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 1bgd_1_A DATA FIRST_RESID 10 DATA SEQUENCE LPQSFLLKCL EQMRKVQADG TALQETLcAT HQLcHPEELV LLGHALGIPQ DATA SEQUENCE PPLSScSSQA LQLMGcLRQL HSGLFLYQGL LQALAGISPE LAPTLDTLQL DATA SEQUENCE DTTDFAINIW QQMEDLGMAP XXXXXXXTMP AFTSAFQRRA GGVLVASNLQ DATA SEQUENCE SFLELAYRAL RHFA 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.911 176.870 0.069 0.000 1.165 10 L CA 0.000 54.852 54.840 0.019 0.000 0.813 10 L CB 0.000 42.134 42.059 0.125 0.000 0.961 11 P HA 0.113 nan 4.420 nan 0.000 0.268 11 P C 0.288 177.676 177.300 0.146 0.000 1.205 11 P CA -0.663 62.487 63.100 0.084 0.000 0.771 11 P CB 1.019 32.756 31.700 0.061 0.000 0.858 12 Q N 4.592 124.455 119.800 0.105 0.000 2.173 12 Q HA -0.477 nan 4.340 nan 0.000 0.208 12 Q C 1.969 178.037 176.000 0.114 0.000 0.989 12 Q CA 3.526 59.390 55.803 0.102 0.000 0.872 12 Q CB -0.541 28.237 28.738 0.066 0.000 0.909 12 Q HN 0.686 9.002 8.270 0.077 0.000 0.420 13 S N -2.525 113.243 115.700 0.113 0.000 2.423 13 S HA -0.243 nan 4.470 nan 0.000 0.231 13 S C 1.792 176.484 174.600 0.154 0.000 1.014 13 S CA 2.540 60.804 58.200 0.106 0.000 0.965 13 S CB -0.851 62.403 63.200 0.091 0.000 0.785 13 S HN 0.117 8.469 8.310 0.104 0.021 0.495 14 F N 4.321 124.303 119.950 0.053 0.000 2.128 14 F HA -0.187 nan 4.527 nan 0.000 0.295 14 F C 0.713 176.581 175.800 0.114 0.000 1.100 14 F CA 3.159 61.205 58.000 0.076 0.000 1.260 14 F CB 0.405 39.442 39.000 0.062 0.000 1.009 14 F HN -0.499 7.869 8.300 0.308 0.117 0.476 15 L N -0.972 120.334 121.223 0.139 0.000 2.042 15 L HA -0.341 nan 4.340 nan 0.000 0.210 15 L C 2.442 179.337 176.870 0.042 0.000 1.076 15 L CA 3.094 57.983 54.840 0.080 0.000 0.749 15 L CB -1.514 40.638 42.059 0.155 0.000 0.893 15 L HN -0.478 7.917 8.230 0.273 0.000 0.432 16 L N -0.933 120.314 121.223 0.039 0.000 2.056 16 L HA -0.389 nan 4.340 nan 0.000 0.207 16 L C 1.835 178.677 176.870 -0.046 0.000 1.078 16 L CA 3.510 58.357 54.840 0.012 0.000 0.749 16 L CB -0.530 41.546 42.059 0.027 0.000 0.901 16 L HN 0.362 8.633 8.230 0.068 0.000 0.433 17 K N -0.407 119.960 120.400 -0.055 0.000 2.097 17 K HA -0.337 nan 4.320 nan 0.000 0.205 17 K C 2.368 178.867 176.600 -0.167 0.000 1.050 17 K CA 3.508 59.747 56.287 -0.080 0.000 0.938 17 K CB -0.275 32.211 32.500 -0.023 0.000 0.718 17 K HN -0.154 7.973 8.250 -0.022 0.110 0.442 18 C N -0.313 118.836 119.300 -0.252 0.000 2.432 18 C HA -0.230 nan 4.460 nan 0.000 0.277 18 C C 2.107 176.876 174.990 -0.370 0.000 1.249 18 C CA 4.374 63.236 59.018 -0.260 0.000 1.725 18 C CB -1.874 25.740 27.740 -0.209 0.000 2.028 18 C HN 0.320 8.257 8.230 -0.310 0.106 0.477 19 L N 0.338 121.384 121.223 -0.294 0.000 1.989 19 L HA -0.453 nan 4.340 nan 0.000 0.211 19 L C 1.632 178.281 176.870 -0.369 0.000 1.071 19 L CA 3.731 58.306 54.840 -0.442 0.000 0.749 19 L CB -0.399 41.515 42.059 -0.242 0.000 0.890 19 L HN 0.315 8.349 8.230 -0.151 0.105 0.431 20 E N -2.513 117.538 120.200 -0.249 0.000 2.110 20 E HA -0.424 nan 4.350 nan 0.000 0.193 20 E C 2.402 178.848 176.600 -0.257 0.000 0.988 20 E CA 2.819 59.098 56.400 -0.203 0.000 0.804 20 E CB -0.869 28.754 29.700 -0.129 0.000 0.745 20 E HN -0.282 7.959 8.360 -0.198 0.000 0.458 21 Q N -0.613 118.979 119.800 -0.347 0.000 2.123 21 Q HA -0.210 nan 4.340 nan 0.000 0.199 21 Q C 2.477 178.121 176.000 -0.592 0.000 0.966 21 Q CA 2.666 58.217 55.803 -0.420 0.000 0.845 21 Q