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 1upt_1_A DATA FIRST_RESID 13 DATA SEQUENCE HXTREXRILI LGLDGAGKTT ILYRLQVGEV VTTIPTIGFN VETVTYKNLK DATA SEQUENCE FQVWDLGGLT SIRPYWRCYY SNTDAVIYVV DSCDRDRIGI SKSELVAXLE DATA SEQUENCE EEELRKAILV VFANKQDXEQ AXTSSEXANS LGLPALKDRK WQIFKTSATK DATA SEQUENCE GTGLDEAXEW LVETLKSRQ 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.318 175.328 -0.017 0.000 0.993 13 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 13 H CB 0.000 29.763 29.762 0.002 0.000 1.292 16 R N 2.368 122.819 120.500 -0.082 0.000 2.536 16 R HA 0.514 4.854 4.340 0.000 0.000 0.279 16 R C -0.009 176.237 176.300 -0.091 0.000 1.001 16 R CA -0.167 55.899 56.100 -0.057 0.000 1.027 16 R CB 1.397 31.694 30.300 -0.005 0.000 1.096 16 R HN 0.376 nan 8.270 nan 0.000 0.502 20 I N 5.390 126.073 120.570 0.187 0.000 2.509 20 I HA 0.438 4.608 4.170 0.000 0.000 0.293 20 I C -0.406 175.761 176.117 0.083 0.000 1.020 20 I CA -1.024 60.305 61.300 0.048 0.000 1.088 20 I CB 2.009 39.947 38.000 -0.103 0.000 1.267 20 I HN 0.379 nan 8.210 nan 0.000 0.430 21 L N 6.403 127.622 121.223 -0.007 0.000 2.317 21 L HA 0.571 4.912 4.340 0.000 0.000 0.281 21 L C -0.579 176.207 176.870 -0.141 0.000 1.024 21 L CA -0.702 54.114 54.840 -0.041 0.000 0.810 21 L CB 1.937 43.946 42.059 -0.084 0.000 1.240 21 L HN 0.441 nan 8.230 nan 0.000 0.427 22 I N 4.657 125.128 120.570 -0.166 0.000 2.328 22 I HA 0.405 4.576 4.170 0.000 0.000 0.287 22 I C -0.318 175.610 176.117 -0.315 0.000 1.012 22 I CA -0.162 60.993 61.300 -0.240 0.000 1.195 22 I CB 1.032 38.904 38.000 -0.215 0.000 1.350 22 I HN 0.389 nan 8.210 nan 0.000 0.464 23 L N 5.300 126.301 121.223 -0.370 0.000 2.283 23 L HA 1.010 5.350 4.340 0.000 0.000 0.259 23 L C 0.202 176.784 176.870 -0.480 0.000 1.027 23 L CA -0.847 53.633 54.840 -0.600 0.000 0.828 23 L CB 2.181 43.790 42.059 -0.750 0.000 1.380 23 L HN 0.734 nan 8.230 nan 0.000 0.425 24 G N 0.132 108.681 108.800 -0.418 0.000 2.326 24 G HA2 0.130 4.090 3.960 0.000 0.000 0.413 24 G HA3 0.130 4.090 3.960 0.000 0.000 0.413 24 G C -1.417 173.551 174.900 0.115 0.000 1.444 24 G CA -1.146 43.761 45.100 -0.322 0.000 1.002 24 G HN 0.439 nan 8.290 nan 0.000 0.649 25 L N 1.269 122.532 121.223 0.067 0.000 2.482 25 L HA 0.223 4.564 4.340 0.000 0.000 0.273 25 L C 1.097 178.015 176.870 0.081 0.000 1.228 25 L CA -0.512 54.397 54.840 0.115 0.000 0.827 25 L CB 0.253 42.344 42.059 0.053 0.000 1.099 25 L HN 0.824 nan 8.230 nan 0.000 0.494 26 D N 1.122 121.571 120.400 0.082 0.000 2.506 26 D HA -0.025 4.615 4.640 0.000 0.000 0.234 26 D C 0.975 177.295 176.300 0.034 0.000 1.143 26 D CA 0.572 54.609 54.000 0.061 0.000 0.871 26 D CB 0.894 41.723 40.800 0.048 0.000 1.190 26 D HN 0.803 nan 8.370 nan 0.000 0.459 27 G N 1.457 110.275 108.800 0.031 0.000 2.179 27 G HA2 -0.327 3.634 3.960 0.000 0.000 0.260 27 G HA3 -0.327 3.634 3.960 0.000 0.000 0.260 27 G C 1.037 175.944 174.900 0.012 0.000 0.977 27 G CA 0.807 45.920 45.100 0.021 0.000 0.641 27 G HN 0.979 nan 8.290 nan 0.000 0.533 28 A N -0.311 122.509 122.820 -0.000 0.000 2.015 28 A HA 0.487 4.807 4.320 0.000 0.000 0.219 28 A C 2.642 180.224 177.584 -0.003 0.000 1.163 28 A CA 2.446 54.472 52.037 -0.019 0.000 0.646 28 A CB -0.396 18.561 19.000 -0.071 0.000 0.806 28 A HN 2.508 nan 8.150 nan 0.000 0.448 29 G N -1.434 107.369 108.800 0.006 0.000 2.151 29 G HA2 -0.165 3.795 3.960 0.000 0.000 0.140 29 G HA3 -0.165 3.795 3.960 0.000 0.000 0.140 29 G C 0.752 175.662 174.900 0.017 0.000 1.020 29 G CA 0.479 45.593 45.100 0.022 0.000 0.688 29 G HN 0.427 nan 8.290 nan 0.000 0.500 30 K N -0.103 120.289 120.400 -0.012 0.000 2.009 30 K HA -0.067 4.253 4.320 0.000 0.000 0.210 30 K C 2.508 179.094 176.600 -0.023 0.000 1.049 30 K CA 1.936 58.196 56.287 -0.045 0.000 0.929 30 K CB -0.299 32.158 32.500 -0.072 0.000 0.714 30 K HN 0.303 nan 8.250 nan 0.000 0.440 31 T N 0.757 115.324 114.554 0.022 0.000 2.821 31 T HA -0.093 4.257 4.350 0.000 0.000 0.267 31 T C 1.928 176.702 174.700 0.123 0.000 1.046 31 T CA 1.645 63.786 62.100 0.069 0.000 1.139 31 T CB -0.315 68.632 68.868 0.132 0.000 0.871 31 T HN 0.282 nan 8.240 nan 0.000 0.454 32 T N 2.250 116.866 114.554 0.103 0.000 2.746 32 T HA 0.027 4.377 4.350 0.000 0.000 0.267 32 T C 1.981 176.737 174.700 0.093 0.000 1.039 32 T CA 0.887 63.055 62.100 0.114 0.000 1.142 32 T CB -0.411 68.504 68.868 0.078 0.000 0.866 32 T HN 0.318 nan 8.240 nan 0.000 0.444 33 I N 0.815 121.421 120.570 0.059 0.000 2.163 33 I HA -0.158 4.012 4.170 0.000 0.000 0.243 33 I C 2.341 178.459 176.117 0.002 0.000 1.085 33 I CA 0.842 62.178 61.300 0.060 0.000 1.347 33 I CB -0.438 37.616 38.000 0.090 0.000 1.044 33 I HN 0.159 nan 8.210 nan 0.000 0.408 34 L N 0.324 121.493 121.223 -0.091 0.000 2.013 34 L HA -0.271 4.069 4.340 0.000 0.000 0.212 34 L C 2.282 178.990 176.870 -0.269 0.000 1.073 34 L CA 2.165 56.857 54.840 -0.247 0.000 0.753 34 L CB -0.934 40.862 42.059 -0.439 0.000 0.890 34 L HN 0.181 nan 8.230 nan 0.000 0.432 35 Y N -0.677 119.636 120.300 0.021 0.000 2.457 35 Y HA -0.009 4.542 4.550 0.000 0.000 0.292 35 Y C 2.760 178.678 175.900 0.030 0.000 1.125 35 Y CA 1.170 59.284 58.100 0.022 0.000 1.254 35 Y CB -0.421 38.048 38.460 0.015 0.000 1.012 35 Y HN 0.234 nan 8.280 nan 