5.020 4.740 -0.001 0.000 0.244 65 N C -1.646 173.936 175.510 0.120 0.000 1.321 65 N CA -0.134 53.007 53.050 0.151 0.000 0.758 65 N CB 1.224 39.825 38.487 0.191 0.000 1.284 65 N HN 0.572 nan 8.380 nan 0.000 0.530 66 S N 2.158 117.915 115.700 0.095 0.000 2.566 66 S HA 0.533 5.003 4.470 -0.001 0.000 0.273 66 S C -2.441 172.197 174.600 0.063 0.000 1.157 66 S CA -1.052 57.194 58.200 0.077 0.000 0.938 66 S CB 1.564 64.813 63.200 0.081 0.000 1.087 66 S HN 0.268 nan 8.310 nan 0.000 0.474 67 P HA 0.235 nan 4.420 nan 0.000 0.245 67 P C 1.095 178.413 177.300 0.031 0.000 1.212 67 P CA 1.073 64.192 63.100 0.032 0.000 0.774 67 P CB -0.462 31.244 31.700 0.010 0.000 0.999 68 G N -0.284 108.543 108.800 0.045 0.000 2.539 68 G HA2 0.066 4.025 3.960 -0.001 0.000 0.256 68 G HA3 0.066 4.025 3.960 -0.001 0.000 0.256 68 G C 0.216 175.133 174.900 0.029 0.000 1.233 68 G CA 0.103 45.233 45.100 0.050 0.000 0.936 68 G HN 0.689 nan 8.290 nan 0.000 0.571 69 G N -1.932 106.884 108.800 0.026 0.000 2.350 69 G HA2 0.457 4.417 3.960 -0.001 0.000 0.085 69 G HA3 0.457 4.417 3.960 -0.001 0.000 0.085 69 G C 0.510 175.420 174.900 0.017 0.000 1.159 69 G CA 1.054 46.160 45.100 0.011 0.000 1.146 69 G HN 2.378 nan 8.290 nan 0.000 0.449 70 S N 0.789 116.499 115.700 0.016 0.000 2.596 70 S HA 0.178 4.648 4.470 -0.001 0.000 0.298 70 S C 1.895 176.506 174.600 0.019 0.000 1.255 70 S CA 0.302 58.514 58.200 0.021 0.000 1.083 70 S CB -0.312 62.899 63.200 0.018 0.000 0.837 70 S HN 0.495 nan 8.310 nan 0.000 0.499 71 I N 4.544 125.127 120.570 0.023 0.000 2.286 71 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 71 I C 2.584 178.674 176.117 -0.045 0.000 1.115 71 I CA 1.671 62.939 61.300 -0.054 0.000 1.392 71 I CB -0.451 37.493 38.000 -0.093 0.000 1.065 71 I HN 0.846 nan 8.210 nan 0.000 0.418 72 S N 0.846 116.550 115.700 0.007 0.000 2.395 72 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 72 S C 2.233 176.855 174.600 0.038 0.000 1.027 72 S CA 0.679 58.889 58.200 0.017 0.000 0.965 72 S CB -0.133 63.086 63.200 0.033 0.000 0.812 72 S HN 0.357 nan 8.310 nan 0.000 0.482 73 A N 1.691 124.534 122.820 0.039 0.000 1.908 73 A HA 0.165 4.484 4.320 -0.001 0.000 0.218 73 A C 2.428 180.057 177.584 0.075 0.000 1.181 73 A CA 1.722 53.789 52.037 0.050 0.000 0.627 73 A CB -1.895 17.129 19.000 0.041 0.000 0.818 73 A HN 0.704 nan 8.150 nan 0.000 0.445 74 G N -1.002 107.839 108.800 0.068 0.000 2.440 74 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 74 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 74 G C 1.521 176.532 174.900 0.185 0.000 1.154 74 G CA 1.576 46.744 45.100 0.114 0.000 0.767 74 G HN 0.438 nan 8.290 nan 0.000 0.552 75 M N 0.748 120.423 119.600 0.125 0.000 2.349 75 M HA 0.382 4.861 4.480 -0.001 0.000 0.266 75 M C 2.631 179.072 176.300 0.235 0.000 1.076 75 M CA 1.078 56.508 55.300 0.217 0.000 1.126 75 M CB -0.042 32.620 32.600 0.102 0.000 1.392 75 M HN 0.239 nan 8.290 nan 0.000 0.440 76 A N 0.250 123.157 122.820 0.145 0.000 1.877 76 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 76 A C 2.086 179.741 177.584 0.118 0.000 1.186 76 A CA 1.803 53.906 52.037 0.111 0.000 0.620 76 A CB -0.989 18.055 19.000 0.075 0.000 0.822 76 A HN 0.505 nan 8.150 nan 0.000 0.443 77 I N -1.875 118.779 120.570 0.140 0.000 2.163 77 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 77 I C 2.493 178.705 176.117 0.158 0.000 1.085 77 I CA 1.980 63.359 61.300 0.131 0.000 1.347 77 I CB -0.504 37.578 38.000 0.138 0.000 1.044 77 I HN 0.561 nan 8.210 nan 0.000 0.408 78 Y N 2.019 122.404 120.300 0.142 0.000 2.128 78 Y HA -0.330 4.220 4.550 -0.001 0.000 0.284 78 Y C 2.195 178.165 175.900 0.117 0.000 1.154 78 Y CA 1.846 60.041 58.100 0.158 0.000 1.149 78 Y CB -0.493 38.164 38.460 0.329 0.000 0.976 78 Y HN 0.188 nan 8.280 nan 0.000 0.505 79 D N -0.493 119.896 120.400 -0.019 0.000 2.133 79 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 79 D C 2.094 178.314 176.300 -0.134 0.000 0.997 79 D CA 2.171 56.096 54.000 -0.125 0.000 0.840 79 D CB -0.474 40.344 40.800 0.030 0.000 0.947 79 D HN 0.469 nan 8.370 nan 0.000 0.452 