CB 0.354 28.827 28.738 -0.441 0.000 0.907 21 Q HN -0.299 7.671 8.270 -0.348 0.091 0.439 22 M N 0.384 119.505 119.600 -0.798 0.000 2.156 22 M HA -0.336 nan 4.480 nan 0.000 0.264 22 M C 1.711 177.789 176.300 -0.371 0.000 1.067 22 M CA 3.508 58.414 55.300 -0.656 0.000 1.131 22 M CB 0.148 32.372 32.600 -0.626 0.000 1.368 22 M HN 0.204 8.003 8.290 -0.817 0.000 0.416 23 R N -2.103 118.194 120.500 -0.339 0.000 2.148 23 R HA -0.279 nan 4.340 nan 0.000 0.227 23 R C 2.495 178.692 176.300 -0.172 0.000 1.103 23 R CA 2.370 58.332 56.100 -0.230 0.000 0.983 23 R CB -0.944 29.228 30.300 -0.213 0.000 0.874 23 R HN -0.072 7.961 8.270 -0.395 0.000 0.451 24 K N 0.813 121.106 120.400 -0.178 0.000 2.031 24 K HA -0.164 nan 4.320 nan 0.000 0.205 24 K C 2.108 178.642 176.600 -0.110 0.000 1.049 24 K CA 3.492 59.703 56.287 -0.125 0.000 0.939 24 K CB 0.013 32.445 32.500 -0.114 0.000 0.717 24 K HN -0.611 7.400 8.250 -0.224 0.104 0.438 25 V N -0.174 119.662 119.914 -0.130 0.000 2.407 25 V HA -0.436 nan 4.120 nan 0.000 0.248 25 V C 2.439 178.482 176.094 -0.085 0.000 1.055 25 V CA 4.068 66.316 62.300 -0.087 0.000 1.049 25 V CB -0.937 30.849 31.823 -0.063 0.000 0.662 25 V HN -0.209 7.871 8.190 -0.182 0.000 0.455 26 Q N -1.159 118.579 119.800 -0.104 0.000 2.079 26 Q HA -0.371 nan 4.340 nan 0.000 0.200 26 Q C 2.206 178.162 176.000 -0.072 0.000 0.974 26 Q CA 3.295 59.047 55.803 -0.085 0.000 0.840 26 Q CB -0.258 28.423 28.738 -0.096 0.000 0.898 26 Q HN 0.380 8.567 8.270 -0.137 0.000 0.430 27 A N 0.419 123.193 122.820 -0.076 0.000 1.873 27 A HA -0.333 nan 4.320 nan 0.000 0.215 27 A C 2.021 179.573 177.584 -0.053 0.000 1.186 27 A CA 3.224 55.224 52.037 -0.062 0.000 0.616 27 A CB -0.898 18.064 19.000 -0.063 0.000 0.823 27 A HN -0.263 7.739 8.150 -0.091 0.093 0.442 28 D N -1.918 118.450 120.400 -0.054 0.000 2.182 28 D HA -0.304 nan 4.640 nan 0.000 0.201 28 D C 2.718 178.991 176.300 -0.046 0.000 0.986 28 D CA 3.255 57.227 54.000 -0.045 0.000 0.847 28 D CB -0.430 40.345 40.800 -0.043 0.000 0.942 28 D HN 0.329 8.662 8.370 -0.061 0.000 0.467 29 G N -1.248 107.521 108.800 -0.052 0.000 2.408 29 G HA2 -0.209 nan 3.960 nan 0.000 0.215 29 G HA3 -0.209 nan 3.960 nan 0.000 0.215 29 G C 1.087 175.959 174.900 -0.047 0.000 1.156 29 G CA 1.875 46.944 45.100 -0.052 0.000 0.793 29 G HN -0.206 7.940 8.290 -0.057 0.110 0.535 30 T N 5.242 119.769 114.554 -0.046 0.000 2.867 30 T HA -0.259 nan 4.350 nan 0.000 0.268 30 T C 1.755 176.433 174.700 -0.037 0.000 1.057 30 T CA 5.002 67.077 62.100 -0.042 0.000 1.136 30 T CB -0.613 68.230 68.868 -0.041 0.000 0.874 30 T HN -0.200 8.011 8.240 -0.049 0.000 0.466 31 A N 2.085 124.883 122.820 -0.036 0.000 1.858 31 A HA -0.190 nan 4.320 nan 0.000 0.216 31 A C 1.500 179.066 177.584 -0.030 0.000 1.190 31 A CA 3.397 55.415 52.037 -0.030 0.000 0.617 31 A CB -1.050 17.933 19.000 -0.029 0.000 0.827 31 A HN -0.227 7.894 8.150 -0.039 0.005 0.443 32 L N -1.696 119.506 121.223 -0.036 0.000 2.012 32 L HA -0.440 nan 4.340 nan 0.000 0.210 32 L C 2.090 178.937 176.870 -0.038 0.000 1.073 32 L CA 3.456 58.272 54.840 -0.040 0.000 0.748 32 L CB -0.611 41.417 42.059 -0.050 0.000 0.891 32 L HN -0.549 7.658 8.230 -0.038 0.000 0.431 33 Q N -1.996 117.780 119.800 -0.040 0.000 2.079 33 Q HA -0.403 nan 4.340 nan 0.000 0.200 33 Q C 2.699 178.682 176.000 -0.028 0.000 0.974 33 Q CA 3.583 59.363 55.803 -0.039 0.000 0.840 33 Q CB -0.091 