0.000 0.555 36 R N 0.374 120.958 120.500 0.140 0.000 2.092 36 R HA -0.091 4.250 4.340 0.000 0.000 0.231 36 R C 1.749 178.102 176.300 0.089 0.000 1.119 36 R CA 1.150 57.312 56.100 0.102 0.000 0.970 36 R CB -0.425 29.922 30.300 0.078 0.000 0.864 36 R HN 0.320 nan 8.270 nan 0.000 0.440 37 L N 0.143 121.408 121.223 0.070 0.000 2.056 37 L HA -0.148 4.192 4.340 0.000 0.000 0.207 37 L C 2.818 179.746 176.870 0.097 0.000 1.078 37 L CA 1.564 56.452 54.840 0.079 0.000 0.749 37 L CB -0.510 41.569 42.059 0.033 0.000 0.901 37 L HN 0.406 nan 8.230 nan 0.000 0.433 38 Q N 0.073 119.919 119.800 0.077 0.000 1.994 38 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 38 Q C 1.837 177.904 176.000 0.111 0.000 0.976 38 Q CA 2.160 58.020 55.803 0.094 0.000 0.828 38 Q CB 0.240 29.034 28.738 0.094 0.000 0.894 38 Q HN 0.460 nan 8.270 nan 0.000 0.432 39 V N -4.051 115.941 119.914 0.131 0.000 3.578 39 V HA 0.479 4.599 4.120 0.000 0.000 0.290 39 V C 0.889 177.030 176.094 0.079 0.000 1.376 39 V CA 0.574 62.934 62.300 0.101 0.000 1.083 39 V CB 0.196 32.080 31.823 0.101 0.000 0.911 39 V HN 0.502 nan 8.190 nan 0.000 0.433 40 G N 0.249 109.099 108.800 0.084 0.000 2.162 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 40 G C -0.059 174.876 174.900 0.058 0.000 0.976 40 G CA 0.706 45.846 45.100 0.067 0.000 0.655 40 G HN 0.698 nan 8.290 nan 0.000 0.533 41 E N -1.518 118.721 120.200 0.065 0.000 2.416 41 E HA 0.588 4.938 4.350 0.000 0.000 0.273 41 E C -0.179 176.458 176.600 0.061 0.000 0.935 41 E CA -0.997 55.433 56.400 0.051 0.000 0.784 41 E CB 2.412 32.133 29.700 0.035 0.000 1.301 41 E HN 0.152 nan 8.360 nan 0.000 0.454 42 V N 2.043 121.984 119.914 0.045 0.000 2.555 42 V HA 0.228 4.348 4.120 0.000 0.000 0.286 42 V C 0.182 176.294 176.094 0.030 0.000 1.044 42 V CA -0.313 62.014 62.300 0.045 0.000 1.026 42 V CB 0.480 32.323 31.823 0.032 0.000 0.981 42 V HN 0.472 nan 8.190 nan 0.000 0.480 43 V N 1.863 121.796 119.914 0.032 0.000 3.019 43 V HA 0.669 4.789 4.120 0.000 0.000 0.317 43 V C 0.084 176.173 176.094 -0.009 0.000 1.094 43 V CA -0.565 61.726 62.300 -0.015 0.000 1.000 43 V CB 1.887 33.656 31.823 -0.091 0.000 1.060 43 V HN 0.720 nan 8.190 nan 0.000 0.443 44 T N 3.023 117.558 114.554 -0.030 0.000 2.907 44 T HA 0.550 4.900 4.350 0.000 0.000 0.298 44 T C 0.244 174.933 174.700 -0.019 0.000 1.017 44 T CA 0.556 62.645 62.100 -0.018 0.000 1.118 44 T CB 0.623 69.477 68.868 -0.023 0.000 0.948 44 T HN 1.291 nan 8.240 nan 0.000 0.531 45 T N 0.156 114.713 114.554 0.005 0.000 2.906 45 T HA 0.779 5.129 4.350 0.000 0.000 0.295 45 T C -0.362 174.348 174.700 0.016 0.000 1.075 45 T CA -1.058 61.053 62.100 0.018 0.000 1.005 45 T CB 0.948 69.847 68.868 0.052 0.000 1.136 45 T HN 0.601 nan 8.240 nan 0.000 0.498 46 I N -1.763 118.819 120.570 0.021 0.000 2.910 46 I HA 0.739 4.909 4.170 0.000 0.000 0.310 46 I C -2.742 173.396 176.117 0.035 0.000 1.043 46 I CA -3.241 58.072 61.300 0.022 0.000 1.053 46 I CB 0.743 38.752 38.000 0.014 0.000 1.242 46 I HN 0.336 nan 8.210 nan 0.000 0.452 47 P HA 0.050 nan 4.420 nan 0.000 0.258 47 P C -0.680 176.650 177.300 0.051 0.000 1.172 47 P CA 0.221 63.347 63.100 0.043 0.000 0.762 47 P CB 0.003 31.725 31.700 0.036 0.000 0.764 48 T N 5.100 119.694 114.554 0.067 0.000 2.775 48 T HA 0.256 4.606 4.350 0.000 0.000 0.287 48 T C 0.744 175.499 174.700 0.093 0.000 0.909 48 T CA -0.045 62.101 62.100 0.077 0.000 1.081 48 T CB -0.395 68.530 68.868 0.096 0.000 0.891 48 T HN 0.262 nan 8.240 nan 0.000 0.544 49 I N 4.153 124.769 120.570 0.076 0.000 2.317 49 I HA 0.500 4.670 4.170 0.000 0.000 0.286 49 I C 1.159 177.339 176.117 0.104 0.000 1.119 49 I CA -0.110 61.248 61.300 0.096 0.000 1.228 49 I CB -0.273 37.771 38.000 0.072 0.000 1.476 49 I HN 0.909 nan 8.210 nan 0.000 0.514 50 G N 5.559 114.459 108.800 0.166 0.000 2.249 50 G HA2 0.042 4.002 3.960 0.000 0.000 0.089 50 G HA3 0.042 4.002 3.960 0.000 0.000 0.089 50 G C -1.158 173.922 174.900 0.301 0.000 1.206 50 G CA -0.379 44.834 45.100 0.188 0.000 1.190 50 G HN 0.425 nan 8.290 nan 0.000 0.454 51 F N -0.372 119.672 119.950 0.157 0.000 2.713 51 F HA 0.800 5.327 4.527 0.001 0.000 0.311 51 F C -1.236 174.629 175.800 0.109 0.000 1.141 51 F CA -1.502 56.574 58.000 0.127 0.000 0.939 51 F CB 1.065 40.170 39.000 0.175 0.000 1.325 51 F HN 0.479 nan 8.300 nan 0.000 0.453 52 N N 0.561 119.419 118.700 0.263 0.000 2.342 52 N HA 0.637 5.377 4.740 0.000 0.000 0.293 52 N C -1.921 173.691 175.510 0.171 0.000 1.026 52 N CA -1.023 52.118 53.050 0.153 0.000 0.857 52 N CB 2.745 41.297 38.487 0.108 0.000 1.256 52 N HN 0.666 nan 8.380 nan 0.000 0.484 53 V N 1.837 121.786 119.914 0.059 0.000 2.487 53 V HA 0.503 4.623 4.120 0.000 0.000 0.298 53 V C -1.232 174.738 176.094 -0.206 0.000 1.028 53 V CA -0.229 61.908 62.300 -0.271 0.000 0.860 53 V CB 1.438 32.752 31.823 -0.848 0.000 0.991 53 V HN 0.611 nan 8.190 nan 0.000 0.427 54 E N 2.979 123.049 120.200 -0.217 0.000 2.367 54 E HA 0.446 4.796 4.350 0.000 0.000 0.273 54 E C -0.942 175.597 176.600 -0.102 0.000 0.903 54 E CA -0.646 55.682 56.400 -0.120 0.000 0.764 54 E CB 2.294 31.924 29.700 -0.118 0.000 1.252 54 E HN 0.629 nan 8.360 nan 0.000 0.446 55 T N 1.047 115.576 114.554 -0.042 0.000 2.749 55 T HA 0.363 4.713 4.350 0.000 