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 1voz_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 0.804 119.512 118.700 0.013 0.000 2.776 3 N HA 0.603 5.343 4.740 -0.000 0.000 0.319 3 N C -0.229 175.283 175.510 0.004 0.000 1.316 3 N CA -0.875 52.182 53.050 0.011 0.000 0.890 3 N CB 0.908 39.401 38.487 0.010 0.000 1.165 3 N HN 0.556 nan 8.380 nan 0.000 0.596 4 K N -0.158 120.237 120.400 -0.007 0.000 5.464 4 K HA -0.213 4.107 4.320 -0.000 0.000 0.546 4 K C -0.479 176.118 176.600 -0.005 0.000 1.400 4 K CA 0.414 56.685 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 0.317 4.487 4.170 -0.000 0.000 0.250 5 I C 0.703 176.884 176.117 0.106 0.000 1.364 5 I CA -0.609 60.742 61.300 0.086 0.000 0.808 5 I CB -0.093 37.999 38.000 0.152 0.000 1.706 5 I HN 0.566 nan 8.210 nan 0.000 0.795 6 H N 2.580 121.688 119.070 0.063 0.000 2.690 6 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 6 H C -2.051 173.366 175.328 0.148 0.000 1.089 6 H CA -2.594 53.496 56.048 0.070 0.000 1.299 6 H CB 0.717 30.534 29.762 0.092 0.000 1.405 6 H HN 0.325 nan 8.280 nan 0.000 0.463 7 P HA -0.188 nan 4.420 nan 0.000 0.215 7 P C 1.462 178.669 177.300 -0.155 0.000 1.153 7 P CA 1.210 64.236 63.100 -0.123 0.000 0.853 7 P CB 0.517 32.111 31.700 -0.178 0.000 0.788 8 I N -0.138 120.134 120.570 -0.496 0.000 2.423 8 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 8 I C 2.681 178.680 176.117 -0.198 0.000 1.151 8 I CA 1.418 62.511 61.300 -0.345 0.000 1.421 8 I CB -1.356 36.457 38.000 -0.312 0.000 1.079 8 I HN 0.008 nan 8.210 nan 0.000 0.431 9 G N 1.559 110.254 108.800 -0.175 0.000 2.553 9 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 9 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 9 G C 1.390 176.260 174.900 -0.050 0.000 1.195 9 G CA 0.913 46.015 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 -0.069 0.000 2.043 10 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 10 F C 2.991 178.781 175.800 -0.015 0.000 1.118 10 F CA 1.897 59.884 58.000 -0.022 0.000 1.202 10 F CB -0.545 38.435 39.000 -0.032 0.000 0.965 10 F HN -0.003 nan 8.300 nan 0.000 0.482 11 R N 0.292 120.890 120.500 0.163 0.000 2.159 11 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 11 R C 2.170 178.495 176.300 0.041 0.000 1.131 11 R CA 1.188 57.334 56.100 0.076 0.000 0.982 11 R CB -0.877 29.436 30.300 0.021 0.000 0.868 11 R HN 0.366 nan 8.270 nan 0.000 0.453 12 L N -0.280 120.903 121.223 -0.066 0.000 2.137 12 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 12 L C 2.395 179.396 176.870 0.218 0.000 1.085 12 L CA 1.629 56.346 54.840 -0.205 0.000 0.760 12 L CB -0.538 40.956 42.059 -0.941 0.000 0.893 12 L HN 0.387 nan 8.230 nan 0.000 0.434 13 G N -1.318 107.706 108.800 0.373 0.000 2.545 13 G HA2 0.036 3.996 3.960 -0.000 0.000 0.212 13 G HA3 0.036 3.996 3.960 -0.000 0.000 0.212 13 G C 1.376 176.406 174.900 0.217 0.000 1.144 13 G CA -0.040 45.327 45.100 0.445 0.000 0.813 13 G HN 0.053 nan 8.290 nan 0.000 0.531 14 I N 1.436 122.103 120.570 0.161 0.000 3.284 14 I HA 0.077 4.247 4.170 -0.000 0.000 0.231 14 I C 1.690 177.857 176.117 0.083 0.000 1.041 14 I CA 1.368 62.732 61.300 0.107 0.000 1.478 14 I CB -1.330 36.728 38.000 0.097 0.000 1.340 14 I HN 0.143 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 0.555 4.905 4.350 -0.000 0.000 0.274 15 T C 0.045 174.758 174.700 0.023 0.000 1.555 15 T CA -0.407 61.715 62.100 0.037 0.000 1.297 15 T CB -0.207 68.672 68.868 0.020 0.000 1.132 15 T HN 0.276 nan 8.240 nan 0.000 0.722 16 R N 1.250 121.772 120.500 0.036 0.000 2.648 16 R HA 0.106 4.446 4.340 -0.000 0.000 0.214 16 R C -1.670 174.656 176.300 0.044 0.000 1.269 16 R CA -0.249 55.857 56.100 0.011 0.000 0.808 16 R CB -0.727 29.552 30.300 -0.035 0.000 1.444 16 R HN 0.355 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 0.305 176.696 176.300 0.152 0.000 1.114 17 D CA 0.876 54.951 54.000 0.124 0.000 0.832 17 D CB 0.475 41.335 40.800 0.100 0.000 1.154 17 D HN 0.288 nan 8.370 nan 0.000 0.514 18 W N 1.693 123.007 121.300 0.023 0.000 2.073 18 W HA -0.084 4.576 4.660 -0.000 0.000 0.358 18 W C 1.365 177.906 176.519 0.037 0.000 1.321 18 W CA 0.013 57.370 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 0.268 120.642 120.200 0.290 0.000 2.065 19 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 19 E C 1.113 177.906 176.600 0.321 0.000 0.960 19 E CA 0.560 57.096 56.400 0.228 0.000 0.824 19 E CB -0.379 29.394 29.700 0.122 0.000 0.793 19 E HN 0.094 nan 8.360 nan 0.000 0.459 20 S N 2.140 118.104 115.700 0.440 0.000 3.456 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.229 20 S C -0.299 174.389 174.600 0.146 0.000 1.416 20 S CA -0.240 58.212 58.200 0.420 0.000 1.197 20 S CB -0.584 62.861 63.200 0.408 0.000 1.201 20 S HN 0.160 nan 8.310 nan 0.000 0.479 21 R N 1.669 122.287 120.500 0.196 0.000 2.221 21 R HA 0.633 4.973 4.340 -0.000 0.000 0.327 21 R C -0.390 175.987 176.300 0.130 0.000 1.033 21 R CA -0.624 55.456 56.100 -0.033 0.000 0.887 21 R CB 0.353 30.718 30.300 0.109 0.000 1.057 21 R HN 0.472 nan 8.270 nan 0.000 0.455 22 W N 1.358 122.678 121.300 0.033 0.000 2.929 22 W HA 0.305 4.965 4.660 -0.000 0.000 0.363 22 W C -2.127 174.473 176.519 0.136 0.000 1.168 22 W CA -1.272 56.113 57.345 0.067 0.000 1.163 22 W CB 0.402 29.875 29.460 0.023 0.000 1.455 22 W HN 0.457 nan 8.180 nan 0.000 0.568 23 Y N 1.459 121.963 120.300 0.340 0.000 2.332 23 Y HA 0.586 5.136 4.550 -0.000 0.000 0.326 23 Y C 0.132 176.239 175.900 0.344 0.000 0.978 23 Y CA 0.271 58.509 58.100 0.229 0.000 1.205 23 Y CB 1.343 39.866 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 0.755 5.075 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 0.470 52.577 52.037 0.116 0.000 1.179 24 A CB -0.519 18.689 19.000 0.347 0.000 0.961 24 A HN 1.659 nan 8.150 nan 0.000 0.653 25 G N -0.401 108.512 108.800 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 0.196 175.076 174.900 -0.033 0.000 1.314 25 G CA 0.361 45.403 45.100 -0.096 0.000 0.906 25 G HN 1.038 nan 8.290 nan 0.000 0.563 26 K N -1.109 119.202 120.400 -0.149 0.000 2.458 26 K HA -0.303 4.017 4.320 -0.000 0.000 0.146 26 K C 1.768 178.364 176.600 -0.006 0.000 1.423 26 K CA 1.883 58.120 56.287 -0.083 0.000 0.757 26 K CB -0.564 31.912 32.500 -0.040 0.000 0.547 26 K HN 0.683 nan 8.250 nan 0.000 1.002 27 K N 1.083 121.495 120.400 0.019 0.000 2.366 27 K HA -0.257 4.063 4.320 -0.000 0.000 0.202 27 K C 2.116 178.790 176.600 0.124 0.000 1.045 27 K CA 1.926 58.247 56.287 0.057 0.000 0.934 27 K CB -0.187 32.334 32.500 0.035 0.000 0.746 27 K HN 0.257 nan 8.250 nan 0.000 0.470 28 Q N -0.084 119.810 119.800 0.156 0.000 2.077 28 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 28 Q C 1.577 177.729 176.000 0.254 0.000 0.989 28 Q CA 1.658 57.571 55.803 0.183 