28.621 28.738 -0.044 0.000 0.898 33 Q HN -0.053 8.192 8.270 -0.042 0.000 0.430 34 E N -0.686 119.499 120.200 -0.025 0.000 2.150 34 E HA -0.316 nan 4.350 nan 0.000 0.193 34 E C 2.530 179.126 176.600 -0.006 0.000 0.985 34 E CA 3.117 59.506 56.400 -0.018 0.000 0.814 34 E CB -0.061 29.627 29.700 -0.020 0.000 0.752 34 E HN 0.118 8.461 8.360 -0.029 0.000 0.466 35 T N 3.456 118.008 114.554 -0.004 0.000 2.588 35 T HA -0.216 nan 4.350 nan 0.000 0.261 35 T C 2.029 176.750 174.700 0.036 0.000 1.069 35 T CA 5.127 67.233 62.100 0.010 0.000 1.172 35 T CB -0.389 68.483 68.868 0.005 0.000 0.863 35 T HN -0.297 7.936 8.240 -0.012 0.000 0.408 36 L N -0.480 120.765 121.223 0.036 0.000 2.351 36 L HA -0.366 nan 4.340 nan 0.000 0.220 36 L C 1.507 178.424 176.870 0.078 0.000 1.127 36 L CA 2.950 57.835 54.840 0.074 0.000 0.786 36 L CB -0.536 41.516 42.059 -0.011 0.000 0.914 36 L HN -0.255 7.978 8.230 0.006 0.000 0.443 37 c N -1.127 117.496 118.600 0.039 0.000 2.518 37 c HA -0.283 nan 4.570 nan 0.000 0.279 37 c C 1.725 175.839 174.090 0.040 0.000 1.279 37 c CA 2.740 59.093 56.329 0.041 0.000 1.703 37 c CB -1.745 40.775 42.510 0.016 0.000 2.072 37 c HN -0.333 7.882 8.230 0.018 0.026 0.487 38 A N 0.212 123.045 122.820 0.021 0.000 1.873 38 A HA -0.344 nan 4.320 nan 0.000 0.218 38 A C 2.223 179.795 177.584 -0.020 0.000 1.193 38 A CA 3.103 55.142 52.037 0.003 0.000 0.629 38 A CB -0.744 18.254 19.000 -0.004 0.000 0.826 38 A HN -0.259 7.901 8.150 0.017 0.000 0.447 39 T N -2.452 112.090 114.554 -0.020 0.000 2.951 39 T HA -0.101 nan 4.350 nan 0.000 0.268 39 T C 0.893 175.374 174.700 -0.365 0.000 1.073 39 T CA 2.925 64.939 62.100 -0.143 0.000 1.134 39 T CB 0.237 69.100 68.868 -0.009 0.000 0.884 39 T HN -0.053 8.198 8.240 0.019 0.000 0.479 40 H N -2.507 116.572 119.070 0.015 0.000 3.234 40 H HA 0.195 nan 4.556 nan 0.000 0.253 40 H C -1.159 174.196 175.328 0.044 0.000 1.171 40 H CA -0.575 55.492 56.048 0.033 0.000 0.990 40 H CB 0.815 30.592 29.762 0.025 0.000 2.344 40 H HN -0.494 7.848 8.280 0.103 0.000 0.713 41 Q N -5.039 114.829 119.800 0.113 0.000 2.348 41 Q HA -0.388 nan 4.340 nan 0.000 0.221 41 Q C -0.386 175.681 176.000 0.111 0.000 0.735 41 Q CA 1.876 57.738 55.803 0.098 0.000 1.351 41 Q CB -2.075 26.717 28.738 0.090 0.000 1.640 41 Q HN 0.167 8.482 8.270 0.076 0.000 0.667 42 L N -0.739 120.544 121.223 0.100 0.000 2.384 42 L HA -0.045 nan 4.340 nan 0.000 0.258 42 L C -0.516 176.389 176.870 0.057 0.000 1.266 42 L CA 0.137 55.014 54.840 0.062 0.000 1.162 42 L CB -1.538 40.518 42.059 -0.005 0.000 1.375 42 L HN -0.520 7.701 8.230 0.114 0.077 0.420 43 c N -0.357 118.311 118.600 0.114 0.000 3.183 43 c HA 0.194 nan 4.570 nan 0.000 0.285 43 c C -0.282 173.763 174.090 -0.074 0.000 1.313 43 c CA -1.477 54.882 56.329 0.051 0.000 1.711 43 c CB 0.440 43.006 42.510 0.095 0.000 2.135 43 c HN -0.257 8.036 8.230 0.172 0.040 0.651 44 H N 0.878 119.956 119.070 0.014 0.000 2.736 44 H HA 0.393 nan 4.556 nan 0.000 0.271 44 H C -1.094 174.243 175.328 0.015 0.000 1.184 44 H CA -2.667 53.390 56.048 0.016 0.000 1.378 44 H CB 0.869 30.644 29.762 0.020 0.000 1.428 44 H HN -0.366 8.041 8.280 0.211 0.000 0.500 45 P HA -0.154 nan 4.420 nan 0.000 0.223 45 P C 0.766 178.100 177.300 0.056 0.000 1.151 45 P CA 1.576 64.695 63.100 0.032 0.000 0.787 45 P CB 0.168 31.870 31.700 0.003 0.000 0.788 46 E N -1.448 118.795 120.200 0.071 0.000 2.219 46 E HA -0.260 