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 3bjb_1_A DATA FIRST_RESID 15 DATA SEQUENCE SEEQRARHVR XLEAAIELAT EKELARVQXH EVAKRAGVAI GTLYRYFPSK DATA SEQUENCE THLFVAVXVD QIDRXXXXXX XXXXXGESPQ DAVYNVLVRA TRGLLRRPAL DATA SEQUENCE STAXIQSTST ANVASVPDAG KVDRAFRQIX LDAAGXXHPT EEDLTALRLL DATA SEQUENCE VQLWFGVIQS CLNGRVSIPD AESDIRRACD LLLVNLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.603 174.600 0.006 0.000 1.055 15 S CA 0.000 58.206 58.200 0.011 0.000 1.107 15 S CB 0.000 63.203 63.200 0.005 0.000 0.593 16 E N 1.708 121.914 120.200 0.010 0.000 2.453 16 E HA 0.409 4.759 4.350 0.000 0.000 0.211 16 E C 1.254 177.866 176.600 0.021 0.000 0.897 16 E CA 0.426 56.832 56.400 0.009 0.000 1.063 16 E CB -0.357 29.346 29.700 0.005 0.000 1.080 16 E HN 0.316 nan 8.360 nan 0.000 0.512 17 E N 1.375 121.589 120.200 0.025 0.000 2.114 17 E HA -0.300 4.050 4.350 0.000 0.000 0.199 17 E C 1.978 178.608 176.600 0.050 0.000 1.008 17 E CA 2.056 58.476 56.400 0.034 0.000 0.810 17 E CB -0.181 29.539 29.700 0.033 0.000 0.739 17 E HN 0.570 nan 8.360 nan 0.000 0.456 18 Q N 0.176 120.006 119.800 0.050 0.000 2.224 18 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 18 Q C 1.870 177.901 176.000 0.051 0.000 0.970 18 Q CA 1.220 57.065 55.803 0.070 0.000 0.865 18 Q CB 0.105 28.880 28.738 0.061 0.000 0.922 18 Q HN 0.101 nan 8.270 nan 0.000 0.445 19 R N -0.506 120.010 120.500 0.027 0.000 2.140 19 R HA 0.152 4.492 4.340 0.000 0.000 0.213 19 R C 2.257 178.599 176.300 0.070 0.000 1.059 19 R CA 0.888 57.000 56.100 0.020 0.000 1.000 19 R CB -0.088 30.204 30.300 -0.013 0.000 0.910 19 R HN 0.317 nan 8.270 nan 0.000 0.455 20 A N 0.995 123.848 122.820 0.055 0.000 1.898 20 A HA -0.182 4.138 4.320 0.000 0.000 0.216 20 A C 2.042 179.669 177.584 0.070 0.000 1.181 20 A CA 1.365 53.434 52.037 0.054 0.000 0.620 20 A CB -0.416 18.606 19.000 0.038 0.000 0.819 20 A HN 0.193 nan 8.150 nan 0.000 0.442 21 R N -1.324 119.228 120.500 0.087 0.000 2.139 21 R HA -0.258 4.082 4.340 0.000 0.000 0.243 21 R C 2.015 178.398 176.300 0.138 0.000 1.145 21 R CA 2.154 58.321 56.100 0.112 0.000 0.976 21 R CB -0.450 29.934 30.300 0.141 0.000 0.866 21 R HN 0.771 nan 8.270 nan 0.000 0.449 22 H N -1.086 118.006 119.070 0.035 0.000 2.415 22 H HA 0.055 4.611 4.556 0.000 0.000 0.297 22 H C 1.655 177.010 175.328 0.045 0.000 1.048 22 H CA 1.505 57.571 56.048 0.030 0.000 1.365 22 H CB 0.248 29.966 29.762 -0.073 0.000 1.421 22 H HN 0.034 nan 8.280 nan 0.000 0.533 23 V N 1.343 121.289 119.914 0.053 0.000 2.515 23 V HA -0.114 4.006 4.120 0.000 0.000 0.250 23 V C 1.622 177.692 176.094 -0.042 0.000 1.058 23 V CA 0.951 63.248 62.300 -0.004 0.000 1.064 23 V CB -0.441 31.402 31.823 0.033 0.000 0.675 23 V HN 0.264 nan 8.190 nan 0.000 0.461 27 E N 0.700 120.826 120.200 -0.123 0.000 2.046 27 E HA -0.070 4.280 4.350 0.000 0.000 0.190 27 E C 1.839 178.397 176.600 -0.070 0.000 0.982 27 E CA 1.292 57.649 56.400 -0.073 0.000 0.800 27 E CB -0.179 29.494 29.700 -0.045 0.000 0.756 27 E HN 0.353 nan 8.360 nan 0.000 0.449 28 A N 2.616 125.384 122.820 -0.087 0.000 1.881 28 A HA -0.258 4.062 4.320 0.000 0.000 0.219 28 A C 2.632 180.165 177.584 -0.086 0.000 1.215 28 A CA 3.031 55.019 52.037 -0.081 0.000 0.648 28 A CB -1.162 17.781 19.000 -0.094 0.000 0.832 28 A HN 0.413 nan 8.150 nan 0.000 0.455 29 A N -0.523 122.195 122.820 -0.170 0.000 1.865 29 A HA -0.149 4.171 4.320 0.000 0.000 0.217 29 A C 2.179 179.816 177.584 0.089 0.000 1.191 29 A CA 1.761 53.689 52.037 -0.181 0.000 0.623 29 A CB -0.735 17.903 19.000 -0.604 0.000 0.826 29 A HN 0.532 nan 8.150 nan 0.000 0.444 30 I N -0.721 119.868 120.570 0.032 0.000 2.118 30 I HA -0.322 3.848 4.170 0.000 0.000 0.241 30 I C 2.615 178.771 176.117 0.066 0.000 1.070 30 I CA 2.064 63.416 61.300 0.087 0.000 1.327 30 I CB -0.296 37.718 38.000 0.024 0.000 1.034 30 I HN 0.504 nan 8.210 nan 0.000 0.405 31 E N 0.441 120.656 120.200 0.025 0.000 2.085 31 E HA -0.249 4.101 4.350 0.000 0.000 0.194 31 E C 2.249 178.860 176.600 0.018 0.000 0.994 31 E CA 1.234 57.641 56.400 0.012 0.000 0.801 31 E CB -0.006 29.692 29.700 -0.005 0.000 0.743 31 E HN 0.364 nan 8.360 nan 0.000 0.453 32 L N -0.090 121.155 121.223 0.036 0.000 2.109 32 L HA -0.072 4.268 4.340 0.000 0.000 0.207 32 L C 2.238 179.124 176.870 0.027 0.000 1.086 32 L CA 1.180 56.040 54.840 0.033 0.000 0.760 32 L CB -0.170 41.915 42.059 0.042 0.000 0.910 32 L HN 0.117 nan 8.230 nan 0.000 0.437 33 A N -1.477 121.373 122.820 0.051 0.000 2.168 33 A HA -0.100 4.220 4.320 0.000 0.000 0.215 33 A C 2.188 179.733 177.584 -0.065 0.000 1.152 33 A CA 1.795 53.787 52.037 -0.075 0.000 0.716 33 A CB -0.628 18.262 19.000 -0.184 0.000 0.794 33 A HN 0.412 nan 8.150 nan 0.000 0.465 34 T N -0.429 114.112 114.554 -0.022 0.000 2.901 34 T HA -0.030 4.320 4.350 0.000 0.000 0.252 34 T C 1.681 176.368 174.700 -0.023 0.000 1.035 34 T CA 1.212 63.299 62.100 -0.022 0.000 1.142 34 T CB -0.159 68.705 68.868 -0.007 0.000 0.869 34 T HN 0.617 nan 8.240 nan 0.000 0.442 35 E N 0.714 120.904 120.200 -0.016 0.000 2.153 35 E HA 0.013 4.363 4.350 0.000 0.000 0.194 35 E C 0.807 177.393 176.600 -0.023 0.000 0.988 35 E CA 0.839 57.229 56.400 -0.016 0.000 0.811 35 E CB 0.188 29.881 29.700 -0.012 0.000 0.746 35 E HN 0.237 nan 8.360 nan 0.000 0.466 36 K N 0.148 120.529 120.400 -0.032 0.000 2.502 36 K HA 0.115 4.435 4.320 0.000 0.000 0.257 36 K C -1.155 175.407 176.600 -0.063 0.000 0.938 36 K CA -0.629 