0.000 0.853 28 Q CB -0.602 28.250 28.738 0.189 0.000 0.907 28 Q HN 0.381 nan 8.270 nan 0.000 0.418 29 Y N 0.776 121.132 120.300 0.095 0.000 2.425 29 Y HA -0.253 4.297 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 1.608 59.776 58.100 0.114 0.000 1.304 29 Y CB -0.367 38.139 38.460 0.077 0.000 0.972 29 Y HN 0.269 nan 8.280 nan 0.000 0.558 30 R N -2.145 118.476 120.500 0.202 0.000 2.146 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.206 30 R C 1.856 178.205 176.300 0.081 0.000 1.049 30 R CA 1.100 57.271 56.100 0.118 0.000 1.029 30 R CB -0.508 29.851 30.300 0.099 0.000 0.949 30 R HN 0.260 nan 8.270 nan 0.000 0.471 31 H N 0.856 119.943 119.070 0.028 0.000 2.332 31 H HA 0.140 4.696 4.556 -0.000 0.000 0.316 31 H C 1.991 177.302 175.328 -0.027 0.000 1.069 31 H CA 1.021 57.068 56.048 -0.001 0.000 1.484 31 H CB -0.018 29.742 29.762 -0.004 0.000 1.496 31 H HN 0.151 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 -0.193 4.147 4.340 -0.000 0.000 0.218 32 L C 2.562 179.392 176.870 -0.067 0.000 1.075 32 L CA 1.699 56.554 54.840 0.026 0.000 0.767 32 L CB -0.751 41.282 42.059 -0.044 0.000 0.890 32 L HN 0.260 nan 8.230 nan 0.000 0.434 33 L N -0.622 120.555 121.223 -0.076 0.000 2.079 33 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 33 L C 2.566 179.400 176.870 -0.060 0.000 1.081 33 L CA 1.591 56.361 54.840 -0.117 0.000 0.752 33 L CB -0.216 41.785 42.059 -0.097 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 L N 0.050 121.255 121.223 -0.030 0.000 2.079 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 34 L C 2.652 179.489 176.870 -0.055 0.000 1.081 34 L CA 1.982 56.795 54.840 -0.045 0.000 0.752 34 L CB -0.435 41.578 42.059 -0.077 0.000 0.896 34 L HN 0.433 nan 8.230 nan 0.000 0.433 35 E N -0.331 119.841 120.200 -0.046 0.000 2.153 35 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 35 E C 1.350 177.913 176.600 -0.061 0.000 0.988 35 E CA 1.620 57.996 56.400 -0.041 0.000 0.811 35 E CB -0.352 29.345 29.700 -0.006 0.000 0.746 35 E HN 0.562 nan 8.360 nan 0.000 0.466 36 D N 1.194 121.542 120.400 -0.086 0.000 2.116 36 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 36 D C 2.011 178.281 176.300 -0.050 0.000 0.998 36 D CA 1.709 55.655 54.000 -0.090 0.000 0.836 36 D CB -0.433 40.307 40.800 -0.099 0.000 0.951 36 D HN 0.324 nan 8.370 nan 0.000 0.449 37 Q N 0.076 119.852 119.800 -0.039 0.000 2.123 37 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 37 Q C 2.114 178.091 176.000 -0.037 0.000 0.966 37 Q CA 0.735 56.517 55.803 -0.034 0.000 0.845 37 Q CB -0.223 28.495 28.738 -0.035 0.000 0.907 37 Q HN 0.239 nan 8.270 nan 0.000 0.439 38 R N 0.508 120.983 120.500 -0.041 0.000 2.094 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 38 R C 1.974 178.255 176.300 -0.032 0.000 1.137 38 R CA 1.659 57.736 56.100 -0.037 0.000 0.943 38 R CB -0.322 29.955 30.300 -0.038 0.000 0.850 38 R HN 0.300 nan 8.270 nan 0.000 0.433 39 I N -0.073 120.476 120.570 -0.034 0.000 2.252 39 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 39 I C 2.565 178.669 176.117 -0.023 0.000 1.102 39 I CA 1.175 62.457 61.300 -0.030 0.000 1.385 39 I CB -0.354 37.621 38.000 -0.041 0.000 1.064 39 I HN 0.173 nan 8.210 nan 0.000 0.414 40 R N 1.085 121.571 120.500 -0.024 0.000 2.103 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 40 R C 2.511 178.803 176.300 -0.013 0.000 1.132 40 R CA 1.926 58.018 56.100 -0.014 0.000 0.925 40 R CB -1.157 29.133 30.300 -0.016 0.000 0.842 40 R HN 0.473 nan 8.270 nan 0.000 0.430 41 G N 0.923 109.709 108.800 -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 1.339 176.230 174.900 -0.016 0.000 1.135 41 G CA 1.238 46.323 45.100 -0.025 0.000 0.759 41 G HN 0.162 nan 8.290 nan 0.000 0.595 42 L N -0.116 121.100 121.223 -0.012 0.000 2.013 42 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 42 L C 2.908 179.781 176.870 0.005 0.000 1.081 42 L CA 1.052 55.889 54.840 -0.006 0.000 0.751 42 L CB -0.702 41.352 42.059 -0.009 0.000 0.901 42 L HN 0.362 nan 8.230 nan 0.000 0.440 43 L N -1.096 120.131 121.223 0.006 0.000 2.064 43 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 43 L C 2.075 178.970 176.870 0.041 0.000 1.077 43 L CA 1.847 56.697 54.840 0.017 0.000 0.766 43 L CB -1.214 40.851 42.059 0.010 0.000 0.890 43 L HN 0.227 nan 8.230 nan 0.000 0.435 44 E N 0.822 121.048 120.200 0.044 0.000 2.017 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 44 E C 2.157 178.812 176.600 0.091 0.000 0.997 44 E CA 1.866 58.316 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 0.586 nan 8.360 nan 0.000 0.448 45 K N 0.612 121.025 120.400 0.021 0.000 2.211 45 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 45 K C 1.985 178.611 176.600 0.044 0.000 1.050 45 K CA 0.577 56.865 56.287 0.001 0.000 0.945 45 K CB 0.065 32.548 32.500 -0.028 0.000 0.732 45 K HN 0.042 nan 8.250 nan 0.000 0.451 46 E N 0.885 121.111 120.200 0.043 0.000 2.026 46 E HA -0.178 4.172 4.350 -0.000 0.000 0.206 46 E C 0.911 177.544 176.600 0.054 0.000 1.028 46 E CA 1.477 57.900 56.400 0.038 0.000 0.845 46 E CB -0.058 29.659 29.700 0.028 0.000 0.772 46 E HN 0.164 nan 8.360 nan 0.000 0.462 47 L N 0.251 121.516 121.223 0.071 0.000 3.141 47 L HA 0.147 4.487 4.340 -0.000 0.000 0.263 47 L C 0.804 177.731 176.870 0.096 0.000 1.312 47 L CA -0.179 54.700 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 0.035 nan 8.230 nan 0.000 0.559 48 Y N 1.146 121.440 120.300 -0.010 0.000 2.365 48 Y HA -0.306 4.244 4.550 -0.000 0.000 0.287 48 Y C 2.568 178.455 175.900 -0.023 0.000 1.162 48 Y CA 1.605 59.695 58.100 -0.017 0.000 1.260 48 Y CB 0.104 38.551 38.460 -0.021 0.000 0.976 48 Y HN 0.513 nan 8.280 nan 0.000 0.548 49 S N -0.816 114.904 115.700 0.032 0.000 2.481 49 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 49 S C 2.265 176.823 174.600 -0.070 0.000 0.996 49 S CA 0.511 58.693 58.200 -0.031 0.000 0.942 49 S CB -0.774 62.434 63.200 0.014 0.000 0.768 49 S HN 0.436 nan 8.310 nan 0.000 0.520 50 A N 1.965 124.749 122.820 -0.060 0.000 1.948 50 A HA 0.308 4.628 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 1.332 53.335 52.037 -0.057 0.000 0.636 50 A CB -1.461 17.516 19.000 -0.038 0.000 0.815 50 A HN 1.703 nan 8.150 nan 0.000 0.449 51 G N -1.027 107.673 108.800 -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 0.104 174.908 174.900 -0.159 0.000 1.053 51 G CA -0.010 44.977 45.100 -0.188 0.000 0.764 51 G HN 1.435 nan 8.290 nan 0.000 0.495 52 L N -2.494 118.625 121.223 -0.173 0.000 2.472 52 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 52 L C 1.173 177.982 176.870 -0.101 0.000 1.254 52 L CA 0.726 55.509 54.840 -0.096 0.000 0.823 52 L CB 0.655 42.676 42.059 -0.064 0.000 1.096 52 L HN 0.977 nan 8.230 nan 0.000 0.521 53 A N 0.785 123.583 122.820 -0.037 