80 T N 0.482 115.000 114.554 -0.061 0.000 2.867 80 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 80 T C 2.157 176.809 174.700 -0.081 0.000 1.057 80 T CA 0.743 62.815 62.100 -0.048 0.000 1.136 80 T CB -0.055 68.811 68.868 -0.005 0.000 0.874 80 T HN 0.169 nan 8.240 nan 0.000 0.466 81 M N 0.783 120.314 119.600 -0.114 0.000 2.067 81 M HA -0.092 4.387 4.480 -0.001 0.000 0.260 81 M C 2.512 178.709 176.300 -0.172 0.000 1.069 81 M CA 1.411 56.639 55.300 -0.121 0.000 1.117 81 M CB -0.781 31.760 32.600 -0.099 0.000 1.334 81 M HN 0.089 nan 8.290 nan 0.000 0.407 82 V N 0.932 120.658 119.914 -0.313 0.000 2.287 82 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 82 V C 2.347 178.358 176.094 -0.138 0.000 1.053 82 V CA 1.884 64.033 62.300 -0.253 0.000 1.027 82 V CB -0.883 30.727 31.823 -0.355 0.000 0.646 82 V HN 0.501 nan 8.190 nan 0.000 0.447 83 L N 0.616 121.764 121.223 -0.125 0.000 2.010 83 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 83 L C 1.598 178.439 176.870 -0.049 0.000 1.077 83 L CA 1.601 56.400 54.840 -0.069 0.000 0.773 83 L CB -0.477 41.551 42.059 -0.052 0.000 0.892 83 L HN 0.390 nan 8.230 nan 0.000 0.436 84 A N -0.117 122.674 122.820 -0.049 0.000 2.545 84 A HA 0.140 4.460 4.320 -0.001 0.000 0.253 84 A C -1.541 176.026 177.584 -0.028 0.000 1.074 84 A CA -0.761 51.258 52.037 -0.030 0.000 0.760 84 A CB -0.191 18.794 19.000 -0.025 0.000 1.005 84 A HN 0.316 nan 8.150 nan 0.000 0.506 85 P HA -0.055 nan 4.420 nan 0.000 0.218 85 P C 0.588 177.880 177.300 -0.012 0.000 1.149 85 P CA 0.908 63.999 63.100 -0.014 0.000 0.817 85 P CB -0.475 31.220 31.700 -0.008 0.000 0.785 86 C N -0.538 118.758 119.300 -0.008 0.000 2.649 86 C HA 0.330 4.790 4.460 -0.001 0.000 0.377 86 C C 0.495 175.480 174.990 -0.007 0.000 1.321 86 C CA -1.367 57.650 59.018 -0.002 0.000 2.368 86 C CB -0.605 27.139 27.740 0.007 0.000 2.597 86 C HN 0.115 nan 8.230 nan 0.000 0.678 87 D N 0.970 121.369 120.400 -0.002 0.000 2.382 87 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 87 D C 0.083 176.382 176.300 -0.002 0.000 1.120 87 D CA 0.119 54.114 54.000 -0.008 0.000 0.890 87 D CB 0.557 41.356 40.800 -0.001 0.000 1.201 87 D HN 0.442 nan 8.370 nan 0.000 0.433 88 I N 1.688 122.245 120.570 -0.021 0.000 2.382 88 I HA 0.356 4.525 4.170 -0.001 0.000 0.285 88 I C 0.275 176.373 176.117 -0.031 0.000 1.007 88 I CA -0.885 60.407 61.300 -0.014 0.000 1.142 88 I CB 1.001 38.981 38.000 -0.033 0.000 1.289 88 I HN 0.240 nan 8.210 nan 0.000 0.453 89 A N 5.219 128.051 122.820 0.021 0.000 2.388 89 A HA 0.604 4.924 4.320 -0.001 0.000 0.257 89 A C 0.493 178.041 177.584 -0.060 0.000 1.095 89 A CA -0.162 51.873 52.037 -0.003 0.000 0.791 89 A CB 0.301 19.414 19.000 0.189 0.000 1.029 89 A HN 0.786 nan 8.150 nan 0.000 0.489 90 T N -0.564 113.862 114.554 -0.214 0.000 2.885 90 T HA 0.678 5.027 4.350 -0.001 0.000 0.285 90 T C -1.006 173.480 174.700 -0.356 0.000 1.019 90 T CA -0.419 61.566 62.100 -0.191 0.000 1.010 90 T CB 0.896 69.671 68.868 -0.155 0.000 1.022 90 T HN 0.411 nan 8.240 nan 0.000 0.466 91 Y N 0.675 120.825 120.300 -0.250 0.000 2.326 91 Y HA 0.581 5.131 4.550 -0.001 0.000 0.329 91 Y C 0.370 176.207 175.900 -0.105 0.000 0.973 91 Y CA -1.268 56.695 58.100 -0.228 0.000 1.162 91 Y CB 1.804 39.859 38.460 -0.676 0.000 1.147 91 Y HN 1.026 nan 8.280 nan 0.000 0.456 92 A N 5.067 127.938 122.820 0.086 0.000 2.544 92 A HA 0.172 4.491 4.320 -0.001 0.000 0.301 92 A C 0.949 178.627 177.584 0.156 0.000 1.368 92 A CA -0.137 51.956 52.037 0.094 0.000 1.045 92 A CB -0.005 19.033 19.000 0.063 0.000 1.129 92 A HN 1.106 nan 8.150 nan 0.000 0.540 93 M N 2.078 121.788 119.600 0.184 0.000 2.435 93 M HA 0.134 4.614 4.480 -0.001 0.000 0.265 93 M C 1.287 177.702 176.300 0.192 0.000 1.104 93 M CA 1.876 57.314 55.300 0.231 0.000 1.140 93 M CB 0.255 33.038 32.600 0.306 0.000 1.372 93 M HN 0.743 nan 8.290 nan 0.000 0.456 94 G N -0.285 108.613 108.800 0.163 0.000 2.704 94 G HA2 0.223 4.182 3.960 -0.001 0.000 0.151 94 G HA3 0.223 4.182 3.960 -0.001 0.000 0.151 94 G C -0.208 174.766 174.900 0.124 0.000 1.372 94 G CA -0.392 