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 1vov_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 N N 0.805 119.512 118.700 0.013 0.000 2.776 3 N HA 0.602 5.342 4.740 -0.000 0.000 0.319 3 N C -0.226 175.286 175.510 0.004 0.000 1.316 3 N CA -0.873 52.184 53.050 0.011 0.000 0.890 3 N CB 0.901 39.394 38.487 0.010 0.000 1.165 3 N HN 0.556 nan 8.380 nan 0.000 0.596 4 K N -0.155 120.241 120.400 -0.007 0.000 5.464 4 K HA -0.213 4.107 4.320 -0.000 0.000 0.546 4 K C -0.476 176.121 176.600 -0.005 0.000 1.400 4 K CA 0.413 56.684 56.287 -0.026 0.000 1.316 4 K CB -1.611 30.860 32.500 -0.049 0.000 1.861 4 K HN 0.527 nan 8.250 nan 0.000 0.307 5 I N -0.682 119.904 120.570 0.027 0.000 3.747 5 I HA 0.315 4.485 4.170 -0.000 0.000 0.250 5 I C 0.706 176.887 176.117 0.106 0.000 1.364 5 I CA -0.605 60.746 61.300 0.085 0.000 0.808 5 I CB -0.094 37.997 38.000 0.152 0.000 1.706 5 I HN 0.565 nan 8.210 nan 0.000 0.795 6 H N 2.578 121.686 119.070 0.063 0.000 2.690 6 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 6 H C -2.052 173.364 175.328 0.148 0.000 1.089 6 H CA -2.599 53.491 56.048 0.070 0.000 1.299 6 H CB 0.719 30.535 29.762 0.091 0.000 1.405 6 H HN 0.324 nan 8.280 nan 0.000 0.463 7 P HA -0.186 nan 4.420 nan 0.000 0.215 7 P C 1.460 178.666 177.300 -0.157 0.000 1.153 7 P CA 1.200 64.225 63.100 -0.124 0.000 0.853 7 P CB 0.520 32.113 31.700 -0.178 0.000 0.788 8 I N -0.134 120.137 120.570 -0.498 0.000 2.423 8 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 8 I C 2.679 178.677 176.117 -0.198 0.000 1.151 8 I CA 1.409 62.502 61.300 -0.345 0.000 1.421 8 I CB -1.351 36.462 38.000 -0.313 0.000 1.079 8 I HN 0.007 nan 8.210 nan 0.000 0.431 9 G N 1.567 110.261 108.800 -0.176 0.000 2.553 9 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 9 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 9 G C 1.389 176.259 174.900 -0.050 0.000 1.195 9 G CA 0.915 46.017 45.100 0.003 0.000 0.779 9 G HN 0.230 nan 8.290 nan 0.000 0.577 10 F N 1.118 121.026 119.950 -0.070 0.000 2.043 10 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 10 F C 2.991 178.782 175.800 -0.015 0.000 1.118 10 F CA 1.901 59.888 58.000 -0.022 0.000 1.202 10 F CB -0.548 38.432 39.000 -0.032 0.000 0.965 10 F HN -0.003 nan 8.300 nan 0.000 0.482 11 R N 0.295 120.892 120.500 0.163 0.000 2.159 11 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 11 R C 2.170 178.494 176.300 0.041 0.000 1.131 11 R CA 1.194 57.340 56.100 0.076 0.000 0.982 11 R CB -0.880 29.433 30.300 0.021 0.000 0.868 11 R HN 0.366 nan 8.270 nan 0.000 0.453 12 L N -0.281 120.902 121.223 -0.066 0.000 2.137 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 12 L C 2.395 179.395 176.870 0.218 0.000 1.085 12 L CA 1.630 56.348 54.840 -0.204 0.000 0.760 12 L CB -0.540 40.955 42.059 -0.940 0.000 0.893 12 L HN 0.388 nan 8.230 nan 0.000 0.434 13 G N -1.326 107.698 108.800 0.373 0.000 2.545 13 G HA2 0.038 3.998 3.960 -0.000 0.000 0.212 13 G HA3 0.038 3.998 3.960 -0.000 0.000 0.212 13 G C 1.375 176.405 174.900 0.217 0.000 1.144 13 G CA -0.043 45.325 45.100 0.446 0.000 0.813 13 G HN 0.053 nan 8.290 nan 0.000 0.531 14 I N 1.440 122.107 120.570 0.162 0.000 3.284 14 I HA 0.078 4.248 4.170 -0.000 0.000 0.231 14 I C 1.685 177.852 176.117 0.083 0.000 1.041 14 I CA 1.367 62.731 61.300 0.107 0.000 1.478 14 I CB -1.331 36.728 38.000 0.097 0.000 1.340 14 I HN 0.142 nan 8.210 nan 0.000 0.449 15 T N 0.433 115.026 114.554 0.065 0.000 3.379 15 T HA 0.557 4.907 4.350 -0.000 0.000 0.274 15 T C 0.043 174.756 174.700 0.023 0.000 1.555 15 T CA -0.408 61.714 62.100 0.037 0.000 1.297 15 T CB -0.202 68.678 68.868 0.020 0.000 1.132 15 T HN 0.276 nan 8.240 nan 0.000 0.722 16 R N 1.251 121.773 120.500 0.036 0.000 2.648 16 R HA 0.106 4.446 4.340 -0.000 0.000 0.214 16 R C -1.672 174.654 176.300 0.044 0.000 1.269 16 R CA -0.248 55.858 56.100 0.011 0.000 0.808 16 R CB -0.724 29.555 30.300 -0.035 0.000 1.444 16 R HN 0.354 nan 8.270 nan 0.000 0.350 17 D N 2.933 123.375 120.400 0.071 0.000 2.772 17 D HA -0.195 4.445 4.640 -0.000 0.000 0.227 17 D C 0.306 176.697 176.300 0.152 0.000 1.114 17 D CA 0.874 54.948 54.000 0.124 0.000 0.832 17 D CB 0.476 41.336 40.800 0.100 0.000 1.154 17 D HN 0.288 nan 8.370 nan 0.000 0.514 18 W N 1.688 123.002 121.300 0.023 0.000 2.073 18 W HA -0.084 4.576 4.660 -0.000 0.000 0.358 18 W C 1.366 177.908 176.519 0.037 0.000 1.321 18 W CA 0.014 57.372 57.345 0.021 0.000 1.317 18 W CB 0.536 29.988 29.460 -0.014 0.000 1.226 18 W HN 0.528 nan 8.180 nan 0.000 0.622 19 E N 0.269 120.643 120.200 0.290 0.000 2.065 19 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 19 E C 1.113 177.905 176.600 0.321 0.000 0.960 19 E CA 0.559 57.096 56.400 0.227 0.000 0.824 19 E CB -0.379 29.395 29.700 0.123 0.000 0.793 19 E HN 0.095 nan 8.360 nan 0.000 0.459 20 S N 2.140 118.105 115.700 0.440 0.000 3.456 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.229 20 S C -0.299 174.390 174.600 0.147 0.000 1.416 20 S CA -0.239 58.213 58.200 0.420 0.000 1.197 20 S CB -0.584 62.861 63.200 0.409 0.000 1.201 20 S HN 0.160 nan 8.310 nan 0.000 0.479 21 R N 1.673 122.291 120.500 0.197 0.000 2.221 21 R HA 0.631 4.971 4.340 -0.000 0.000 0.327 21 R C -0.389 175.989 176.300 0.129 0.000 1.033 21 R CA -0.624 55.456 56.100 -0.033 0.000 0.887 21 R CB 0.348 30.713 30.300 0.109 0.000 1.057 21 R HN 0.472 nan 8.270 nan 0.000 0.455 22 W N 1.368 122.688 121.300 0.033 0.000 2.929 22 W HA 0.307 4.967 4.660 -0.000 0.000 0.363 22 W C -2.123 174.478 176.519 0.136 0.000 1.168 22 W CA -1.274 56.111 57.345 0.066 0.000 1.163 22 W CB 0.409 29.882 29.460 0.023 0.000 1.455 22 W HN 0.456 nan 8.180 nan 0.000 0.568 23 Y N 1.452 121.956 120.300 0.339 0.000 2.332 23 Y HA 0.585 5.135 4.550 -0.000 0.000 0.326 23 Y C 0.131 176.237 175.900 0.343 0.000 0.978 23 Y CA 0.271 58.508 58.100 0.228 0.000 1.205 23 Y CB 1.340 39.864 38.460 0.106 0.000 1.131 23 Y HN 0.656 nan 8.280 nan 0.000 0.462 24 A N 3.134 125.987 122.820 0.055 0.000 1.748 24 A HA 0.756 5.076 4.320 -0.000 0.000 0.171 24 A C 0.886 178.437 177.584 -0.055 0.000 1.736 24 A CA 0.468 52.575 52.037 0.117 0.000 1.179 24 A CB -0.518 18.690 19.000 0.348 0.000 0.961 24 A HN 1.659 nan 8.150 nan 0.000 0.653 25 G N -0.402 108.511 108.800 0.189 0.000 2.545 25 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 25 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 25 G C 0.195 175.076 174.900 -0.032 0.000 1.314 25 G CA 0.360 45.404 45.100 -0.094 0.000 0.906 25 G HN 1.038 nan 8.290 nan 0.000 0.563 26 K N -1.110 119.201 120.400 -0.149 0.000 2.458 26 K HA -0.303 4.017 4.320 -0.000 0.000 0.146 26 K C 1.764 178.360 176.600 -0.006 0.000 1.423 26 K CA 1.882 58.120 56.287 -0.082 0.000 0.757 26 K CB -0.562 31.914 32.500 -0.039 0.000 0.547 26 K HN 0.683 nan 8.250 nan 0.000 1.002 27 K N 1.086 121.498 120.400 0.020 0.000 2.366 27 K HA -0.255 4.065 4.320 -0.000 0.000 0.202 27 K C 2.114 178.789 176.600 0.124 0.000 1.045 27 K CA 1.913 58.234 56.287 0.058 0.000 0.934 27 K CB -0.186 32.335 32.500 0.035 0.000 0.746 27 K HN 0.256 nan 8.250 nan 0.000 0.470 28 Q N -0.088 119.806 119.800 0.156 0.000 2.077 28 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 28 Q C 1.572 177.725 176.000 0.254 0.000 0.989 28 Q CA 1.655 57.568 55.803 0.184 0.000 0.853 28 Q CB -0.599 28.252 28.738 0.189 0.000 0.907 28 Q HN 