0.000 2.654 53 A HA 0.339 4.659 4.320 -0.000 0.000 0.203 53 A C 0.467 178.043 177.584 -0.013 0.000 1.306 53 A CA -0.304 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 0.149 120.683 120.500 0.056 0.000 2.983 54 R HA 0.356 4.696 4.340 -0.000 0.000 0.290 54 R C -1.807 174.557 176.300 0.108 0.000 1.327 54 R CA -0.174 55.989 56.100 0.104 0.000 1.062 54 R CB 1.422 31.845 30.300 0.204 0.000 1.307 54 R HN 0.025 nan 8.270 nan 0.000 0.389 55 V N 4.032 123.986 119.914 0.065 0.000 2.162 55 V HA 0.122 4.242 4.120 -0.000 0.000 0.255 55 V C -0.298 175.834 176.094 0.064 0.000 1.304 55 V CA -0.364 61.966 62.300 0.051 0.000 1.198 55 V CB 0.254 32.107 31.823 0.049 0.000 1.333 55 V HN 0.623 nan 8.190 nan 0.000 0.493 56 D N 3.748 124.177 120.400 0.050 0.000 2.372 56 D HA 0.509 5.149 4.640 -0.000 0.000 0.243 56 D C -0.214 176.123 176.300 0.062 0.000 1.121 56 D CA 0.279 54.318 54.000 0.064 0.000 0.898 56 D CB 1.133 41.949 40.800 0.027 0.000 1.202 56 D HN 0.379 nan 8.370 nan 0.000 0.428 57 I N 0.880 121.517 120.570 0.110 0.000 2.534 57 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 57 I C -0.408 175.803 176.117 0.157 0.000 1.077 57 I CA -0.567 60.805 61.300 0.119 0.000 1.051 57 I CB 1.956 40.055 38.000 0.164 0.000 1.234 57 I HN 0.213 nan 8.210 nan 0.000 0.425 58 E N 5.952 126.213 120.200 0.101 0.000 3.167 58 E HA 0.261 4.611 4.350 -0.000 0.000 0.212 58 E C -0.544 176.107 176.600 0.085 0.000 1.143 58 E CA -0.473 55.996 56.400 0.116 0.000 1.002 58 E CB 0.744 30.488 29.700 0.074 0.000 1.315 58 E HN 0.404 nan 8.360 nan 0.000 0.422 59 R N 1.427 121.984 120.500 0.096 0.000 4.113 59 R HA 0.161 4.501 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 55.875 56.100 -0.042 0.000 1.402 59 R CB -0.248 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 1.515 124.372 122.820 0.061 0.000 2.492 60 A HA 0.237 4.557 4.320 -0.000 0.000 0.236 60 A C 0.726 178.345 177.584 0.058 0.000 1.078 60 A CA -0.071 52.014 52.037 0.080 0.000 0.773 60 A CB 0.197 19.228 19.000 0.052 0.000 1.023 60 A HN 0.694 nan 8.150 nan 0.000 0.504 61 A N 2.626 125.497 122.820 0.085 0.000 2.509 61 A HA 0.300 4.620 4.320 -0.000 0.000 0.282 61 A C 0.578 178.175 177.584 0.023 0.000 1.159 61 A CA 0.806 52.883 52.037 0.067 0.000 0.863 61 A CB -0.858 18.191 19.000 0.082 0.000 1.029 61 A HN 1.130 nan 8.150 nan 0.000 0.542 62 D N 0.877 121.273 120.400 -0.007 0.000 3.039 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 62 D C -0.363 175.921 176.300 -0.026 0.000 1.179 62 D CA 1.499 55.483 54.000 -0.028 0.000 0.880 62 D CB -1.363 39.426 40.800 -0.018 0.000 1.115 62 D HN 0.743 nan 8.370 nan 0.000 0.416 63 N N 0.278 118.966 118.700 -0.019 0.000 2.664 63 N HA 0.166 4.906 4.740 -0.000 0.000 0.287 63 N C 0.119 175.618 175.510 -0.018 0.000 1.869 63 N CA -0.211 52.830 53.050 -0.016 0.000 0.832 63 N CB 1.259 39.745 38.487 -0.001 0.000 1.293 63 N HN -0.058 nan 8.380 nan 0.000 0.498 64 V N 0.557 120.445 119.914 -0.043 0.000 3.230 64 V HA 0.100 4.220 4.120 -0.000 0.000 0.302 64 V C 1.396 177.473 176.094 -0.028 0.000 1.158 64 V CA 0.873 63.142 62.300 -0.051 0.000 1.279 64 V CB 0.834 32.597 31.823 -0.101 0.000 0.983 64 V HN 0.536 nan 8.190 nan 0.000 0.506 65 A N 1.902 124.712 122.820 -0.017 0.000 1.922 65 A HA 0.638 4.958 4.320 -0.000 0.000 0.192 65 A C 0.382 177.957 177.584 -0.014 0.000 2.007 65 A CA 0.650 52.681 52.037 -0.009 0.000 1.054 65 A CB 0.198 19.203 19.000 0.008 0.000 1.106 65 A HN 1.428 nan 8.150 nan 0.000 0.639 66 V N 0.159 120.072 119.914 -0.001 0.000 3.553 66 V HA -0.122 3.998 4.120 -0.000 0.000 0.508 66 V C -0.430 175.649 176.094 -0.026 0.000 0.682 66 V CA 1.008 63.306 62.300 -0.004 0.000 2.060 66 V CB -1.410 30.403 31.823 -0.016 0.000 2.485 66 V HN 0.894 nan 8.190 nan 0.000 0.510 67 T N 3.755 118.282 114.554 -0.044 0.000 3.477 67 T HA 0.383 4.733 4.350 -0.000 0.000 0.277 67 T C -0.382 174.205 174.700 -0.189 0.000 1.090 67 T CA -0.336 61.699 62.100 -0.108 0.000 1.635 67 T CB 0.868 69.668 68.868 -0.114 0.000 0.817 67 T HN 0.752 nan 8.240 nan 0.000 0.609 68 V N 2.960 122.796 119.914 -0.130 0.000 2.843 68 V HA 0.182 4.302 4.120 -0.000 0.000 0.305 68 V C 0.615 176.594 176.094 -0.192 0.000 1.065 68 V CA -0.363 61.869 62.300 -0.112 0.000 1.116 68 V CB 0.261 32.063 31.823 -0.035 0.000 0.968 68 V HN 0.663 nan 8.190 nan 0.000 0.487 69 H N 2.121 121.185 119.070 -0.010 0.000 2.467 69 H HA 0.630 5.186 4.556 -0.000 0.000 0.331 69 H C -0.509 174.800 175.328 -0.032 0.000 1.120 69 H CA -0.251 55.786 56.048 -0.018 0.000 1.270 69 H CB 1.932 31.682 29.762 -0.021 0.000 1.466 69 H HN 0.424 nan 8.280 nan 0.000 0.504 70 V N 1.345 121.312 119.914 0.088 0.000 2.962 70 V HA 0.353 4.473 4.120 -0.000 0.000 0.313 70 V C 1.024 177.122 176.094 0.007 0.000 1.099 70 V CA -0.498 61.814 62.300 0.020 0.000 0.971 70 V CB 1.593 33.414 31.823 -0.003 0.000 1.028 70 V HN 0.932 nan 8.190 nan 0.000 0.430 71 A N 2.489 125.293 122.820 -0.028 0.000 1.830 71 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 71 A C 1.069 178.642 177.584 -0.018 0.000 1.218 71 A CA 1.112 53.130 52.037 -0.033 0.000 0.628 71 A CB -0.503 18.462 19.000 -0.057 0.000 0.860 71 A HN 0.712 nan 8.150 nan 0.000 0.454 72 K N 1.166 121.554 120.400 -0.021 0.000 2.491 72 K HA 0.066 4.386 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 -1.013 55.267 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 0.374 nan 8.250 nan 0.000 0.481 73 P HA -0.162 nan 4.420 nan 0.000 0.212 73 P C 0.999 178.302 177.300 0.003 0.000 1.180 73 P CA 0.907 64.011 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 -1.251 107.551 108.800 0.003 0.000 2.848 74 G HA2 0.037 3.997 3.960 -0.000 0.000 0.208 74 G HA3 0.037 3.997 3.960 -0.000 0.000 0.208 74 G C 1.556 176.455 174.900 -0.001 0.000 1.152 74 G CA 0.074 45.174 45.100 0.001 0.000 0.789 74 G HN 0.183 nan 8.290 nan 0.000 0.531 75 V N 0.894 120.807 119.914 -0.001 0.000 2.332 75 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 75 V C 2.951 179.043 176.094 -0.003 0.000 1.055 75 V CA 1.667 63.966 62.300 -0.002 0.000 1.038 75 V CB -0.643 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 0.259 120.170 119.914 -0.005 0.000 2.332 76 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 76 V C 2.316 178.407 176.094 -0.005 0.000 1.055 76 V CA 1.722 64.019 62.300 -0.006 0.000 1.038 76 V CB -0.794 31.023 31.823 -0.008 0.000 0.651 76 V HN 0.436 nan 8.190 nan 0.000 0.450 77 I N 0.361 120.928 120.570 -0.005 0.000 2.657 77 I HA 0.045 4.215 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 1.553 62.850 61.300 -0.005 0.000 1.453 77 I CB -2.133 35.864 38.000 -0.005 0.000 1.092 77 I HN 0.563 nan 8.210 nan 0.000 0.452 78 G N 1.742 110.541 108.800 -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 0.402 175.302 174.900 -0.001 