44.794 45.100 0.143 0.000 0.765 94 G HN 0.251 nan 8.290 nan 0.000 0.680 95 M N 1.648 121.312 119.600 0.108 0.000 2.383 95 M HA 0.721 5.200 4.480 -0.001 0.000 0.325 95 M C -1.606 174.742 176.300 0.081 0.000 1.092 95 M CA -0.840 54.515 55.300 0.091 0.000 0.961 95 M CB 2.243 34.887 32.600 0.074 0.000 1.672 95 M HN 0.352 nan 8.290 nan 0.000 0.438 96 A N 3.921 126.778 122.820 0.061 0.000 2.702 96 A HA 0.783 5.103 4.320 -0.001 0.000 0.305 96 A C -1.090 176.510 177.584 0.027 0.000 1.213 96 A CA -0.493 51.565 52.037 0.036 0.000 0.745 96 A CB 0.416 19.416 19.000 -0.000 0.000 1.161 96 A HN 0.894 nan 8.150 nan 0.000 0.445 97 A N 1.379 124.236 122.820 0.062 0.000 2.340 97 A HA 0.910 5.230 4.320 -0.001 0.000 0.331 97 A C 0.784 178.430 177.584 0.103 0.000 1.140 97 A CA 0.372 52.465 52.037 0.094 0.000 0.801 97 A CB 0.883 19.948 19.000 0.109 0.000 1.234 97 A HN 2.383 nan 8.150 nan 0.000 0.469 98 S N 0.276 116.063 115.700 0.143 0.000 3.938 98 S HA -0.258 4.212 4.470 -0.001 0.000 0.624 98 S C 1.519 176.201 174.600 0.136 0.000 2.186 98 S CA 1.622 59.907 58.200 0.142 0.000 4.144 98 S CB -1.115 62.144 63.200 0.099 0.000 0.230 98 S HN 0.966 nan 8.310 nan 0.000 0.755 99 M N 1.755 121.420 119.600 0.108 0.000 2.346 99 M HA -0.018 4.462 4.480 -0.001 0.000 0.263 99 M C 2.265 178.682 176.300 0.195 0.000 1.064 99 M CA 2.003 57.395 55.300 0.152 0.000 1.083 99 M CB -2.350 30.305 32.600 0.091 0.000 1.399 99 M HN 0.729 nan 8.290 nan 0.000 0.435 100 G N 0.287 109.165 108.800 0.129 0.000 2.459 100 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 100 G C 1.480 176.432 174.900 0.086 0.000 1.183 100 G CA 0.937 46.097 45.100 0.101 0.000 0.776 100 G HN 0.493 nan 8.290 nan 0.000 0.552 101 E N 0.294 120.534 120.200 0.068 0.000 2.038 101 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 101 E C 2.178 178.844 176.600 0.111 0.000 1.000 101 E CA 1.102 57.494 56.400 -0.013 0.000 0.803 101 E CB -0.533 29.093 29.700 -0.124 0.000 0.750 101 E HN 0.313 nan 8.360 nan 0.000 0.448 102 F N 1.379 121.373 119.950 0.073 0.000 2.043 102 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 102 F C 2.414 178.281 175.800 0.112 0.000 1.118 102 F CA 2.011 60.101 58.000 0.151 0.000 1.202 102 F CB -0.515 38.559 39.000 0.124 0.000 0.965 102 F HN 0.022 nan 8.300 nan 0.000 0.482 103 L N -0.552 120.770 121.223 0.165 0.000 2.093 103 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 103 L C 2.392 179.202 176.870 -0.100 0.000 1.085 103 L CA 0.915 55.767 54.840 0.021 0.000 0.755 103 L CB -0.859 41.283 42.059 0.138 0.000 0.904 103 L HN 0.304 nan 8.230 nan 0.000 0.435 104 L N 0.493 121.683 121.223 -0.054 0.000 2.013 104 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 104 L C 2.461 179.224 176.870 -0.178 0.000 1.073 104 L CA 2.229 57.013 54.840 -0.093 0.000 0.753 104 L CB -0.614 41.411 42.059 -0.056 0.000 0.890 104 L HN 0.155 nan 8.230 nan 0.000 0.432 105 A N -1.024 121.682 122.820 -0.190 0.000 2.123 105 A HA 0.277 4.596 4.320 -0.001 0.000 0.214 105 A C 2.262 179.341 177.584 -0.841 0.000 1.152 105 A CA 0.861 52.747 52.037 -0.252 0.000 0.728 105 A CB -0.845 18.210 19.000 0.092 0.000 0.814 105 A HN 0.557 nan 8.150 nan 0.000 0.464 106 A N 0.079 122.262 122.820 -1.062 0.000 2.209 106 A HA 0.390 4.709 4.320 -0.001 0.000 0.212 106 A C 1.479 178.703 177.584 -0.600 0.000 1.158 106 A CA 0.610 51.866 52.037 -1.302 0.000 0.742 106 A CB -1.069 17.522 19.000 -0.681 0.000 0.790 106 A HN 0.709 nan 8.150 nan 0.000 0.472 107 G N -0.239 108.306 108.800 -0.425 0.000 2.562 107 G HA2 0.309 4.269 3.960 -0.001 0.000 0.233 107 G HA3 0.309 4.269 3.960 -0.001 0.000 0.233 107 G C 0.123 174.867 174.900 -0.260 0.000 1.266 107 G CA 0.210 45.141 45.100 -0.281 0.000 0.852 107 G HN 0.218 nan 8.290 nan 0.000 0.581 108 T N 2.890 117.335 114.554 -0.182 0.000 2.793 108 T HA 0.071 4.421 4.350 -0.001 0.000 0.289 108 T C 0.835 175.440 174.700 -0.159 0.000 0.956 108 T CA 0.328 62.345 62.100 -0.138 0.000 1.177 108 T CB 0.159 68.973 68.868 -0.090 0.000 0.897 108 T HN 0.421 nan 8.240 nan 0.000 0.533 109 K N 2.449 122.763 120.400 -0.144 0.000 2.504 