55.635 56.287 -0.039 0.000 0.819 36 K CB 1.886 34.368 32.500 -0.031 0.000 1.333 36 K HN -0.170 nan 8.250 nan 0.000 0.434 37 E N 3.025 123.188 120.200 -0.062 0.000 2.392 37 E HA -0.011 4.339 4.350 0.000 0.000 0.259 37 E C 0.547 177.085 176.600 -0.104 0.000 1.108 37 E CA -0.021 56.330 56.400 -0.083 0.000 0.916 37 E CB 0.986 30.651 29.700 -0.059 0.000 0.989 37 E HN 0.640 nan 8.360 nan 0.000 0.432 38 L N 4.439 125.573 121.223 -0.148 0.000 2.046 38 L HA -0.129 4.211 4.340 0.000 0.000 0.208 38 L C 2.189 179.007 176.870 -0.087 0.000 1.077 38 L CA 2.626 57.351 54.840 -0.191 0.000 0.747 38 L CB -0.605 41.301 42.059 -0.254 0.000 0.896 38 L HN 0.703 nan 8.230 nan 0.000 0.432 39 A N -0.693 122.092 122.820 -0.058 0.000 2.024 39 A HA -0.168 4.152 4.320 0.000 0.000 0.220 39 A C 2.109 179.689 177.584 -0.005 0.000 1.164 39 A CA 1.576 53.600 52.037 -0.022 0.000 0.643 39 A CB -0.457 18.532 19.000 -0.018 0.000 0.806 39 A HN 0.471 nan 8.150 nan 0.000 0.451 40 R N -1.053 119.437 120.500 -0.016 0.000 2.334 40 R HA 0.226 4.566 4.340 0.000 0.000 0.212 40 R C 0.050 176.343 176.300 -0.011 0.000 0.897 40 R CA -0.120 55.977 56.100 -0.006 0.000 1.056 40 R CB -0.757 29.537 30.300 -0.010 0.000 1.046 40 R HN 0.299 nan 8.270 nan 0.000 0.513 41 V N 2.891 122.798 119.914 -0.012 0.000 2.540 41 V HA -0.050 4.070 4.120 0.000 0.000 0.297 41 V C 0.645 176.740 176.094 0.001 0.000 1.024 41 V CA 0.622 62.925 62.300 0.004 0.000 1.105 41 V CB 0.688 32.552 31.823 0.067 0.000 0.938 41 V HN 0.212 nan 8.190 nan 0.000 0.482 45 E N 1.621 121.593 120.200 -0.379 0.000 2.150 45 E HA -0.045 4.305 4.350 0.000 0.000 0.193 45 E C 1.658 178.199 176.600 -0.097 0.000 0.985 45 E CA 1.427 57.702 56.400 -0.209 0.000 0.814 45 E CB 0.358 29.913 29.700 -0.242 0.000 0.752 45 E HN 0.337 nan 8.360 nan 0.000 0.466 46 V N 1.164 121.015 119.914 -0.105 0.000 2.358 46 V HA -0.243 3.877 4.120 0.000 0.000 0.246 46 V C 2.263 178.319 176.094 -0.063 0.000 1.047 46 V CA 1.801 64.040 62.300 -0.101 0.000 1.035 46 V CB -0.657 31.066 31.823 -0.168 0.000 0.658 46 V HN 0.325 nan 8.190 nan 0.000 0.452 47 A N 0.021 122.826 122.820 -0.025 0.000 1.855 47 A HA -0.237 4.083 4.320 0.000 0.000 0.215 47 A C 2.347 179.946 177.584 0.026 0.000 1.191 47 A CA 2.129 54.176 52.037 0.018 0.000 0.613 47 A CB -0.518 18.519 19.000 0.062 0.000 0.829 47 A HN 0.491 nan 8.150 nan 0.000 0.442 48 K N -0.552 119.869 120.400 0.036 0.000 1.991 48 K HA -0.257 4.063 4.320 0.000 0.000 0.212 48 K C 2.233 178.844 176.600 0.017 0.000 1.049 48 K CA 1.983 58.292 56.287 0.037 0.000 0.932 48 K CB -0.268 32.265 32.500 0.055 0.000 0.717 48 K HN 0.230 nan 8.250 nan 0.000 0.441 49 R N 0.290 120.791 120.500 0.001 0.000 2.211 49 R HA -0.098 4.242 4.340 0.000 0.000 0.240 49 R C 1.587 177.881 176.300 -0.011 0.000 1.144 49 R CA 1.647 57.742 56.100 -0.009 0.000 0.992 49 R CB -0.362 29.924 30.300 -0.023 0.000 0.869 49 R HN 0.383 nan 8.270 nan 0.000 0.462 50 A N -1.487 121.327 122.820 -0.010 0.000 2.267 50 A HA 0.361 4.681 4.320 0.000 0.000 0.213 50 A C 1.342 178.934 177.584 0.014 0.000 1.192 50 A CA 0.408 52.441 52.037 -0.006 0.000 0.851 50 A CB -0.146 18.844 19.000 -0.017 0.000 0.881 50 A HN 0.439 nan 8.150 nan 0.000 0.494 51 G N -0.435 108.376 108.800 0.019 0.000 2.160 51 G HA2 -0.110 3.850 3.960 0.000 0.000 0.251 51 G HA3 -0.110 3.850 3.960 0.000 0.000 0.251 51 G C 0.324 175.245 174.900 0.036 0.000 1.008 51 G CA 0.758 45.873 45.100 0.026 0.000 0.724 51 G HN 1.790 nan 8.290 nan 0.000 0.514 52 V N -3.062 116.877 119.914 0.042 0.000 2.919 52 V HA 0.975 5.095 4.120 0.000 0.000 0.316 52 V C 0.652 176.778 176.094 0.053 0.000 1.077 52 V CA -0.572 61.760 62.300 0.053 0.000 0.977 52 V CB 1.647 33.514 31.823 0.073 0.000 1.039 52 V HN 1.725 nan 8.190 nan 0.000 0.441 53 A N 2.805 125.654 122.820 0.048 0.000 2.406 53 A HA 0.468 4.788 4.320 0.000 0.000 0.243 53 A C 1.010 178.636 177.584 0.070 0.000 1.082 53 A CA -0.265 51.801 52.037 0.048 0.000 0.786 53 A CB 0.187 19.205 19.000 0.030 0.000 1.029 53 A HN 1.099 nan 8.150 nan 0.000 0.495 54 I N 1.359 121.983 120.570 0.089 0.000 2.761 54 I HA -0.069 4.101 4.170 0.000 0.000 0.261 54 I C 1.974 178.207 176.117 0.194 0.000 1.198 54 I CA 1.723 63.117 61.300 0.157 0.000 1.482 54 I CB -0.850 37.249 38.000 0.164 0.000 1.100 54 I HN 0.800 nan 8.210 nan 0.000 0.445 55 G N 0.293 109.148 108.800 0.092 0.000 2.418 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 55 G C 1.503 176.423 174.900 0.034 0.000 1.158 55 G CA 1.299 46.429 45.100 0.050 0.000 0.771 55 G HN 0.359 nan 8.290 nan 0.000 0.545 56 T N 1.307 115.863 114.554 0.003 0.000 2.737 56 T HA -0.121 4.229 4.350 0.000 0.000 0.265 56 T C 2.261 176.949 174.700 -0.019 0.000 1.038 56 T CA 1.129 63.181 62.100 -0.080 0.000 1.144 56 T CB -0.313 68.529 68.868 -0.044 0.000 0.866 56 T HN 0.129 nan 8.240 nan 0.000 0.434 57 L N 0.303 121.583 121.223 0.094 0.000 1.997 57 L HA -0.159 4.181 4.340 0.000 0.000 0.216 57 L C 2.116 179.069 176.870 0.138 0.000 1.074 57 L CA 1.873 56.797 54.840 0.140 0.000 0.763 57 L CB -0.773 41.319 42.059 0.055 0.000 0.890 57 L HN 0.278 nan 8.230 nan 0.000 0.434 58 Y N -0.864 119.463 120.300 0.046 0.000 2.395 58 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 58 Y C 2.734 178.598 175.900 -0.060 0.000 1.123 58 Y CA 1.247 59.358 58.100 0.019 0.000 1.227 58 Y CB -0.240 38.218 38.460 -0.004 0.000 1.012 58 Y HN 0.201 nan 8.280 nan 0.000 0.552 59 R N -0.365 120.154 120.500 0.032 