0.000 1.278 78 G CA -0.264 44.836 45.100 -0.001 0.000 0.965 78 G HN 0.426 nan 8.290 nan 0.000 0.504 79 R N 0.452 120.951 120.500 -0.000 0.000 3.385 79 R HA 0.463 4.803 4.340 -0.000 0.000 0.236 79 R C 1.322 177.622 176.300 -0.000 0.000 1.663 79 R CA 1.042 57.142 56.100 0.000 0.000 1.444 79 R CB -0.412 29.888 30.300 0.001 0.000 1.218 79 R HN 2.236 nan 8.270 nan 0.000 0.575 80 G N -0.961 107.839 108.800 -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 0.862 nan 8.290 nan 0.000 0.434 81 G N 0.180 108.979 108.800 -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 1.077 121.275 120.200 -0.003 0.000 3.312 82 E HA 0.267 4.617 4.350 -0.000 0.000 0.178 82 E C 2.088 178.686 176.600 -0.003 0.000 1.204 82 E CA -0.039 56.359 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 1.244 121.743 120.500 -0.003 0.000 2.200 83 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 83 R C 2.229 178.527 176.300 -0.005 0.000 1.127 83 R CA 0.928 57.027 56.100 -0.003 0.000 0.989 83 R CB -0.363 29.936 30.300 -0.001 0.000 0.869 83 R HN 0.336 nan 8.270 nan 0.000 0.459 84 I N 0.547 121.114 120.570 -0.005 0.000 2.145 84 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 84 I C 2.295 178.407 176.117 -0.008 0.000 1.075 84 I CA 1.718 63.013 61.300 -0.008 0.000 1.332 84 I CB -0.097 37.898 38.000 -0.008 0.000 1.033 84 I HN 0.144 nan 8.210 nan 0.000 0.410 85 R N 0.582 121.077 120.500 -0.007 0.000 2.062 85 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 85 R C 2.071 178.367 176.300 -0.008 0.000 1.128 85 R CA 2.034 58.130 56.100 -0.008 0.000 0.960 85 R CB -1.030 29.267 30.300 -0.006 0.000 0.855 85 R HN 0.351 nan 8.270 nan 0.000 0.432 86 V N 1.277 121.188 119.914 -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 2.069 64.366 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 0.290 nan 8.190 nan 0.000 0.455 87 L N -0.535 120.683 121.223 -0.008 0.000 2.056 87 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 87 L C 2.652 179.515 176.870 -0.013 0.000 1.078 87 L CA 1.774 56.608 54.840 -0.010 0.000 0.749 87 L CB -0.625 41.428 42.059 -0.010 0.000 0.901 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 R N 0.239 120.731 120.500 -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 1.119 57.210 56.100 -0.015 0.000 1.004 88 R CB 0.120 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 -0.522 119.670 120.200 -0.013 0.000 2.514 89 E HA -0.058 4.292 4.350 -0.000 0.000 0.215 89 E C 1.269 177.861 176.600 -0.013 0.000 0.946 89 E CA -0.177 56.215 56.400 -0.013 0.000 1.038 89 E CB 0.300 29.993 29.700 -0.010 0.000 1.069 89 E HN 0.231 nan 8.360 nan 0.000 0.503 90 E N 1.727 121.920 120.200 -0.012 0.000 2.008 90 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 90 E C 2.338 178.929 176.600 -0.015 0.000 0.986 90 E CA 1.217 57.609 56.400 -0.012 0.000 0.807 90 E CB -0.360 29.335 29.700 -0.010 0.000 0.766 90 E HN 0.446 nan 8.360 nan 0.000 0.450 91 L N -0.717 120.495 121.223 -0.018 0.000 2.263 91 L HA -0.062 4.278 4.340 -0.000 0.000 0.216 91 L C 2.352 179.206 176.870 -0.026 0.000 1.111 91 L CA 1.760 56.586 54.840 -0.024 0.000 0.773 91 L CB -0.663 41.379 42.059 -0.029 0.000 0.906 91 L HN 0.064 nan 8.230 nan 0.000 0.439 92 A N 0.537 123.343 122.820 -0.023 0.000 1.930 92 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 92 A C 2.328 179.900 177.584 -0.020 0.000 1.175 92 A CA 1.222 53.245 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 -0.335 120.055 120.400 -0.017 0.000 2.032 93 K HA -0.123 4.197 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 1.426 57.705 56.287 -0.014 0.000 0.927 93 K CB -0.728 31.765 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 0.372 177.230 176.870 -0.020 0.000 1.075 94 L CA 1.348 56.178 54.840 -0.016 0.000 0.747 94 L CB 0.106 42.154 42.059 -0.020 0.000 0.903 94 L HN 0.252 nan 8.230 nan 0.000 0.435 95 T N -3.067 111.471 114.554 -0.027 0.000 3.176 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.337 95 T C 0.133 174.811 174.700 -0.037 0.000 0.957 95 T CA -0.240 61.839 62.100 -0.035 0.000 1.092 95 T CB 0.875 69.715 68.868 -0.048 0.000 1.018 95 T HN 0.149 nan 8.240 nan 0.000 0.473 96 G N 2.572 111.352 108.800 -0.032 0.000 3.455 96 G HA2 0.208 4.168 3.960 -0.000 0.000 0.250 96 G HA3 0.208 4.168 3.960 -0.000 0.000 0.250 96 G C 0.893 175.773 174.900 -0.034 0.000 1.071 96 G CA -0.749 44.333 45.100 -0.030 0.000 1.812 96 G HN 0.568 nan 8.290 nan 0.000 0.643 97 K N 1.153 121.527 120.400 -0.042 0.000 2.630 97 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 97 K C 0.493 177.068 176.600 -0.040 0.000 1.024 97 K CA -0.501 55.757 56.287 -0.047 0.000 1.157 97 K CB -0.325 32.136 32.500 -0.065 0.000 0.899 97 K HN 0.349 nan 8.250 nan 0.000 0.501 98 N N 0.881 119.561 118.700 -0.032 0.000 2.537 98 N HA -0.176 4.564 4.740 -0.000 0.000 0.286 98 N C -1.217 174.276 175.510 -0.029 0.000 1.245 98 N CA 0.534 53.569 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 1.029 120.925 119.914 -0.030 0.000 2.482 99 V HA 0.766 4.886 4.120 -0.000 0.000 0.295 99 V C 0.418 176.496 176.094 -0.025 0.000 1.026 99 V CA -0.238 62.042 62.300 -0.032 0.000 0.856 99 V CB 1.536 33.331 31.823 -0.046 0.000 1.001 99 V HN 0.595 nan 8.190 nan 0.000 0.424 100 A N 6.184 128.992 122.820 -0.020 0.000 2.507 100 A HA 0.520 4.840 4.320 -0.000 0.000 0.235 100 A C -0.273 177.299 177.584 -0.020 0.000 1.070 100 A CA 0.021 52.048 52.037 -0.016 0.000 0.768 100 A CB 0.295 19.289 19.000 -0.011 0.000 1.011 100 A HN 1.387 nan 8.150 nan 0.000 0.502 101 L N 2.812 124.023 121.223 -0.019 0.000 2.318 101 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 101 L C -0.990 175.866 176.870 -0.024 0.000 1.008 101 L CA -0.521 54.306 54.840 -0.022 0.000 0.846 101 L CB 0.618 42.665 42.059 -0.020 0.000 1.220 101 L HN 0.735 nan 8.230 nan 0.000 0.423 102 N N 4.322 123.004 118.700 -0.031 0.000 2.362 102 N HA 0.667 5.407 4.740 -0.000 0.000 0.298 102 N C -1.207 174.266 175.510 -0.061 0.000 1.048 102 N CA -0.406 52.620 53.050 -0.040 0.000 0.858 102 N CB 2.765 41.228 38.487 -0.039 0.000 1.218 102 N HN 0.247 nan 8.380 nan 0.000 0.488 103 V N 0.793 120.667 119.914 -0.067 0.000 3.049 103 V HA 0.469 4.589 4.120 -0.000 0.000 0.309 103 V C -0.596 175.442 176.094 -0.095 0.000 1.148 103 V CA -0.815 61.432 62.300 -0.088 0.000 0.990 103 V CB 2.543 34.335 31.823 -0.052 0.000 1.039 103 V HN 0.533 nan 8.190 nan 0.000 0.430 104 Q N 0.760 120.482 119.800 -0.129 0.000 2.687 104 Q HA 0.572 4.912 4.340 -0.000 0.000 0.305 104 Q C -0.703 175.336 176.000 0.065 0.000 1.006 104 Q CA -0.718 55.059 55.803 -0.042 0.000 0.763 104 Q CB 3.014 31.699 28.738 -0.089 0.000 1.506 104 Q HN 0.862 nan 8.270 nan 0.000 0.459 105 E N -0.274 120.013 120.200 0.144 0.000 2.961 105 E HA 0.580 4.930 4.350 -0.000 0.000 