0.380 nan 8.270 nan 0.000 0.418 29 Y N 0.778 121.135 120.300 0.095 0.000 2.425 29 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 29 Y C 2.115 178.060 175.900 0.074 0.000 1.170 29 Y CA 1.611 59.779 58.100 0.114 0.000 1.304 29 Y CB -0.370 38.137 38.460 0.077 0.000 0.972 29 Y HN 0.269 nan 8.280 nan 0.000 0.558 30 R N -2.149 118.472 120.500 0.202 0.000 2.146 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.206 30 R C 1.856 178.204 176.300 0.081 0.000 1.049 30 R CA 1.097 57.268 56.100 0.118 0.000 1.029 30 R CB -0.507 29.853 30.300 0.099 0.000 0.949 30 R HN 0.259 nan 8.270 nan 0.000 0.471 31 H N 0.866 119.953 119.070 0.028 0.000 2.332 31 H HA 0.139 4.695 4.556 -0.000 0.000 0.316 31 H C 1.990 177.301 175.328 -0.027 0.000 1.069 31 H CA 1.023 57.071 56.048 -0.001 0.000 1.484 31 H CB -0.026 29.734 29.762 -0.004 0.000 1.496 31 H HN 0.150 nan 8.280 nan 0.000 0.623 32 L N 0.847 122.179 121.223 0.182 0.000 1.978 32 L HA -0.194 4.146 4.340 -0.000 0.000 0.218 32 L C 2.565 179.395 176.870 -0.067 0.000 1.075 32 L CA 1.707 56.562 54.840 0.025 0.000 0.767 32 L CB -0.754 41.279 42.059 -0.044 0.000 0.890 32 L HN 0.261 nan 8.230 nan 0.000 0.434 33 L N -0.626 120.551 121.223 -0.077 0.000 2.079 33 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 33 L C 2.567 179.401 176.870 -0.060 0.000 1.081 33 L CA 1.600 56.369 54.840 -0.117 0.000 0.752 33 L CB -0.219 41.781 42.059 -0.098 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 L N 0.056 121.261 121.223 -0.030 0.000 2.079 34 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 34 L C 2.653 179.489 176.870 -0.056 0.000 1.081 34 L CA 1.989 56.802 54.840 -0.045 0.000 0.752 34 L CB -0.436 41.577 42.059 -0.077 0.000 0.896 34 L HN 0.435 nan 8.230 nan 0.000 0.433 35 E N -0.344 119.829 120.200 -0.046 0.000 2.153 35 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 35 E C 1.346 177.909 176.600 -0.062 0.000 0.988 35 E CA 1.610 57.986 56.400 -0.041 0.000 0.811 35 E CB -0.348 29.348 29.700 -0.006 0.000 0.746 35 E HN 0.563 nan 8.360 nan 0.000 0.466 36 D N 1.201 121.549 120.400 -0.087 0.000 2.116 36 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 36 D C 2.008 178.278 176.300 -0.050 0.000 0.998 36 D CA 1.699 55.645 54.000 -0.090 0.000 0.836 36 D CB -0.430 40.310 40.800 -0.100 0.000 0.951 36 D HN 0.323 nan 8.370 nan 0.000 0.449 37 Q N 0.077 119.853 119.800 -0.040 0.000 2.123 37 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 37 Q C 2.113 178.090 176.000 -0.037 0.000 0.966 37 Q CA 0.731 56.514 55.803 -0.034 0.000 0.845 37 Q CB -0.220 28.497 28.738 -0.035 0.000 0.907 37 Q HN 0.238 nan 8.270 nan 0.000 0.439 38 R N 0.507 120.982 120.500 -0.041 0.000 2.094 38 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 38 R C 1.972 178.253 176.300 -0.032 0.000 1.137 38 R CA 1.655 57.732 56.100 -0.037 0.000 0.943 38 R CB -0.320 29.957 30.300 -0.038 0.000 0.850 38 R HN 0.300 nan 8.270 nan 0.000 0.433 39 I N -0.071 120.478 120.570 -0.034 0.000 2.252 39 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 39 I C 2.565 178.668 176.117 -0.023 0.000 1.102 39 I CA 1.175 62.457 61.300 -0.031 0.000 1.385 39 I CB -0.353 37.623 38.000 -0.041 0.000 1.064 39 I HN 0.173 nan 8.210 nan 0.000 0.414 40 R N 1.082 121.568 120.500 -0.024 0.000 2.103 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 40 R C 2.510 178.802 176.300 -0.013 0.000 1.132 40 R CA 1.926 58.018 56.100 -0.014 0.000 0.925 40 R CB -1.159 29.131 30.300 -0.017 0.000 0.842 40 R HN 0.473 nan 8.270 nan 0.000 0.430 41 G N 0.927 109.713 108.800 -0.023 0.000 2.597 41 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 41 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 41 G C 1.339 176.229 174.900 -0.016 0.000 1.135 41 G CA 1.239 46.324 45.100 -0.025 0.000 0.759 41 G HN 0.161 nan 8.290 nan 0.000 0.595 42 L N -0.112 121.103 121.223 -0.012 0.000 2.013 42 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 42 L C 2.909 179.782 176.870 0.005 0.000 1.081 42 L CA 1.063 55.899 54.840 -0.006 0.000 0.751 42 L CB -0.708 41.346 42.059 -0.009 0.000 0.901 42 L HN 0.363 nan 8.230 nan 0.000 0.440 43 L N -1.091 120.136 121.223 0.006 0.000 2.064 43 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 43 L C 2.077 178.971 176.870 0.041 0.000 1.077 43 L CA 1.851 56.701 54.840 0.017 0.000 0.766 43 L CB -1.216 40.848 42.059 0.010 0.000 0.890 43 L HN 0.228 nan 8.230 nan 0.000 0.435 44 E N 0.815 121.041 120.200 0.044 0.000 2.017 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 44 E C 2.158 178.813 176.600 0.091 0.000 0.997 44 E CA 1.867 58.317 56.400 0.083 0.000 0.804 44 E CB -0.286 29.446 29.700 0.054 0.000 0.757 44 E HN 0.587 nan 8.360 nan 0.000 0.448 45 K N 0.611 121.024 120.400 0.021 0.000 2.211 45 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 45 K C 1.987 178.614 176.600 0.044 0.000 1.050 45 K CA 0.582 56.869 56.287 0.001 0.000 0.945 45 K CB 0.063 32.547 32.500 -0.028 0.000 0.732 45 K HN 0.041 nan 8.250 nan 0.000 0.451 46 E N 0.886 121.112 120.200 0.043 0.000 2.026 46 E HA -0.178 4.172 4.350 -0.000 0.000 0.206 46 E C 0.917 177.550 176.600 0.054 0.000 1.028 46 E CA 1.480 57.903 56.400 0.038 0.000 0.845 46 E CB -0.060 29.657 29.700 0.028 0.000 0.772 46 E HN 0.165 nan 8.360 nan 0.000 0.462 47 L N 0.238 121.504 121.223 0.071 0.000 3.141 47 L HA 0.147 4.487 4.340 -0.000 0.000 0.263 47 L C 0.805 177.733 176.870 0.096 0.000 1.312 47 L CA -0.179 54.701 54.840 0.065 0.000 1.012 47 L CB 0.058 42.136 42.059 0.032 0.000 1.408 47 L HN 0.034 nan 8.230 nan 0.000 0.559 48 Y N 1.144 121.438 120.300 -0.010 0.000 2.365 48 Y HA -0.304 4.246 4.550 -0.000 0.000 0.287 48 Y C 2.567 178.454 175.900 -0.023 0.000 1.162 48 Y CA 1.601 59.691 58.100 -0.017 0.000 1.260 48 Y CB 0.104 38.552 38.460 -0.021 0.000 0.976 48 Y HN 0.511 nan 8.280 nan 0.000 0.548 49 S N -0.816 114.903 115.700 0.032 0.000 2.481 49 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 49 S C 2.264 176.822 174.600 -0.070 0.000 0.996 49 S CA 0.510 58.692 58.200 -0.031 0.000 0.942 49 S CB -0.772 62.436 63.200 0.014 0.000 0.768 49 S HN 0.435 nan 8.310 nan 0.000 0.520 50 A N 1.963 124.747 122.820 -0.060 0.000 1.948 50 A HA 0.310 4.630 4.320 -0.000 0.000 0.220 50 A C 1.928 179.457 177.584 -0.091 0.000 1.177 50 A CA 1.329 53.332 52.037 -0.057 0.000 0.636 50 A CB -1.458 17.520 19.000 -0.038 0.000 0.815 50 A HN 1.701 nan 8.150 nan 0.000 0.449 51 G N -1.029 107.671 108.800 -0.167 0.000 2.207 51 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 51 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 51 G C 0.105 174.910 174.900 -0.159 0.000 1.053 51 G CA -0.011 44.977 45.100 -0.188 0.000 0.764 51 G HN 1.434 nan 8.290 nan 0.000 0.495 52 L N -2.490 118.629 121.223 -0.173 0.000 2.472 52 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 52 L C 1.172 177.981 176.870 -0.101 0.000 1.254 52 L CA 0.731 55.513 54.840 -0.096 0.000 0.823 52 L CB 0.654 42.675 42.059 -0.064 0.000 1.096 52 L HN 0.977 nan 8.230 nan 0.000 0.521 53 A N 0.788 123.586 122.820 -0.037 0.000 2.654 53 A HA 0.339 4.659 4.320 -0.000 0.000 0.203 53 A C 0.468 178.044 177.584 -0.014 0.000 1.306 53 A CA -0.303 51.702 52.037 -0.053 0.000 1.041 53 A CB 0.260 19.223 19.000 -0.061 0.000 1.217 53 A HN 0.742 nan 8.150 nan 0.000 0.510 54 R N 0.150 120.684 120.500 0.056 0.000 2.983 54 R HA 0.356 4.696 4.340 -0.000 