0.000 2.096 59 R HA -0.228 4.112 4.340 0.000 0.000 0.240 59 R C 1.400 177.590 176.300 -0.182 0.000 1.139 59 R CA 2.084 58.093 56.100 -0.152 0.000 0.952 59 R CB -0.516 29.581 30.300 -0.339 0.000 0.854 59 R HN 0.438 nan 8.270 nan 0.000 0.436 60 Y N -1.961 118.243 120.300 -0.160 0.000 2.510 60 Y HA 0.095 4.645 4.550 0.000 0.000 0.273 60 Y C -0.104 175.289 175.900 -0.846 0.000 1.119 60 Y CA -0.485 57.325 58.100 -0.484 0.000 1.286 60 Y CB 0.657 38.789 38.460 -0.547 0.000 1.061 60 Y HN -0.067 nan 8.280 nan 0.000 0.542 61 F N -0.786 119.208 119.950 0.072 0.000 2.959 61 F HA 0.342 4.869 4.527 0.000 0.000 0.379 61 F C -2.292 173.423 175.800 -0.141 0.000 1.215 61 F CA -2.560 55.423 58.000 -0.028 0.000 1.190 61 F CB 0.963 39.925 39.000 -0.063 0.000 1.574 61 F HN -0.222 nan 8.300 nan 0.000 0.575 62 P HA -0.134 nan 4.420 nan 0.000 0.221 62 P C 0.208 177.540 177.300 0.053 0.000 1.141 62 P CA 1.404 64.424 63.100 -0.133 0.000 0.794 62 P CB 0.214 31.613 31.700 -0.501 0.000 0.764 63 S N -4.140 111.592 115.700 0.053 0.000 2.661 63 S HA 0.365 4.835 4.470 0.000 0.000 0.268 63 S C 0.592 175.280 174.600 0.148 0.000 1.162 63 S CA -0.874 57.439 58.200 0.187 0.000 0.817 63 S CB 1.245 64.628 63.200 0.305 0.000 1.141 63 S HN -0.225 nan 8.310 nan 0.000 0.477 64 K N 0.173 120.653 120.400 0.133 0.000 2.062 64 K HA 0.011 4.331 4.320 0.000 0.000 0.205 64 K C 1.853 178.568 176.600 0.192 0.000 1.051 64 K CA 1.951 58.308 56.287 0.117 0.000 0.941 64 K CB -0.810 31.789 32.500 0.164 0.000 0.719 64 K HN 0.680 nan 8.250 nan 0.000 0.440 65 T N 0.046 114.722 114.554 0.204 0.000 2.699 65 T HA -0.166 4.184 4.350 0.000 0.000 0.268 65 T C 1.317 176.098 174.700 0.135 0.000 1.036 65 T CA 1.829 64.023 62.100 0.157 0.000 1.147 65 T CB -0.448 68.471 68.868 0.084 0.000 0.862 65 T HN 0.378 nan 8.240 nan 0.000 0.446 66 H N 0.021 119.156 119.070 0.108 0.000 2.489 66 H HA 0.098 4.654 4.556 0.000 0.000 0.293 66 H C 1.889 177.312 175.328 0.160 0.000 1.066 66 H CA 0.855 56.994 56.048 0.153 0.000 1.305 66 H CB -0.156 29.730 29.762 0.206 0.000 1.386 66 H HN 0.209 nan 8.280 nan 0.000 0.551 67 L N -1.499 119.771 121.223 0.079 0.000 2.286 67 L HA 0.110 4.450 4.340 0.000 0.000 0.203 67 L C 1.116 177.692 176.870 -0.489 0.000 1.068 67 L CA 1.131 55.731 54.840 -0.399 0.000 0.811 67 L CB -0.214 41.405 42.059 -0.732 0.000 0.989 67 L HN 0.001 nan 8.230 nan 0.000 0.467 68 F N -1.054 118.848 119.950 -0.080 0.000 2.661 68 F HA 0.055 4.582 4.527 0.000 0.000 0.298 68 F C 2.153 177.945 175.800 -0.014 0.000 1.137 68 F CA 0.725 58.688 58.000 -0.061 0.000 1.454 68 F CB -0.581 38.389 39.000 -0.051 0.000 1.103 68 F HN -0.119 nan 8.300 nan 0.000 0.577 69 V N -0.236 119.757 119.914 0.131 0.000 2.379 69 V HA -0.224 3.896 4.120 0.000 0.000 0.245 69 V C 2.571 178.721 176.094 0.093 0.000 1.044 69 V CA 1.635 63.993 62.300 0.097 0.000 1.036 69 V CB -1.147 30.710 31.823 0.057 0.000 0.664 69 V HN 0.325 nan 8.190 nan 0.000 0.453 70 A N -0.236 122.646 122.820 0.103 0.000 1.933 70 A HA -0.055 4.265 4.320 0.000 0.000 0.218 70 A C 1.529 179.139 177.584 0.043 0.000 1.175 70 A CA 1.148 53.263 52.037 0.131 0.000 0.628 70 A CB -0.496 18.696 19.000 0.320 0.000 0.814 70 A HN 0.320 nan 8.150 nan 0.000 0.444 74 D N 0.189 120.593 120.400 0.006 0.000 2.149 74 D HA -0.182 4.458 4.640 0.000 0.000 0.201 74 D C 1.701 177.987 176.300 -0.024 0.000 0.972 74 D CA 1.310 55.310 54.000 -0.000 0.000 0.835 74 D CB 0.302 41.111 40.800 0.015 0.000 0.966 74 D HN 0.400 nan 8.370 nan 0.000 0.476 75 Q N 0.330 120.118 119.800 -0.020 0.000 2.172 75 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 75 Q C 2.545 178.496 176.000 -0.081 0.000 0.964 75 Q CA 0.445 56.233 55.803 -0.025 0.000 0.855 75 Q CB 0.032 28.781 28.738 0.018 0.000 0.918 75 Q HN 0.526 nan 8.270 nan 0.000 0.444 76 I N 1.078 121.552 120.570 -0.161 0.000 2.133 76 I HA -0.247 3.923 4.170 0.000 0.000 0.238 76 I C 1.515 177.504 176.117 -0.214 0.000 1.074 76 I CA 1.053 62.163 61.300 -0.318 0.000 1.342 76 I CB -0.473 37.171 38.000 -0.593 0.000 1.053 76 I HN 0.016 nan 8.210 nan 0.000 0.404 77 D N 1.195 121.506 120.400 -0.149 0.000 2.347 77 D HA -0.159 4.481 4.640 0.000 0.000 0.208 77 D C 1.068 177.323 176.300 -0.074 0.000 0.994 77 D CA 1.211 55.154 54.000 -0.094 0.000 0.924 77 D CB -0.189 40.578 40.800 -0.056 0.000 0.892 77 D HN 0.378 nan 8.370 nan 0.000 0.471 91 E N 0.611 120.823 120.200 0.020 0.000 1.999 91 E HA 0.104 4.454 4.350 0.000 0.000 0.194 91 E C 1.526 178.135 176.600 0.016 0.000 0.995 91 E CA 1.013 57.422 56.400 0.015 0.000 0.825 91 E CB -0.638 29.069 29.700 0.011 0.000 0.777 91 E HN 0.784 nan 8.360 nan 0.000 0.459 92 S N 2.856 118.564 115.700 0.014 0.000 3.799 92 S HA -0.083 4.387 4.470 0.000 0.000 0.454 92 S C -1.322 173.289 174.600 0.017 0.000 1.130 92 S CA -0.372 57.835 58.200 0.012 0.000 0.966 92 S CB 0.348 63.552 63.200 0.007 0.000 0.680 92 S HN 0.177 nan 8.310 nan 0.000 0.496 93 P HA -0.216 nan 4.420 nan 0.000 0.217 93 P C 1.405 178.719 177.300 0.024 0.000 1.162 93 P CA 1.696 64.806 63.100 0.017 0.000 0.901 93 P CB -0.057 31.650 31.700 0.012 0.000 0.793 94 Q N -0.060 119.752 119.800 0.020 0.000 2.029 94 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 94 Q C 2.034 178.075 176.000 0.070 0.000 0.999 94 Q CA 2.431 58.252 55.803 0.029 0.000 0.857 94 Q CB -1.008 27.731 28.738 0.003 0.000 0.926 94 Q HN 0.311 nan 8.270 nan 0.000 0.415 95 D N -0.211 120.223 120.400 0.057 0.000 2.149 95 D HA -0.174 