0.000 0.295 55 T C 0.034 174.754 174.700 0.034 0.000 0.936 55 T CA -0.361 61.737 62.100 -0.003 0.000 1.060 55 T CB 0.506 69.374 68.868 -0.000 0.000 0.904 55 T HN 0.072 nan 8.240 nan 0.000 0.500 56 V N 3.865 123.829 119.914 0.083 0.000 2.513 56 V HA 0.459 4.579 4.120 0.000 0.000 0.299 56 V C 0.337 176.542 176.094 0.185 0.000 1.035 56 V CA -0.774 61.602 62.300 0.127 0.000 0.889 56 V CB 2.141 34.045 31.823 0.135 0.000 0.988 56 V HN 0.901 nan 8.190 nan 0.000 0.440 57 T N 4.803 119.453 114.554 0.160 0.000 2.758 57 T HA 0.541 4.891 4.350 0.000 0.000 0.285 57 T C -1.250 173.589 174.700 0.232 0.000 0.981 57 T CA -0.168 62.016 62.100 0.140 0.000 0.965 57 T CB 0.438 69.340 68.868 0.058 0.000 0.927 57 T HN 0.581 nan 8.240 nan 0.000 0.448 58 Y N 2.409 122.808 120.300 0.166 0.000 2.386 58 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 58 Y C 0.269 176.249 175.900 0.132 0.000 1.002 58 Y CA -1.111 57.090 58.100 0.168 0.000 1.068 58 Y CB 1.042 39.640 38.460 0.231 0.000 1.203 58 Y HN 0.667 nan 8.280 nan 0.000 0.443 59 K N 4.922 124.940 120.400 -0.636 0.000 3.071 59 K HA -0.361 3.959 4.320 0.000 0.000 0.262 59 K C -0.033 176.476 176.600 -0.152 0.000 0.977 59 K CA 1.373 57.430 56.287 -0.383 0.000 0.721 59 K CB -1.343 30.967 32.500 -0.316 0.000 1.293 59 K HN 1.037 nan 8.250 nan 0.000 0.475 60 N N -1.202 117.428 118.700 -0.116 0.000 2.681 60 N HA -0.227 4.513 4.740 0.000 0.000 0.250 60 N C -0.460 174.995 175.510 -0.091 0.000 1.133 60 N CA 1.221 54.224 53.050 -0.079 0.000 0.732 60 N CB -0.619 37.823 38.487 -0.075 0.000 1.107 60 N HN 0.335 nan 8.380 nan 0.000 0.559 61 L N 0.027 121.190 121.223 -0.101 0.000 2.360 61 L HA 0.425 4.765 4.340 0.000 0.000 0.271 61 L C 0.605 177.284 176.870 -0.320 0.000 1.057 61 L CA -0.638 54.054 54.840 -0.248 0.000 0.803 61 L CB 1.135 42.989 42.059 -0.340 0.000 1.207 61 L HN -0.037 nan 8.230 nan 0.000 0.445 62 K N 2.133 122.276 120.400 -0.429 0.000 2.206 62 K HA 0.541 4.861 4.320 0.000 0.000 0.264 62 K C -1.456 174.851 176.600 -0.488 0.000 0.967 62 K CA -0.457 55.650 56.287 -0.301 0.000 0.844 62 K CB 1.826 34.235 32.500 -0.150 0.000 1.099 62 K HN 0.210 nan 8.250 nan 0.000 0.441 63 F N 1.057 121.021 119.950 0.023 0.000 2.507 63 F HA 0.219 4.746 4.527 0.000 0.000 0.325 63 F C 0.571 176.374 175.800 0.004 0.000 1.116 63 F CA -0.765 57.249 58.000 0.023 0.000 0.930 63 F CB 1.909 40.924 39.000 0.025 0.000 1.146 63 F HN 0.326 nan 8.300 nan 0.000 0.447 64 Q N 3.280 123.201 119.800 0.201 0.000 2.344 64 Q HA 0.439 4.779 4.340 0.000 0.000 0.253 64 Q C -1.321 174.753 176.000 0.124 0.000 1.050 64 Q CA -0.283 55.577 55.803 0.096 0.000 0.912 64 Q CB 0.799 29.611 28.738 0.123 0.000 1.258 64 Q HN 0.536 nan 8.270 nan 0.000 0.443 65 V N 4.922 124.836 119.914 -0.000 0.000 2.370 65 V HA 0.292 4.412 4.120 0.000 0.000 0.283 65 V C -0.864 175.187 176.094 -0.071 0.000 1.023 65 V CA -0.672 61.633 62.300 0.008 0.000 0.857 65 V CB 0.595 32.388 31.823 -0.050 0.000 0.985 65 V HN 0.690 nan 8.190 nan 0.000 0.443 66 W N 2.830 124.092 121.300 -0.064 0.000 2.329 66 W HA 0.491 5.151 4.660 -0.000 0.000 0.312 66 W C -0.046 176.390 176.519 -0.139 0.000 1.054 66 W CA -0.741 56.556 57.345 -0.079 0.000 1.245 66 W CB 1.048 30.437 29.460 -0.119 0.000 1.255 66 W HN 0.614 nan 8.180 nan 0.000 0.436 67 D N 4.131 124.583 120.400 0.086 0.000 2.396 67 D HA 0.312 4.952 4.640 0.000 0.000 0.225 67 D C -0.854 175.478 176.300 0.053 0.000 1.121 67 D CA -0.134 53.865 54.000 -0.001 0.000 0.853 67 D CB 0.568 41.339 40.800 -0.048 0.000 1.043 67 D HN 0.287 nan 8.370 nan 0.000 0.500 68 L N 3.200 124.384 121.223 -0.065 0.000 2.307 68 L HA 0.552 4.892 4.340 0.000 0.000 0.282 68 L C 1.361 178.308 176.870 0.129 0.000 1.051 68 L CA -1.431 53.395 54.840 -0.023 0.000 0.804 68 L CB 1.671 43.559 42.059 -0.284 0.000 1.197 68 L HN 0.468 nan 8.230 nan 0.000 0.431 69 G N 1.235 110.181 108.800 0.243 0.000 2.353 69 G HA2 0.248 4.208 3.960 0.000 0.000 0.239 69 G HA3 0.248 4.208 3.960 0.000 0.000 0.239 69 G C 0.822 175.959 174.900 0.395 0.000 1.295 69 G CA 0.097 45.350 45.100 0.255 0.000 0.884 69 G HN 0.921 nan 8.290 nan 0.000 0.537 70 G N 1.896 110.874 108.800 0.297 0.000 3.126 70 G HA2 0.194 4.154 3.960 0.000 0.000 0.224 70 G HA3 0.194 4.154 3.960 0.000 0.000 0.224 70 G C 0.704 175.670 174.900 0.109 0.000 1.142 70 G CA -0.445 44.856 45.100 0.334 0.000 0.759 70 G HN 0.497 nan 8.290 nan 0.000 0.550 71 L N 1.547 122.807 121.223 0.062 0.000 2.543 71 L HA 0.037 4.378 4.340 0.000 0.000 0.285 71 L C 1.780 178.595 176.870 -0.092 0.000 1.236 71 L CA 0.686 55.523 54.840 -0.005 0.000 0.871 71 L CB 0.614 42.679 42.059 0.010 0.000 1.121 71 L HN 0.091 nan 8.230 nan 0.000 0.501 72 T N 1.706 116.200 114.554 -0.100 0.000 2.699 72 T HA -0.184 4.166 4.350 0.000 0.000 0.268 72 T C 1.833 176.398 174.700 -0.225 0.000 1.036 72 T CA 1.983 63.988 62.100 -0.157 0.000 1.147 72 T CB -0.036 68.768 68.868 -0.106 0.000 0.862 72 T HN 0.862 nan 8.240 nan 0.000 0.446 73 S N 1.736 117.329 115.700 -0.179 0.000 2.481 73 S HA 0.001 4.471 4.470 0.000 0.000 0.231 73 S C 1.887 176.247 174.600 -0.400 0.000 0.996 73 S CA 0.732 58.806 58.200 -0.211 0.000 0.942 73 S CB -0.801 62.339 63.200 -0.100 0.000 0.768 73 S HN 0.791 nan 8.310 nan 0.000 0.520 74 I N -2.668 