0.000 0.290 54 R C -1.806 174.559 176.300 0.108 0.000 1.327 54 R CA -0.173 55.989 56.100 0.104 0.000 1.062 54 R CB 1.418 31.840 30.300 0.204 0.000 1.307 54 R HN 0.025 nan 8.270 nan 0.000 0.389 55 V N 4.034 123.987 119.914 0.065 0.000 2.162 55 V HA 0.121 4.241 4.120 -0.000 0.000 0.255 55 V C -0.296 175.836 176.094 0.064 0.000 1.304 55 V CA -0.364 61.967 62.300 0.051 0.000 1.198 55 V CB 0.248 32.101 31.823 0.049 0.000 1.333 55 V HN 0.623 nan 8.190 nan 0.000 0.493 56 D N 3.737 124.167 120.400 0.050 0.000 2.372 56 D HA 0.505 5.145 4.640 -0.000 0.000 0.243 56 D C -0.213 176.125 176.300 0.063 0.000 1.121 56 D CA 0.287 54.325 54.000 0.064 0.000 0.898 56 D CB 1.123 41.940 40.800 0.028 0.000 1.202 56 D HN 0.380 nan 8.370 nan 0.000 0.428 57 I N 0.879 121.515 120.570 0.110 0.000 2.534 57 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 57 I C -0.405 175.805 176.117 0.156 0.000 1.077 57 I CA -0.565 60.806 61.300 0.119 0.000 1.051 57 I CB 1.952 40.050 38.000 0.164 0.000 1.234 57 I HN 0.212 nan 8.210 nan 0.000 0.425 58 E N 5.954 126.214 120.200 0.101 0.000 3.167 58 E HA 0.261 4.611 4.350 -0.000 0.000 0.212 58 E C -0.539 176.113 176.600 0.085 0.000 1.143 58 E CA -0.472 55.998 56.400 0.116 0.000 1.002 58 E CB 0.739 30.484 29.700 0.074 0.000 1.315 58 E HN 0.404 nan 8.360 nan 0.000 0.422 59 R N 1.427 121.985 120.500 0.096 0.000 4.113 59 R HA 0.160 4.500 4.340 -0.000 0.000 0.179 59 R C 0.420 176.755 176.300 0.059 0.000 1.781 59 R CA -0.200 55.874 56.100 -0.042 0.000 1.402 59 R CB -0.249 29.808 30.300 -0.406 0.000 1.375 59 R HN 0.239 nan 8.270 nan 0.000 0.786 60 A N 1.511 124.367 122.820 0.061 0.000 2.492 60 A HA 0.235 4.555 4.320 -0.000 0.000 0.236 60 A C 0.728 178.347 177.584 0.058 0.000 1.078 60 A CA -0.068 52.017 52.037 0.080 0.000 0.773 60 A CB 0.196 19.227 19.000 0.052 0.000 1.023 60 A HN 0.693 nan 8.150 nan 0.000 0.504 61 A N 2.628 125.499 122.820 0.085 0.000 2.509 61 A HA 0.300 4.620 4.320 -0.000 0.000 0.282 61 A C 0.576 178.174 177.584 0.023 0.000 1.159 61 A CA 0.809 52.886 52.037 0.067 0.000 0.863 61 A CB -0.861 18.189 19.000 0.082 0.000 1.029 61 A HN 1.130 nan 8.150 nan 0.000 0.542 62 D N 0.871 121.267 120.400 -0.007 0.000 3.039 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 62 D C -0.365 175.920 176.300 -0.026 0.000 1.179 62 D CA 1.500 55.483 54.000 -0.028 0.000 0.880 62 D CB -1.367 39.423 40.800 -0.018 0.000 1.115 62 D HN 0.743 nan 8.370 nan 0.000 0.416 63 N N 0.274 118.962 118.700 -0.019 0.000 2.664 63 N HA 0.166 4.906 4.740 -0.000 0.000 0.287 63 N C 0.120 175.620 175.510 -0.017 0.000 1.869 63 N CA -0.211 52.830 53.050 -0.015 0.000 0.832 63 N CB 1.255 39.741 38.487 -0.001 0.000 1.293 63 N HN -0.058 nan 8.380 nan 0.000 0.498 64 V N 0.551 120.439 119.914 -0.043 0.000 3.230 64 V HA 0.103 4.223 4.120 -0.000 0.000 0.302 64 V C 1.396 177.474 176.094 -0.028 0.000 1.158 64 V CA 0.871 63.140 62.300 -0.051 0.000 1.279 64 V CB 0.836 32.598 31.823 -0.101 0.000 0.983 64 V HN 0.536 nan 8.190 nan 0.000 0.506 65 A N 1.875 124.685 122.820 -0.017 0.000 1.922 65 A HA 0.638 4.958 4.320 -0.000 0.000 0.192 65 A C 0.380 177.955 177.584 -0.014 0.000 2.007 65 A CA 0.650 52.682 52.037 -0.009 0.000 1.054 65 A CB 0.200 19.204 19.000 0.008 0.000 1.106 65 A HN 1.428 nan 8.150 nan 0.000 0.639 66 V N 0.153 120.067 119.914 -0.001 0.000 3.553 66 V HA -0.122 3.998 4.120 -0.000 0.000 0.508 66 V C -0.428 175.650 176.094 -0.026 0.000 0.682 66 V CA 1.009 63.307 62.300 -0.004 0.000 2.060 66 V CB -1.402 30.411 31.823 -0.016 0.000 2.485 66 V HN 0.896 nan 8.190 nan 0.000 0.510 67 T N 3.731 118.258 114.554 -0.044 0.000 3.477 67 T HA 0.381 4.731 4.350 -0.000 0.000 0.277 67 T C -0.385 174.202 174.700 -0.189 0.000 1.090 67 T CA -0.333 61.702 62.100 -0.108 0.000 1.635 67 T CB 0.864 69.664 68.868 -0.114 0.000 0.817 67 T HN 0.753 nan 8.240 nan 0.000 0.609 68 V N 2.949 122.786 119.914 -0.130 0.000 2.843 68 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 68 V C 0.615 176.594 176.094 -0.193 0.000 1.065 68 V CA -0.356 61.877 62.300 -0.112 0.000 1.116 68 V CB 0.260 32.062 31.823 -0.034 0.000 0.968 68 V HN 0.663 nan 8.190 nan 0.000 0.487 69 H N 2.103 121.167 119.070 -0.010 0.000 2.467 69 H HA 0.630 5.186 4.556 -0.000 0.000 0.331 69 H C -0.514 174.795 175.328 -0.032 0.000 1.120 69 H CA -0.255 55.782 56.048 -0.018 0.000 1.270 69 H CB 1.936 31.686 29.762 -0.021 0.000 1.466 69 H HN 0.424 nan 8.280 nan 0.000 0.504 70 V N 1.346 121.312 119.914 0.088 0.000 2.962 70 V HA 0.353 4.473 4.120 -0.000 0.000 0.313 70 V C 1.026 177.124 176.094 0.007 0.000 1.099 70 V CA -0.500 61.812 62.300 0.020 0.000 0.971 70 V CB 1.590 33.411 31.823 -0.003 0.000 1.028 70 V HN 0.933 nan 8.190 nan 0.000 0.430 71 A N 2.499 125.303 122.820 -0.028 0.000 1.830 71 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 71 A C 1.071 178.644 177.584 -0.018 0.000 1.218 71 A CA 1.113 53.131 52.037 -0.033 0.000 0.628 71 A CB -0.503 18.463 19.000 -0.057 0.000 0.860 71 A HN 0.712 nan 8.150 nan 0.000 0.454 72 K N 1.165 121.552 120.400 -0.021 0.000 2.491 72 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 72 K C -1.874 174.723 176.600 -0.004 0.000 1.026 72 K CA -1.018 55.261 56.287 -0.012 0.000 1.070 72 K CB 0.088 32.580 32.500 -0.013 0.000 0.887 72 K HN 0.373 nan 8.250 nan 0.000 0.481 73 P HA -0.162 nan 4.420 nan 0.000 0.212 73 P C 1.000 178.302 177.300 0.003 0.000 1.180 73 P CA 0.912 64.015 63.100 0.006 0.000 0.770 73 P CB 0.077 31.780 31.700 0.005 0.000 0.568 74 G N -1.257 107.544 108.800 0.003 0.000 2.848 74 G HA2 0.038 3.998 3.960 -0.000 0.000 0.208 74 G HA3 0.038 3.998 3.960 -0.000 0.000 0.208 74 G C 1.555 176.454 174.900 -0.001 0.000 1.152 74 G CA 0.072 45.173 45.100 0.000 0.000 0.789 74 G HN 0.183 nan 8.290 nan 0.000 0.531 75 V N 0.895 120.809 119.914 -0.001 0.000 2.332 75 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 75 V C 2.950 179.042 176.094 -0.003 0.000 1.055 75 V CA 1.665 63.963 62.300 -0.002 0.000 1.038 75 V CB -0.642 31.179 31.823 -0.003 0.000 0.651 75 V HN 0.282 nan 8.190 nan 0.000 0.450 76 V N 0.257 120.169 119.914 -0.005 0.000 2.332 76 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 76 V C 2.317 178.408 176.094 -0.005 0.000 1.055 76 V CA 1.715 64.012 62.300 -0.006 0.000 1.038 76 V CB -0.793 31.024 31.823 -0.008 0.000 0.651 76 V HN 0.436 nan 8.190 nan 0.000 0.450 77 I N 0.362 120.929 120.570 -0.005 0.000 2.657 77 I HA 0.043 4.213 4.170 -0.000 0.000 0.261 77 I C 1.273 177.388 176.117 -0.003 0.000 1.212 77 I CA 1.555 62.852 61.300 -0.005 0.000 1.453 77 I CB -2.132 35.865 38.000 -0.005 0.000 1.092 77 I HN 0.563 nan 8.210 nan 0.000 0.452 78 G N 1.736 110.535 108.800 -0.002 0.000 2.483 78 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.521 78 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.521 78 G C 0.405 175.304 174.900 -0.001 0.000 1.278 78 G CA -0.264 44.836 45.100 -0.001 0.000 0.965 78 G HN 0.427 nan 8.290 nan 0.000 0.504 79 R N 0.448 120.948 120.500 -0.000 0.000 3.385 79 R HA 0.461 4.801 4.340 -0.000 0.000 0.236 79 R C 1.323 177.623 176.300 -0.000 0.000 1.663 79 R CA 1.047 57.148 56.100 0.000 0.000 1.444 79 R CB -0.419 29.882 30.300 0.001 0.000 1.218 79 R HN 2.236 nan 8.270 nan 0.000 0.575 80 G N -0.968 107.832 108.800 -0.000 0.000 3.505 80 G HA2 0.024 3.984 3.960 -0.000 0.000 0.210 80 G HA3 0.024 3.984 3.960 -0.000 