4.466 4.640 0.000 0.000 0.198 95 D C 1.664 178.053 176.300 0.148 0.000 0.990 95 D CA 1.502 55.566 54.000 0.107 0.000 0.839 95 D CB -0.400 40.435 40.800 0.058 0.000 0.948 95 D HN 0.357 nan 8.370 nan 0.000 0.460 96 A N 0.344 123.212 122.820 0.079 0.000 1.897 96 A HA -0.088 4.232 4.320 0.000 0.000 0.215 96 A C 2.471 180.076 177.584 0.035 0.000 1.181 96 A CA 1.043 53.109 52.037 0.049 0.000 0.620 96 A CB -0.712 18.303 19.000 0.026 0.000 0.821 96 A HN 0.137 nan 8.150 nan 0.000 0.443 97 V N -1.105 118.833 119.914 0.041 0.000 2.261 97 V HA -0.291 3.829 4.120 0.000 0.000 0.246 97 V C 2.362 178.466 176.094 0.016 0.000 1.047 97 V CA 2.190 64.495 62.300 0.009 0.000 1.015 97 V CB -1.126 30.705 31.823 0.013 0.000 0.642 97 V HN 0.712 nan 8.190 nan 0.000 0.446 98 Y N 1.776 122.055 120.300 -0.035 0.000 2.069 98 Y HA -0.344 4.206 4.550 0.000 0.000 0.278 98 Y C 2.302 178.191 175.900 -0.017 0.000 1.175 98 Y CA 2.394 60.481 58.100 -0.022 0.000 1.134 98 Y CB -0.778 37.678 38.460 -0.007 0.000 0.965 98 Y HN 0.360 nan 8.280 nan 0.000 0.498 99 N N -0.907 117.742 118.700 -0.084 0.000 2.309 99 N HA -0.149 4.591 4.740 0.000 0.000 0.182 99 N C 1.692 177.091 175.510 -0.184 0.000 1.018 99 N CA 0.996 53.941 53.050 -0.176 0.000 0.876 99 N CB -0.066 38.432 38.487 0.018 0.000 0.972 99 N HN 0.225 nan 8.380 nan 0.000 0.434 100 V N 0.999 120.829 119.914 -0.140 0.000 2.548 100 V HA -0.117 4.003 4.120 0.000 0.000 0.249 100 V C 1.954 177.935 176.094 -0.187 0.000 1.055 100 V CA 1.005 63.226 62.300 -0.133 0.000 1.065 100 V CB -0.211 31.550 31.823 -0.103 0.000 0.681 100 V HN 0.330 nan 8.190 nan 0.000 0.462 101 L N -0.565 120.508 121.223 -0.250 0.000 2.109 101 L HA -0.048 4.293 4.340 0.000 0.000 0.207 101 L C 2.442 179.233 176.870 -0.132 0.000 1.086 101 L CA 1.637 56.318 54.840 -0.266 0.000 0.760 101 L CB -1.145 40.757 42.059 -0.261 0.000 0.910 101 L HN 0.188 nan 8.230 nan 0.000 0.437 102 V N -0.446 119.281 119.914 -0.311 0.000 2.358 102 V HA -0.241 3.880 4.120 0.000 0.000 0.246 102 V C 2.766 178.799 176.094 -0.102 0.000 1.047 102 V CA 1.477 63.627 62.300 -0.250 0.000 1.035 102 V CB -0.468 31.069 31.823 -0.476 0.000 0.658 102 V HN 0.384 nan 8.190 nan 0.000 0.452 103 R N 0.156 120.591 120.500 -0.109 0.000 2.081 103 R HA -0.129 4.211 4.340 0.000 0.000 0.235 103 R C 2.194 178.493 176.300 -0.003 0.000 1.131 103 R CA 1.676 57.747 56.100 -0.048 0.000 0.960 103 R CB -0.430 29.838 30.300 -0.053 0.000 0.856 103 R HN 0.498 nan 8.270 nan 0.000 0.436 104 A N -0.823 122.002 122.820 0.007 0.000 2.016 104 A HA -0.047 4.273 4.320 0.000 0.000 0.217 104 A C 2.032 179.757 177.584 0.235 0.000 1.162 104 A CA 1.552 53.642 52.037 0.087 0.000 0.662 104 A CB -0.458 18.550 19.000 0.015 0.000 0.812 104 A HN 0.383 nan 8.150 nan 0.000 0.450 105 T N -0.136 114.572 114.554 0.257 0.000 2.708 105 T HA -0.127 4.223 4.350 0.000 0.000 0.266 105 T C 2.074 176.837 174.700 0.104 0.000 1.037 105 T CA 1.524 63.766 62.100 0.237 0.000 1.146 105 T CB -0.217 68.763 68.868 0.186 0.000 0.865 105 T HN 0.509 nan 8.240 nan 0.000 0.435 106 R N 0.411 120.950 120.500 0.065 0.000 2.096 106 R HA -0.014 4.326 4.340 0.000 0.000 0.235 106 R C 2.822 179.145 176.300 0.038 0.000 1.127 106 R CA 1.181 57.302 56.100 0.035 0.000 0.968 106 R CB -0.679 29.632 30.300 0.019 0.000 0.861 106 R HN 0.427 nan 8.270 nan 0.000 0.440 107 G N 1.456 110.287 108.800 0.052 0.000 2.433 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 107 G C 1.264 176.198 174.900 0.057 0.000 1.186 107 G CA 0.351 45.481 45.100 0.049 0.000 0.779 107 G HN 0.041 nan 8.290 nan 0.000 0.543 108 L N 0.298 121.574 121.223 0.089 0.000 2.131 108 L HA 0.142 4.482 4.340 0.000 0.000 0.210 108 L C 2.748 179.637 176.870 0.031 0.000 1.092 108 L CA 0.966 55.853 54.840 0.078 0.000 0.759 108 L CB -0.958 41.176 42.059 0.125 0.000 0.903 108 L HN 0.216 nan 8.230 nan 0.000 0.435 109 L N -1.437 119.799 121.223 0.021 0.000 2.446 109 L HA 0.002 4.342 4.340 0.000 0.000 0.219 109 L C 1.575 178.445 176.870 -0.001 0.000 1.116 109 L CA 0.217 55.055 54.840 -0.003 0.000 0.844 109 L CB -0.045 42.007 42.059 -0.012 0.000 0.970 109 L HN 0.104 nan 8.230 nan 0.000 0.457 110 R N 0.887 121.391 120.500 0.007 0.000 2.893 110 R HA 0.204 4.544 4.340 0.000 0.000 0.317 110 R C -0.384 175.918 176.300 0.003 0.000 1.239 110 R CA 0.005 56.106 56.100 0.003 0.000 1.128 110 R CB 0.177 30.480 30.300 0.004 0.000 1.377 110 R HN 0.220 nan 8.270 nan 0.000 0.583 111 R N -0.458 120.044 120.500 0.003 0.000 2.640 111 R HA 0.163 4.503 4.340 0.000 0.000 0.240 111 R C -2.312 173.982 176.300 -0.010 0.000 1.519 111 R CA -1.126 54.973 56.100 -0.001 0.000 1.570 111 R CB 0.919 31.223 30.300 0.007 0.000 1.446 111 R HN 0.029 nan 8.270 nan 0.000 0.738 112 P HA -0.116 nan 4.420 nan 0.000 0.223 112 P C 1.153 178.429 177.300 -0.041 0.000 1.151 112 P CA 1.102 64.186 63.100 -0.027 0.000 0.787 112 P CB 0.444 32.127 31.700 -0.028 0.000 0.788 113 A N 0.307 123.100 122.820 -0.045 0.000 1.873 113 A HA -0.139 4.181 4.320 0.000 0.000 0.215 113 A C 2.178 179.706 177.584 -0.092 0.000 1.186 113 A CA 1.447 53.443 52.037 -0.068 0.000 0.616 113 A CB -1.568 17.395 19.000 -0.061 0.000 0.823 113 A HN 0.192 nan 8.150 nan 0.000 0.442 114 L N -0.044 121.141 121.223 -0.064 0.000 2.056 114 L HA -0.051 4.289 4.340 0.000 0.000 0.207 114 L C 2.445 179.287 176.870 -0.046 0.000 1.078 114 L CA 2.537 57.340 54.840 -0.062 0.000 0.749 114 L CB -0.806 41.248 42.059 -0.007 0.000 0.901 