109 K HA 0.165 4.485 4.320 -0.001 0.000 0.278 109 K C 1.482 178.002 176.600 -0.134 0.000 1.025 109 K CA 0.908 57.107 56.287 -0.146 0.000 1.093 109 K CB 0.049 32.488 32.500 -0.101 0.000 0.873 109 K HN 0.953 nan 8.250 nan 0.000 0.483 110 G N 2.959 111.655 108.800 -0.173 0.000 2.254 110 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.225 110 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.225 110 G C 0.473 175.276 174.900 -0.162 0.000 1.003 110 G CA -0.039 44.996 45.100 -0.108 0.000 0.622 110 G HN 0.579 nan 8.290 nan 0.000 0.507 111 K N 0.481 120.704 120.400 -0.293 0.000 2.646 111 K HA 0.264 4.584 4.320 -0.001 0.000 0.206 111 K C 0.333 176.518 176.600 -0.692 0.000 1.069 111 K CA -0.364 55.652 56.287 -0.452 0.000 1.067 111 K CB 0.598 33.014 32.500 -0.139 0.000 0.807 111 K HN 0.253 nan 8.250 nan 0.000 0.482 112 R N 0.795 120.876 120.500 -0.699 0.000 2.255 112 R HA 0.321 4.661 4.340 -0.001 0.000 0.326 112 R C -1.012 174.891 176.300 -0.660 0.000 0.986 112 R CA -0.488 55.266 56.100 -0.576 0.000 0.847 112 R CB 0.721 30.809 30.300 -0.353 0.000 1.111 112 R HN -0.021 nan 8.270 nan 0.000 0.452 113 Y N 0.467 120.558 120.300 -0.347 0.000 2.549 113 Y HA 0.678 5.228 4.550 -0.001 0.000 0.339 113 Y C 0.091 175.911 175.900 -0.132 0.000 1.053 113 Y CA -1.059 56.892 58.100 -0.249 0.000 1.105 113 Y CB 2.186 40.370 38.460 -0.460 0.000 1.258 113 Y HN 0.585 nan 8.280 nan 0.000 0.478 114 A N 2.497 125.408 122.820 0.152 0.000 2.393 114 A HA 0.720 5.040 4.320 -0.001 0.000 0.306 114 A C -1.422 176.252 177.584 0.150 0.000 1.050 114 A CA -0.758 51.354 52.037 0.125 0.000 0.724 114 A CB 0.955 20.006 19.000 0.085 0.000 1.248 114 A HN 0.751 nan 8.150 nan 0.000 0.424 115 L N 2.766 124.082 121.223 0.155 0.000 2.395 115 L HA 0.254 4.593 4.340 -0.001 0.000 0.269 115 L C -1.394 175.529 176.870 0.088 0.000 1.133 115 L CA -1.754 53.174 54.840 0.146 0.000 0.812 115 L CB 1.488 43.657 42.059 0.182 0.000 1.125 115 L HN 0.531 nan 8.230 nan 0.000 0.452 116 P HA -0.175 nan 4.420 nan 0.000 0.218 116 P C 0.431 177.539 177.300 -0.320 0.000 1.146 116 P CA 1.662 64.664 63.100 -0.162 0.000 0.820 116 P CB 0.143 31.699 31.700 -0.241 0.000 0.778 117 H N -2.735 116.398 119.070 0.106 0.000 2.592 117 H HA 0.471 5.026 4.556 -0.001 0.000 0.279 117 H C 0.628 176.030 175.328 0.123 0.000 1.089 117 H CA -0.400 55.714 56.048 0.110 0.000 1.150 117 H CB -0.042 29.777 29.762 0.095 0.000 1.575 117 H HN 0.041 nan 8.280 nan 0.000 0.547 118 A N 1.437 124.369 122.820 0.187 0.000 2.507 118 A HA 0.299 4.619 4.320 -0.001 0.000 0.235 118 A C 0.283 177.975 177.584 0.179 0.000 1.070 118 A CA 0.071 52.209 52.037 0.167 0.000 0.768 118 A CB 0.302 19.384 19.000 0.137 0.000 1.011 118 A HN 0.449 nan 8.150 nan 0.000 0.502 119 R N 0.555 121.162 120.500 0.178 0.000 2.561 119 R HA 0.527 4.867 4.340 -0.001 0.000 0.297 119 R C -1.629 174.772 176.300 0.168 0.000 0.969 119 R CA -0.684 55.556 56.100 0.233 0.000 0.879 119 R CB 1.692 32.161 30.300 0.281 0.000 1.178 119 R HN 0.602 nan 8.270 nan 0.000 0.445 120 I N 3.184 123.857 120.570 0.170 0.000 2.392 120 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 120 I C -0.534 175.696 176.117 0.188 0.000 0.985 120 I CA -0.352 60.953 61.300 0.008 0.000 1.221 120 I CB 1.524 39.295 38.000 -0.381 0.000 1.366 120 I HN 0.360 nan 8.210 nan 0.000 0.467 121 L N 6.256 127.544 121.223 0.109 0.000 2.386 121 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 121 L C -0.857 176.101 176.870 0.147 0.000 0.993 121 L CA -0.406 54.559 54.840 0.209 0.000 0.819 121 L CB 1.667 43.863 42.059 0.229 0.000 1.294 121 L HN 0.463 nan 8.230 nan 0.000 0.414 122 M N 3.390 123.104 119.600 0.189 0.000 2.149 122 M HA 0.429 4.909 4.480 -0.001 0.000 0.342 122 M C -1.068 175.288 176.300 0.093 0.000 1.068 122 M CA -0.465 54.944 55.300 0.182 0.000 0.991 122 M CB 1.194 33.944 32.600 0.250 0.000 1.596 122 M HN 0.406 nan 8.290 nan 0.000 0.439 123 H N 1.970 121.135 119.070 0.159 0.000 2.589 123 H HA 0.188 4.744 4.556 -0.000 0.000 0.351 123 H C -0.899 174.529 175.328 0.167 0.000 1.074 123 H CA -0.673 55.459 56.048 0.140 0.000 