0.000 0.210 80 G C 0.335 175.234 174.900 -0.001 0.000 1.047 80 G CA -0.405 44.695 45.100 -0.001 0.000 0.884 80 G HN 0.863 nan 8.290 nan 0.000 0.434 81 G N 0.183 108.982 108.800 -0.002 0.000 2.273 81 G HA2 0.491 4.451 3.960 -0.000 0.000 0.208 81 G HA3 0.491 4.451 3.960 -0.000 0.000 0.208 81 G C -0.259 174.639 174.900 -0.003 0.000 1.779 81 G CA 0.702 45.800 45.100 -0.003 0.000 1.173 81 G HN 0.557 nan 8.290 nan 0.000 0.616 82 E N 1.082 121.280 120.200 -0.003 0.000 3.312 82 E HA 0.267 4.617 4.350 -0.000 0.000 0.178 82 E C 2.087 178.686 176.600 -0.003 0.000 1.204 82 E CA -0.041 56.357 56.400 -0.003 0.000 1.335 82 E CB -0.021 29.678 29.700 -0.002 0.000 1.680 82 E HN 0.282 nan 8.360 nan 0.000 0.503 83 R N 1.242 121.740 120.500 -0.003 0.000 2.200 83 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 83 R C 2.227 178.524 176.300 -0.005 0.000 1.127 83 R CA 0.922 57.020 56.100 -0.003 0.000 0.989 83 R CB -0.362 29.937 30.300 -0.001 0.000 0.869 83 R HN 0.338 nan 8.270 nan 0.000 0.459 84 I N 0.541 121.107 120.570 -0.005 0.000 2.145 84 I HA -0.363 3.807 4.170 -0.000 0.000 0.244 84 I C 2.293 178.405 176.117 -0.008 0.000 1.075 84 I CA 1.708 63.004 61.300 -0.008 0.000 1.332 84 I CB -0.097 37.899 38.000 -0.008 0.000 1.033 84 I HN 0.143 nan 8.210 nan 0.000 0.410 85 R N 0.586 121.082 120.500 -0.007 0.000 2.062 85 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 85 R C 2.072 178.367 176.300 -0.008 0.000 1.128 85 R CA 2.034 58.129 56.100 -0.008 0.000 0.960 85 R CB -1.032 29.264 30.300 -0.006 0.000 0.855 85 R HN 0.351 nan 8.270 nan 0.000 0.432 86 V N 1.278 121.189 119.914 -0.006 0.000 2.370 86 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 86 V C 2.285 178.374 176.094 -0.008 0.000 1.068 86 V CA 2.067 64.364 62.300 -0.006 0.000 1.061 86 V CB -0.566 31.254 31.823 -0.004 0.000 0.656 86 V HN 0.289 nan 8.190 nan 0.000 0.455 87 L N -0.533 120.686 121.223 -0.008 0.000 2.056 87 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 87 L C 2.654 179.516 176.870 -0.013 0.000 1.078 87 L CA 1.782 56.616 54.840 -0.010 0.000 0.749 87 L CB -0.626 41.427 42.059 -0.010 0.000 0.901 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 R N 0.238 120.730 120.500 -0.013 0.000 2.285 88 R HA -0.168 4.172 4.340 -0.000 0.000 0.213 88 R C 1.878 178.169 176.300 -0.015 0.000 1.068 88 R CA 1.124 57.215 56.100 -0.016 0.000 1.004 88 R CB 0.119 30.411 30.300 -0.014 0.000 0.873 88 R HN 0.422 nan 8.270 nan 0.000 0.467 89 E N -0.521 119.671 120.200 -0.013 0.000 2.514 89 E HA -0.058 4.292 4.350 -0.000 0.000 0.215 89 E C 1.268 177.861 176.600 -0.013 0.000 0.946 89 E CA -0.178 56.214 56.400 -0.013 0.000 1.038 89 E CB 0.300 29.994 29.700 -0.010 0.000 1.069 89 E HN 0.230 nan 8.360 nan 0.000 0.503 90 E N 1.724 121.917 120.200 -0.012 0.000 2.008 90 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 90 E C 2.335 178.926 176.600 -0.015 0.000 0.986 90 E CA 1.219 57.612 56.400 -0.012 0.000 0.807 90 E CB -0.358 29.336 29.700 -0.010 0.000 0.766 90 E HN 0.447 nan 8.360 nan 0.000 0.450 91 L N -0.724 120.488 121.223 -0.018 0.000 2.263 91 L HA -0.060 4.280 4.340 -0.000 0.000 0.216 91 L C 2.351 179.205 176.870 -0.026 0.000 1.111 91 L CA 1.753 56.578 54.840 -0.024 0.000 0.773 91 L CB -0.660 41.382 42.059 -0.029 0.000 0.906 91 L HN 0.063 nan 8.230 nan 0.000 0.439 92 A N 0.540 123.346 122.820 -0.023 0.000 1.930 92 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 92 A C 2.329 179.900 177.584 -0.020 0.000 1.175 92 A CA 1.223 53.246 52.037 -0.023 0.000 0.627 92 A CB -0.333 18.655 19.000 -0.020 0.000 0.815 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 K N -0.338 120.052 120.400 -0.017 0.000 2.032 93 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 93 K C 1.976 178.567 176.600 -0.015 0.000 1.048 93 K CA 1.422 57.701 56.287 -0.014 0.000 0.927 93 K CB -0.725 31.768 32.500 -0.012 0.000 0.712 93 K HN 0.568 nan 8.250 nan 0.000 0.441 94 L N 0.934 122.147 121.223 -0.017 0.000 2.044 94 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 94 L C 0.368 177.227 176.870 -0.020 0.000 1.075 94 L CA 1.345 56.175 54.840 -0.016 0.000 0.747 94 L CB 0.109 42.156 42.059 -0.020 0.000 0.903 94 L HN 0.251 nan 8.230 nan 0.000 0.435 95 T N -3.064 111.474 114.554 -0.027 0.000 3.176 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.337 95 T C 0.131 174.809 174.700 -0.037 0.000 0.957 95 T CA -0.240 61.839 62.100 -0.035 0.000 1.092 95 T CB 0.869 69.709 68.868 -0.048 0.000 1.018 95 T HN 0.148 nan 8.240 nan 0.000 0.473 96 G N 2.572 111.352 108.800 -0.032 0.000 3.581 96 G HA2 0.210 4.170 3.960 -0.000 0.000 0.255 96 G HA3 0.210 4.170 3.960 -0.000 0.000 0.255 96 G C 0.892 175.772 174.900 -0.034 0.000 1.121 96 G CA -0.750 44.332 45.100 -0.030 0.000 1.739 96 G HN 0.567 nan 8.290 nan 0.000 0.646 97 K N 1.152 121.526 120.400 -0.042 0.000 2.630 97 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 97 K C 0.494 177.070 176.600 -0.040 0.000 1.024 97 K CA -0.503 55.756 56.287 -0.047 0.000 1.157 97 K CB -0.324 32.137 32.500 -0.065 0.000 0.899 97 K HN 0.351 nan 8.250 nan 0.000 0.501 98 N N 0.879 119.559 118.700 -0.032 0.000 2.537 98 N HA -0.176 4.564 4.740 -0.000 0.000 0.286 98 N C -1.219 174.274 175.510 -0.029 0.000 1.245 98 N CA 0.534 53.568 53.050 -0.026 0.000 0.704 98 N CB -0.651 37.823 38.487 -0.021 0.000 0.910 98 N HN 0.135 nan 8.380 nan 0.000 0.542 99 V N 1.036 120.932 119.914 -0.030 0.000 2.482 99 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 99 V C 0.421 176.499 176.094 -0.025 0.000 1.026 99 V CA -0.236 62.044 62.300 -0.032 0.000 0.856 99 V CB 1.532 33.328 31.823 -0.046 0.000 1.001 99 V HN 0.595 nan 8.190 nan 0.000 0.424 100 A N 6.181 128.989 122.820 -0.020 0.000 2.507 100 A HA 0.518 4.838 4.320 -0.000 0.000 0.235 100 A C -0.271 177.301 177.584 -0.020 0.000 1.070 100 A CA 0.022 52.049 52.037 -0.016 0.000 0.768 100 A CB 0.295 19.288 19.000 -0.011 0.000 1.011 100 A HN 1.388 nan 8.150 nan 0.000 0.502 101 L N 2.805 124.017 121.223 -0.019 0.000 2.318 101 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 101 L C -0.989 175.867 176.870 -0.024 0.000 1.008 101 L CA -0.519 54.307 54.840 -0.022 0.000 0.846 101 L CB 0.613 42.660 42.059 -0.020 0.000 1.220 101 L HN 0.734 nan 8.230 nan 0.000 0.423 102 N N 4.315 122.996 118.700 -0.031 0.000 2.362 102 N HA 0.667 5.407 4.740 -0.000 0.000 0.298 102 N C -1.204 174.269 175.510 -0.062 0.000 1.048 102 N CA -0.404 52.622 53.050 -0.040 0.000 0.858 102 N CB 2.763 41.226 38.487 -0.039 0.000 1.218 102 N HN 0.247 nan 8.380 nan 0.000 0.488 103 V N 0.791 120.664 119.914 -0.067 0.000 3.049 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 103 V C -0.592 175.445 176.094 -0.095 0.000 1.148 103 V CA -0.814 61.433 62.300 -0.088 0.000 0.990 103 V CB 2.544 34.336 31.823 -0.052 0.000 1.039 103 V HN 0.532 nan 8.190 nan 0.000 0.430 104 Q N 0.750 120.472 119.800 -0.130 0.000 2.687 104 Q HA 0.571 4.911 4.340 -0.000 0.000 0.305 104 Q C -0.707 175.332 176.000 0.065 0.000 1.006 104 Q CA -0.717 55.060 55.803 -0.043 0.000 0.763 104 Q CB 3.013 31.697 28.738 -0.090 0.000 1.506 104 Q HN 0.862 nan 8.270 nan 0.000 0.459 105 E N -0.275 120.011 120.200 0.144 0.000 2.961 105 E HA 0.581 4.931 4.350 -0.000 0.000 0.254 105 E C -1.056 175.632 176.600 0.146 0.000 1.192 105 E CA -0.624 55.842 56.400 0.110 0.000 1.069 105 E CB 1.403 31.136 29.700 