114 L HN 0.279 nan 8.230 nan 0.000 0.433 115 S N -0.686 115.005 115.700 -0.015 0.000 2.365 115 S HA -0.217 4.253 4.470 0.000 0.000 0.225 115 S C 1.790 176.379 174.600 -0.019 0.000 1.039 115 S CA 1.912 60.117 58.200 0.010 0.000 1.033 115 S CB -0.729 62.479 63.200 0.014 0.000 0.887 115 S HN 0.629 nan 8.310 nan 0.000 0.447 116 T N 2.472 116.992 114.554 -0.056 0.000 2.788 116 T HA 0.075 4.425 4.350 0.000 0.000 0.268 116 T C 1.140 175.770 174.700 -0.117 0.000 1.044 116 T CA 0.992 63.046 62.100 -0.075 0.000 1.139 116 T CB -0.438 68.380 68.868 -0.083 0.000 0.867 116 T HN 0.525 nan 8.240 nan 0.000 0.454 120 Q N 0.956 120.731 119.800 -0.043 0.000 2.016 120 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 120 Q C 2.163 178.140 176.000 -0.039 0.000 0.978 120 Q CA 2.575 58.347 55.803 -0.052 0.000 0.833 120 Q CB -0.016 28.685 28.738 -0.062 0.000 0.895 120 Q HN 0.439 nan 8.270 nan 0.000 0.427 121 S N -0.434 115.255 115.700 -0.017 0.000 2.370 121 S HA -0.187 4.283 4.470 0.000 0.000 0.226 121 S C 1.923 176.523 174.600 -0.001 0.000 1.033 121 S CA 1.662 59.873 58.200 0.019 0.000 1.011 121 S CB -0.611 62.647 63.200 0.096 0.000 0.852 121 S HN 0.509 nan 8.310 nan 0.000 0.457 122 T N 2.180 116.727 114.554 -0.012 0.000 2.668 122 T HA -0.108 4.242 4.350 0.000 0.000 0.262 122 T C 2.294 176.927 174.700 -0.112 0.000 1.045 122 T CA 1.638 63.706 62.100 -0.054 0.000 1.152 122 T CB -0.656 68.180 68.868 -0.053 0.000 0.864 122 T HN 0.642 nan 8.240 nan 0.000 0.419 123 S N 0.443 116.055 115.700 -0.147 0.000 2.465 123 S HA -0.097 4.373 4.470 0.000 0.000 0.241 123 S C 1.946 176.491 174.600 -0.091 0.000 1.000 123 S CA 1.527 59.633 58.200 -0.157 0.000 0.964 123 S CB -0.647 62.465 63.200 -0.147 0.000 0.763 123 S HN 0.414 nan 8.310 nan 0.000 0.512 124 T N 0.826 115.341 114.554 -0.064 0.000 3.014 124 T HA 0.524 4.874 4.350 0.000 0.000 0.250 124 T C 0.581 175.261 174.700 -0.034 0.000 1.060 124 T CA 0.343 62.419 62.100 -0.040 0.000 1.040 124 T CB -0.255 68.598 68.868 -0.025 0.000 0.971 124 T HN 0.583 nan 8.240 nan 0.000 0.497 125 A N 2.868 125.662 122.820 -0.042 0.000 2.404 125 A HA 0.407 4.727 4.320 0.000 0.000 0.273 125 A C 0.360 177.920 177.584 -0.041 0.000 1.144 125 A CA -0.509 51.499 52.037 -0.048 0.000 0.806 125 A CB -0.047 18.914 19.000 -0.065 0.000 1.080 125 A HN 0.482 nan 8.150 nan 0.000 0.509 126 N N 2.892 121.572 118.700 -0.033 0.000 2.520 126 N HA 0.047 4.787 4.740 0.000 0.000 0.273 126 N C 0.911 176.407 175.510 -0.022 0.000 1.155 126 N CA -0.229 52.810 53.050 -0.019 0.000 0.967 126 N CB 1.291 39.775 38.487 -0.004 0.000 1.092 126 N HN 0.239 nan 8.380 nan 0.000 0.457 127 V N 3.834 123.742 119.914 -0.010 0.000 2.594 127 V HA -0.194 3.926 4.120 0.000 0.000 0.253 127 V C 2.295 178.393 176.094 0.006 0.000 1.069 127 V CA 2.121 64.419 62.300 -0.004 0.000 1.082 127 V CB -0.942 30.885 31.823 0.007 0.000 0.680 127 V HN 0.840 nan 8.190 nan 0.000 0.469 128 A N -0.667 122.161 122.820 0.013 0.000 1.929 128 A HA -0.149 4.171 4.320 0.000 0.000 0.216 128 A C 2.481 180.090 177.584 0.042 0.000 1.176 128 A CA 2.004 54.057 52.037 0.026 0.000 0.628 128 A CB -0.475 18.540 19.000 0.026 0.000 0.816 128 A HN 0.500 nan 8.150 nan 0.000 0.444 129 S N -1.347 114.373 115.700 0.033 0.000 2.371 129 S HA 0.022 4.492 4.470 0.000 0.000 0.224 129 S C 0.942 175.561 174.600 0.032 0.000 1.029 129 S CA 1.159 59.398 58.200 0.064 0.000 0.978 129 S CB -0.121 63.104 63.200 0.042 0.000 0.833 129 S HN 0.846 nan 8.310 nan 0.000 0.466 130 V N 2.038 121.883 119.914 -0.115 0.000 2.327 130 V HA 0.430 4.550 4.120 0.000 0.000 0.272 130 V C -2.595 173.455 176.094 -0.073 0.000 1.019 130 V CA -2.102 60.030 62.300 -0.280 0.000 0.814 130 V CB 1.501 32.933 31.823 -0.652 0.000 1.040 130 V HN 0.001 nan 8.190 nan 0.000 0.440 131 P HA -0.101 nan 4.420 nan 0.000 0.216 131 P C 0.961 178.280 177.300 0.033 0.000 1.150 131 P CA 1.471 64.593 63.100 0.036 0.000 0.843 131 P CB 0.255 31.991 31.700 0.061 0.000 0.787 132 D N -1.066 119.360 120.400 0.044 0.000 2.309 132 D HA -0.089 4.551 4.640 0.000 0.000 0.212 132 D C 1.867 178.193 176.300 0.042 0.000 0.968 132 D CA 1.090 55.123 54.000 0.055 0.000 0.882 132 D CB -0.528 40.326 40.800 0.090 0.000 0.918 132 D HN 0.114 nan 8.370 nan 0.000 0.503 133 A N 0.338 123.169 122.820 0.017 0.000 1.968 133 A HA 0.061 4.381 4.320 0.000 0.000 0.217 133 A C 2.206 179.811 177.584 0.034 0.000 1.169 133 A CA 1.406 53.454 52.037 0.017 0.000 0.638 133 A CB -0.574 18.416 19.000 -0.017 0.000 0.812 133 A HN 0.266 nan 8.150 nan 0.000 0.446 134 G N -1.068 107.750 108.800 0.031 0.000 3.061 134 G HA2 0.083 4.043 3.960 0.000 0.000 0.208 134 G HA3 0.083 4.043 3.960 0.000 0.000 0.208 134 G C 1.130 176.060 174.900 0.049 0.000 1.175 134 G CA 0.337 45.460 45.100 0.038 0.000 0.812 134 G HN 0.510 nan 8.290 nan 0.000 0.523 135 K N -0.194 120.239 120.400 0.056 0.000 2.402 135 K HA 0.128 4.448 4.320 0.000 0.000 0.203 135 K C 2.288 178.932 176.600 0.073 0.000 1.077 135 K CA 0.349 56.668 56.287 0.054 0.000 1.051 135 K CB 0.904 33.430 32.500 0.043 0.000 0.907 135 K HN 0.251 nan 8.250 nan 0.000 0.554 136 V N -0.658 119.320 119.914 0.106 0.000 2.488 136 V HA -0.116 4.004 4.120 0.000 0.000 0.246 136 V C 1.323 177.580 176.094 0.272 0.000 1.046 136 V CA 1.577 63.978 62.300 0.168 0.000 1.053 136 V CB -0.156 31.798 31.823 0.219 0.000 0.679 136 V HN 0.012 nan 8.190 nan 0.000 0.458 137 D N 0.592 121.134 120.400 0.236 0.000 2.117 137 D HA -0.126 4.514 4.640 0.000 0.000 0.198 137 D C 2.305 178.714 176.300 0.183 0.000 0.982 137 D CA 1.462 55.607 54.000 0.242 0.000 0.828 137 D CB -0.468 40.426 40.800 0.156 0.000 0.967 137 D HN 0.401 nan 8.370 nan 0.000 0.464 138 R N 0.851 121.423 120.500 0.120 0.000 2.115 138 R HA -0.009 4.331 4.340 0.000 0.000 0.230 138 R C 1.779 178.117 176.300 0.064 0.000 1.111 138 R CA 1.187 57.332 56.100 0.076 0.000 0.976 138 R CB -0.088 30.243 30.300 0.052 0.000 0.870 138 R HN 0.142 nan 8.270 nan 0.000 0.445 139 A N -0.180 122.676 122.820 0.061 0.000 1.903 139 A HA -0.025 4.295 4.320 0.000 0.000 0.213 139 A C 1.904 179.470 177.584 -0.031 0.000 1.185 139 A CA 0.408 52.440 52.037 -0.009 0.000 0.628 139 A CB -0.537 18.428 19.000 -0.059 0.000 0.830 139 A HN 0.252 nan 8.150 nan 0.000 0.446 140 F N 0.422 120.368 119.950 -0.006 0.000 2.095 140 F HA -0.186 4.341 4.527 0.000 0.000 0.298 140 F C 2.386 178.139 175.800 -0.078 0.000 1.104 140 F CA 1.878 59.837 58.000 -0.069 0.000 1.232 140 F CB -0.475 38.484 39.000 -0.069 0.000 0.987 140 F HN 0.235 nan 8.300 nan 0.000 0.475 141 R N 0.728 121.335 120.500 0.177 0.000 2.143 141 R HA -0.305 4.035 4.340 0.000 0.000 0.239 141 R C 2.470 178.789 176.300 0.030 0.000 1.126 141 R CA 2.522 58.666 56.100 0.073 0.000 0.927 141 R CB -0.846 29.489 30.300 0.058 0.000 0.860 141 R HN 0.499 nan 8.270 nan 0.000 0.433 142 Q N 1.014 120.826 119.800 0.020 0.000 2.173 142 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 142 Q C 1.167 177.162 176.000 -0.008 0.000 0.989 142 Q CA 1.758 57.561 55.803 -0.000 0.000 0.872 142 Q CB -0.802 27.934 28.738 -0.004 0.000 0.909 142 Q HN 0.600 nan 8.270 nan 0.000 0.420 146 D N 0.553 120.953 120.400 -0.000 0.000 2.312 146 D HA 0.127 4.767 4.640 0.000 0.000 0.211 146 D C 1.955 178.254 176.300 -0.002 0.000 0.964 146 D CA 1.189 55.191 54.000 0.005 0.000 0.877 146 D CB 0.301 41.099 40.800 -0.003 0.000 0.924 146 D HN 0.382 nan 8.370 nan 0.000 0.515 147 A N 0.441 123.254 122.820 -0.011 0.000 1.984 147 A HA 0.318 4.638 4.320 0.000 0.000 0.214 147 A C 2.052 179.636 177.584 -0.000 0.000 1.173 147 A CA 0.987 53.016 52.037 -0.012 0.000 0.673 147 A CB -0.050 18.933 19.000 -0.028 0.000 0.830 147 A HN 0.173 nan 8.150 nan 0.000 0.453 148 A N -0.895 121.926 122.820 0.001 0.000 2.307 148 A HA 0.494 4.814 4.320 0.000 0.000 0.218 148 A C 1.333 178.928 177.584 0.019 0.000 1.228 148 A CA 0.996 53.038 52.037 0.008 0.000 0.857 148 A CB -1.131 17.869 19.000 0.000 0.000 0.897 148 A HN 1.998 nan 8.150 nan 0.000 0.495 153 P HA 0.561 nan 4.420 nan 0.000 0.331 153 P C -0.377 176.892 177.300 -0.052 0.000 1.205 153 P CA -0.536 62.532 63.100 -0.054 0.000 0.856 153 P CB 1.873 33.547 31.700 -0.043 0.000 1.360 154 T N -1.816 112.724 114.554 -0.025 0.000 2.864 154 T HA 0.217 4.567 4.350 0.000 0.000 0.276 154 T C 1.122 175.811 174.700 -0.018 0.000 1.006 154 T CA -0.132 61.957 62.100 -0.018 0.000 0.970 154 T CB 0.504 69.369 68.868 -0.005 0.000 1.420 154 T HN 0.342 nan 8.240 nan 0.000 0.601 155 E N 1.177 121.370 120.200 -0.011 0.000 2.072 155 E HA -0.228 4.122 4.350 0.000 0.000 0.218 155 E C 2.049 178.644 176.600 -0.008 0.000 1.051 155 E CA 2.544 58.939 56.400 -0.008 0.000 0.880 155 E CB -0.536 29.162 29.700 -0.003 0.000 0.783 155 E HN 0.809 nan 8.360 nan 0.000 0.473 156 E N 0.286 120.482 120.200 -0.006 0.000 2.187 156 E HA -0.242 4.108 4.350 0.000 0.000 0.199 156 E C 1.530 178.126 176.600 -0.007 0.000 1.004 156 E CA 1.555 57.952 56.400 -0.005 0.000 0.813 156 E CB -0.291 29.407 29.700 -0.003 0.000 0.736 156 E HN 0.312 nan 8.360 nan 0.000 0.468 157 D N 1.011 121.404 120.400 -0.012 0.000 2.084 157 D HA -0.114 4.526 4.640 0.000 0.000 0.196 157 D C 2.029 178.318 176.300 -0.019 0.000 0.985 157 D CA 0.830 54.820 54.000 -0.016 0.000 0.826 157 D CB -0.072 40.714 40.800 -0.024 0.000 0.978 157 D HN 0.170 nan 8.370 nan 0.000 0.456 158 L N 1.281 122.492 121.223 -0.020 0.000 2.079 158 L HA -0.120 4.220 4.340 0.000 0.000 0.210 158 L C 2.524 179.389 176.870 -0.008 0.000 1.081 158 L CA 1.475 56.305 54.840 -0.017 0.000 0.752 158 L CB -1.645 40.404 42.059 -0.017 0.000 0.896 158 L HN 0.032 nan 8.230 nan 0.000 0.433 159 T N -0.163 114.388 114.554 -0.005 0.000 2.732 159 T HA -0.081 4.269 4.350 0.000 0.000 0.261 159 T C 2.016 176.715 174.700 -0.002 0.000 1.040 159 T CA 1.254 63.353 62.100 -0.001 0.000 1.145 159 T CB -0.281 68.588 68.868 0.001 0.000 0.866 159 T HN 0.381 nan 8.240 nan 0.000 0.427 160 A N 1.494 124.312 122.820 -0.004 0.000 1.892 160 A HA -0.075 4.245 4.320 0.000 0.000 0.218 160 A C 2.339 179.917 177.584 -0.011 0.000 1.188 160 A CA 1.447 53.481 52.037 -0.005 0.000 0.631 160 A CB -1.065 17.932 19.000 -0.005 0.000 0.822 160 A HN 0.472 nan 8.150 nan 0.000 0.447 161 L N -1.305 119.908 121.223 -0.017 0.000 2.083 161 L HA -0.197 4.143 4.340 0.000 0.000 0.209 161 L C 2.845 179.695 176.870 -0.034 0.000 1.083 161 L CA 1.870 56.692 54.840 -0.029 0.000 0.752 161 L CB -0.436 41.607 42.059 -0.027 0.000 0.899 161 L HN 0.525 nan 8.230 nan 0.000 0.433 162 R N 0.443 120.935 120.500 -0.014 0.000 2.073 162 R HA -0.113 4.227 4.340 0.000 0.000 0.229 162 R C 2.315 178.615 176.300 -0.001 0.000 1.120 162 R CA 1.023 57.121 56.100 -0.003 0.000 0.967 162 R CB -0.100 30.208 30.300 0.014 0.000 0.862 162 R HN 0.292 nan 8.270 nan 0.000 0.436 163 L N 0.827 122.051 121.223 0.001 0.000 2.083 163 L HA -0.177 4.163 4.340 0.000 0.000 0.209 163 L C 2.466 179.340 176.870 0.007 0.000 1.083 163 