1.203 123 H CB 2.059 31.880 29.762 0.098 0.000 1.558 123 H HN 0.590 nan 8.280 nan 0.000 0.522 124 Q N 4.583 124.550 119.800 0.278 0.000 2.292 124 Q HA 0.052 4.392 4.340 -0.001 0.000 0.290 124 Q C -2.102 174.042 176.000 0.240 0.000 1.161 124 Q CA -0.454 55.516 55.803 0.277 0.000 0.974 124 Q CB 0.231 29.112 28.738 0.238 0.000 1.136 124 Q HN 0.364 nan 8.270 nan 0.000 0.398 137 A N 1.684 124.508 122.820 0.007 0.000 1.978 137 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 137 A C 2.003 179.600 177.584 0.020 0.000 1.170 137 A CA 2.020 54.065 52.037 0.014 0.000 0.636 137 A CB -0.587 18.420 19.000 0.011 0.000 0.810 137 A HN 0.512 nan 8.150 nan 0.000 0.448 138 I N -1.196 119.384 120.570 0.017 0.000 2.480 138 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 138 I C 2.687 178.822 176.117 0.031 0.000 1.124 138 I CA 0.693 62.006 61.300 0.022 0.000 1.444 138 I CB -0.341 37.668 38.000 0.015 0.000 1.098 138 I HN 0.420 nan 8.210 nan 0.000 0.428 139 Q N 0.810 120.625 119.800 0.025 0.000 2.077 139 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 139 Q C 2.452 178.496 176.000 0.073 0.000 0.989 139 Q CA 2.027 57.850 55.803 0.033 0.000 0.853 139 Q CB -0.313 28.425 28.738 -0.000 0.000 0.907 139 Q HN 0.562 nan 8.270 nan 0.000 0.418 140 A N 1.325 124.182 122.820 0.061 0.000 1.865 140 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 140 A C 1.884 179.542 177.584 0.123 0.000 1.191 140 A CA 1.803 53.904 52.037 0.107 0.000 0.623 140 A CB -0.670 18.370 19.000 0.067 0.000 0.826 140 A HN 0.387 nan 8.150 nan 0.000 0.444 141 E N -0.561 119.681 120.200 0.071 0.000 2.065 141 E HA -0.294 4.055 4.350 -0.001 0.000 0.201 141 E C 2.375 179.002 176.600 0.046 0.000 1.016 141 E CA 1.918 58.346 56.400 0.048 0.000 0.818 141 E CB -0.223 29.495 29.700 0.030 0.000 0.749 141 E HN 0.780 nan 8.360 nan 0.000 0.453 142 Q N -0.420 119.416 119.800 0.059 0.000 2.079 142 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 142 Q C 2.101 178.133 176.000 0.054 0.000 0.974 142 Q CA 1.249 57.079 55.803 0.046 0.000 0.840 142 Q CB -0.277 28.492 28.738 0.052 0.000 0.898 142 Q HN 0.269 nan 8.270 nan 0.000 0.430 143 F N 1.567 121.494 119.950 -0.039 0.000 2.126 143 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 143 F C 2.144 177.903 175.800 -0.068 0.000 1.096 143 F CA 1.329 59.296 58.000 -0.056 0.000 1.255 143 F CB -0.390 38.581 39.000 -0.048 0.000 0.997 143 F HN 0.012 nan 8.300 nan 0.000 0.479 144 A N -0.441 122.299 122.820 -0.134 0.000 1.933 144 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 144 A C 2.316 179.758 177.584 -0.236 0.000 1.175 144 A CA 1.861 53.768 52.037 -0.216 0.000 0.628 144 A CB -1.304 17.670 19.000 -0.043 0.000 0.814 144 A HN 0.278 nan 8.150 nan 0.000 0.444 145 V N -0.486 119.333 119.914 -0.159 0.000 2.453 145 V HA -0.148 3.972 4.120 -0.001 0.000 0.247 145 V C 2.276 178.264 176.094 -0.177 0.000 1.048 145 V CA 1.691 63.915 62.300 -0.126 0.000 1.049 145 V CB -0.343 31.440 31.823 -0.066 0.000 0.672 145 V HN 0.621 nan 8.190 nan 0.000 0.457 146 I N -0.518 119.913 120.570 -0.232 0.000 2.584 146 I HA -0.147 4.022 4.170 -0.001 0.000 0.255 146 I C 2.513 178.387 176.117 -0.405 0.000 1.145 146 I CA 1.140 62.289 61.300 -0.253 0.000 1.462 146 I CB -0.062 37.829 38.000 -0.181 0.000 1.102 146 I HN 0.240 nan 8.210 nan 0.000 0.433 147 K N 1.101 121.135 120.400 -0.609 0.000 2.026 147 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 147 K C 2.232 178.446 176.600 -0.643 0.000 1.048 147 K CA 1.568 57.389 56.287 -0.778 0.000 0.929 147 K CB -0.058 31.873 32.500 -0.949 0.000 0.713 147 K HN 0.127 nan 8.250 nan 0.000 0.439 148 K N 0.509 120.689 120.400 -0.367 0.000 2.057 148 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 148 K C 1.963 178.490 176.600 -0.122 0.000 1.049 148 K CA 1.396 57.593 56.287 -0.151 0.000 0.931 148 K CB 0.059 32.513 32.500 -0.077 0.000 0.714 148 K HN 0.096 nan 8.250 nan 0.000 0.440 149 E N 0.713 120.813 120.200 -0.167 0.000 2.153 149 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 149 E C 1.804 178.312 176.600 -0.153 0.000 0.988 149 E CA 1.125 57.451 