0.055 0.000 1.338 105 E HN 0.208 nan 8.360 nan 0.000 0.596 106 V N 2.556 122.496 119.914 0.043 0.000 2.516 106 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 106 V C -0.699 175.374 176.094 -0.034 0.000 0.992 106 V CA -0.693 61.595 62.300 -0.021 0.000 0.857 106 V CB 0.961 32.770 31.823 -0.024 0.000 1.047 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 Q N 2.921 122.696 119.800 -0.042 0.000 2.354 107 Q HA 0.420 4.760 4.340 -0.000 0.000 0.244 107 Q C 0.464 176.440 176.000 -0.041 0.000 0.969 107 Q CA -0.334 55.450 55.803 -0.032 0.000 0.885 107 Q CB 0.759 29.482 28.738 -0.025 0.000 1.241 107 Q HN 0.540 nan 8.270 nan 0.000 0.461 108 N N 1.748 120.432 118.700 -0.027 0.000 2.663 108 N HA -0.107 4.633 4.740 -0.000 0.000 0.263 108 N C -1.929 173.563 175.510 -0.029 0.000 1.109 108 N CA 0.646 53.682 53.050 -0.024 0.000 0.701 108 N CB -0.115 38.357 38.487 -0.025 0.000 0.879 108 N HN 0.704 nan 8.380 nan 0.000 0.550 109 P HA -0.132 nan 4.420 nan 0.000 0.218 109 P C 1.214 178.502 177.300 -0.020 0.000 1.149 109 P CA 1.084 64.166 63.100 -0.030 0.000 0.817 109 P CB 0.155 31.838 31.700 -0.028 0.000 0.785 110 N N 0.109 118.803 118.700 -0.010 0.000 2.205 110 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 110 N C 1.369 176.882 175.510 0.006 0.000 1.015 110 N CA 0.988 54.039 53.050 0.002 0.000 0.862 110 N CB -0.680 37.812 38.487 0.008 0.000 0.986 110 N HN 0.138 nan 8.380 nan 0.000 0.429 111 L N -0.640 120.581 121.223 -0.003 0.000 2.872 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.245 111 L C -0.412 176.445 176.870 -0.022 0.000 1.211 111 L CA -0.157 54.682 54.840 -0.003 0.000 1.013 111 L CB 0.405 42.461 42.059 -0.005 0.000 1.326 111 L HN -0.041 nan 8.230 nan 0.000 0.525 112 S N 0.210 115.894 115.700 -0.026 0.000 2.406 112 S HA 0.378 4.848 4.470 -0.000 0.000 0.224 112 S C 1.102 175.684 174.600 -0.030 0.000 1.426 112 S CA -0.295 57.880 58.200 -0.042 0.000 1.179 112 S CB 1.654 64.819 63.200 -0.058 0.000 1.042 112 S HN 0.311 nan 8.310 nan 0.000 0.479 113 A N 4.650 127.466 122.820 -0.007 0.000 1.940 113 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 113 A C -0.636 176.944 177.584 -0.007 0.000 1.176 113 A CA 1.443 53.511 52.037 0.051 0.000 0.631 113 A CB -1.518 17.565 19.000 0.139 0.000 0.814 113 A HN 0.498 nan 8.150 nan 0.000 0.446 114 P HA -0.114 nan 4.420 nan 0.000 0.221 114 P C 1.391 178.595 177.300 -0.159 0.000 1.145 114 P CA 0.806 63.780 63.100 -0.209 0.000 0.795 114 P CB 0.042 31.639 31.700 -0.171 0.000 0.775 115 L N -1.825 119.331 121.223 -0.113 0.000 2.316 115 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 115 L C 1.965 178.779 176.870 -0.093 0.000 1.070 115 L CA 0.555 55.324 54.840 -0.119 0.000 0.820 115 L CB -0.120 41.883 42.059 -0.092 0.000 0.992 115 L HN -0.228 nan 8.230 nan 0.000 0.466 116 V N 0.055 119.939 119.914 -0.050 0.000 2.453 116 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 116 V C 2.700 178.784 176.094 -0.018 0.000 1.048 116 V CA 1.483 63.767 62.300 -0.026 0.000 1.049 116 V CB -0.855 30.969 31.823 0.003 0.000 0.672 116 V HN 0.497 nan 8.190 nan 0.000 0.457 117 A N -0.366 122.461 122.820 0.011 0.000 2.024 117 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 117 A C 2.185 179.753 177.584 -0.026 0.000 1.164 117 A CA 1.962 54.029 52.037 0.048 0.000 0.643 117 A CB -0.433 18.647 19.000 0.134 0.000 0.806 117 A HN 0.668 nan 8.150 nan 0.000 0.451 118 Q N -0.893 118.858 119.800 -0.082 0.000 2.050 118 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 118 Q C 2.343 178.283 176.000 -0.100 0.000 0.980 118 Q CA 1.491 57.226 55.803 -0.114 0.000 0.840 118 Q CB -0.318 28.265 28.738 -0.258 0.000 0.898 118 Q HN 0.746 nan 8.270 nan 0.000 0.424 119 R N 0.917 121.355 120.500 -0.104 0.000 2.119 119 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 119 R C 2.045 178.249 176.300 -0.160 0.000 1.146 119 R CA 1.736 57.763 56.100 -0.122 0.000 0.962 119 R CB -0.352 29.902 30.300 -0.077 0.000 0.863 119 R HN 0.137 nan 8.270 nan 0.000 0.442 120 V N 1.187 121.039 119.914 -0.104 0.000 2.220 120 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 120 V C 2.627 178.638 176.094 -0.138 0.000 1.049 120 V CA 2.111 64.351 62.300 -0.099 0.000 1.003 120 V CB -1.134 30.664 31.823 -0.041 0.000 0.634 120 V HN 0.597 nan 8.190 nan 0.000 0.444 121 A N -0.220 122.538 122.820 -0.104 0.000 1.948 121 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 121 A C 2.123 179.617 177.584 -0.150 0.000 1.177 121 A CA 2.191 54.167 52.037 -0.101 0.000 0.636 121 A CB -0.598 18.380 19.000 -0.037 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.449 122 E N -0.431 119.647 120.200 -0.204 0.000 2.204 122 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 122 E C 1.859 178.033 176.600 -0.711 0.000 0.989 122 E CA 1.150 57.358 56.400 -0.320 0.000 0.824 122 E CB -0.159 29.368 29.700 -0.288 0.000 0.756 122 E HN 0.778 nan 8.360 nan 0.000 0.477 123 Q N -0.027 119.325 119.800 -0.748 0.000 2.444 123 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 123 Q C 1.129 176.972 176.000 -0.261 0.000 0.948 123 Q CA 0.452 55.685 55.803 -0.949 0.000 0.946 123 Q CB 0.341 28.811 28.738 -0.447 0.000 1.027 123 Q HN 0.358 nan 8.270 nan 0.000 0.513 124 I N -1.026 119.426 120.570 -0.197 0.000 4.009 124 I HA 0.085 4.255 4.170 -0.000 0.000 0.331 124 I C 1.209 177.276 176.117 -0.084 0.000 1.462 124 I CA 0.060 61.300 61.300 -0.099 0.000 1.117 124 I CB 0.360 38.290 38.000 -0.117 0.000 1.091 124 I HN 0.068 nan 8.210 nan 0.000 0.410 125 E N 1.701 121.873 120.200 -0.046 0.000 2.102 125 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 125 E C 0.512 177.146 176.600 0.058 0.000 0.971 125 E CA 0.705 57.103 56.400 -0.003 0.000 0.821 125 E CB 0.389 30.095 29.700 0.010 0.000 0.777 125 E HN 0.269 nan 8.360 nan 0.000 0.460 126 R N 0.172 120.773 120.500 0.168 0.000 2.648 126 R HA 0.236 4.576 4.340 -0.000 0.000 0.341 126 R C -1.384 175.040 176.300 0.207 0.000 1.154 126 R CA -0.242 55.952 56.100 0.157 0.000 1.228 126 R CB 0.449 30.832 30.300 0.138 0.000 1.311 126 R HN 0.020 nan 8.270 nan 0.000 0.659 127 R N -0.492 120.149 120.500 0.235 0.000 1.270 127 R HA -0.222 4.118 4.340 -0.000 0.000 0.409 127 R C -0.875 175.634 176.300 0.347 0.000 1.343 127 R CA 0.680 56.929 56.100 0.248 0.000 1.285 127 R CB -0.742 29.644 30.300 0.143 0.000 3.625 127 R HN 0.116 nan 8.270 nan 0.000 0.485 128 F N 0.197 120.169 119.950 0.037 0.000 3.233 128 F HA 0.722 5.249 4.527 -0.000 0.000 0.324 128 F C 0.735 176.557 175.800 0.036 0.000 1.443 128 F CA 0.021 58.039 58.000 0.030 0.000 1.043 128 F CB 0.053 39.067 39.000 0.023 0.000 1.662 128 F HN 0.678 nan 8.300 nan 0.000 0.447 129 A N 0.242 123.228 122.820 0.277 0.000 2.406 129 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 129 A C 0.141 177.809 177.584 0.139 0.000 1.082 129 A CA 0.124 52.252 52.037 0.152 0.000 0.786 129 A CB 0.126 19.206 19.000 0.133 0.000 1.029 129 A HN 0.463 nan 8.150 nan 0.000 0.495 130 V N 1.430 121.402 119.914 0.098 0.000 4.213 130 V HA 0.085 4.205 4.120 -0.000 0.000 0.179 130 V C 2.223 178.357 176.094 0.066 0.000 1.148 130 V CA 0.469 62.821 62.300 0.088 0.000 1.346 130 V CB -1.140 30.730 31.823 0.078 0.000 1.703 130 V HN 0.916 nan 8.190 nan 0.000 0.525 131 R N 0.459 120.989 120.500 0.050 0.000 2.062 131 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 131 R C 