117.662 120.570 -0.400 0.000 4.018 74 I HA 0.406 4.576 4.170 0.000 0.000 0.337 74 I C 1.991 177.722 176.117 -0.644 0.000 1.327 74 I CA -0.545 60.396 61.300 -0.599 0.000 1.100 74 I CB 0.071 38.031 38.000 -0.067 0.000 1.025 74 I HN -0.018 nan 8.210 nan 0.000 0.396 75 R N 1.724 121.792 120.500 -0.720 0.000 2.115 75 R HA 0.015 4.355 4.340 0.000 0.000 0.230 75 R C -0.518 175.253 176.300 -0.880 0.000 1.111 75 R CA 1.336 56.720 56.100 -1.193 0.000 0.976 75 R CB -1.335 28.302 30.300 -1.105 0.000 0.870 75 R HN 0.378 nan 8.270 nan 0.000 0.445 76 P HA -0.152 nan 4.420 nan 0.000 0.223 76 P C 0.245 177.489 177.300 -0.093 0.000 1.144 76 P CA 1.197 64.094 63.100 -0.339 0.000 0.783 76 P CB 0.007 31.524 31.700 -0.304 0.000 0.771 77 Y N -3.471 116.797 120.300 -0.053 0.000 2.523 77 Y HA 0.027 4.577 4.550 0.000 0.000 0.279 77 Y C 1.878 177.924 175.900 0.242 0.000 1.139 77 Y CA -0.911 57.241 58.100 0.086 0.000 1.296 77 Y CB -1.434 37.129 38.460 0.171 0.000 1.045 77 Y HN -0.004 nan 8.280 nan 0.000 0.538 78 W N 1.915 123.277 121.300 0.104 0.000 2.321 78 W HA -0.214 4.446 4.660 -0.000 0.000 0.306 78 W C 2.430 178.701 176.519 -0.413 0.000 1.217 78 W CA 1.944 59.288 57.345 -0.000 0.000 1.257 78 W CB -0.925 28.568 29.460 0.054 0.000 1.145 78 W HN 0.240 nan 8.180 nan 0.000 0.509 79 R N -0.472 119.784 120.500 -0.407 0.000 2.189 79 R HA -0.104 4.236 4.340 0.000 0.000 0.223 79 R C 1.921 177.873 176.300 -0.580 0.000 1.092 79 R CA 1.741 57.187 56.100 -1.090 0.000 0.989 79 R CB -1.522 28.527 30.300 -0.418 0.000 0.876 79 R HN 0.046 nan 8.270 nan 0.000 0.457 80 C N 0.394 119.537 119.300 -0.261 0.000 2.419 80 C HA -0.048 4.412 4.460 0.000 0.000 0.283 80 C C 1.436 176.164 174.990 -0.437 0.000 1.373 80 C CA 0.308 59.141 59.018 -0.309 0.000 1.781 80 C CB -1.152 26.379 27.740 -0.348 0.000 1.886 80 C HN 0.515 nan 8.230 nan 0.000 0.520 81 Y N -2.489 117.606 120.300 -0.342 0.000 2.458 81 Y HA 0.160 4.710 4.550 0.000 0.000 0.256 81 Y C 1.895 177.692 175.900 -0.171 0.000 1.159 81 Y CA -0.027 57.844 58.100 -0.381 0.000 1.261 81 Y CB -0.308 37.875 38.460 -0.461 0.000 1.119 81 Y HN 0.272 nan 8.280 nan 0.000 0.524 82 Y N -0.078 120.202 120.300 -0.033 0.000 2.457 82 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 82 Y C 1.295 177.162 175.900 -0.055 0.000 1.125 82 Y CA -0.565 57.514 58.100 -0.035 0.000 1.254 82 Y CB -0.739 37.724 38.460 0.005 0.000 1.012 82 Y HN -0.150 nan 8.280 nan 0.000 0.555 83 S N 2.151 117.892 115.700 0.068 0.000 2.546 83 S HA -0.050 4.420 4.470 0.000 0.000 0.290 83 S C 0.625 175.235 174.600 0.017 0.000 1.290 83 S CA -0.073 58.141 58.200 0.023 0.000 1.069 83 S CB -0.175 63.012 63.200 -0.022 0.000 0.846 83 S HN 0.462 nan 8.310 nan 0.000 0.495 84 N N 0.760 119.478 118.700 0.029 0.000 2.735 84 N HA -0.139 4.601 4.740 0.000 0.000 0.248 84 N C -0.618 174.922 175.510 0.050 0.000 1.083 84 N CA 0.869 53.942 53.050 0.038 0.000 0.703 84 N CB -1.810 36.701 38.487 0.040 0.000 1.005 84 N HN 0.557 nan 8.380 nan 0.000 0.550 85 T N 0.467 115.044 114.554 0.038 0.000 2.749 85 T HA 0.150 4.500 4.350 0.000 0.000 0.295 85 T C 1.127 175.849 174.700 0.037 0.000 0.936 85 T CA -0.457 61.664 62.100 0.035 0.000 1.060 85 T CB 1.181 70.049 68.868 -0.001 0.000 0.904 85 T HN 0.028 nan 8.240 nan 0.000 0.500 86 D N 1.959 122.398 120.400 0.066 0.000 2.213 86 D HA 0.207 4.847 4.640 0.000 0.000 0.205 86 D C 0.696 177.023 176.300 0.045 0.000 0.961 86 D CA 0.513 54.559 54.000 0.076 0.000 0.853 86 D CB 0.442 41.320 40.800 0.130 0.000 0.967 86 D HN 0.627 nan 8.370 nan 0.000 0.496 87 A N 0.124 122.955 122.820 0.018 0.000 2.566 87 A HA 0.494 4.815 4.320 0.000 0.000 0.297 87 A C -1.284 176.269 177.584 -0.052 0.000 1.059 87 A CA -0.583 51.449 52.037 -0.009 0.000 0.691 87 A CB 1.677 20.663 19.000 -0.023 0.000 1.282 87 A HN -0.108 nan 8.150 nan 0.000 0.401 88 V N 2.722 122.600 119.914 -0.061 0.000 2.417 88 V HA 0.400 4.520 4.120 0.000 0.000 0.291 88 V C -0.257 175.775 176.094 -0.104 0.000 1.024 88 V CA -0.211 62.027 62.300 -0.102 0.000 0.861 88 V CB 1.376 33.123 31.823 -0.127 0.000 0.985 88 V HN 0.689 nan 8.190 nan 0.000 0.436 89 I N 5.365 125.811 120.570 -0.206 0.000 2.301 89 I HA 0.261 4.431 4.170 0.000 0.000 0.292 89 I C -0.853 175.110 176.117 -0.257 0.000 1.046 89 I CA -0.375 60.701 61.300 -0.373 0.000 1.282 89 I CB 0.467 38.055 38.000 -0.687 0.000 1.409 89 I HN 0.560 nan 8.210 nan 0.000 0.484 90 Y N 7.384 127.517 120.300 -0.277 0.000 2.385 90 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 90 Y C -0.337 175.490 175.900 -0.121 0.000 0.965 90 Y CA -0.670 57.320 58.100 -0.183 0.000 1.180 90 Y CB 0.948 39.346 38.460 -0.102 0.000 1.139 90 Y HN 0.220 nan 8.280 nan 0.000 0.502 91 V N 7.091 126.750 119.914 -0.425 0.000 2.407 91 V HA 0.474 4.594 4.120 0.000 0.000 0.278 91 V C -0.549 175.360 176.094 -0.309 0.000 1.037 91 V CA -0.745 61.410 62.300 -0.241 0.000 0.900 91 V CB 1.175 32.892 31.823 -0.177 0.000 0.983 91 V HN 0.509 nan 8.190 nan 0.000 0.459 92 V N 3.246 123.086 119.914 -0.123 0.000 2.577 92 V HA 0.365 4.485 4.120 0.000 0.000 0.303 92 V C -0.424 175.658 176.094 -0.020 0.000 1.042 92 V CA -0.755 61.490 62.300 -0.091 0.000 0.872 92 V CB 2.073 33.881 31.823 -0.025 0.000 0.998 92 V HN 0.872 nan 8.190 nan 0.000 0.423 93 D N 