56.400 -0.123 0.000 0.811 149 E CB -0.085 29.550 29.700 -0.108 0.000 0.746 149 E HN 0.443 nan 8.360 nan 0.000 0.466 150 M N -0.684 118.744 119.600 -0.288 0.000 2.123 150 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 150 M C 1.770 178.019 176.300 -0.084 0.000 1.069 150 M CA 1.264 56.337 55.300 -0.378 0.000 1.133 150 M CB -0.189 32.020 32.600 -0.652 0.000 1.356 150 M HN -0.073 nan 8.290 nan 0.000 0.415 151 F N 1.006 120.886 119.950 -0.117 0.000 2.154 151 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 151 F C 2.745 178.506 175.800 -0.064 0.000 1.087 151 F CA 1.539 59.507 58.000 -0.054 0.000 1.274 151 F CB -1.194 37.775 39.000 -0.053 0.000 1.009 151 F HN 0.298 nan 8.300 nan 0.000 0.485 152 R N 0.301 120.860 120.500 0.098 0.000 2.075 152 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 152 R C 2.193 178.427 176.300 -0.110 0.000 1.126 152 R CA 1.131 57.229 56.100 -0.004 0.000 0.963 152 R CB -0.366 29.921 30.300 -0.023 0.000 0.858 152 R HN 0.286 nan 8.270 nan 0.000 0.435 153 L N 0.735 121.857 121.223 -0.169 0.000 2.156 153 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 153 L C 2.169 178.581 176.870 -0.764 0.000 1.095 153 L CA 0.649 55.164 54.840 -0.541 0.000 0.770 153 L CB -0.451 41.306 42.059 -0.504 0.000 0.914 153 L HN 0.220 nan 8.230 nan 0.000 0.439 154 N N 0.428 119.052 118.700 -0.127 0.000 2.084 154 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 154 N C 1.866 177.364 175.510 -0.020 0.000 1.030 154 N CA 1.552 54.641 53.050 0.064 0.000 0.849 154 N CB -0.158 38.542 38.487 0.355 0.000 1.012 154 N HN 0.310 nan 8.380 nan 0.000 0.423 155 A N 1.615 124.406 122.820 -0.048 0.000 1.849 155 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 155 A C 2.048 179.561 177.584 -0.118 0.000 1.202 155 A CA 1.580 53.566 52.037 -0.085 0.000 0.629 155 A CB -0.870 18.086 19.000 -0.074 0.000 0.834 155 A HN 0.315 nan 8.150 nan 0.000 0.447 156 E N -1.018 119.080 120.200 -0.170 0.000 2.095 156 E HA -0.251 4.098 4.350 -0.001 0.000 0.212 156 E C 1.789 178.374 176.600 -0.025 0.000 1.044 156 E CA 1.954 58.265 56.400 -0.148 0.000 0.857 156 E CB -0.435 29.107 29.700 -0.263 0.000 0.764 156 E HN 0.634 nan 8.360 nan 0.000 0.462 157 F N 0.003 119.906 119.950 -0.078 0.000 2.293 157 F HA -0.112 4.415 4.527 -0.001 0.000 0.300 157 F C 2.716 178.437 175.800 -0.131 0.000 1.086 157 F CA 1.626 59.561 58.000 -0.108 0.000 1.375 157 F CB -0.992 37.925 39.000 -0.138 0.000 1.045 157 F HN 0.118 nan 8.300 nan 0.000 0.516 158 T N -4.938 109.629 114.554 0.023 0.000 2.969 158 T HA 0.442 4.792 4.350 -0.001 0.000 0.250 158 T C 1.746 176.327 174.700 -0.199 0.000 1.021 158 T CA 0.586 62.597 62.100 -0.148 0.000 1.003 158 T CB 0.327 69.016 68.868 -0.298 0.000 1.040 158 T HN 0.349 nan 8.240 nan 0.000 0.492 159 G N 1.500 110.207 108.800 -0.154 0.000 2.141 159 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.242 159 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.242 159 G C -0.109 174.668 174.900 -0.204 0.000 0.982 159 G CA -0.113 44.893 45.100 -0.156 0.000 0.662 159 G HN 0.628 nan 8.290 nan 0.000 0.527 160 Q N 0.180 119.823 119.800 -0.262 0.000 2.227 160 Q HA 0.472 4.812 4.340 -0.001 0.000 0.245 160 Q C -2.409 173.482 176.000 -0.183 0.000 0.926 160 Q CA -1.678 53.949 55.803 -0.294 0.000 0.895 160 Q CB 1.052 29.503 28.738 -0.477 0.000 1.230 160 Q HN 0.237 nan 8.270 nan 0.000 0.450 161 P HA 0.170 nan 4.420 nan 0.000 0.275 161 P C 0.725 177.963 177.300 -0.103 0.000 1.227 161 P CA -0.142 62.892 63.100 -0.110 0.000 0.781 161 P CB 0.537 32.180 31.700 -0.095 0.000 0.906 162 I N 0.925 121.442 120.570 -0.088 0.000 2.300 162 I HA -0.320 3.850 4.170 -0.001 0.000 0.252 162 I C 1.515 177.547 176.117 -0.142 0.000 1.119 162 I CA 1.729 62.971 61.300 -0.096 0.000 1.384 162 I CB -0.609 37.354 38.000 -0.062 0.000 1.062 162 I HN 0.423 nan 8.210 nan 0.000 0.426 163 E N 0.539 120.673 120.200 -0.110 0.000 2.107 163 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 163 E C 2.255 178.794 176.600 -0.103 0.000 0.982 163 E CA 0.728 57.062 56.400 -0.109 0.000 0.809 163 E CB -0.147 29.509 