nan 4.350 nan 0.000 0.198 46 E C 1.344 177.993 176.600 0.082 0.000 0.998 46 E CA 2.464 58.911 56.400 0.079 0.000 0.818 46 E CB -1.156 28.603 29.700 0.099 0.000 0.741 46 E HN 0.434 8.809 8.360 0.060 0.022 0.477 47 E N -2.254 118.005 120.200 0.099 0.000 2.230 47 E HA 0.003 nan 4.350 nan 0.000 0.192 47 E C 1.862 178.507 176.600 0.075 0.000 0.987 47 E CA 1.469 57.918 56.400 0.081 0.000 0.841 47 E CB 0.131 29.884 29.700 0.088 0.000 0.783 47 E HN -0.110 8.167 8.360 0.127 0.159 0.481 48 L N -0.689 120.577 121.223 0.073 0.000 2.599 48 L HA 0.014 nan 4.340 nan 0.000 0.230 48 L C 1.413 178.326 176.870 0.072 0.000 1.141 48 L CA -0.119 54.762 54.840 0.068 0.000 0.877 48 L CB -0.696 41.387 42.059 0.040 0.000 1.009 48 L HN -0.272 7.873 8.230 0.072 0.127 0.447 49 V N 1.748 121.704 119.914 0.070 0.000 2.287 49 V HA -0.436 nan 4.120 nan 0.000 0.248 49 V C 1.759 177.911 176.094 0.096 0.000 1.053 49 V CA 4.445 66.792 62.300 0.077 0.000 1.027 49 V CB -0.942 30.921 31.823 0.065 0.000 0.646 49 V HN -0.449 7.689 8.190 0.066 0.092 0.447 50 L N -1.192 120.076 121.223 0.074 0.000 2.046 50 L HA -0.272 nan 4.340 nan 0.000 0.208 50 L C 1.804 178.743 176.870 0.115 0.000 1.077 50 L CA 3.134 58.012 54.840 0.064 0.000 0.747 50 L CB -1.013 41.063 42.059 0.028 0.000 0.896 50 L HN -0.493 7.774 8.230 0.062 0.000 0.432 51 L N -1.545 119.744 121.223 0.109 0.000 2.093 51 L HA -0.223 nan 4.340 nan 0.000 0.208 51 L C 2.022 178.965 176.870 0.122 0.000 1.085 51 L CA 2.476 57.389 54.840 0.122 0.000 0.755 51 L CB -0.828 41.311 42.059 0.133 0.000 0.904 51 L HN -0.132 8.156 8.230 0.096 0.000 0.435 52 G N -1.870 106.998 108.800 0.113 0.000 2.446 52 G HA2 -0.511 nan 3.960 nan 0.000 0.217 52 G HA3 -0.511 nan 3.960 nan 0.000 0.217 52 G C 0.623 175.573 174.900 0.083 0.000 1.168 52 G CA 2.527 47.686 45.100 0.097 0.000 0.771 52 G HN 0.431 8.707 8.290 0.106 0.077 0.551 53 H N 3.154 122.240 119.070 0.027 0.000 2.352 53 H HA -0.359 nan 4.556 nan 0.000 0.299 53 H C 1.922 177.254 175.328 0.007 0.000 1.097 53 H CA 3.158 59.214 56.048 0.013 0.000 1.311 53 H CB 0.188 29.961 29.762 0.017 0.000 1.377 53 H HN -0.064 8.345 8.280 0.210 -0.003 0.504 54 A N -1.428 121.517 122.820 0.208 0.000 1.902 54 A HA -0.230 nan 4.320 nan 0.000 0.217 54 A C 1.391 178.995 177.584 0.033 0.000 1.181 54 A CA 2.245 54.361 52.037 0.130 0.000 0.623 54 A CB -0.031 19.037 19.000 0.114 0.000 0.818 54 A HN 0.026 8.115 8.150 0.212 0.189 0.443 55 L N -5.130 116.107 121.223 0.024 0.000 2.217 55 L HA -0.198 nan 4.340 nan 0.000 0.211 55 L C 0.440 177.234 176.870 -0.128 0.000 1.107 55 L CA 1.171 55.991 54.840 -0.034 0.000 0.783 55 L CB 0.576 42.656 42.059 0.035 0.000 0.919 55 L HN -0.099 7.956 8.230 0.059 0.210 0.442 56 G N -3.447 105.280 108.800 -0.122 0.000 2.215 56 G HA2 -0.344 nan 3.960 nan 0.000 0.198 56 G HA3 -0.344 nan 3.960 nan 0.000 0.198 56 G C -0.517 174.289 174.900 -0.157 0.000 1.047 56 G CA -0.369 44.631 45.100 -0.168 0.000 0.747 56 G HN -0.376 7.836 8.290 -0.088 0.025 0.495 57 I N 1.094 121.603 120.570 -0.102 0.000 2.291 57 I HA 0.110 nan 4.170 nan 0.000 0.292 57 I C -1.487 174.574 176.117 -0.093 0.000 1.064 57 I CA -2.473 58.788 61.300 -0.066 0.000 1.269 57 I CB 0.266 38.286 38.000 0.034 0.000 1.418 57 I HN -0.525 7.638 8.210 -0.079 0.000 0.485 58 P HA 0.036 nan 4.420 nan 0.000 0.273 58 P C -1.941 175.268 177.300 -0.151 0.000 1.250 58 P CA -0.364 62.648 63.100 -0.146 0.000 0.793 58 P CB 0.716 32.311 31.700 -0.175 0.000 1.011 59 Q N -0.331 119.404 119.800 -0.108 0.000 2.786 59 Q HA 0.202 nan 4.340 nan 0.000 0.240 59 Q C -2.489 173.495 176.000 -0.027 0.000 0.928 59 Q CA -2.072 53.691 55.803 -0.066 0.000 0.721 59 Q CB 1.054 29.799 28.738 0.012 0.000 1.318 59 Q HN 0.280 8.498 8.270 -0.086 0.000 0.474 60 P HA 0.063 nan 4.420 nan 0.000 0.257 60 P C -2.035 175.397 177.300 0.220 0.000 1.162 60 P CA -0.378 62.736 63.100 0.023 0.000 0.762 60 P CB -0.143 31.482 31.700 -0.126 0.000 0.753 61 P HA 0.063 nan 4.420 nan 0.000 0.276 61 P C -1.236 176.199 177.300 0.224 0.000 1.235 61 P CA -0.281 62.928 63.100 0.181 0.000 0.772 61 P CB 1.123 32.892 31.700 0.114 0.000 0.871 62 L N 3.088 124.419 121.223 0.180 0.000 3.030 62 L HA 0.291 nan 4.340 nan 0.000 0.252 62 L C 1.054 177.970 176.870 0.078 0.000 1.316 62 L CA -0.859 54.047 54.840 0.110 0.000 0.975 62 L CB -0.116 41.953 42.059 0.018 0.000 1.357 62 L HN 0.402 8.736 8.230 0.173 0.000 0.534 63 S N 2.141 117.892 115.700 0.084 0.000 2.355 63 S HA -0.347 nan 4.470 nan 0.000 0.222 63 S C 1.488 176.126 174.600 0.063 0.000 1.031 63 S CA 3.311 61.550 58.200 0.066 0.000 0.993 63 S CB -0.331 62.907 63.200 0.063 0.000 0.859 63 S HN 0.015 8.411 8.310 0.098 -0.028 0.453 64 S N 2.097 117.843 115.700 0.077 0.000 2.595 64 S HA -0.085 nan 4.470 nan 0.000 0.235 64 S C 0.713 175.381 174.600 0.114 0.000 0.974 64 S CA 2.749 61.004 58.200 0.091 0.000 0.942 64 S CB -0.432 62.825 63.200 0.096 0.000 0.766 64 S HN -0.100 8.521 8.310 0.082 -0.262 0.536 65 c N -1.718 116.931 118.600 0.082 0.000 2.906 65 c HA 0.260 nan 4.570 nan 0.000 0.274 65 c C -0.511 173.570 174.090 -0.015 0.000 1.257 65 c CA -1.426 54.935 56.329 0.054 0.000 1.695 65 c CB -0.972 41.556 42.510 0.031 0.000 1.958 65 c HN -0.516 7.562 8.230 0.068 0.192 0.619 66 S N 2.401 118.105 115.700 0.007 0.000 2.537 66 S HA 0.129 nan 4.470 nan 0.000 0.275 66 S C 1.453 176.043 174.600 -0.017 0.000 1.272 66 S CA -0.147 58.048 58.200 -0.009 0.000 1.050 66 S CB 1.771 64.979 63.200 0.013 0.000 0.961 66 S HN -0.295 7.840 8.310 0.033 0.195 0.496 67 S N 6.833 122.511 115.700 -0.037 0.000 2.401 67 S HA -0.415 nan 4.470 nan 0.000 0.236 67 S C 2.122 176.717 174.600 -0.008 0.000 1.058 67 S CA 3.168 61.346 58.200 -0.037 0.000 1.151 67 S CB -0.942 62.237 63.200 -0.035 0.000 1.049 67 S HN 0.859 9.143 8.310 -0.043 0.000 0.432 68 Q N 0.735 120.535 119.800 0.001 0.000 2.561 68 Q HA -0.087 nan 4.340 nan 0.000 0.217 68 Q C 0.372 176.385 176.000 0.021 0.000 0.980 68 Q CA 1.669 57.479 55.803 0.011 0.000 0.927 68 Q CB -0.578 28.166 28.738 0.011 0.000 0.980 68 Q HN 0.416 8.685 8.270 -0.002 0.000 0.525 69 A N -3.116 119.720 122.820 0.028 0.000 2.624 69 A HA 0.236 nan 4.320 nan 0.000 0.287 69 A C -1.094 176.530 177.584 0.067 0.000 1.087 69 A CA -0.799 51.264 52.037 0.043 0.000 0.964 69 A CB 1.410 20.436 19.000 0.043 0.000 1.231 69 A HN 0.003 7.980 8.150 0.022 0.186 0.551 70 L N 0.476 121.740 121.223 0.068 0.000 2.654 70 L HA -0.251 nan 4.340 nan 0.000 0.271 70 L C -0.884 176.119 176.870 0.222 0.000 1.169 70 L CA 1.066 55.988 54.840 0.137 0.000 0.947 70 L CB -0.704 41.391 42.059 0.061 0.000 1.232 70 L HN -0.548 7.599 8.230 0.040 0.107 0.486 71 Q N 5.116 125.068 119.800 0.253 0.000 2.275 71 Q HA 0.389 nan 4.340 nan 0.000 0.266 71 Q C -1.208 174.819 176.000 0.045 0.000 1.002 71 Q CA -1.104 54.782 55.803 0.138 0.000 