2.737 123.124 120.400 -0.021 0.000 2.338 93 D HA 0.124 4.764 4.640 0.000 0.000 0.255 93 D C 1.131 177.435 176.300 0.006 0.000 1.237 93 D CA 0.324 54.324 54.000 -0.001 0.000 0.883 93 D CB 1.575 42.373 40.800 -0.002 0.000 1.087 93 D HN 0.491 nan 8.370 nan 0.000 0.485 94 S N 2.205 117.912 115.700 0.012 0.000 2.507 94 S HA -0.091 4.379 4.470 0.000 0.000 0.235 94 S C 1.577 176.182 174.600 0.009 0.000 0.988 94 S CA 0.148 58.355 58.200 0.012 0.000 0.944 94 S CB 0.083 63.291 63.200 0.014 0.000 0.762 94 S HN 0.659 nan 8.310 nan 0.000 0.526 95 C N 1.021 120.326 119.300 0.008 0.000 2.906 95 C HA 0.226 4.686 4.460 0.000 0.000 0.274 95 C C 0.857 175.850 174.990 0.006 0.000 1.257 95 C CA -0.808 58.213 59.018 0.006 0.000 1.695 95 C CB -0.723 27.020 27.740 0.006 0.000 1.958 95 C HN 0.396 nan 8.230 nan 0.000 0.619 96 D N 1.123 121.527 120.400 0.006 0.000 2.522 96 D HA 0.133 4.773 4.640 0.000 0.000 0.218 96 D C 1.329 177.632 176.300 0.007 0.000 1.149 96 D CA 0.086 54.089 54.000 0.006 0.000 0.981 96 D CB 0.166 40.969 40.800 0.006 0.000 1.041 96 D HN 0.375 nan 8.370 nan 0.000 0.518 97 R N 1.210 121.713 120.500 0.005 0.000 2.115 97 R HA -0.086 4.254 4.340 0.000 0.000 0.230 97 R C 0.954 177.256 176.300 0.005 0.000 1.111 97 R CA 0.781 56.884 56.100 0.005 0.000 0.976 97 R CB 0.297 30.599 30.300 0.003 0.000 0.870 97 R HN 0.293 nan 8.270 nan 0.000 0.445 98 D N 0.253 120.655 120.400 0.004 0.000 2.178 98 D HA -0.106 4.534 4.640 0.000 0.000 0.201 98 D C 1.108 177.411 176.300 0.005 0.000 0.980 98 D CA 1.244 55.246 54.000 0.003 0.000 0.842 98 D CB 0.122 40.923 40.800 0.002 0.000 0.948 98 D HN 0.144 nan 8.370 nan 0.000 0.472 99 R N -0.488 120.017 120.500 0.008 0.000 2.509 99 R HA 0.277 4.617 4.340 0.000 0.000 0.300 99 R C 1.609 177.923 176.300 0.022 0.000 0.985 99 R CA -0.216 55.892 56.100 0.013 0.000 1.092 99 R CB 0.406 30.714 30.300 0.013 0.000 1.237 99 R HN 0.045 nan 8.270 nan 0.000 0.546 100 I N 0.566 121.148 120.570 0.019 0.000 2.264 100 I HA -0.147 4.024 4.170 0.000 0.000 0.248 100 I C 2.069 178.205 176.117 0.032 0.000 1.111 100 I CA 1.618 62.934 61.300 0.027 0.000 1.382 100 I CB -0.086 37.924 38.000 0.017 0.000 1.060 100 I HN 0.261 nan 8.210 nan 0.000 0.418 101 G N 0.746 109.557 108.800 0.019 0.000 2.422 101 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 101 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 101 G C 1.490 176.403 174.900 0.023 0.000 1.146 101 G CA 0.835 45.943 45.100 0.014 0.000 0.769 101 G HN 0.357 nan 8.290 nan 0.000 0.547 102 I N 1.526 122.113 120.570 0.028 0.000 2.252 102 I HA -0.068 4.102 4.170 0.000 0.000 0.245 102 I C 2.842 179.009 176.117 0.083 0.000 1.102 102 I CA 0.907 62.228 61.300 0.035 0.000 1.385 102 I CB -1.269 36.744 38.000 0.021 0.000 1.064 102 I HN 0.078 nan 8.210 nan 0.000 0.414 103 S N 0.679 116.446 115.700 0.112 0.000 2.370 103 S HA -0.225 4.246 4.470 0.000 0.000 0.226 103 S C 2.036 176.771 174.600 0.224 0.000 1.033 103 S CA 1.411 59.746 58.200 0.225 0.000 1.011 103 S CB -0.201 63.110 63.200 0.185 0.000 0.852 103 S HN 0.412 nan 8.310 nan 0.000 0.457 104 K N 1.235 121.697 120.400 0.103 0.000 2.009 104 K HA -0.145 4.175 4.320 0.000 0.000 0.210 104 K C 2.389 178.994 176.600 0.010 0.000 1.049 104 K CA 1.828 58.133 56.287 0.030 0.000 0.929 104 K CB -0.355 32.144 32.500 -0.001 0.000 0.714 104 K HN 0.494 nan 8.250 nan 0.000 0.440 105 S N 0.516 116.230 115.700 0.022 0.000 2.402 105 S HA -0.079 4.391 4.470 0.000 0.000 0.229 105 S C 1.660 176.273 174.600 0.021 0.000 1.021 105 S CA 0.740 58.944 58.200 0.007 0.000 0.974 105 S CB -0.145 63.055 63.200 0.001 0.000 0.800 105 S HN 0.295 nan 8.310 nan 0.000 0.484 106 E N 1.161 121.405 120.200 0.072 0.000 2.106 106 E HA -0.006 4.344 4.350 0.000 0.000 0.192 106 E C 2.012 178.667 176.600 0.092 0.000 0.984 106 E CA 0.661 57.137 56.400 0.127 0.000 0.806 106 E CB -0.519 29.338 29.700 0.262 0.000 0.750 106 E HN 0.462 nan 8.360 nan 0.000 0.458 107 L N 0.841 122.034 121.223 -0.049 0.000 2.017 107 L HA -0.142 4.198 4.340 0.000 0.000 0.208 107 L C 2.368 179.135 176.870 -0.172 0.000 1.073 107 L CA 1.290 55.943 54.840 -0.311 0.000 0.745 107 L CB -0.649 41.130 42.059 -0.466 0.000 0.894 107 L HN -0.111 nan 8.230 nan 0.000 0.432 108 V N 0.260 120.111 119.914 -0.105 0.000 2.287 108 V HA -0.243 3.878 4.120 0.000 0.000 0.248 108 V C 1.911 177.981 176.094 -0.040 0.000 1.053 108 V CA 1.096 63.351 62.300 -0.076 0.000 1.027 108 V CB -1.375 30.416 31.823 -0.054 0.000 0.646 108 V HN 0.577 nan 8.190 nan 0.000 0.447 112 E N 0.870 121.063 120.200 -0.011 0.000 2.358 112 E HA -0.001 4.349 4.350 0.000 0.000 0.195 112 E C 0.123 176.741 176.600 0.029 0.000 1.010 112 E CA 0.228 56.633 56.400 0.009 0.000 0.856 112 E CB 0.392 30.101 29.700 0.016 0.000 0.795 112 E HN 0.269 nan 8.360 nan 0.000 0.504 113 E N 1.304 121.536 120.200 0.053 0.000 2.366 113 E HA -0.042 4.308 4.350 0.000 0.000 0.266 113 E C 0.404 177.038 176.600 0.056 0.000 1.015 113 E CA 0.244 56.701 56.400 0.096 0.000 0.906 113 E CB 1.061 30.900 29.700 0.231 0.000 0.979 113 E HN 0.231 nan 8.360 nan 0.000 0.443 114 E N 2.479 122.712 120.200 0.054 0.000 2.150 114 E HA -0.171 4.179 4.350 0.000 0.000 0.193 114 E C 1.008 177.631 176.600 0.037 0.000 0.985 114 E CA 0.609 57.029 56.400 