0.254 105 E C -1.056 175.631 176.600 0.146 0.000 1.192 105 E CA -0.624 55.842 56.400 0.110 0.000 1.069 105 E CB 1.401 31.134 29.700 0.055 0.000 1.338 105 E HN 0.208 nan 8.360 nan 0.000 0.596 106 V N 2.555 122.495 119.914 0.043 0.000 2.516 106 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 106 V C -0.700 175.373 176.094 -0.035 0.000 0.992 106 V CA -0.693 61.594 62.300 -0.022 0.000 0.857 106 V CB 0.962 32.770 31.823 -0.025 0.000 1.047 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 Q N 2.928 122.703 119.800 -0.042 0.000 2.306 107 Q HA 0.421 4.761 4.340 -0.000 0.000 0.241 107 Q C 0.462 176.438 176.000 -0.041 0.000 0.948 107 Q CA -0.339 55.445 55.803 -0.032 0.000 0.886 107 Q CB 0.763 29.486 28.738 -0.025 0.000 1.227 107 Q HN 0.541 nan 8.270 nan 0.000 0.457 108 N N 1.753 120.436 118.700 -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 0.645 53.681 53.050 -0.024 0.000 0.701 108 N CB -0.112 38.360 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 0.219 109 P C 1.214 178.502 177.300 -0.020 0.000 1.150 109 P CA 1.081 64.163 63.100 -0.030 0.000 0.814 109 P CB 0.156 31.839 31.700 -0.028 0.000 0.787 110 N N 0.114 118.808 118.700 -0.010 0.000 2.192 110 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 110 N C 1.368 176.881 175.510 0.006 0.000 1.013 110 N CA 0.993 54.044 53.050 0.002 0.000 0.863 110 N CB -0.680 37.811 38.487 0.008 0.000 0.990 110 N HN 0.138 nan 8.380 nan 0.000 0.430 111 L N -0.643 120.578 121.223 -0.003 0.000 2.872 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.245 111 L C -0.413 176.443 176.870 -0.022 0.000 1.211 111 L CA -0.157 54.681 54.840 -0.003 0.000 1.013 111 L CB 0.406 42.462 42.059 -0.005 0.000 1.326 111 L HN -0.041 nan 8.230 nan 0.000 0.525 112 S N 0.206 115.891 115.700 -0.026 0.000 2.406 112 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 112 S C 1.101 175.683 174.600 -0.030 0.000 1.426 112 S CA -0.295 57.880 58.200 -0.042 0.000 1.179 112 S CB 1.655 64.820 63.200 -0.058 0.000 1.042 112 S HN 0.311 nan 8.310 nan 0.000 0.479 113 A N 4.657 127.472 122.820 -0.007 0.000 1.940 113 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 113 A C -0.634 176.946 177.584 -0.007 0.000 1.176 113 A CA 1.451 53.519 52.037 0.051 0.000 0.631 113 A CB -1.525 17.558 19.000 0.138 0.000 0.814 113 A HN 0.499 nan 8.150 nan 0.000 0.446 114 P HA -0.115 nan 4.420 nan 0.000 0.221 114 P C 1.390 178.595 177.300 -0.159 0.000 1.145 114 P CA 0.810 63.785 63.100 -0.209 0.000 0.795 114 P CB 0.041 31.638 31.700 -0.171 0.000 0.775 115 L N -1.831 119.324 121.223 -0.113 0.000 2.316 115 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 115 L C 1.963 178.778 176.870 -0.093 0.000 1.070 115 L CA 0.550 55.319 54.840 -0.119 0.000 0.820 115 L CB -0.116 41.887 42.059 -0.092 0.000 0.992 115 L HN -0.228 nan 8.230 nan 0.000 0.466 116 V N 0.058 119.942 119.914 -0.050 0.000 2.453 116 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 116 V C 2.700 178.783 176.094 -0.018 0.000 1.048 116 V CA 1.487 63.771 62.300 -0.026 0.000 1.049 116 V CB -0.855 30.969 31.823 0.002 0.000 0.672 116 V HN 0.497 nan 8.190 nan 0.000 0.457 117 A N -0.374 122.452 122.820 0.011 0.000 2.024 117 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 117 A C 2.184 179.753 177.584 -0.027 0.000 1.164 117 A CA 1.948 54.014 52.037 0.048 0.000 0.643 117 A CB -0.431 18.649 19.000 0.134 0.000 0.806 117 A HN 0.667 nan 8.150 nan 0.000 0.451 118 Q N -0.884 118.867 119.800 -0.083 0.000 2.050 118 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 118 Q C 2.342 178.281 176.000 -0.101 0.000 0.980 118 Q CA 1.491 57.226 55.803 -0.114 0.000 0.840 118 Q CB -0.319 28.264 28.738 -0.259 0.000 0.898 118 Q HN 0.745 nan 8.270 nan 0.000 0.424 119 R N 0.918 121.356 120.500 -0.104 0.000 2.119 119 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 119 R C 2.047 178.251 176.300 -0.161 0.000 1.146 119 R CA 1.752 57.779 56.100 -0.122 0.000 0.962 119 R CB -0.360 29.894 30.300 -0.077 0.000 0.863 119 R HN 0.138 nan 8.270 nan 0.000 0.442 120 V N 1.189 121.041 119.914 -0.104 0.000 2.220 120 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 120 V C 2.628 178.639 176.094 -0.138 0.000 1.049 120 V CA 2.116 64.356 62.300 -0.100 0.000 1.003 120 V CB -1.139 30.659 31.823 -0.042 0.000 0.634 120 V HN 0.598 nan 8.190 nan 0.000 0.444 121 A N -0.223 122.535 122.820 -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 54.168 52.037 -0.101 0.000 0.636 121 A CB -0.599 18.379 19.000 -0.037 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.449 122 E N -0.432 119.645 120.200 -0.205 0.000 2.204 122 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 122 E C 1.862 178.034 176.600 -0.712 0.000 0.989 122 E CA 1.149 57.357 56.400 -0.320 0.000 0.824 122 E CB -0.160 29.367 29.700 -0.289 0.000 0.756 122 E HN 0.778 nan 8.360 nan 0.000 0.477 123 Q N -0.029 119.323 119.800 -0.748 0.000 2.444 123 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 123 Q C 1.132 176.976 176.000 -0.261 0.000 0.948 123 Q CA 0.456 55.690 55.803 -0.948 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 -1.030 119.422 120.570 -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 0.059 61.299 61.300 -0.099 0.000 1.117 124 I CB 0.363 38.292 38.000 -0.117 0.000 1.091 124 I HN 0.067 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 0.085 4.435 4.350 -0.000 0.000 0.190 125 E C 0.519 177.153 176.600 0.058 0.000 0.971 125 E CA 0.708 57.106 56.400 -0.003 0.000 0.821 125 E CB 0.387 30.093 29.700 0.010 0.000 0.777 125 E HN 0.269 nan 8.360 nan 0.000 0.460 126 R N 0.167 120.768 120.500 0.168 0.000 2.648 126 R HA 0.237 4.577 4.340 -0.000 0.000 0.341 126 R C -1.380 175.044 176.300 0.207 0.000 1.154 126 R CA -0.241 55.953 56.100 0.157 0.000 1.228 126 R CB 0.451 30.833 30.300 0.138 0.000 1.311 126 R HN 0.020 nan 8.270 nan 0.000 0.659 127 R N -0.499 120.143 120.500 0.236 0.000 1.270 127 R HA -0.221 4.119 4.340 -0.000 0.000 0.409 127 R C -0.876 175.632 176.300 0.347 0.000 1.343 127 R CA 0.678 56.927 56.100 0.248 0.000 1.285 127 R CB -0.744 29.642 30.300 0.143 0.000 3.625 127 R HN 0.114 nan 8.270 nan 0.000 0.485 128 F N 0.194 120.166 119.950 0.037 0.000 3.233 128 F HA 0.723 5.250 4.527 -0.000 0.000 0.324 128 F C 0.734 176.556 175.800 0.036 0.000 1.443 128 F CA 0.020 58.038 58.000 0.030 0.000 1.043 128 F CB 0.052 39.066 39.000 0.023 0.000 1.662 128 F HN 0.678 nan 8.300 nan 0.000 0.447 129 A N 0.243 123.229 122.820 0.277 0.000 2.406 129 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 129 A C 0.142 177.810 177.584 0.139 0.000 1.082 129 A CA 0.125 52.253 52.037 0.152 0.000 0.786 129 A CB 0.126 19.205 19.000 0.133 0.000 1.029 129 A HN 0.464 nan 8.150 nan 0.000 0.495 130 V N 1.431 121.403 119.914 0.098 0.000 4.213 130 V HA 