0.761 71 Q CB 3.073 31.851 28.738 0.067 0.000 1.255 71 Q HN -0.138 8.290 8.270 0.262 0.000 0.446 72 L N 5.682 126.744 121.223 -0.268 0.000 2.013 72 L HA -0.436 nan 4.340 nan 0.000 0.212 72 L C 1.509 178.211 176.870 -0.280 0.000 1.073 72 L CA 3.630 58.073 54.840 -0.661 0.000 0.753 72 L CB -0.131 41.472 42.059 -0.760 0.000 0.890 72 L HN 0.601 8.695 8.230 -0.227 0.000 0.432 73 M N -3.179 116.321 119.600 -0.166 0.000 2.159 73 M HA -0.281 nan 4.480 nan 0.000 0.263 73 M C 1.925 178.209 176.300 -0.028 0.000 1.063 73 M CA 3.633 58.877 55.300 -0.094 0.000 1.110 73 M CB -0.683 31.875 32.600 -0.072 0.000 1.374 73 M HN 0.203 8.396 8.290 -0.161 0.000 0.411 74 G N -1.758 107.044 108.800 0.002 0.000 2.396 74 G HA2 -0.341 nan 3.960 nan 0.000 0.214 74 G HA3 -0.341 nan 3.960 nan 0.000 0.214 74 G C 0.388 175.336 174.900 0.080 0.000 1.166 74 G CA 1.739 46.866 45.100 0.046 0.000 0.793 74 G HN -0.312 7.836 8.290 -0.010 0.136 0.533 75 c N 3.255 121.921 118.600 0.110 0.000 2.432 75 c HA -0.225 nan 4.570 nan 0.000 0.277 75 c C 1.690 175.860 174.090 0.134 0.000 1.249 75 c CA 3.226 59.652 56.329 0.162 0.000 1.725 75 c CB -1.522 41.183 42.510 0.325 0.000 2.028 75 c HN 0.344 8.637 8.230 0.105 0.000 0.477 76 L N -1.368 119.911 121.223 0.092 0.000 2.046 76 L HA -0.474 nan 4.340 nan 0.000 0.208 76 L C 2.551 179.492 176.870 0.118 0.000 1.077 76 L CA 3.626 58.520 54.840 0.090 0.000 0.747 76 L CB -0.579 41.484 42.059 0.007 0.000 0.896 76 L HN 0.041 8.295 8.230 0.041 0.000 0.432 77 R N -1.932 118.625 120.500 0.095 0.000 2.148 77 R HA -0.298 nan 4.340 nan 0.000 0.223 77 R C 2.758 179.161 176.300 0.172 0.000 1.088 77 R CA 3.551 59.725 56.100 0.124 0.000 0.985 77 R CB -0.231 30.115 30.300 0.076 0.000 0.880 77 R HN -0.072 8.235 8.270 0.061 0.000 0.451 78 Q N 0.556 120.451 119.800 0.157 0.000 2.049 78 Q HA -0.255 nan 4.340 nan 0.000 0.198 78 Q C 2.380 178.538 176.000 0.263 0.000 0.971 78 Q CA 3.238 59.153 55.803 0.187 0.000 0.833 78 Q CB 0.052 28.888 28.738 0.163 0.000 0.896 78 Q HN -0.260 8.088 8.270 0.131 0.000 0.434 79 L N 0.544 121.897 121.223 0.216 0.000 1.990 79 L HA -0.450 nan 4.340 nan 0.000 0.213 79 L C 1.271 178.329 176.870 0.313 0.000 1.072 79 L CA 3.456 58.429 54.840 0.222 0.000 0.755 79 L CB -0.652 41.469 42.059 0.103 0.000 0.889 79 L HN 0.330 8.657 8.230 0.162 0.000 0.432 80 H N -1.378 117.791 119.070 0.164 0.000 2.321 80 H HA -0.324 nan 4.556 nan 0.000 0.300 80 H C 2.321 177.766 175.328 0.195 0.000 1.087 80 H CA 4.121 60.258 56.048 0.149 0.000 1.319 80 H CB 0.350 30.179 29.762 0.111 0.000 1.379 80 H HN 0.133 8.600 8.280 0.312 0.000 0.501 81 S N -1.159 114.623 115.700 0.137 0.000 2.399 81 S HA -0.313 nan 4.470 nan 0.000 0.231 81 S C 2.512 177.178 174.600 0.110 0.000 1.022 81 S CA 3.553 61.816 58.200 0.106 0.000 0.983 81 S CB -0.409 62.882 63.200 0.152 0.000 0.803 81 S HN -0.182 8.200 8.310 0.247 0.076 0.480 82 G N 2.878 111.782 108.800 0.173 0.000 2.404 82 G HA2 -0.230 nan 3.960 nan 0.000 0.215 82 G HA3 -0.230 nan 3.960 nan 0.000 0.215 82 G C 0.986 175.907 174.900 0.035 0.000 1.174 82 G CA 1.984 47.133 45.100 0.081 0.000 0.780 82 G HN 0.349 8.788 8.290 0.267 0.011 0.537 83 L N 1.735 123.065 121.223 0.178 0.000 2.083 83 L HA -0.204 nan 4.340 nan 0.000 0.209 83 L C 1.920 178.850 176.870 0.100 0.000 1.083 83 L CA 1.777 56.713 54.840 0.160 0.000 0.752 83 L CB -0.967 41.155 42.059 0.105 0.000 0.899 83 L HN -0.037 