2.362 178.686 176.300 0.041 0.000 1.136 131 R CA 1.466 57.590 56.100 0.039 0.000 0.948 131 R CB -0.288 30.028 30.300 0.027 0.000 0.845 131 R HN 0.380 nan 8.270 nan 0.000 0.430 132 R N 0.453 120.977 120.500 0.040 0.000 2.189 132 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 132 R C 2.191 178.521 176.300 0.050 0.000 1.074 132 R CA 0.755 56.879 56.100 0.040 0.000 0.991 132 R CB -0.225 30.096 30.300 0.035 0.000 0.883 132 R HN 0.205 nan 8.270 nan 0.000 0.457 133 A N 1.614 124.470 122.820 0.060 0.000 2.093 133 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 133 A C 1.923 179.543 177.584 0.059 0.000 1.162 133 A CA 1.252 53.330 52.037 0.069 0.000 0.655 133 A CB -0.525 18.525 19.000 0.083 0.000 0.805 133 A HN 0.193 nan 8.150 nan 0.000 0.461 134 I N -0.670 119.933 120.570 0.055 0.000 2.034 134 I HA -0.302 3.868 4.170 -0.000 0.000 0.228 134 I C 2.429 178.578 176.117 0.054 0.000 1.041 134 I CA 1.891 63.224 61.300 0.056 0.000 1.321 134 I CB -0.418 37.617 38.000 0.058 0.000 1.062 134 I HN 0.213 nan 8.210 nan 0.000 0.389 135 K N 0.339 120.770 120.400 0.052 0.000 2.280 135 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 135 K C 2.077 178.704 176.600 0.044 0.000 1.047 135 K CA 0.801 57.117 56.287 0.049 0.000 0.942 135 K CB -0.130 32.397 32.500 0.045 0.000 0.739 135 K HN 0.335 nan 8.250 nan 0.000 0.457 136 Q N -0.439 119.389 119.800 0.046 0.000 2.308 136 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 136 Q C 0.689 176.716 176.000 0.045 0.000 0.985 136 Q CA 1.075 56.906 55.803 0.047 0.000 0.881 136 Q CB 0.142 28.915 28.738 0.057 0.000 0.917 136 Q HN 0.242 nan 8.270 nan 0.000 0.443 137 A N -0.638 122.207 122.820 0.043 0.000 2.812 137 A HA 0.401 4.721 4.320 -0.000 0.000 0.294 137 A C 0.525 178.131 177.584 0.036 0.000 1.014 137 A CA -0.277 51.782 52.037 0.037 0.000 1.024 137 A CB 0.630 19.649 19.000 0.033 0.000 1.162 137 A HN 0.060 nan 8.150 nan 0.000 0.511 138 V N -0.978 118.959 119.914 0.038 0.000 3.400 138 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 138 V C 1.596 177.711 176.094 0.035 0.000 1.617 138 V CA 0.155 62.478 62.300 0.039 0.000 1.044 138 V CB 0.332 32.184 31.823 0.047 0.000 0.858 138 V HN 0.495 nan 8.190 nan 0.000 0.425 139 Q N 1.138 120.957 119.800 0.033 0.000 2.089 139 Q HA 0.003 4.343 4.340 -0.000 0.000 0.195 139 Q C 2.146 178.161 176.000 0.026 0.000 0.963 139 Q CA 1.097 56.917 55.803 0.029 0.000 0.834 139 Q CB -0.264 28.491 28.738 0.028 0.000 0.906 139 Q HN 0.563 nan 8.270 nan 0.000 0.452 140 R N 0.811 121.326 120.500 0.025 0.000 2.170 140 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 140 R C 2.378 178.692 176.300 0.023 0.000 1.145 140 R CA 1.003 57.116 56.100 0.022 0.000 0.984 140 R CB -1.029 29.283 30.300 0.020 0.000 0.869 140 R HN 0.017 nan 8.270 nan 0.000 0.455 141 V N 1.166 121.096 119.914 0.027 0.000 2.217 141 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 141 V C 2.177 178.289 176.094 0.030 0.000 1.050 141 V CA 2.314 64.632 62.300 0.031 0.000 1.007 141 V CB -0.482 31.361 31.823 0.033 0.000 0.639 141 V HN 0.310 nan 8.190 nan 0.000 0.452 142 M N 0.018 119.634 119.600 0.026 0.000 2.460 142 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 142 M C 1.948 178.261 176.300 0.020 0.000 1.071 142 M CA 1.598 56.911 55.300 0.022 0.000 1.096 142 M CB -0.981 31.630 32.600 0.018 0.000 1.408 142 M HN 0.500 nan 8.290 nan 0.000 0.463 143 E N -0.365 119.847 120.200 0.020 0.000 2.233 143 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 143 E C 0.344 176.954 176.600 0.017 0.000 1.004 143 E CA 1.465 57.876 56.400 0.018 0.000 0.819 143 E CB -0.011 29.699 29.700 0.017 0.000 0.738 143 E HN 0.606 nan 8.360 nan 0.000 0.478 144 S N -1.970 113.742 115.700 0.020 0.000 2.902 144 S HA 0.527 4.997 4.470 -0.000 0.000 0.250 144 S C 0.546 175.163 174.600 0.027 0.000 1.046 144 S CA -0.052 58.160 58.200 0.020 0.000 1.069 144 S CB 0.821 64.031 63.200 0.017 0.000 0.967 144 S HN 0.505 nan 8.310 nan 0.000 0.530 145 G N 1.978 110.794 108.800 0.028 0.000 3.298 145 G HA2 0.183 4.143 3.960 -0.000 0.000 0.260 145 G HA3 0.183 4.143 3.960 -0.000 0.000 0.260 145 G C 0.384 175.310 174.900 0.044 0.000 1.681 145 G CA 0.368 45.489 45.100 0.034 0.000 1.094 145 G HN 1.965 nan 8.290 nan 0.000 0.575 146 A N 0.090 122.954 122.820 0.074 0.000 2.136 146 A HA -0.019 4.301 4.320 -0.000 0.000 0.274 146 A C 0.502 178.131 177.584 0.075 0.000 1.388 146 A CA 2.425 54.521 52.037 0.099 0.000 0.741 146 A CB -1.743 17.299 19.000 0.070 0.000 1.173 146 A HN 1.377 nan 8.150 nan 0.000 0.329 147 K N 0.379 120.813 120.400 0.058 0.000 2.453 147 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 147 K C 0.975 177.550 176.600 -0.042 0.000 1.045 147 K CA 1.140 57.385 56.287 -0.069 0.000 1.059 147 K CB 0.228 32.557 32.500 -0.285 0.000 0.901 147 K HN 2.158 nan 8.250 nan 0.000 0.475 148 G N 1.196 109.973 108.800 -0.038 0.000 2.650 148 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 148 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 148 G C -0.431 174.477 174.900 0.013 0.000 1.205 148 G CA -0.499 44.590 45.100 -0.018 0.000 0.781 148 G HN 0.681 nan 8.290 nan 0.000 0.648 149 A N 0.372 123.193 122.820 0.001 0.000 2.758 149 A HA 0.620 4.940 4.320 -0.000 0.000 0.223 149 A C 0.265 177.846 177.584 -0.006 0.000 0.877 149 A CA 0.679 52.724 52.037 0.012 0.000 1.152 149 A CB 0.220 19.232 19.000 0.019 0.000 1.239 149 A HN 0.911 nan 8.150 nan 0.000 0.470 150 K N 1.303 121.691 120.400 -0.020 0.000 2.263 150 K HA 0.557 4.877 4.320 -0.000 0.000 0.282 150 K C -1.226 175.364 176.600 -0.015 0.000 1.089 150 K CA 0.081 56.336 56.287 -0.052 0.000 0.907 150 K CB 0.593 33.042 32.500 -0.085 0.000 1.148 150 K HN 0.135 nan 8.250 nan 0.000 0.470 151 V N 5.908 125.814 119.914 -0.013 0.000 2.925 151 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 151 V C -0.310 175.779 176.094 -0.008 0.000 1.104 151 V CA -0.948 61.358 62.300 0.010 0.000 0.954 151 V CB 2.024 33.862 31.823 0.026 0.000 1.022 151 V HN 0.626 nan 8.190 nan 0.000 0.427 152 I N 2.370 122.932 120.570 -0.014 0.000 2.822 152 I HA 0.657 4.827 4.170 -0.000 0.000 0.312 152 I C 0.223 176.341 176.117 0.001 0.000 1.011 152 I CA -0.518 60.772 61.300 -0.017 0.000 1.105 152 I CB 1.799 39.771 38.000 -0.046 0.000 1.291 152 I HN 0.360 nan 8.210 nan 0.000 0.474 153 V N 1.271 121.194 119.914 0.015 0.000 5.190 153 V HA 0.344 4.464 4.120 -0.000 0.000 0.160 153 V C 0.716 176.829 176.094 0.031 0.000 0.952 153 V CA 0.818 63.134 62.300 0.026 0.000 1.434 153 V CB 0.591 32.435 31.823 0.036 0.000 2.359 153 V HN 0.973 nan 8.190 nan 0.000 0.356 154 S N -1.443 114.280 115.700 0.038 0.000 4.738 154 S HA 0.514 4.984 4.470 -0.000 0.000 0.176 154 S C 0.333 174.960 174.600 0.044 0.000 1.108 154 S CA 0.724 58.949 58.200 0.042 0.000 1.277 154 S CB 0.805 64.033 63.200 0.047 0.000 1.680 154 S HN 1.940 nan 8.310 nan 0.000 0.502 155 G N 0.740 109.571 108.800 0.051 0.000 2.325 155 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 155 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 155 G C -1.633 173.306 174.900 0.064 0.000 1.448 155 G CA -0.294 44.837 45.100 0.052 0.000 0.838 155 G HN 0.666 nan 8.290 nan 0.000 0.579 156 R N -1.918 118.615 120.500 0.055 0.000 1.403 156 R HA -0.172 4.168 4.340 -0.000 0.000 0.455 156 R C -0.829 175.506 176.300 0.059 0.000 1.336 156 R CA 0.865 56.998 