L CA 0.852 55.698 54.840 0.010 0.000 0.752 163 L CB -0.369 41.696 42.059 0.010 0.000 0.899 163 L HN 0.317 nan 8.230 nan 0.000 0.433 164 L N -0.739 120.476 121.223 -0.013 0.000 2.141 164 L HA -0.131 4.209 4.340 0.000 0.000 0.209 164 L C 2.335 179.171 176.870 -0.056 0.000 1.094 164 L CA 1.182 56.010 54.840 -0.020 0.000 0.763 164 L CB -0.093 41.947 42.059 -0.031 0.000 0.908 164 L HN 0.059 nan 8.230 nan 0.000 0.437 165 V N -0.975 118.853 119.914 -0.144 0.000 2.407 165 V HA -0.222 3.898 4.120 0.000 0.000 0.245 165 V C 2.263 178.268 176.094 -0.148 0.000 1.041 165 V CA 1.692 63.780 62.300 -0.354 0.000 1.040 165 V CB -0.235 31.183 31.823 -0.675 0.000 0.671 165 V HN 0.644 nan 8.190 nan 0.000 0.455 166 Q N -0.411 119.411 119.800 0.036 0.000 2.077 166 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 166 Q C 2.252 178.351 176.000 0.166 0.000 0.989 166 Q CA 2.219 58.140 55.803 0.195 0.000 0.853 166 Q CB -0.424 28.389 28.738 0.125 0.000 0.907 166 Q HN 0.629 nan 8.270 nan 0.000 0.418 167 L N -0.083 121.196 121.223 0.093 0.000 2.017 167 L HA -0.164 4.176 4.340 0.000 0.000 0.208 167 L C 1.968 178.890 176.870 0.086 0.000 1.073 167 L CA 1.918 56.805 54.840 0.078 0.000 0.745 167 L CB -0.934 41.161 42.059 0.059 0.000 0.894 167 L HN 0.366 nan 8.230 nan 0.000 0.432 168 W N -0.535 120.683 121.300 -0.135 0.000 2.342 168 W HA -0.289 4.371 4.660 0.000 0.000 0.297 168 W C 2.128 178.541 176.519 -0.177 0.000 1.213 168 W CA 1.778 59.006 57.345 -0.195 0.000 1.251 168 W CB -0.398 28.864 29.460 -0.330 0.000 1.136 168 W HN 0.192 nan 8.180 nan 0.000 0.526 169 F N 0.945 120.893 119.950 -0.003 0.000 2.043 169 F HA -0.123 4.404 4.527 0.000 0.000 0.297 169 F C 2.749 178.417 175.800 -0.220 0.000 1.121 169 F CA 2.062 59.957 58.000 -0.175 0.000 1.199 169 F CB -1.452 37.547 39.000 -0.002 0.000 0.968 169 F HN -0.000 nan 8.300 nan 0.000 0.478 170 G N 0.129 108.988 108.800 0.098 0.000 2.631 170 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 170 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 170 G C 1.909 176.761 174.900 -0.079 0.000 1.214 170 G CA 1.835 46.940 45.100 0.008 0.000 0.785 170 G HN 0.273 nan 8.290 nan 0.000 0.596 171 V N 0.729 120.568 119.914 -0.125 0.000 2.278 171 V HA -0.231 3.889 4.120 0.000 0.000 0.251 171 V C 2.788 178.725 176.094 -0.261 0.000 1.062 171 V CA 1.929 64.124 62.300 -0.174 0.000 1.038 171 V CB -0.480 31.243 31.823 -0.167 0.000 0.646 171 V HN 0.327 nan 8.190 nan 0.000 0.447 172 I N -0.633 119.664 120.570 -0.455 0.000 2.179 172 I HA -0.274 3.896 4.170 0.000 0.000 0.242 172 I C 2.569 178.555 176.117 -0.219 0.000 1.088 172 I CA 1.725 62.753 61.300 -0.453 0.000 1.357 172 I CB -0.492 37.031 38.000 -0.794 0.000 1.051 172 I HN 0.334 nan 8.210 nan 0.000 0.409 173 Q N -0.182 119.530 119.800 -0.146 0.000 2.002 173 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 173 Q C 2.347 178.302 176.000 -0.076 0.000 0.988 173 Q CA 2.535 58.289 55.803 -0.081 0.000 0.843 173 Q CB -0.132 28.577 28.738 -0.049 0.000 0.908 173 Q HN 0.438 nan 8.270 nan 0.000 0.420 174 S N -0.587 115.068 115.700 -0.075 0.000 2.423 174 S HA -0.226 4.244 4.470 0.000 0.000 0.238 174 S C 1.921 176.483 174.600 -0.064 0.000 1.028 174 S CA 1.071 59.234 58.200 -0.061 0.000 1.000 174 S CB -0.491 62.675 63.200 -0.056 0.000 0.797 174 S HN 0.522 nan 8.310 nan 0.000 0.487 175 C N 0.926 120.174 119.300 -0.087 0.000 2.500 175 C HA 0.140 4.600 4.460 0.000 0.000 0.279 175 C C 2.173 177.125 174.990 -0.064 0.000 1.288 175 C CA 0.241 59.212 59.018 -0.078 0.000 1.710 175 C CB -1.244 26.435 27.740 -0.101 0.000 2.052 175 C HN 0.406 nan 8.230 nan 0.000 0.488 176 L N 1.562 122.743 121.223 -0.071 0.000 2.551 176 L HA -0.044 4.296 4.340 0.000 0.000 0.230 176 L C 0.166 177.009 176.870 -0.046 0.000 1.163 176 L CA 1.683 56.489 54.840 -0.057 0.000 0.826 176 L CB -1.645 40.379 42.059 -0.060 0.000 0.943 176 L HN 0.522 nan 8.230 nan 0.000 0.452 177 N N -1.758 116.916 118.700 -0.043 0.000 2.664 177 N HA 0.351 5.091 4.740 0.000 0.000 0.287 177 N C 1.019 176.511 175.510 -0.031 0.000 1.869 177 N CA 0.349 53.378 53.050 -0.035 0.000 0.832 177 N CB 0.801 39.267 38.487 -0.035 0.000 1.293 177 N HN 0.059 nan 8.380 nan 0.000 0.498 178 G N 0.647 109.430 108.800 -0.029 0.000 2.230 178 G HA2 -0.452 3.508 3.960 0.000 0.000 0.270 178 G HA3 -0.452 3.508 3.960 0.000 0.000 0.270 178 G C 1.270 176.157 174.900 -0.023 0.000 0.987 178 G CA 1.422 46.508 45.100 -0.024 0.000 0.664 178 G HN 0.484 nan 8.290 nan 0.000 0.539 179 R N 0.120 120.604 120.500 -0.026 0.000 2.092 179 R HA 0.199 4.539 4.340 0.000 0.000 0.226 179 R C 1.743 178.030 176.300 -0.022 0.000 1.140 179 R CA 1.900 57.986 56.100 -0.023 0.000 0.910 179 R CB -0.316 29.968 30.300 -0.027 0.000 0.822 179 R HN 0.727 nan 8.270 nan 0.000 0.433 180 V N 0.102 120.000 119.914 -0.028 0.000 2.617 180 V HA 0.406 4.526 4.120 0.000 0.000 0.298 180 V C 0.247 176.325 176.094 -0.026 0.000 1.048 180 V CA -0.810 61.475 62.300 -0.025 0.000 0.964 180 V CB 1.627 33.432 31.823 -0.029 0.000 1.004 180 V HN 0.481 nan 8.190 nan 0.000 0.466 181 S N 3.120 118.808 115.700 -0.019 0.000 2.646 181 S HA 0.472 4.942 4.470 0.000 0.000 0.273 181 S C 0.854 175.444 174.600 -0.017 0.000 1.168 181 S CA -0.363 57.827 58.200 -0.017 0.000 1.013 181 S CB 0.615 63.809 63.200 -0.010 0.000 1.098 181 S HN 0.569 nan 8.310 nan 0.000 0.544 182 I N 1.449 122.012 120.570 -0.012 0.000 2.233 182 I HA 0.077 4.247 4.170 0.000 0.000 0.243 