8.359 8.230 0.277 0.000 0.433 84 F N 0.064 119.900 119.950 -0.190 0.000 2.146 84 F HA -0.335 nan 4.527 nan 0.000 0.298 84 F C 1.816 177.546 175.800 -0.118 0.000 1.096 84 F CA 3.424 61.310 58.000 -0.189 0.000 1.275 84 F CB -0.100 38.724 39.000 -0.294 0.000 1.008 84 F HN -0.063 8.239 8.300 0.028 0.015 0.480 85 L N -0.607 120.494 121.223 -0.204 0.000 2.012 85 L HA -0.535 nan 4.340 nan 0.000 0.210 85 L C 1.517 178.190 176.870 -0.329 0.000 1.073 85 L CA 4.070 58.712 54.840 -0.332 0.000 0.748 85 L CB -0.158 41.701 42.059 -0.334 0.000 0.891 85 L HN -0.280 7.929 8.230 -0.035 0.000 0.431 86 Y N -2.514 117.657 120.300 -0.215 0.000 2.256 86 Y HA -0.550 nan 4.550 nan 0.000 0.288 86 Y C 2.368 178.182 175.900 -0.145 0.000 1.155 86 Y CA 4.072 62.068 58.100 -0.174 0.000 1.203 86 Y CB -0.716 37.638 38.460 -0.177 0.000 0.980 86 Y HN -0.104 8.091 8.280 -0.142 0.000 0.530 87 Q N -1.429 118.354 119.800 -0.028 0.000 2.096 87 Q HA -0.422 nan 4.340 nan 0.000 0.204 87 Q C 2.767 178.681 176.000 -0.143 0.000 0.982 87 Q CA 3.462 59.217 55.803 -0.080 0.000 0.850 87 Q CB -0.450 28.218 28.738 -0.117 0.000 0.901 87 Q HN 0.145 8.303 8.270 -0.035 0.091 0.422 88 G N -0.047 108.599 108.800 -0.258 0.000 2.404 88 G HA2 -0.275 nan 3.960 nan 0.000 0.215 88 G HA3 -0.275 nan 3.960 nan 0.000 0.215 88 G C 1.243 176.084 174.900 -0.098 0.000 1.174 88 G CA 1.743 46.713 45.100 -0.217 0.000 0.780 88 G HN -0.392 7.585 8.290 -0.348 0.105 0.537 89 L N 2.274 123.448 121.223 -0.081 0.000 2.013 89 L HA -0.316 nan 4.340 nan 0.000 0.212 89 L C 2.162 179.063 176.870 0.052 0.000 1.073 89 L CA 2.578 57.430 54.840 0.020 0.000 0.753 89 L CB -0.545 41.512 42.059 -0.004 0.000 0.890 89 L HN -0.124 8.021 8.230 -0.142 0.000 0.432 90 L N -3.418 117.817 121.223 0.021 0.000 2.083 90 L HA -0.486 nan 4.340 nan 0.000 0.209 90 L C 2.541 179.405 176.870 -0.010 0.000 1.083 90 L CA 2.792 57.633 54.840 0.000 0.000 0.752 90 L CB -0.611 41.451 42.059 0.005 0.000 0.899 90 L HN 0.049 8.291 8.230 0.020 0.000 0.433 91 Q N -0.807 118.985 119.800 -0.013 0.000 2.124 91 Q HA -0.299 nan 4.340 nan 0.000 0.202 91 Q C 2.490 178.500 176.000 0.016 0.000 0.977 91 Q CA 2.629 58.424 55.803 -0.012 0.000 0.850 91 Q CB -0.302 28.415 28.738 -0.035 0.000 0.901 91 Q HN -0.240 7.941 8.270 -0.027 0.073 0.429 92 A N 0.244 123.101 122.820 0.062 0.000 1.968 92 A HA -0.158 nan 4.320 nan 0.000 0.217 92 A C 1.788 179.489 177.584 0.195 0.000 1.169 92 A CA 2.622 54.755 52.037 0.159 0.000 0.638 92 A CB -0.774 18.381 19.000 0.258 0.000 0.812 92 A HN 0.080 8.140 8.150 0.053 0.122 0.446 93 L N -4.207 117.031 121.223 0.025 0.000 2.265 93 L HA -0.274 nan 4.340 nan 0.000 0.215 93 L C 0.416 177.227 176.870 -0.099 0.000 1.117 93 L CA 1.467 56.184 54.840 -0.204 0.000 0.782 93 L CB -0.397 41.492 42.059 -0.282 0.000 0.914 93 L HN -0.346 7.900 8.230 0.028 0.000 0.441 94 A N -3.077 119.723 122.820 -0.034 0.000 2.466 94 A HA -0.380 nan 4.320 nan 0.000 0.295 94 A C 0.710 178.271 177.584 -0.039 0.000 1.465 94 A CA 0.469 52.494 52.037 -0.020 0.000 0.744 94 A CB -2.198 16.805 19.000 0.005 0.000 1.098 94 A HN -0.472 7.537 8.150 -0.018 0.129 0.402 95 G N -2.999 105.771 108.800 -0.050 0.000 2.328 95 G HA2 -0.487 nan 3.960 nan 0.000 0.256 95 G HA3 -0.487 nan 3.960 nan 0.000 0.256 95 G C 0.588 175.445 174.900 -0.071 0.000 1.014 95 G CA 0.261 45.331 45.100 -0.050 0.000 0.620 95 G HN 0.273 8.533 8.290 -0.051 0.000 