56.100 0.054 0.000 1.354 156 R CB -0.674 29.677 30.300 0.085 0.000 3.536 156 R HN 0.697 nan 8.270 nan 0.000 0.519 157 I N 1.623 122.213 120.570 0.033 0.000 2.782 157 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 157 I C 1.139 177.263 176.117 0.013 0.000 1.247 157 I CA 0.590 61.912 61.300 0.036 0.000 1.062 157 I CB 1.286 39.300 38.000 0.024 0.000 1.421 157 I HN 1.056 nan 8.210 nan 0.000 0.558 158 G N 3.210 112.041 108.800 0.051 0.000 2.234 158 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 158 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 158 G C 0.751 175.430 174.900 -0.368 0.000 0.987 158 G CA 0.108 45.209 45.100 0.001 0.000 0.625 158 G HN 1.291 nan 8.290 nan 0.000 0.532 159 G N -1.306 107.297 108.800 -0.329 0.000 2.500 159 G HA2 0.537 4.497 3.960 -0.000 0.000 0.227 159 G HA3 0.537 4.497 3.960 -0.000 0.000 0.227 159 G C 0.496 175.276 174.900 -0.200 0.000 1.157 159 G CA 1.039 45.862 45.100 -0.461 0.000 0.945 159 G HN 1.802 nan 8.290 nan 0.000 0.518 160 A N 0.203 122.961 122.820 -0.104 0.000 2.791 160 A HA 0.757 5.077 4.320 -0.000 0.000 0.212 160 A C 1.284 178.844 177.584 -0.040 0.000 1.976 160 A CA 1.585 53.590 52.037 -0.053 0.000 0.920 160 A CB 0.295 19.282 19.000 -0.020 0.000 1.800 160 A HN 0.410 nan 8.150 nan 0.000 0.773 161 E N -2.829 117.362 120.200 -0.016 0.000 2.555 161 E HA 0.139 4.489 4.350 -0.000 0.000 0.209 161 E C 1.150 177.753 176.600 0.006 0.000 0.847 161 E CA -0.083 56.313 56.400 -0.007 0.000 1.438 161 E CB 0.403 30.098 29.700 -0.008 0.000 1.420 161 E HN 0.461 nan 8.360 nan 0.000 0.755 162 Q N 0.103 119.909 119.800 0.010 0.000 3.079 162 Q HA 0.737 5.077 4.340 -0.000 0.000 0.199 162 Q C -0.925 175.090 176.000 0.025 0.000 1.156 162 Q CA -0.360 55.453 55.803 0.017 0.000 0.442 162 Q CB 1.298 30.046 28.738 0.016 0.000 5.300 162 Q HN 0.040 nan 8.270 nan 0.000 0.308 163 A N 1.380 124.217 122.820 0.028 0.000 3.158 163 A HA 0.412 4.732 4.320 -0.000 0.000 0.302 163 A C -0.601 177.004 177.584 0.035 0.000 1.162 163 A CA -0.456 51.602 52.037 0.035 0.000 0.824 163 A CB 0.426 19.448 19.000 0.036 0.000 1.322 163 A HN 0.433 nan 8.150 nan 0.000 0.510 164 R N 0.161 120.683 120.500 0.036 0.000 2.747 164 R HA 0.648 4.988 4.340 -0.000 0.000 0.278 164 R C -0.280 176.048 176.300 0.048 0.000 1.153 164 R CA 0.118 56.243 56.100 0.041 0.000 1.206 164 R CB 0.516 30.840 30.300 0.039 0.000 1.161 164 R HN 0.522 nan 8.270 nan 0.000 0.589 165 T N 0.170 114.759 114.554 0.059 0.000 2.896 165 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 165 T C -1.041 173.713 174.700 0.090 0.000 1.108 165 T CA -0.772 61.366 62.100 0.063 0.000 1.004 165 T CB 2.187 71.086 68.868 0.053 0.000 1.159 165 T HN 0.344 nan 8.240 nan 0.000 0.499 166 E N 0.224 120.476 120.200 0.087 0.000 2.266 166 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 166 E C -0.577 176.123 176.600 0.167 0.000 1.018 166 E CA -0.590 55.884 56.400 0.124 0.000 0.840 166 E CB 0.729 30.485 29.700 0.093 0.000 1.082 166 E HN 0.551 nan 8.360 nan 0.000 0.395 167 W N 3.935 125.238 121.300 0.006 0.000 1.457 167 W HA 0.411 5.071 4.660 -0.000 0.000 0.588 167 W C 0.073 176.594 176.519 0.004 0.000 1.238 167 W CA 1.484 58.831 57.345 0.003 0.000 1.241 167 W CB -0.474 28.988 29.460 0.003 0.000 2.901 167 W HN 0.717 nan 8.180 nan 0.000 0.749 168 A N -0.218 122.711 122.820 0.181 0.000 2.435 168 A HA 0.329 4.649 4.320 -0.000 0.000 0.686 168 A C -0.530 176.818 177.584 -0.394 0.000 0.138 168 A CA 0.247 52.274 52.037 -0.016 0.000 0.025 168 A CB -1.845 17.188 19.000 0.055 0.000 3.974 168 A HN 2.010 nan 8.150 nan 0.000 0.548 169 A N 2.998 125.605 122.820 -0.355 0.000 2.664 169 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 169 A C -0.561 176.914 177.584 -0.182 0.000 1.210 169 A CA 0.529 52.361 52.037 -0.342 0.000 0.863 169 A CB 0.235 18.893 19.000 -0.570 0.000 1.464 169 A HN 1.518 nan 8.150 nan 0.000 0.438 170 Q N 0.164 119.901 119.800 -0.106 0.000 2.605 170 Q HA 0.816 5.156 4.340 -0.000 0.000 0.296 170 Q C 0.270 176.225 176.000 -0.074 0.000 1.056 170 Q CA -0.532 55.230 55.803 -0.068 0.000 0.778 170 Q CB 1.781 30.501 28.738 -0.030 0.000 1.497 170 Q HN 2.214 nan 8.270 nan 0.000 0.443 171 G N 0.672 109.423 108.800 -0.082 0.000 2.797 171 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 171 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 171 G C -0.943 173.870 174.900 -0.144 0.000 1.452 171 G CA -0.647 44.378 45.100 -0.125 0.000 0.986 171 G HN 0.476 nan 8.290 nan 0.000 0.595 172 R N 0.425 120.798 120.500 -0.211 0.000 3.268 172 R HA 0.339 4.679 4.340 -0.000 0.000 0.217 172 R C 0.306 176.503 176.300 -0.171 0.000 1.568 172 R CA -0.142 55.850 56.100 -0.180 0.000 1.322 172 R CB 0.204 30.394 30.300 -0.183 0.000 1.280 172 R HN 0.374 nan 8.270 nan 0.000 0.667 173 V N 4.118 123.997 119.914 -0.057 0.000 2.326 173 V HA 0.177 4.297 4.120 -0.000 0.000 0.254 173 V C -1.418 174.701 176.094 0.042 0.000 1.022 173 V CA -1.389 60.960 62.300 0.082 0.000 1.074 173 V CB 0.228 32.125 31.823 0.123 0.000 1.305 173 V HN 0.558 nan 8.190 nan 0.000 0.506 174 P HA 0.245 nan 4.420 nan 0.000 0.275 174 P C 0.401 177.698 177.300 -0.006 0.000 1.270 174 P CA -0.130 62.973 63.100 0.005 0.000 0.791 174 P CB 2.308 34.013 31.700 0.009 0.000 1.089 175 L N -1.717 119.493 121.223 -0.023 0.000 2.815 175 L HA 0.168 4.508 4.340 -0.000 0.000 0.241 175 L C 2.112 178.915 176.870 -0.111 0.000 1.047 175 L CA 0.181 54.974 54.840 -0.080 0.000 0.939 175 L CB -0.231 41.763 42.059 -0.109 0.000 1.490 175 L HN 0.280 nan 8.230 nan 0.000 0.510 176 H N -0.193 118.818 119.070 -0.099 0.000 2.568 176 H HA 0.057 4.613 4.556 -0.000 0.000 0.275 176 H C -0.276 174.988 175.328 -0.105 0.000 1.028 176 H CA 1.145 57.129 56.048 -0.107 0.000 1.173 176 H CB 0.201 29.916 29.762 -0.080 0.000 1.335 176 H HN 0.103 nan 8.280 nan 0.000 0.614 177 T N -0.393 114.159 114.554 -0.003 0.000 2.923 177 T HA 0.172 4.522 4.350 -0.000 0.000 0.311 177 T C -1.227 173.448 174.700 -0.043 0.000 1.183 177 T CA -0.954 61.136 62.100 -0.017 0.000 1.020 177 T CB 0.900 69.773 68.868 0.009 0.000 1.165 177 T HN 0.048 nan 8.240 nan 0.000 0.482 178 L N 4.686 125.882 121.223 -0.045 0.000 2.376 178 L HA 0.531 4.871 4.340 -0.000 0.000 0.250 178 L C 0.370 177.238 176.870 -0.003 0.000 1.335 178 L CA 0.769 55.587 54.840 -0.038 0.000 1.214 178 L CB -1.251 40.788 42.059 -0.034 0.000 1.395 178 L HN 0.637 nan 8.230 nan 0.000 0.424 179 R N 2.169 122.679 120.500 0.016 0.000 2.499 179 R HA 0.417 4.757 4.340 -0.000 0.000 0.252 179 R C 0.173 176.551 176.300 0.130 0.000 1.309 179 R CA 0.587 56.724 56.100 0.062 0.000 1.425 179 R CB 0.666 31.000 30.300 0.057 0.000 1.392 179 R HN 0.536 nan 8.270 nan 0.000 0.766 180 A N 0.645 123.517 122.820 0.086 0.000 1.876 180 A HA 0.254 4.574 4.320 -0.000 0.000 0.193 180 A C 0.009 177.526 177.584 -0.112 0.000 1.883 180 A CA 0.475 52.585 52.037 0.122 0.000 1.052 180 A CB 0.149 19.196 19.000 0.079 0.000 1.049 180 A HN 0.379 nan 8.150 nan 0.000 0.615 181 N N -0.599 118.031 118.700 -0.117 0.000 2.568 181 N HA -0.129 4.611 4.740 -0.000 0.000 0.285 181 N C -0.933 174.460 175.510 -0.195 0.000 1.602 181 N CA 0.989 53.931 53.050 -0.180 0.000 1.043 181 N CB -1.341 36.984 38.487 -0.270 0.000 0.920 181 N HN 0.534 nan 8.380 nan 0.000 0.467 182 I N 0.950 121.472 120.570 -0.079 0.000 2.894 182 I HA 0.459 4.629 4.170 -0.000 0.000 