0.035 0.000 0.814 114 E CB 0.339 30.057 29.700 0.029 0.000 0.752 114 E HN 0.411 nan 8.360 nan 0.000 0.466 115 E N 0.173 120.414 120.200 0.068 0.000 2.209 115 E HA -0.179 4.171 4.350 0.000 0.000 0.196 115 E C 1.782 178.403 176.600 0.035 0.000 0.993 115 E CA 0.737 57.181 56.400 0.074 0.000 0.819 115 E CB 0.026 29.813 29.700 0.145 0.000 0.745 115 E HN 0.373 nan 8.360 nan 0.000 0.477 116 L N 0.440 121.656 121.223 -0.011 0.000 2.628 116 L HA 0.093 4.433 4.340 0.000 0.000 0.229 116 L C 2.068 178.907 176.870 -0.051 0.000 1.137 116 L CA -0.221 54.564 54.840 -0.093 0.000 0.909 116 L CB 0.038 41.948 42.059 -0.249 0.000 1.137 116 L HN -0.085 nan 8.230 nan 0.000 0.470 117 R N 1.138 121.627 120.500 -0.017 0.000 2.103 117 R HA -0.161 4.179 4.340 0.000 0.000 0.242 117 R C 1.741 178.041 176.300 0.001 0.000 1.142 117 R CA 1.335 57.432 56.100 -0.005 0.000 0.960 117 R CB -0.203 30.099 30.300 0.004 0.000 0.858 117 R HN 0.388 nan 8.270 nan 0.000 0.439 118 K N -0.108 120.294 120.400 0.003 0.000 2.418 118 K HA 0.153 4.474 4.320 0.000 0.000 0.195 118 K C 0.664 177.273 176.600 0.015 0.000 1.035 118 K CA 0.212 56.506 56.287 0.011 0.000 1.003 118 K CB 0.365 32.874 32.500 0.015 0.000 0.793 118 K HN 0.027 nan 8.250 nan 0.000 0.494 119 A N 1.746 124.566 122.820 0.000 0.000 2.388 119 A HA 0.340 4.660 4.320 0.000 0.000 0.257 119 A C 0.062 177.664 177.584 0.030 0.000 1.095 119 A CA -0.386 51.651 52.037 0.001 0.000 0.791 119 A CB 0.132 19.103 19.000 -0.048 0.000 1.029 119 A HN 0.126 nan 8.150 nan 0.000 0.489 120 I N 1.016 121.619 120.570 0.054 0.000 2.612 120 I HA 0.296 4.466 4.170 0.000 0.000 0.295 120 I C -0.248 175.960 176.117 0.153 0.000 1.011 120 I CA -0.381 60.991 61.300 0.120 0.000 1.326 120 I CB 1.499 39.556 38.000 0.094 0.000 1.427 120 I HN 0.602 nan 8.210 nan 0.000 0.537 121 L N 7.109 128.484 121.223 0.252 0.000 2.333 121 L HA 0.588 4.928 4.340 0.000 0.000 0.280 121 L C -0.992 176.075 176.870 0.329 0.000 1.004 121 L CA -0.343 54.626 54.840 0.215 0.000 0.820 121 L CB 1.522 43.678 42.059 0.161 0.000 1.247 121 L HN 0.276 nan 8.230 nan 0.000 0.416 122 V N 5.521 125.585 119.914 0.250 0.000 2.444 122 V HA 0.493 4.613 4.120 0.000 0.000 0.294 122 V C -0.301 175.934 176.094 0.235 0.000 1.022 122 V CA -0.807 61.669 62.300 0.292 0.000 0.850 122 V CB 1.556 33.605 31.823 0.376 0.000 0.992 122 V HN 0.486 nan 8.190 nan 0.000 0.426 123 V N 5.250 125.342 119.914 0.297 0.000 2.383 123 V HA 0.435 4.555 4.120 0.000 0.000 0.275 123 V C -0.493 175.889 176.094 0.479 0.000 1.036 123 V CA -0.293 62.183 62.300 0.294 0.000 0.889 123 V CB 1.175 33.124 31.823 0.210 0.000 0.985 123 V HN 0.635 nan 8.190 nan 0.000 0.459 124 F N 3.605 123.609 119.950 0.089 0.000 2.335 124 F HA 0.514 5.041 4.527 -0.000 0.000 0.365 124 F C 0.843 176.660 175.800 0.028 0.000 1.122 124 F CA -1.649 56.388 58.000 0.063 0.000 1.151 124 F CB 0.939 39.946 39.000 0.012 0.000 1.282 124 F HN 0.548 nan 8.300 nan 0.000 0.513 125 A N 3.881 126.810 122.820 0.181 0.000 2.785 125 A HA 0.189 4.509 4.320 0.000 0.000 0.294 125 A C 0.521 178.145 177.584 0.066 0.000 1.597 125 A CA -0.162 51.930 52.037 0.091 0.000 1.283 125 A CB -0.911 18.123 19.000 0.056 0.000 1.088 125 A HN 0.650 nan 8.150 nan 0.000 0.568 126 N N 1.229 119.972 118.700 0.072 0.000 2.463 126 N HA 0.286 5.026 4.740 0.000 0.000 0.270 126 N C 0.053 175.580 175.510 0.028 0.000 1.205 126 N CA -0.130 52.954 53.050 0.057 0.000 0.974 126 N CB 0.313 38.849 38.487 0.081 0.000 1.197 126 N HN 0.502 nan 8.380 nan 0.000 0.504 127 K N -0.113 120.299 120.400 0.021 0.000 3.167 127 K HA -0.183 4.137 4.320 0.000 0.000 0.272 127 K C -0.067 176.538 176.600 0.008 0.000 1.137 127 K CA 0.220 56.516 56.287 0.013 0.000 0.800 127 K CB -1.123 31.385 32.500 0.014 0.000 1.253 127 K HN 0.611 nan 8.250 nan 0.000 0.497 128 Q N 1.013 120.816 119.800 0.004 0.000 2.472 128 Q HA -0.057 4.283 4.340 0.000 0.000 0.208 128 Q C 0.953 176.952 176.000 -0.001 0.000 0.958 128 Q CA 1.026 56.830 55.803 0.001 0.000 0.932 128 Q CB 0.040 28.776 28.738 -0.003 0.000 1.007 128 Q HN 0.630 nan 8.270 nan 0.000 0.508 132 Q N 0.925 120.727 119.800 0.003 0.000 2.247 132 Q HA 0.376 4.716 4.340 0.000 0.000 0.205 132 Q C 0.326 176.328 176.000 0.003 0.000 0.896 132 Q CA 0.268 56.073 55.803 0.003 0.000 0.950 132 Q CB 0.689 29.429 28.738 0.003 0.000 1.054 132 Q HN 0.226 nan 8.270 nan 0.000 0.482 136 S N 0.667 116.364 115.700 -0.006 0.000 2.380 136 S HA -0.197 4.273 4.470 0.000 0.000 0.229 136 S C 2.175 176.772 174.600 -0.005 0.000 1.043 136 S CA 2.805 60.999 58.200 -0.010 0.000 1.038 136 S CB -0.730 62.452 63.200 -0.030 0.000 0.872 136 S HN 1.011 nan 8.310 nan 0.000 0.456 137 S N 0.513 116.209 115.700 -0.006 0.000 2.368 137 S HA -0.059 4.412 4.470 0.000 0.000 0.224 137 S C 0.969 175.568 174.600 -0.001 0.000 1.029 137 S CA 1.013 59.213 58.200 0.001 0.000 0.988 137 S CB -0.593 62.607 63.200 -0.001 0.000 0.838 137 S HN 0.746 nan 8.310 nan 0.000 0.462 141 N N 1.429 120.100 118.700 -0.049 0.000 2.120 141 N HA -0.081 4.659 4.740 0.000 0.000 0.188 141 N C 1.715 177.193 175.510 -0.053 0.000 1.024 141 N CA 1.857 54.879 53.050 -0.046 0.000 0.852 141 N CB -0.358 38.116 38.487 -0.022 0.000 1.003 141 N HN 0.461 nan 8.380 nan 0.000 0.424 142 S N 0.831 116.506 115.700 -0.040 0.000 2.402 142 S HA 0.077 4.547 4.470 0.000 0.000 0.229 142 S C 1.924 176.498 174.600 -0.044 0.000 1.021 142 S CA 0.521 58.702 58.200 -0.032 0.000 0.974 142 S CB -0.061 63.130 63.200 -0.015 0.000 0.800 142 S HN 0.255 nan 8.310 nan 0.000 0.484 143 L N 0.481 121.665 121.223 -0.066 0.000 2.554 143 L HA 0.174 4.515 4.340 0.000 0.000 0.226 143 L C 1.665 178.449 176.870 -0.145 0.000 1.137 143 L CA 0.428 55.218 54.840 -0.084 0.000 0.863 143 L CB -0.457 41.553 42.059 -0.083 0.000 0.985 143 L HN 0.496 nan 8.230 nan 0.000 0.451 144 G N -0.080 108.629 108.800 -0.151 0.000 2.143 144 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 144 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 144 G C 0.874 175.604 174.900 -0.284 0.000 0.991 144 G CA 0.415 45.414 45.100 -0.169 0.000 0.689 144 G HN 0.307 nan 8.290 nan 0.000 0.522 145 L N -0.189 120.769 121.223 -0.441 0.000 2.043 145 L HA -0.091 4.250 4.340 0.000 0.000 0.212 145 L C 0.405 176.830 176.870 -0.742 0.000 1.075 145 L CA 2.130 56.419 54.840 -0.920 0.000 0.752 145 L CB -1.360 39.837 42.059 -1.436 0.000 0.891 145 L HN 0.221 nan 8.230 nan 0.000 0.432 146 P HA -0.140 nan 4.420 nan 0.000 0.222 146 P C 1.259 178.590 177.300 0.051 0.000 1.147 146 P CA 1.460 64.609 63.100 0.082 0.000 0.790 146 P CB -0.018 31.732 31.700 0.083 0.000 0.780 147 A N -0.738 122.050 122.820 -0.053 0.000 2.209 147 A HA -0.028 4.292 4.320 0.000 0.000 0.212 147 A C 1.227 178.796 177.584 -0.025 0.000 1.158 147 A CA 0.486 52.503 52.037 -0.033 0.000 0.742 147 A CB -1.227 17.738 19.000 -0.058 0.000 0.790 147 A HN 0.160 nan 8.150 nan 0.000 0.472 148 L N 0.460 121.648 121.223 -0.058 0.000 2.437 148 L HA 0.095 4.435 4.340 0.000 0.000 0.243 148 L C 1.573 178.537 176.870 0.158 0.000 1.346 148 L CA -0.261 54.570 54.840 -0.015 0.000 1.233 148 L CB -0.213 41.738 42.059 -0.180 0.000 1.436 148 L HN 0.402 nan 8.230 nan 0.000 0.416 149 K N 0.827 121.293 120.400 0.110 0.000 2.059 149 K HA -0.224 4.096 4.320 0.000 0.000 0.212 149 K C 0.722 177.386 176.600 0.107 0.000 1.050 149 K CA 2.016 58.367 56.287 0.108 0.000 0.927 149 K CB 0.261 32.798 32.500 0.062 0.000 0.714 149 K HN 0.480 nan 8.250 nan 0.000 0.447 150 D N -0.504 119.948 120.400 0.086 0.000 2.339 150 D HA 0.012 4.652 4.640 0.000 0.000 0.217 150 D C -0.073 176.282 176.300 0.090 0.000 1.050 150 D CA 0.300 54.342 54.000 0.070 0.000 0.856 150 D CB 0.305 41.131 40.800 0.042 0.000 0.922 150 D HN 0.005 nan 8.370 nan 0.000 0.518 151 R N 0.945 121.533 120.500 0.147 0.000 2.494 151 R HA 0.317 4.657 4.340 0.000 0.000 0.305 151 R C -0.764 175.703 176.300 0.279 0.000 0.959 151 R CA -0.869 55.342 56.100 0.185 0.000 0.864 151 R CB 0.876 31.280 30.300 0.174 0.000 1.159 151 R HN -0.354 nan 8.270 nan 0.000 0.446 152 K N 5.692 126.221 120.400 0.215 0.000 2.349 152 K HA 0.256 4.576 4.320 0.000 0.000 0.289 152 K C -1.314 175.521 176.600 0.392 0.000 1.064 152 K CA -0.153 56.269 56.287 0.225 0.000 0.947 152 K CB 0.308 32.898 32.500 0.150 0.000 1.007 152 K HN 0.591 nan 8.250 nan 0.000 0.478 153 W N 3.134 124.584 121.300 0.251 0.000 3.118 153 W HA 0.590 5.250 4.660 0.000 0.000 0.328 153 W C -1.596 174.881 176.519 -0.069 0.000 1.239 153 W CA -0.872 56.564 57.345 0.152 0.000 1.176 153 W CB 1.065 30.542 29.460 0.029 0.000 1.433 153 W HN 0.494 nan 8.180 nan 0.000 0.562 154 Q N 2.150 121.805 119.800 -0.243 0.000 2.435 154 Q HA 0.630 4.970 4.340 0.000 0.000 0.282 154 Q C -2.230 173.598 176.000 -0.287 0.000 1.020 154 Q CA -0.657 54.713 55.803 -0.721 0.000 0.820 154 Q CB 2.947 30.649 28.738 -1.727 0.000 1.436 154 Q HN 0.655 nan 8.270 nan 0.000 0.395 155 I N 2.798 123.157 120.570 -0.352 0.000 2.441 155 I HA 0.666 4.836 4.170 0.000 0.000 0.295 155 I C -1.516 174.235 176.117 -0.609 0.000 0.994 155 I CA -0.806 60.380 61.300 -0.190 0.000 1.144 155 I CB 0.760 38.779 38.000 0.032 0.000 1.314 155 I HN 0.638 nan 8.210 nan 0.000 0.445 156 F N 5.658 125.578 119.950 -0.050 0.000 2.556 156 F HA 0.454 4.981 4.527 0.000 0.000 0.314 156 F C -0.234 175.498 175.800 -0.113 0.000 1.106 156 F CA -0.841 57.084 58.000 -0.124 0.000 0.911 156 F CB 1.769 40.638 39.000 -0.220 0.000 1.190 156 F HN 0.208 nan 8.300 nan 0.000 0.448 157 K N 2.168 122.603 120.400 0.058 0.000 2.383 157 K HA 0.409 4.729 4.320 0.000 0.000 0.286 157 K C -0.066 176.508 176.600 -0.043 0.000 1.051 157 K CA -0.090 56.202 56.287 0.009 0.000 0.974 157 K CB 0.626 33.127 32.500 0.001 0.000 0.968 157 K HN 0.761 nan 8.250 nan 0.000 0.475 158 T N -1.502 113.010 114.554 -0.071 0.000 2.896 158 T HA 0.431 4.782 4.350 0.000 0.000 0.297 158 T C -0.735 173.931 174.700 -0.057 0.000 1.108 158 T CA -0.935 61.086 62.100 -0.131 0.000 1.004 158 T CB 1.899 70.592 68.868 -0.292 0.000 1.159 158 T HN 0.282 nan 8.240 nan 0.000 0.499 159 S N -0.165 115.503 115.700 -0.054 0.000 2.733 159 S HA 0.611 5.081 4.470 0.000 0.000 0.294 159 S C 1.067 175.660 174.600 -0.011 0.000 1.149 159 S CA -0.155 58.034 58.200 -0.018 0.000 1.034 159 S CB 0.778 63.970 63.200 -0.013 0.000 1.015 159 S HN 1.143 nan 8.310 nan 0.000 0.486 160 A N 3.589 126.418 122.820 0.015 0.000 1.930 160 A HA -0.001 4.319 4.320 0.000 0.000 0.217 160 A C 2.173 179.774 177.584 0.028 0.000 1.175 160 A CA 2.127 54.183 52.037 0.032 0.000 0.627 160 A CB -1.309 