0.084 4.204 4.120 -0.000 0.000 0.179 130 V C 2.224 178.357 176.094 0.066 0.000 1.148 130 V CA 0.469 62.822 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 0.461 120.991 120.500 0.050 0.000 2.062 131 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 131 R C 2.361 178.686 176.300 0.041 0.000 1.136 131 R CA 1.468 57.591 56.100 0.039 0.000 0.948 131 R CB -0.289 30.027 30.300 0.027 0.000 0.845 131 R HN 0.380 nan 8.270 nan 0.000 0.430 132 R N 0.453 120.978 120.500 0.040 0.000 2.189 132 R HA 0.032 4.372 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 0.756 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 -0.198 4.122 4.320 -0.000 0.000 0.222 133 A C 1.924 179.543 177.584 0.059 0.000 1.162 133 A CA 1.247 53.326 52.037 0.069 0.000 0.655 133 A CB -0.524 18.526 19.000 0.083 0.000 0.805 133 A HN 0.192 nan 8.150 nan 0.000 0.461 134 I N -0.662 119.941 120.570 0.055 0.000 2.034 134 I HA -0.304 3.866 4.170 -0.000 0.000 0.228 134 I C 2.430 178.580 176.117 0.054 0.000 1.041 134 I CA 1.897 63.231 61.300 0.056 0.000 1.321 134 I CB -0.419 37.616 38.000 0.058 0.000 1.062 134 I HN 0.215 nan 8.210 nan 0.000 0.389 135 K N 0.333 120.764 120.400 0.052 0.000 2.280 135 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 135 K C 2.079 178.705 176.600 0.044 0.000 1.047 135 K CA 0.806 57.122 56.287 0.049 0.000 0.942 135 K CB -0.131 32.396 32.500 0.045 0.000 0.739 135 K HN 0.335 nan 8.250 nan 0.000 0.457 136 Q N -0.440 119.388 119.800 0.046 0.000 2.308 136 Q HA -0.126 4.214 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 1.072 56.903 55.803 0.047 0.000 0.881 136 Q CB 0.144 28.917 28.738 0.057 0.000 0.917 136 Q HN 0.242 nan 8.270 nan 0.000 0.443 137 A N -0.639 122.207 122.820 0.043 0.000 2.812 137 A HA 0.401 4.721 4.320 -0.000 0.000 0.294 137 A C 0.526 178.132 177.584 0.036 0.000 1.014 137 A CA -0.276 51.783 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 -0.970 118.967 119.914 0.038 0.000 3.400 138 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 138 V C 1.598 177.713 176.094 0.035 0.000 1.617 138 V CA 0.155 62.478 62.300 0.039 0.000 1.044 138 V CB 0.335 32.187 31.823 0.047 0.000 0.858 138 V HN 0.495 nan 8.190 nan 0.000 0.425 139 Q N 1.141 120.961 119.800 0.033 0.000 2.089 139 Q HA 0.001 4.341 4.340 -0.000 0.000 0.195 139 Q C 2.146 178.162 176.000 0.026 0.000 0.963 139 Q CA 1.101 56.922 55.803 0.029 0.000 0.834 139 Q CB -0.266 28.488 28.738 0.028 0.000 0.906 139 Q HN 0.563 nan 8.270 nan 0.000 0.452 140 R N 0.810 121.325 120.500 0.025 0.000 2.170 140 R HA -0.097 4.243 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 1.001 57.114 56.100 0.022 0.000 0.984 140 R CB -1.026 29.285 30.300 0.020 0.000 0.869 140 R HN 0.018 nan 8.270 nan 0.000 0.455 141 V N 1.163 121.093 119.914 0.027 0.000 2.217 141 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 141 V C 2.176 178.288 176.094 0.030 0.000 1.050 141 V CA 2.310 64.628 62.300 0.031 0.000 1.007 141 V CB -0.481 31.362 31.823 0.033 0.000 0.639 141 V HN 0.310 nan 8.190 nan 0.000 0.452 142 M N 0.019 119.635 119.600 0.026 0.000 2.460 142 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 142 M C 1.947 178.260 176.300 0.020 0.000 1.071 142 M CA 1.594 56.908 55.300 0.023 0.000 1.096 142 M CB -0.983 31.628 32.600 0.018 0.000 1.408 142 M HN 0.500 nan 8.290 nan 0.000 0.463 143 E N -0.366 119.846 120.200 0.020 0.000 2.233 143 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 143 E C 0.343 176.953 176.600 0.017 0.000 1.004 143 E CA 1.466 57.876 56.400 0.018 0.000 0.819 143 E CB -0.010 29.700 29.700 0.017 0.000 0.738 143 E HN 0.606 nan 8.360 nan 0.000 0.478 144 S N -1.969 113.743 115.700 0.020 0.000 2.902 144 S HA 0.527 4.997 4.470 -0.000 0.000 0.250 144 S C 0.547 175.163 174.600 0.027 0.000 1.046 144 S CA -0.053 58.159 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 1.979 110.795 108.800 0.028 0.000 3.298 145 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 145 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 145 G C 0.385 175.311 174.900 0.044 0.000 1.681 145 G CA 0.366 45.487 45.100 0.034 0.000 1.094 145 G HN 1.966 nan 8.290 nan 0.000 0.575 146 A N 0.097 122.961 122.820 0.074 0.000 2.136 146 A HA -0.019 4.301 4.320 -0.000 0.000 0.274 146 A C 0.503 178.132 177.584 0.075 0.000 1.388 146 A CA 2.425 54.522 52.037 0.099 0.000 0.741 146 A CB -1.739 17.303 19.000 0.070 0.000 1.173 146 A HN 1.376 nan 8.150 nan 0.000 0.329 147 K N 0.383 120.818 120.400 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 1.139 57.385 56.287 -0.069 0.000 1.059 147 K CB 0.228 32.556 32.500 -0.286 0.000 0.901 147 K HN 2.158 nan 8.250 nan 0.000 0.475 148 G N 1.196 109.974 108.800 -0.037 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 -0.432 174.476 174.900 0.014 0.000 1.205 148 G CA -0.499 44.590 45.100 -0.018 0.000 0.781 148 G HN 0.680 nan 8.290 nan 0.000 0.648 149 A N 0.371 123.192 122.820 0.001 0.000 2.758 149 A HA 0.620 4.940 4.320 -0.000 0.000 0.223 149 A C 0.264 177.845 177.584 -0.006 0.000 0.877 149 A CA 0.677 52.722 52.037 0.012 0.000 1.152 149 A CB 0.220 19.231 19.000 0.019 0.000 1.239 149 A HN 0.910 nan 8.150 nan 0.000 0.470 150 K N 1.304 121.693 120.400 -0.019 0.000 2.263 150 K HA 0.556 4.876 4.320 -0.000 0.000 0.282 150 K C -1.223 175.368 176.600 -0.015 0.000 1.089 150 K CA 0.083 56.339 56.287 -0.052 0.000 0.907 150 K CB 0.588 33.037 32.500 -0.085 0.000 1.148 150 K HN 0.136 nan 8.250 nan 0.000 0.470 151 V N 5.905 125.812 119.914 -0.013 0.000 2.925 151 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 151 V C -0.307 175.782 176.094 -0.008 0.000 1.104 151 V CA -0.948 61.358 62.300 0.010 0.000 0.954 151 V CB 2.025 33.863 31.823 0.026 0.000 1.022 151 V HN 0.625 nan 8.190 nan 0.000 0.427 152 I N 2.358 122.919 120.570 -0.014 0.000 2.822 152 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 152 I C 0.223 176.341 176.117 0.002 0.000 1.011 152 I CA -0.518 60.772 61.300 -0.017 0.000 1.105 152 I CB 1.799 39.772 38.000 -0.046 0.000 1.291 152 I HN 0.360 nan 8.210 nan 0.000 0.474 153 V N 1.251 121.173 119.914 0.015 0.000 5.190 153 V HA 0.344 4.464 4.120 -0.000 0.000 0.160 153 V C 0.715 176.827 176.094 0.031 0.000 0.952 153 V CA 0.817 63.133 62.300 0.026 0.000 1.434 153 V CB 0.590 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 -1.447 114.276 115.700 0.038 0.000 4.738 154 S HA 0.513 4.983 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 0.727 58.952 58.200 0.042 0.000 1.277 154 S CB 0.798 64.027 63.200 0.047 0.000 1.680 154 S HN 1.945 nan 8.310 nan 0.000 0.502 155 G N 0.742 109.573 108.800 0.051 0.000 2.325 155 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 155 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 155 G C -1.630 173.309 174.900 0.064 0.000 