29.700 -0.073 0.000 0.756 163 E HN 0.316 nan 8.360 nan 0.000 0.459 164 R N 0.405 120.859 120.500 -0.076 0.000 2.075 164 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 164 R C 1.972 178.280 176.300 0.013 0.000 1.126 164 R CA 1.084 57.172 56.100 -0.020 0.000 0.963 164 R CB -0.137 30.146 30.300 -0.028 0.000 0.858 164 R HN 0.117 nan 8.270 nan 0.000 0.435 165 I N 1.415 121.963 120.570 -0.036 0.000 2.151 165 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 165 I C 2.014 177.970 176.117 -0.268 0.000 1.080 165 I CA 1.756 63.036 61.300 -0.034 0.000 1.339 165 I CB -1.268 36.703 38.000 -0.048 0.000 1.039 165 I HN 0.346 nan 8.210 nan 0.000 0.409 166 E N 0.978 120.859 120.200 -0.532 0.000 2.017 166 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 166 E C 2.355 178.811 176.600 -0.240 0.000 0.997 166 E CA 1.442 57.438 56.400 -0.673 0.000 0.804 166 E CB -0.224 29.135 29.700 -0.569 0.000 0.757 166 E HN 0.492 nan 8.360 nan 0.000 0.448 167 A N 1.788 124.528 122.820 -0.134 0.000 1.917 167 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 167 A C 1.700 179.280 177.584 -0.006 0.000 1.182 167 A CA 2.001 54.010 52.037 -0.048 0.000 0.633 167 A CB -0.458 18.524 19.000 -0.029 0.000 0.819 167 A HN 0.128 nan 8.150 nan 0.000 0.448 168 D N -0.690 119.728 120.400 0.029 0.000 2.277 168 D HA 0.001 4.641 4.640 -0.001 0.000 0.208 168 D C 2.161 178.506 176.300 0.076 0.000 0.962 168 D CA 1.105 55.153 54.000 0.078 0.000 0.865 168 D CB -0.064 40.856 40.800 0.201 0.000 0.939 168 D HN 0.383 nan 8.370 nan 0.000 0.510 169 S N 0.611 116.352 115.700 0.067 0.000 2.357 169 S HA -0.109 4.360 4.470 -0.001 0.000 0.221 169 S C 1.380 176.031 174.600 0.085 0.000 1.031 169 S CA 0.730 59.003 58.200 0.122 0.000 0.982 169 S CB -0.049 63.288 63.200 0.229 0.000 0.853 169 S HN 0.210 nan 8.310 nan 0.000 0.458 170 D N 1.867 122.308 120.400 0.067 0.000 2.205 170 D HA -0.199 4.441 4.640 -0.001 0.000 0.190 170 D C 2.087 178.405 176.300 0.031 0.000 1.002 170 D CA 1.434 55.471 54.000 0.062 0.000 0.848 170 D CB -0.446 40.378 40.800 0.040 0.000 0.975 170 D HN 0.525 nan 8.370 nan 0.000 0.449 171 R N 0.721 121.226 120.500 0.008 0.000 2.280 171 R HA -0.069 4.271 4.340 -0.001 0.000 0.207 171 R C -0.406 175.868 176.300 -0.045 0.000 1.043 171 R CA 0.827 56.923 56.100 -0.007 0.000 1.006 171 R CB -0.349 29.948 30.300 -0.006 0.000 0.885 171 R HN 0.035 nan 8.270 nan 0.000 0.467 172 D N 1.187 121.531 120.400 -0.092 0.000 3.061 172 D HA -0.138 4.501 4.640 -0.001 0.000 0.252 172 D C -0.892 175.361 176.300 -0.077 0.000 1.080 172 D CA 0.619 54.486 54.000 -0.221 0.000 0.871 172 D CB -0.697 39.821 40.800 -0.471 0.000 1.018 172 D HN 0.415 nan 8.370 nan 0.000 0.425 173 R N 1.260 121.730 120.500 -0.050 0.000 2.442 173 R HA 0.260 4.600 4.340 -0.001 0.000 0.291 173 R C 0.635 176.890 176.300 -0.076 0.000 1.069 173 R CA -0.246 55.765 56.100 -0.149 0.000 1.022 173 R CB 0.566 30.698 30.300 -0.280 0.000 0.976 173 R HN 0.415 nan 8.270 nan 0.000 0.443 174 W N 4.609 125.708 121.300 -0.335 0.000 2.671 174 W HA 0.538 5.198 4.660 -0.000 0.000 0.360 174 W C -1.795 174.461 176.519 -0.439 0.000 1.128 174 W CA -1.422 55.807 57.345 -0.194 0.000 1.184 174 W CB 0.327 29.752 29.460 -0.058 0.000 1.415 174 W HN 0.361 nan 8.180 nan 0.000 0.604 175 F N 1.100 121.023 119.950 -0.044 0.000 2.569 175 F HA 0.323 4.850 4.527 -0.001 0.000 0.312 175 F C 0.921 176.692 175.800 -0.047 0.000 1.109 175 F CA -0.851 57.043 58.000 -0.176 0.000 0.919 175 F CB 2.116 41.083 39.000 -0.056 0.000 1.211 175 F HN 0.379 nan 8.300 nan 0.000 0.446 176 T N -0.807 113.757 114.554 0.017 0.000 2.754 176 T HA 0.447 4.797 4.350 -0.001 0.000 0.286 176 T C 1.285 176.073 174.700 0.147 0.000 0.997 176 T CA -0.088 62.077 62.100 0.109 0.000 0.982 176 T CB 1.266 70.153 68.868 0.031 0.000 1.027 176 T HN 0.717 nan 8.240 nan 0.000 0.529 177 A N 0.862 123.752 122.820 0.116 0.000 1.883 177 A HA 0.098 4.418 4.320 -0.001 0.000 0.217 177 A C 2.689 180.327 177.584 0.090 0.000 1.186 177 A CA 2.197 54.291 52.037 0.095 0.000 0.624 177 A CB -1.662 17.373 19.000 0.057 0.000 0.822 177 A HN 