182 I C -1.068 175.051 176.117 0.004 0.000 1.093 182 I CA 0.608 61.903 61.300 -0.008 0.000 1.380 182 I CB -1.516 36.482 38.000 -0.004 0.000 1.067 182 I HN 0.510 nan 8.210 nan 0.000 0.413 183 P HA -0.070 nan 4.420 nan 0.000 0.221 183 P C 0.896 178.207 177.300 0.018 0.000 1.150 183 P CA 1.179 64.290 63.100 0.018 0.000 0.800 183 P CB 0.040 31.749 31.700 0.015 0.000 0.787 184 D N -0.347 120.058 120.400 0.008 0.000 2.084 184 D HA -0.098 4.542 4.640 0.000 0.000 0.196 184 D C 2.094 178.399 176.300 0.007 0.000 0.985 184 D CA 1.577 55.581 54.000 0.006 0.000 0.826 184 D CB -0.878 39.920 40.800 -0.003 0.000 0.978 184 D HN -0.010 nan 8.370 nan 0.000 0.456 185 A N 1.243 124.061 122.820 -0.003 0.000 1.865 185 A HA -0.246 4.074 4.320 0.000 0.000 0.217 185 A C 2.067 179.664 177.584 0.022 0.000 1.191 185 A CA 1.798 53.828 52.037 -0.012 0.000 0.623 185 A CB -0.748 18.226 19.000 -0.043 0.000 0.826 185 A HN 0.217 nan 8.150 nan 0.000 0.444 186 E N -0.207 120.016 120.200 0.039 0.000 2.097 186 E HA -0.174 4.176 4.350 0.000 0.000 0.196 186 E C 2.336 179.004 176.600 0.114 0.000 1.000 186 E CA 1.335 57.786 56.400 0.085 0.000 0.804 186 E CB -0.229 29.518 29.700 0.077 0.000 0.740 186 E HN 0.588 nan 8.360 nan 0.000 0.454 187 S N 0.980 116.723 115.700 0.071 0.000 2.374 187 S HA -0.188 4.282 4.470 0.000 0.000 0.227 187 S C 1.424 176.059 174.600 0.059 0.000 1.037 187 S CA 1.603 59.837 58.200 0.057 0.000 1.024 187 S CB -0.223 62.995 63.200 0.031 0.000 0.861 187 S HN 0.272 nan 8.310 nan 0.000 0.456 188 D N 0.825 121.258 120.400 0.054 0.000 2.194 188 D HA 0.017 4.657 4.640 0.000 0.000 0.204 188 D C 1.893 178.239 176.300 0.077 0.000 0.964 188 D CA 0.570 54.598 54.000 0.047 0.000 0.846 188 D CB -0.377 40.438 40.800 0.025 0.000 0.962 188 D HN 0.563 nan 8.370 nan 0.000 0.490 189 I N -0.167 120.475 120.570 0.120 0.000 2.439 189 I HA -0.061 4.109 4.170 0.000 0.000 0.251 189 I C 2.182 178.440 176.117 0.235 0.000 1.139 189 I CA 1.006 62.416 61.300 0.182 0.000 1.438 189 I CB -0.026 38.108 38.000 0.225 0.000 1.085 189 I HN -0.256 nan 8.210 nan 0.000 0.427 190 R N 1.274 121.920 120.500 0.243 0.000 2.082 190 R HA -0.121 4.219 4.340 0.000 0.000 0.234 190 R C 2.416 178.720 176.300 0.006 0.000 1.136 190 R CA 1.768 57.924 56.100 0.092 0.000 0.935 190 R CB -0.432 29.873 30.300 0.007 0.000 0.842 190 R HN 0.278 nan 8.270 nan 0.000 0.430 191 R N 0.365 120.877 120.500 0.021 0.000 2.088 191 R HA -0.108 4.232 4.340 0.000 0.000 0.232 191 R C 2.255 178.565 176.300 0.018 0.000 1.136 191 R CA 1.689 57.793 56.100 0.006 0.000 0.926 191 R CB -1.374 28.932 30.300 0.011 0.000 0.837 191 R HN 0.425 nan 8.270 nan 0.000 0.429 192 A N 1.205 124.050 122.820 0.041 0.000 1.909 192 A HA -0.298 4.022 4.320 0.000 0.000 0.221 192 A C 2.787 180.397 177.584 0.044 0.000 1.223 192 A CA 2.221 54.285 52.037 0.046 0.000 0.658 192 A CB -1.295 17.746 19.000 0.068 0.000 0.831 192 A HN 0.493 nan 8.150 nan 0.000 0.462 193 C N -0.982 118.358 119.300 0.066 0.000 2.418 193 C HA -0.144 4.316 4.460 0.000 0.000 0.280 193 C C 2.445 177.442 174.990 0.012 0.000 1.223 193 C CA 1.395 60.448 59.018 0.059 0.000 1.736 193 C CB -1.651 26.159 27.740 0.117 0.000 2.056 193 C HN 0.744 nan 8.230 nan 0.000 0.459 194 D N 0.391 120.779 120.400 -0.019 0.000 2.133 194 D HA -0.147 4.493 4.640 0.000 0.000 0.195 194 D C 2.023 178.314 176.300 -0.015 0.000 0.997 194 D CA 1.204 55.185 54.000 -0.033 0.000 0.840 194 D CB -0.182 40.584 40.800 -0.056 0.000 0.947 194 D HN 0.441 nan 8.370 nan 0.000 0.452 195 L N -0.070 121.149 121.223 -0.006 0.000 2.068 195 L HA -0.044 4.296 4.340 0.000 0.000 0.204 195 L C 2.231 179.102 176.870 0.001 0.000 1.076 195 L CA 0.591 55.430 54.840 -0.003 0.000 0.753 195 L CB -0.212 41.848 42.059 0.001 0.000 0.910 195 L HN 0.130 nan 8.230 nan 0.000 0.439 196 L N -0.446 120.780 121.223 0.006 0.000 2.217 196 L HA -0.135 4.205 4.340 0.000 0.000 0.211 196 L C 1.496 178.368 176.870 0.003 0.000 1.107 196 L CA 0.938 55.782 54.840 0.006 0.000 0.783 196 L CB -0.113 41.953 42.059 0.011 0.000 0.919 196 L HN 0.309 nan 8.230 nan 0.000 0.442 197 L N -0.879 120.345 121.223 0.002 0.000 2.965 197 L HA 0.097 4.437 4.340 0.000 0.000 0.254 197 L C 1.893 178.760 176.870 -0.004 0.000 1.220 197 L CA -0.392 54.448 54.840 -0.000 0.000 1.023 197 L CB 0.306 42.367 42.059 0.003 0.000 1.355 197 L HN -0.036 nan 8.230 nan 0.000 0.545 198 V N -1.219 118.692 119.914 -0.005 0.000 2.370 198 V HA -0.273 3.847 4.120 0.000 0.000 0.252 198 V C 1.049 177.140 176.094 -0.006 0.000 1.068 198 V CA 2.284 64.579 62.300 -0.007 0.000 1.061 198 V CB -1.201 30.618 31.823 -0.007 0.000 0.656 198 V HN 0.961 nan 8.190 nan 0.000 0.455 199 N N -0.393 118.305 118.700 -0.004 0.000 2.644 199 N HA 0.429 5.169 4.740 0.000 0.000 0.313 199 N C -0.430 175.079 175.510 -0.002 0.000 1.863 199 N CA -0.494 52.554 53.050 -0.002 0.000 0.918 199 N CB 0.661 39.147 38.487 -0.002 0.000 1.320 199 N HN 0.503 nan 8.380 nan 0.000 0.490 200 L N 1.748 122.970 121.223 -0.002 0.000 2.380 200 L HA 0.325 4.665 4.340 0.000 0.000 0.273 200 L C 0.547 177.418 176.870 0.001 0.000 1.138 200 L CA -0.250 54.589 54.840 -0.001 0.000 0.832 200 L CB 0.955 43.013 42.059 -0.001 0.000 1.124 200 L HN 0.454 nan 8.230 nan 0.000 0.454 201 S N 0.000 115.702 115.700 0.003 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.204 58.200 0.007 0.000 1.107 201 S CB 0.000 63.205 63.200 0.009 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517