1.448 155 G CA -0.291 44.841 45.100 0.052 0.000 0.838 155 G HN 0.668 nan 8.290 nan 0.000 0.579 156 R N -1.917 118.616 120.500 0.055 0.000 1.403 156 R HA -0.171 4.169 4.340 -0.000 0.000 0.455 156 R C -0.834 175.501 176.300 0.059 0.000 1.336 156 R CA 0.859 56.991 56.100 0.054 0.000 1.354 156 R CB -0.679 29.672 30.300 0.085 0.000 3.536 156 R HN 0.699 nan 8.270 nan 0.000 0.519 157 I N 1.627 122.217 120.570 0.033 0.000 2.782 157 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 157 I C 1.137 177.262 176.117 0.013 0.000 1.247 157 I CA 0.591 61.913 61.300 0.037 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 3.211 112.042 108.800 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 0.107 45.208 45.100 0.002 0.000 0.625 158 G HN 1.291 nan 8.290 nan 0.000 0.532 159 G N -1.297 107.307 108.800 -0.327 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 0.494 175.273 174.900 -0.200 0.000 1.157 159 G CA 1.040 45.863 45.100 -0.461 0.000 0.945 159 G HN 1.801 nan 8.290 nan 0.000 0.518 160 A N 0.204 122.961 122.820 -0.104 0.000 2.791 160 A HA 0.758 5.078 4.320 -0.000 0.000 0.212 160 A C 1.283 178.843 177.584 -0.040 0.000 1.976 160 A CA 1.581 53.586 52.037 -0.053 0.000 0.920 160 A CB 0.296 19.284 19.000 -0.020 0.000 1.800 160 A HN 0.408 nan 8.150 nan 0.000 0.773 161 E N -2.828 117.362 120.200 -0.016 0.000 2.555 161 E HA 0.139 4.489 4.350 -0.000 0.000 0.209 161 E C 1.149 177.753 176.600 0.006 0.000 0.847 161 E CA -0.083 56.313 56.400 -0.007 0.000 1.438 161 E CB 0.404 30.099 29.700 -0.008 0.000 1.420 161 E HN 0.461 nan 8.360 nan 0.000 0.755 162 Q N 0.099 119.905 119.800 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 -0.361 55.452 55.803 0.017 0.000 0.442 162 Q CB 1.299 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 1.384 124.220 122.820 0.028 0.000 3.158 163 A HA 0.412 4.732 4.320 -0.000 0.000 0.302 163 A C -0.601 177.005 177.584 0.035 0.000 1.162 163 A CA -0.456 51.602 52.037 0.035 0.000 0.824 163 A CB 0.424 19.446 19.000 0.036 0.000 1.322 163 A HN 0.433 nan 8.150 nan 0.000 0.510 164 R N 0.163 120.685 120.500 0.036 0.000 2.747 164 R HA 0.645 4.985 4.340 -0.000 0.000 0.278 164 R C -0.277 176.051 176.300 0.048 0.000 1.153 164 R CA 0.123 56.248 56.100 0.041 0.000 1.206 164 R CB 0.514 30.837 30.300 0.039 0.000 1.161 164 R HN 0.522 nan 8.270 nan 0.000 0.589 165 T N 0.167 114.756 114.554 0.059 0.000 2.896 165 T HA 0.210 4.560 4.350 -0.000 0.000 0.297 165 T C -1.037 173.717 174.700 0.090 0.000 1.108 165 T CA -0.772 61.365 62.100 0.063 0.000 1.004 165 T CB 2.182 71.082 68.868 0.053 0.000 1.159 165 T HN 0.345 nan 8.240 nan 0.000 0.499 166 E N 0.213 120.465 120.200 0.087 0.000 2.266 166 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 166 E C -0.581 176.120 176.600 0.167 0.000 1.018 166 E CA -0.591 55.883 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 3.944 125.247 121.300 0.006 0.000 1.457 167 W HA 0.411 5.071 4.660 -0.000 0.000 0.588 167 W C 0.071 176.592 176.519 0.004 0.000 1.238 167 W CA 1.485 58.832 57.345 0.003 0.000 1.241 167 W CB -0.471 28.991 29.460 0.003 0.000 2.901 167 W HN 0.717 nan 8.180 nan 0.000 0.749 168 A N -0.220 122.709 122.820 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 -0.393 0.000 0.138 168 A CA 0.243 52.271 52.037 -0.016 0.000 0.025 168 A CB -1.846 17.187 19.000 0.055 0.000 3.974 168 A HN 2.012 nan 8.150 nan 0.000 0.548 169 A N 2.997 125.605 122.820 -0.354 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 0.530 52.362 52.037 -0.342 0.000 0.863 169 A CB 0.229 18.887 19.000 -0.570 0.000 1.464 169 A HN 1.519 nan 8.150 nan 0.000 0.438 170 Q N 0.162 119.898 119.800 -0.106 0.000 2.605 170 Q HA 0.817 5.157 4.340 -0.000 0.000 0.296 170 Q C 0.270 176.226 176.000 -0.074 0.000 1.056 170 Q CA -0.533 55.229 55.803 -0.067 0.000 0.778 170 Q CB 1.781 30.501 28.738 -0.030 0.000 1.497 170 Q HN 2.212 nan 8.270 nan 0.000 0.443 171 G N 0.672 109.422 108.800 -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 -0.649 44.376 45.100 -0.125 0.000 0.986 171 G HN 0.476 nan 8.290 nan 0.000 0.595 172 R N 0.429 120.802 120.500 -0.211 0.000 3.268 172 R HA 0.338 4.678 4.340 -0.000 0.000 0.217 172 R C 0.308 176.506 176.300 -0.171 0.000 1.568 172 R CA -0.139 55.853 56.100 -0.180 0.000 1.322 172 R CB 0.200 30.390 30.300 -0.183 0.000 1.280 172 R HN 0.374 nan 8.270 nan 0.000 0.667 173 V N 4.112 123.991 119.914 -0.057 0.000 2.326 173 V HA 0.178 4.298 4.120 -0.000 0.000 0.254 173 V C -1.420 174.699 176.094 0.042 0.000 1.022 173 V CA -1.391 60.958 62.300 0.082 0.000 1.074 173 V CB 0.232 32.130 31.823 0.124 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 0.401 177.697 177.300 -0.006 0.000 1.270 174 P CA -0.131 62.972 63.100 0.005 0.000 0.791 174 P CB 2.310 34.016 31.700 0.009 0.000 1.089 175 L N -1.695 119.514 121.223 -0.023 0.000 2.815 175 L HA 0.168 4.508 4.340 -0.000 0.000 0.241 175 L C 2.114 178.917 176.870 -0.111 0.000 1.047 175 L CA 0.182 54.975 54.840 -0.079 0.000 0.939 175 L CB -0.230 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 -0.197 118.813 119.070 -0.099 0.000 2.568 176 H HA 0.056 4.612 4.556 -0.000 0.000 0.275 176 H C -0.270 174.994 175.328 -0.105 0.000 1.028 176 H CA 1.148 57.132 56.048 -0.107 0.000 1.173 176 H CB 0.203 29.917 29.762 -0.080 0.000 1.335 176 H HN 0.104 nan 8.280 nan 0.000 0.614 177 T N -0.397 114.155 114.554 -0.003 0.000 2.923 177 T HA 0.173 4.523 4.350 -0.000 0.000 0.311 177 T C -1.229 173.445 174.700 -0.043 0.000 1.183 177 T CA -0.954 61.135 62.100 -0.017 0.000 1.020 177 T CB 0.903 69.776 68.868 0.009 0.000 1.165 177 T HN 0.048 nan 8.240 nan 0.000 0.482 178 L N 4.682 125.878 121.223 -0.045 0.000 2.376 178 L HA 0.533 4.873 4.340 -0.000 0.000 0.250 178 L C 0.369 177.237 176.870 -0.003 0.000 1.335 178 L CA 0.765 55.582 54.840 -0.038 0.000 1.214 178 L CB -1.249 40.790 42.059 -0.034 0.000 1.395 178 L HN 0.638 nan 8.230 nan 0.000 0.424 179 R N 2.178 122.688 120.500 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 0.667 31.001 30.300 0.057 0.000 1.392 179 R HN 0.537 nan 8.270 nan 0.000 0.766 180 A N 0.644 123.516 122.820 0.086 0.000 1.876 180 A HA 0.253 4.573 4.320 -0.000 0.000 0.193 180 A C 0.010 177.526 177.584 -0.113 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 -0.597 118.032 118.700 -0.117 0.000 2.568 181 N HA -0.129 4.611 4.740 -0.000 0.000 0.285 181 N C -0.932 174.461 175.510 -0.195 0.000 1.602 181 N CA 0.992 53.934 53.050 -0.180 0.000 1.043 181 N CB -1.339 36.985 38.487 -0.271 0.000 0.920 181 N HN 0.535 nan 8.380 nan 0.000 0.467 182 I N 0.948 121.470 120.570 -0.079 0.000 2.894 182 I HA 0.459 4.629 4.170 -0.000 0.000 0.302 182 I C -0.645 175.473 176.117 0.003 0.000 1.188 182 I CA -0.925 60.366 61.300 -0.016 0.000 1.014 182 I CB 2.185 40.246 38.000 0.102 0.000 