1.248 nan 8.150 nan 0.000 0.444 178 A N -0.132 122.729 122.820 0.069 0.000 1.858 178 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 178 A C 1.881 179.522 177.584 0.096 0.000 1.190 178 A CA 1.707 53.781 52.037 0.061 0.000 0.617 178 A CB -0.716 18.305 19.000 0.035 0.000 0.827 178 A HN 0.635 nan 8.150 nan 0.000 0.443 179 E N -0.219 120.054 120.200 0.122 0.000 2.160 179 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 179 E C 2.153 178.966 176.600 0.355 0.000 0.991 179 E CA 0.942 57.475 56.400 0.221 0.000 0.810 179 E CB -0.290 29.518 29.700 0.179 0.000 0.742 179 E HN 0.644 nan 8.360 nan 0.000 0.466 180 A N 0.900 123.890 122.820 0.283 0.000 1.929 180 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 180 A C 2.126 179.809 177.584 0.164 0.000 1.176 180 A CA 0.660 52.851 52.037 0.258 0.000 0.628 180 A CB -0.396 18.715 19.000 0.184 0.000 0.816 180 A HN 0.201 nan 8.150 nan 0.000 0.444 181 L N -0.258 121.022 121.223 0.094 0.000 2.017 181 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 181 L C 2.366 179.234 176.870 -0.003 0.000 1.073 181 L CA 2.498 57.349 54.840 0.019 0.000 0.745 181 L CB -0.367 41.697 42.059 0.008 0.000 0.894 181 L HN 0.429 nan 8.230 nan 0.000 0.432 182 E N -1.349 118.877 120.200 0.043 0.000 2.118 182 E HA -0.302 4.047 4.350 -0.001 0.000 0.195 182 E C 2.043 178.651 176.600 0.013 0.000 0.992 182 E CA 1.605 58.026 56.400 0.035 0.000 0.804 182 E CB -0.430 29.318 29.700 0.080 0.000 0.741 182 E HN 0.621 nan 8.360 nan 0.000 0.458 183 Y N -1.176 119.040 120.300 -0.140 0.000 2.337 183 Y HA 0.091 4.641 4.550 -0.001 0.000 0.293 183 Y C 1.493 177.106 175.900 -0.479 0.000 1.123 183 Y CA 1.696 59.605 58.100 -0.318 0.000 1.201 183 Y CB 0.559 38.703 38.460 -0.527 0.000 1.011 183 Y HN 0.172 nan 8.280 nan 0.000 0.545 184 G N -2.263 106.353 108.800 -0.307 0.000 2.183 184 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.168 184 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.168 184 G C 0.666 175.406 174.900 -0.267 0.000 1.008 184 G CA 0.099 45.018 45.100 -0.302 0.000 0.677 184 G HN 0.281 nan 8.290 nan 0.000 0.498 185 F N 0.820 120.730 119.950 -0.065 0.000 2.325 185 F HA 0.331 4.858 4.527 -0.000 0.000 0.299 185 F C 1.637 177.353 175.800 -0.141 0.000 1.090 185 F CA 1.362 59.301 58.000 -0.102 0.000 1.392 185 F CB -0.058 38.845 39.000 -0.162 0.000 1.053 185 F HN 0.381 nan 8.300 nan 0.000 0.521 186 V N -4.314 115.608 119.914 0.014 0.000 3.181 186 V HA 0.446 4.566 4.120 -0.001 0.000 0.308 186 V C -0.264 175.712 176.094 -0.197 0.000 1.214 186 V CA -0.959 61.281 62.300 -0.101 0.000 1.053 186 V CB 2.036 33.826 31.823 -0.054 0.000 1.069 186 V HN -0.129 nan 8.190 nan 0.000 0.441 187 D N -1.012 119.187 120.400 -0.335 0.000 2.422 187 D HA 0.187 4.827 4.640 -0.001 0.000 0.218 187 D C 0.046 175.875 176.300 -0.785 0.000 1.047 187 D CA 0.888 54.547 54.000 -0.567 0.000 0.885 187 D CB 0.395 40.780 40.800 -0.692 0.000 1.035 187 D HN 0.742 nan 8.370 nan 0.000 0.502 188 H N -0.154 118.836 119.070 -0.135 0.000 2.930 188 H HA 0.420 4.976 4.556 -0.001 0.000 0.371 188 H C -0.416 174.952 175.328 0.066 0.000 1.169 188 H CA -0.590 55.454 56.048 -0.007 0.000 1.157 188 H CB 2.271 32.076 29.762 0.073 0.000 1.789 188 H HN -0.181 nan 8.280 nan 0.000 0.547 189 I N 3.464 124.146 120.570 0.187 0.000 2.291 189 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 189 I C 0.346 176.559 176.117 0.160 0.000 1.050 189 I CA -0.230 61.158 61.300 0.146 0.000 1.245 189 I CB 0.798 38.848 38.000 0.082 0.000 1.405 189 I HN 0.299 nan 8.210 nan 0.000 0.478 190 I N 6.496 127.174 120.570 0.179 0.000 2.365 190 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 190 I C 0.215 176.386 176.117 0.091 0.000 1.004 190 I CA 0.279 61.658 61.300 0.133 0.000 1.311 190 I CB 1.011 39.071 38.000 0.099 0.000 1.401 190 I HN 0.571 nan 8.210 nan 0.000 0.491 191 T N 0.000 114.592 114.554 0.064 0.000 3.816 191 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 191 T CA 0.000 62.132 62.100 0.054 0.000 1.349 191 T CB 0.000 68.895 68.868 0.044 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658