17.724 19.000 0.056 0.000 0.815 160 A HN 1.010 nan 8.150 nan 0.000 0.443 161 T N -1.920 112.648 114.554 0.023 0.000 2.812 161 T HA -0.096 4.254 4.350 0.000 0.000 0.264 161 T C 1.777 176.486 174.700 0.015 0.000 1.042 161 T CA 1.643 63.755 62.100 0.021 0.000 1.140 161 T CB -0.176 68.703 68.868 0.018 0.000 0.870 161 T HN 0.455 nan 8.240 nan 0.000 0.445 162 K N 0.640 121.045 120.400 0.008 0.000 2.393 162 K HA 0.324 4.645 4.320 0.000 0.000 0.193 162 K C 1.639 178.239 176.600 0.000 0.000 1.026 162 K CA 0.628 56.917 56.287 0.004 0.000 1.064 162 K CB -0.314 32.186 32.500 0.000 0.000 0.833 162 K HN 0.530 nan 8.250 nan 0.000 0.521 163 G N 0.882 109.681 108.800 -0.002 0.000 2.205 163 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 163 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 163 G C 0.238 175.119 174.900 -0.031 0.000 0.980 163 G CA 0.703 45.798 45.100 -0.008 0.000 0.632 163 G HN 0.504 nan 8.290 nan 0.000 0.533 164 T N -1.541 112.993 114.554 -0.033 0.000 2.930 164 T HA 0.511 4.861 4.350 0.000 0.000 0.306 164 T C 1.885 176.534 174.700 -0.085 0.000 1.045 164 T CA 1.187 63.261 62.100 -0.043 0.000 1.134 164 T CB 1.450 70.301 68.868 -0.028 0.000 0.961 164 T HN 2.170 nan 8.240 nan 0.000 0.545 165 G N 1.849 110.595 108.800 -0.091 0.000 2.284 165 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 165 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 165 G C 0.825 175.554 174.900 -0.284 0.000 0.997 165 G CA 0.473 45.485 45.100 -0.145 0.000 0.621 165 G HN 0.739 nan 8.290 nan 0.000 0.534 166 L N 0.078 121.142 121.223 -0.264 0.000 2.046 166 L HA 0.013 4.353 4.340 0.000 0.000 0.208 166 L C 2.489 179.200 176.870 -0.266 0.000 1.077 166 L CA 1.910 56.550 54.840 -0.334 0.000 0.747 166 L CB -0.409 41.549 42.059 -0.168 0.000 0.896 166 L HN 0.301 nan 8.230 nan 0.000 0.432 167 D N -0.039 120.288 120.400 -0.122 0.000 2.144 167 D HA -0.228 4.412 4.640 0.000 0.000 0.200 167 D C 2.115 178.372 176.300 -0.071 0.000 0.978 167 D CA 1.075 55.073 54.000 -0.004 0.000 0.833 167 D CB 0.165 41.008 40.800 0.072 0.000 0.961 167 D HN 0.273 nan 8.370 nan 0.000 0.470 168 E N -0.249 119.855 120.200 -0.160 0.000 2.072 168 E HA -0.038 4.312 4.350 0.000 0.000 0.190 168 E C 0.880 177.164 176.600 -0.527 0.000 0.982 168 E CA 0.468 56.754 56.400 -0.191 0.000 0.803 168 E CB -0.072 29.561 29.700 -0.111 0.000 0.755 168 E HN 0.273 nan 8.360 nan 0.000 0.453 172 W N 2.026 123.279 121.300 -0.079 0.000 2.358 172 W HA -0.121 4.540 4.660 0.000 0.000 0.303 172 W C 1.871 178.410 176.519 0.033 0.000 1.208 172 W CA 2.062 59.418 57.345 0.020 0.000 1.274 172 W CB -0.102 29.441 29.460 0.139 0.000 1.138 172 W HN 0.297 nan 8.180 nan 0.000 0.515 173 L N 0.431 121.772 121.223 0.197 0.000 2.017 173 L HA -0.178 4.163 4.340 0.000 0.000 0.208 173 L C 2.212 179.019 176.870 -0.106 0.000 1.073 173 L CA 2.116 56.968 54.840 0.020 0.000 0.745 173 L CB -1.336 40.755 42.059 0.053 0.000 0.894 173 L HN -0.016 nan 8.230 nan 0.000 0.432 174 V N -0.299 119.609 119.914 -0.010 0.000 2.358 174 V HA -0.185 3.935 4.120 0.000 0.000 0.246 174 V C 2.642 178.721 176.094 -0.024 0.000 1.047 174 V CA 1.588 63.928 62.300 0.067 0.000 1.035 174 V CB -0.642 31.305 31.823 0.207 0.000 0.658 174 V HN 0.436 nan 8.190 nan 0.000 0.452 175 E N 0.237 120.385 120.200 -0.085 0.000 2.077 175 E HA -0.172 4.178 4.350 0.000 0.000 0.193 175 E C 2.330 178.798 176.600 -0.219 0.000 0.989 175 E CA 1.894 58.217 56.400 -0.128 0.000 0.800 175 E CB -0.624 29.002 29.700 -0.123 0.000 0.746 175 E HN 0.593 nan 8.360 nan 0.000 0.452 176 T N 1.937 116.237 114.554 -0.423 0.000 2.777 176 T HA -0.071 4.280 4.350 0.000 0.000 0.266 176 T C 2.190 176.761 174.700 -0.215 0.000 1.040 176 T CA 0.751 62.567 62.100 -0.473 0.000 1.141 176 T CB -0.250 68.029 68.868 -0.981 0.000 0.868 176 T HN 0.070 nan 8.240 nan 0.000 0.444 177 L N 0.550 121.693 121.223 -0.135 0.000 2.042 177 L HA -0.111 4.229 4.340 0.000 0.000 0.210 177 L C 2.701 179.619 176.870 0.078 0.000 1.076 177 L CA 1.374 56.217 54.840 0.004 0.000 0.749 177 L CB -0.474 41.615 42.059 0.049 0.000 0.893 177 L HN 0.184 nan 8.230 nan 0.000 0.432 178 K N -0.229 120.183 120.400 0.019 0.000 2.211 178 K HA -0.120 4.200 4.320 0.000 0.000 0.203 178 K C 2.167 178.811 176.600 0.073 0.000 1.050 178 K CA 1.604 57.924 56.287 0.054 0.000 0.945 178 K CB -0.130 32.372 32.500 0.003 0.000 0.732 178 K HN 0.389 nan 8.250 nan 0.000 0.451 179 S N 0.493 116.197 115.700 0.006 0.000 2.603 179 S HA 0.038 4.508 4.470 0.000 0.000 0.220 179 S C 0.647 175.242 174.600 -0.008 0.000 0.967 179 S CA -0.252 57.940 58.200 -0.014 0.000 0.920 179 S CB -0.026 63.138 63.200 -0.061 0.000 0.773 179 S HN 0.106 nan 8.310 nan 0.000 0.529 180 R N 2.622 123.132 120.500 0.017 0.000 2.623 180 R HA 0.095 4.435 4.340 0.000 0.000 0.271 180 R C 0.963 177.237 176.300 -0.043 0.000 1.043 180 R CA -0.012 56.083 56.100 -0.008 0.000 1.083 180 R CB 0.407 30.715 30.300 0.015 0.000 0.974 180 R HN 0.693 nan 8.270 nan 0.000 0.436 181 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 181 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 181 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 181 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 181 Q HN 0.000 nan 8.270 nan 0.000 0.481