1.242 182 I HN 0.459 nan 8.210 nan 0.000 0.430 183 D N 2.672 123.069 120.400 -0.004 0.000 2.738 183 D HA 0.546 5.186 4.640 -0.000 0.000 0.237 183 D C -1.933 174.357 176.300 -0.017 0.000 1.123 183 D CA -0.144 53.849 54.000 -0.013 0.000 0.856 183 D CB 2.288 43.062 40.800 -0.043 0.000 1.552 183 D HN 0.367 nan 8.370 nan 0.000 0.480 184 Y N 1.180 121.351 120.300 -0.214 0.000 2.558 184 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 184 Y C -1.150 174.643 175.900 -0.177 0.000 1.125 184 Y CA -0.728 57.178 58.100 -0.323 0.000 1.039 184 Y CB 1.907 39.871 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 -1.067 0.000 2.495 185 G HA2 0.441 4.401 3.960 -0.000 0.000 0.318 185 G HA3 0.441 4.401 3.960 -0.000 0.000 0.318 185 G C -1.662 172.644 174.900 -0.989 0.000 1.257 185 G CA -0.839 43.801 45.100 -0.767 0.000 0.962 185 G HN 0.675 nan 8.290 nan 0.000 0.483 186 F N 1.778 121.385 119.950 -0.572 0.000 2.646 186 F HA 0.319 4.846 4.527 -0.000 0.000 0.363 186 F C 0.539 176.265 175.800 -0.123 0.000 1.143 186 F CA 0.444 58.273 58.000 -0.285 0.000 1.356 186 F CB 0.829 39.756 39.000 -0.120 0.000 1.055 186 F HN 0.635 nan 8.300 nan 0.000 0.606 187 A N 7.890 130.115 122.820 -0.991 0.000 2.969 187 A HA 0.353 4.673 4.320 -0.000 0.000 0.303 187 A C -1.134 175.944 177.584 -0.844 0.000 1.198 187 A CA -0.706 50.946 52.037 -0.643 0.000 0.819 187 A CB -0.039 18.849 19.000 -0.185 0.000 1.385 187 A HN 0.733 nan 8.150 nan 0.000 0.479 188 L N 1.936 122.451 121.223 -1.181 0.000 2.514 188 L HA 0.358 4.698 4.340 -0.000 0.000 0.280 188 L C 0.618 177.319 176.870 -0.281 0.000 1.223 188 L CA 0.947 55.439 54.840 -0.580 0.000 0.864 188 L CB 1.043 42.959 42.059 -0.240 0.000 1.118 188 L HN 0.809 nan 8.230 nan 0.000 0.494 189 A N 6.947 129.675 122.820 -0.153 0.000 2.969 189 A HA 0.323 4.643 4.320 -0.000 0.000 0.328 189 A C 0.292 177.821 177.584 -0.091 0.000 1.355 189 A CA -0.668 51.305 52.037 -0.108 0.000 1.018 189 A CB -0.170 18.789 19.000 -0.069 0.000 1.159 189 A HN 0.698 nan 8.150 nan 0.000 0.505 190 R N 1.658 122.098 120.500 -0.100 0.000 2.457 190 R HA 0.134 4.474 4.340 -0.000 0.000 0.335 190 R C -0.524 175.704 176.300 -0.119 0.000 1.003 190 R CA 0.611 56.657 56.100 -0.089 0.000 1.003 190 R CB -0.128 30.123 30.300 -0.081 0.000 0.950 190 R HN 0.592 nan 8.270 nan 0.000 0.428 191 T N 1.632 116.102 114.554 -0.140 0.000 2.855 191 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 191 T C 1.379 175.921 174.700 -0.263 0.000 1.007 191 T CA -0.611 61.331 62.100 -0.263 0.000 1.009 191 T CB 1.891 70.574 68.868 -0.308 0.000 0.983 191 T HN 0.384 nan 8.240 nan 0.000 0.455 192 T N 1.338 115.674 114.554 -0.363 0.000 2.833 192 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 192 T C 1.287 175.926 174.700 -0.102 0.000 1.054 192 T CA 1.518 63.499 62.100 -0.198 0.000 1.135 192 T CB -0.331 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 -0.292 120.020 120.300 0.019 0.000 2.445 193 Y HA 0.643 5.193 4.550 -0.000 0.000 0.247 193 Y C 0.747 176.657 175.900 0.016 0.000 1.129 193 Y CA -1.065 57.045 58.100 0.017 0.000 1.251 193 Y CB 0.255 38.726 38.460 0.019 0.000 1.176 193 Y HN 0.089 nan 8.280 nan 0.000 0.522 194 G N 0.734 109.570 108.800 0.060 0.000 1.787 194 G HA2 0.290 4.250 3.960 -0.000 0.000 0.235 194 G HA3 0.290 4.250 3.960 -0.000 0.000 0.235 194 G C -1.200 173.716 174.900 0.027 0.000 1.736 194 G CA -0.782 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 2.585 122.498 119.914 -0.001 0.000 2.953 195 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 195 V C 1.050 177.156 176.094 0.020 0.000 1.138 195 V CA 0.611 62.906 62.300 -0.009 0.000 1.266 195 V CB 0.674 32.499 31.823 0.003 0.000 0.923 195 V HN 0.662 nan 8.190 nan 0.000 0.505 196 L N 2.064 123.294 121.223 0.012 0.000 2.205 196 L HA 0.905 5.245 4.340 -0.000 0.000 0.242 196 L C 0.285 177.173 176.870 0.030 0.000 1.115 196 L CA -0.644 54.215 54.840 0.032 0.000 0.987 196 L CB 2.100 44.181 42.059 0.037 0.000 1.568 196 L HN 0.745 nan 8.230 nan 0.000 0.450 197 G N -0.382 108.443 108.800 0.042 0.000 2.563 197 G HA2 0.635 4.595 3.960 -0.000 0.000 0.302 197 G HA3 0.635 4.595 3.960 -0.000 0.000 0.302 197 G C -1.522 173.410 174.900 0.053 0.000 1.301 197 G CA -0.383 44.752 45.100 0.058 0.000 0.965 197 G HN 0.186 nan 8.290 nan 0.000 0.480 198 V N 1.366 121.326 119.914 0.076 0.000 2.630 198 V HA 0.617 4.737 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 -0.787 61.563 62.300 0.084 0.000 0.934 198 V CB 1.946 33.856 31.823 0.145 0.000 1.003 198 V HN 0.654 nan 8.190 nan 0.000 0.451 199 K N 2.250 122.579 120.400 -0.119 0.000 3.394 199 K HA 0.374 4.694 4.320 -0.000 0.000 0.175 199 K C -0.321 176.166 176.600 -0.188 0.000 1.047 199 K CA -0.160 56.001 56.287 -0.210 0.000 0.814 199 K CB 1.567 34.062 32.500 -0.009 0.000 0.803 199 K HN 0.757 nan 8.250 nan 0.000 0.522 200 A N 1.356 123.843 122.820 -0.555 0.000 2.457 200 A HA 0.405 4.725 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 0.319 52.233 52.037 -0.204 0.000 0.956 200 A CB -0.421 18.593 19.000 0.024 0.000 1.135 200 A HN 0.300 nan 8.150 nan 0.000 0.535 201 Y N 2.143 122.365 120.300 -0.130 0.000 2.327 201 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 201 Y C -0.100 175.798 175.900 -0.004 0.000 0.999 201 Y CA -0.650 57.424 58.100 -0.044 0.000 1.195 201 Y CB 1.469 39.888 38.460 -0.068 0.000 1.132 201 Y HN 0.546 nan 8.280 nan 0.000 0.455 202 I N 2.160 122.816 120.570 0.143 0.000 2.969 202 I HA 0.316 4.486 4.170 -0.000 0.000 0.307 202 I C -0.524 175.685 176.117 0.153 0.000 1.149 202 I CA -1.329 60.053 61.300 0.136 0.000 1.008 202 I CB 2.124 40.186 38.000 0.103 0.000 1.232 202 I HN 0.344 nan 8.210 nan 0.000 0.435 203 F N 2.607 122.570 119.950 0.022 0.000 2.650 203 F HA -0.001 4.526 4.527 -0.000 0.000 0.355 203 F C 0.636 176.442 175.800 0.010 0.000 1.163 203 F CA 0.984 58.992 58.000 0.012 0.000 1.374 203 F CB 0.493 39.494 39.000 0.002 0.000 1.065 203 F HN 0.346 nan 8.300 nan 0.000 0.616 204 L N 1.496 122.281 121.223 -0.731 0.000 2.860 204 L HA 0.490 4.830 4.340 -0.000 0.000 0.251 204 L C 0.398 176.888 176.870 -0.633 0.000 1.041 204 L CA 0.714 55.277 54.840 -0.461 0.000 0.985 204 L CB 0.596 42.479 42.059 -0.293 0.000 1.656 204 L HN 0.818 nan 8.230 nan 0.000 0.526 205 G N -0.905 107.204 108.800 -1.152 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 -0.476 0.000 1.393 205 G CA -0.013 44.701 45.100 -0.643 0.000 0.796 205 G HN -0.025 nan 8.290 nan 0.000 0.494 206 E N -1.413 118.769 120.200 -0.030 0.000 2.799 206 E HA 0.515 4.865 4.350 -0.000 0.000 0.298 206 E C 0.594 177.204 176.600 0.017 0.000 0.805 206 E CA 0.039 56.492 56.400 0.089 0.000 1.265 206 E CB 0.580 30.387 29.700 0.179 0.000 2.052 206 E HN 0.313 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