0.302 182 I C -0.646 175.472 176.117 0.003 0.000 1.188 182 I CA -0.924 60.366 61.300 -0.016 0.000 1.014 182 I CB 2.184 40.246 38.000 0.103 0.000 1.242 182 I HN 0.458 nan 8.210 nan 0.000 0.430 183 D N 2.674 123.071 120.400 -0.004 0.000 2.738 183 D HA 0.545 5.185 4.640 -0.000 0.000 0.237 183 D C -1.933 174.357 176.300 -0.016 0.000 1.123 183 D CA -0.143 53.849 54.000 -0.013 0.000 0.856 183 D CB 2.280 43.054 40.800 -0.043 0.000 1.552 183 D HN 0.366 nan 8.370 nan 0.000 0.480 184 Y N 1.191 121.363 120.300 -0.214 0.000 2.558 184 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 184 Y C -1.146 174.648 175.900 -0.177 0.000 1.125 184 Y CA -0.727 57.179 58.100 -0.323 0.000 1.039 184 Y CB 1.911 39.876 38.460 -0.826 0.000 1.331 184 Y HN 0.430 nan 8.280 nan 0.000 0.456 185 G N 3.809 111.969 108.800 -1.068 0.000 2.495 185 G HA2 0.440 4.400 3.960 -0.000 0.000 0.318 185 G HA3 0.440 4.400 3.960 -0.000 0.000 0.318 185 G C -1.660 172.646 174.900 -0.989 0.000 1.257 185 G CA -0.839 43.801 45.100 -0.766 0.000 0.962 185 G HN 0.675 nan 8.290 nan 0.000 0.483 186 F N 1.772 121.379 119.950 -0.572 0.000 2.646 186 F HA 0.318 4.845 4.527 -0.000 0.000 0.363 186 F C 0.539 176.264 175.800 -0.125 0.000 1.143 186 F CA 0.449 58.277 58.000 -0.286 0.000 1.356 186 F CB 0.825 39.753 39.000 -0.121 0.000 1.055 186 F HN 0.636 nan 8.300 nan 0.000 0.606 187 A N 7.889 130.115 122.820 -0.990 0.000 2.969 187 A HA 0.353 4.673 4.320 -0.000 0.000 0.303 187 A C -1.137 175.939 177.584 -0.846 0.000 1.198 187 A CA -0.706 50.945 52.037 -0.643 0.000 0.819 187 A CB -0.035 18.854 19.000 -0.185 0.000 1.385 187 A HN 0.733 nan 8.150 nan 0.000 0.479 188 L N 1.944 122.458 121.223 -1.182 0.000 2.514 188 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 188 L C 0.620 177.320 176.870 -0.282 0.000 1.223 188 L CA 0.939 55.431 54.840 -0.582 0.000 0.864 188 L CB 1.050 42.965 42.059 -0.240 0.000 1.118 188 L HN 0.809 nan 8.230 nan 0.000 0.494 189 A N 6.942 129.669 122.820 -0.154 0.000 2.969 189 A HA 0.322 4.642 4.320 -0.000 0.000 0.328 189 A C 0.294 177.823 177.584 -0.091 0.000 1.355 189 A CA -0.667 51.306 52.037 -0.108 0.000 1.018 189 A CB -0.174 18.784 19.000 -0.069 0.000 1.159 189 A HN 0.698 nan 8.150 nan 0.000 0.505 190 R N 1.654 122.094 120.500 -0.100 0.000 2.457 190 R HA 0.134 4.474 4.340 -0.000 0.000 0.335 190 R C -0.526 175.703 176.300 -0.119 0.000 1.003 190 R CA 0.611 56.657 56.100 -0.090 0.000 1.003 190 R CB -0.124 30.127 30.300 -0.081 0.000 0.950 190 R HN 0.592 nan 8.270 nan 0.000 0.428 191 T N 1.637 116.107 114.554 -0.141 0.000 2.855 191 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 191 T C 1.378 175.920 174.700 -0.263 0.000 1.007 191 T CA -0.612 61.331 62.100 -0.263 0.000 1.009 191 T CB 1.892 70.575 68.868 -0.308 0.000 0.983 191 T HN 0.384 nan 8.240 nan 0.000 0.455 192 T N 1.340 115.677 114.554 -0.363 0.000 2.833 192 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 192 T C 1.286 175.925 174.700 -0.102 0.000 1.054 192 T CA 1.519 63.500 62.100 -0.198 0.000 1.135 192 T CB -0.332 68.456 68.868 -0.134 0.000 0.869 192 T HN 0.843 nan 8.240 nan 0.000 0.466 193 Y N -0.298 120.013 120.300 0.019 0.000 2.445 193 Y HA 0.643 5.193 4.550 -0.000 0.000 0.247 193 Y C 0.748 176.658 175.900 0.016 0.000 1.129 193 Y CA -1.059 57.051 58.100 0.017 0.000 1.251 193 Y CB 0.259 38.730 38.460 0.019 0.000 1.176 193 Y HN 0.089 nan 8.280 nan 0.000 0.522 194 G N 0.737 109.572 108.800 0.059 0.000 1.787 194 G HA2 0.291 4.251 3.960 -0.000 0.000 0.235 194 G HA3 0.291 4.251 3.960 -0.000 0.000 0.235 194 G C -1.200 173.716 174.900 0.026 0.000 1.736 194 G CA -0.781 44.372 45.100 0.090 0.000 0.927 194 G HN 0.140 nan 8.290 nan 0.000 0.646 195 V N 2.581 122.494 119.914 -0.002 0.000 2.953 195 V HA 0.258 4.378 4.120 -0.000 0.000 0.304 195 V C 1.048 177.154 176.094 0.020 0.000 1.138 195 V CA 0.612 62.907 62.300 -0.009 0.000 1.266 195 V CB 0.674 32.498 31.823 0.003 0.000 0.923 195 V HN 0.662 nan 8.190 nan 0.000 0.505 196 L N 2.057 123.287 121.223 0.012 0.000 2.205 196 L HA 0.903 5.243 4.340 -0.000 0.000 0.242 196 L C 0.283 177.171 176.870 0.029 0.000 1.115 196 L CA -0.644 54.215 54.840 0.032 0.000 0.987 196 L CB 2.106 44.188 42.059 0.037 0.000 1.568 196 L HN 0.745 nan 8.230 nan 0.000 0.450 197 G N -0.378 108.448 108.800 0.042 0.000 2.519 197 G HA2 0.635 4.595 3.960 -0.000 0.000 0.307 197 G HA3 0.635 4.595 3.960 -0.000 0.000 0.307 197 G C -1.516 173.416 174.900 0.053 0.000 1.266 197 G CA -0.384 44.751 45.100 0.058 0.000 0.970 197 G HN 0.186 nan 8.290 nan 0.000 0.481 198 V N 1.378 121.338 119.914 0.076 0.000 2.630 198 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 198 V C -0.123 175.993 176.094 0.037 0.000 1.046 198 V CA -0.786 61.565 62.300 0.085 0.000 0.934 198 V CB 1.941 33.851 31.823 0.145 0.000 1.003 198 V HN 0.653 nan 8.190 nan 0.000 0.451 199 K N 2.269 122.598 120.400 -0.119 0.000 3.394 199 K HA 0.375 4.695 4.320 -0.000 0.000 0.175 199 K C -0.322 176.165 176.600 -0.189 0.000 1.047 199 K CA -0.160 56.000 56.287 -0.212 0.000 0.814 199 K CB 1.570 34.064 32.500 -0.010 0.000 0.803 199 K HN 0.758 nan 8.250 nan 0.000 0.522 200 A N 1.363 123.848 122.820 -0.558 0.000 2.457 200 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 200 A C -0.979 176.423 177.584 -0.303 0.000 1.288 200 A CA 0.313 52.227 52.037 -0.205 0.000 0.956 200 A CB -0.420 18.595 19.000 0.025 0.000 1.135 200 A HN 0.301 nan 8.150 nan 0.000 0.535 201 Y N 2.152 122.374 120.300 -0.130 0.000 2.327 201 Y HA 0.603 5.153 4.550 -0.000 0.000 0.325 201 Y C -0.099 175.799 175.900 -0.003 0.000 0.999 201 Y CA -0.650 57.424 58.100 -0.044 0.000 1.195 201 Y CB 1.462 39.881 38.460 -0.069 0.000 1.132 201 Y HN 0.545 nan 8.280 nan 0.000 0.455 202 I N 2.153 122.808 120.570 0.143 0.000 2.969 202 I HA 0.318 4.488 4.170 -0.000 0.000 0.307 202 I C -0.522 175.687 176.117 0.153 0.000 1.149 202 I CA -1.330 60.052 61.300 0.136 0.000 1.008 202 I CB 2.120 40.181 38.000 0.103 0.000 1.232 202 I HN 0.344 nan 8.210 nan 0.000 0.435 203 F N 2.590 122.553 119.950 0.021 0.000 2.650 203 F HA 0.002 4.529 4.527 -0.000 0.000 0.355 203 F C 0.635 176.440 175.800 0.010 0.000 1.163 203 F CA 0.977 58.984 58.000 0.012 0.000 1.374 203 F CB 0.493 39.495 39.000 0.002 0.000 1.065 203 F HN 0.345 nan 8.300 nan 0.000 0.616 204 L N 1.494 122.279 121.223 -0.729 0.000 2.860 204 L HA 0.490 4.830 4.340 -0.000 0.000 0.251 204 L C 0.399 176.890 176.870 -0.633 0.000 1.041 204 L CA 0.712 55.276 54.840 -0.461 0.000 0.985 204 L CB 0.597 42.480 42.059 -0.293 0.000 1.656 204 L HN 0.818 nan 8.230 nan 0.000 0.526 205 G N -0.909 107.199 108.800 -1.153 0.000 2.441 205 G HA2 0.182 4.142 3.960 -0.000 0.000 0.294 205 G HA3 0.182 4.142 3.960 -0.000 0.000 0.294 205 G C -0.963 173.651 174.900 -0.477 0.000 1.393 205 G CA -0.016 44.698 45.100 -0.643 0.000 0.796 205 G HN -0.025 nan 8.290 nan 0.000 0.494 206 E N -1.413 118.768 120.200 -0.031 0.000 2.799 206 E HA 0.516 4.866 4.350 -0.000 0.000 0.298 206 E C 0.593 177.203 176.600 0.017 0.000 0.805 206 E CA 0.037 56.490 56.400 0.088 0.000 1.265 206 E CB 0.581 30.388 29.700 0.178 0.000 2.052 206 E HN 0.312 nan 8.360 nan 0.000 0.541 207 V N 0.000 119.931 119.914 0.029 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.308 62.300 0.013 0.000 1.235 207 V CB 0.000 31.835 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556