0.530 96 I N -1.757 118.754 120.570 -0.099 0.000 4.823 96 I HA -0.606 nan 4.170 nan 0.000 0.040 96 I C -1.661 174.403 176.117 -0.087 0.000 0.632 96 I CA 2.759 63.982 61.300 -0.128 0.000 0.503 96 I CB -0.580 37.330 38.000 -0.151 0.000 0.507 96 I HN 0.052 8.001 8.210 -0.097 0.203 0.153 97 S N -1.812 113.849 115.700 -0.065 0.000 2.564 97 S HA 0.476 nan 4.470 nan 0.000 0.274 97 S C -1.896 172.693 174.600 -0.018 0.000 1.124 97 S CA -1.987 56.193 58.200 -0.034 0.000 0.869 97 S CB 2.092 65.275 63.200 -0.028 0.000 1.105 97 S HN -0.649 7.599 8.310 -0.065 0.022 0.472 98 P HA -0.320 nan 4.420 nan 0.000 0.218 98 P C -0.027 177.272 177.300 -0.001 0.000 1.154 98 P CA 2.512 65.610 63.100 -0.003 0.000 0.872 98 P CB -0.001 31.701 31.700 0.003 0.000 0.790 99 E N -4.812 115.392 120.200 0.006 0.000 2.209 99 E HA -0.153 nan 4.350 nan 0.000 0.196 99 E C 1.080 177.682 176.600 0.002 0.000 0.993 99 E CA 1.720 58.126 56.400 0.010 0.000 0.819 99 E CB -0.960 28.758 29.700 0.029 0.000 0.745 99 E HN 0.214 8.566 8.360 0.012 0.015 0.477 100 L N -3.152 118.066 121.223 -0.008 0.000 2.575 100 L HA 0.222 nan 4.340 nan 0.000 0.228 100 L C 1.143 177.997 176.870 -0.028 0.000 1.075 100 L CA -0.304 54.523 54.840 -0.021 0.000 0.867 100 L CB 0.085 42.121 42.059 -0.039 0.000 1.097 100 L HN 0.014 8.075 8.230 -0.009 0.163 0.485 101 A N 0.652 123.456 122.820 -0.025 0.000 1.940 101 A HA -0.150 nan 4.320 nan 0.000 0.219 101 A C -1.357 176.215 177.584 -0.020 0.000 1.176 101 A CA 5.207 57.228 52.037 -0.026 0.000 0.631 101 A CB -2.796 16.192 19.000 -0.020 0.000 0.814 101 A HN -0.029 8.000 8.150 -0.021 0.108 0.446 102 P HA -0.249 nan 4.420 nan 0.000 0.216 102 P C 1.517 178.807 177.300 -0.016 0.000 1.153 102 P CA 3.141 66.233 63.100 -0.013 0.000 0.858 102 P CB -0.775 30.919 31.700 -0.010 0.000 0.789 103 T N 0.193 114.735 114.554 -0.020 0.000 2.915 103 T HA -0.136 nan 4.350 nan 0.000 0.269 103 T C 2.273 176.956 174.700 -0.027 0.000 1.071 103 T CA 4.412 66.498 62.100 -0.023 0.000 1.132 103 T CB -0.452 68.400 68.868 -0.026 0.000 0.878 103 T HN -0.358 7.870 8.240 -0.019 0.000 0.479 104 L N 1.243 122.448 121.223 -0.031 0.000 2.068 104 L HA -0.250 nan 4.340 nan 0.000 0.204 104 L C 1.168 178.024 176.870 -0.023 0.000 1.076 104 L CA 3.353 58.172 54.840 -0.035 0.000 0.753 104 L CB -0.483 41.548 42.059 -0.046 0.000 0.910 104 L HN -0.603 7.471 8.230 -0.030 0.138 0.439 105 D N -0.374 120.015 120.400 -0.018 0.000 2.116 105 D HA -0.371 nan 4.640 nan 0.000 0.193 105 D C 2.604 178.901 176.300 -0.005 0.000 0.998 105 D CA 3.781 57.775 54.000 -0.010 0.000 0.836 105 D CB -0.409 40.387 40.800 -0.008 0.000 0.951 105 D HN 0.447 8.805 8.370 -0.020 0.000 0.449 106 T N 2.990 117.539 114.554 -0.008 0.000 2.708 106 T HA -0.256 nan 4.350 nan 0.000 0.266 106 T C 2.087 176.784 174.700 -0.005 0.000 1.037 106 T CA 4.815 66.911 62.100 -0.007 0.000 1.146 106 T CB -0.363 68.497 68.868 -0.013 0.000 0.865 106 T HN -0.306 7.927 8.240 -0.012 0.000 0.435 107 L N 1.047 122.262 121.223 -0.012 0.000 2.127 107 L HA -0.440 nan 4.340 nan 0.000 0.211 107 L C 1.102 177.975 176.870 0.004 0.000 1.089 107 L CA 3.434 58.266 54.840 -0.012 0.000 0.757 107 L CB -0.412 41.632 42.059 -0.025 0.000 0.899 107 L HN -0.396 7.824 8.230 -0.017 0.000 0.434 108 Q N -0.457 119.346 119.800 0.005 0.000 2.049 108 Q HA -0.291 nan 4.340 nan 0.000 0.198 108 Q C 2.520 178.539 176.000 0.033 0.000 0.971 108 Q CA 3.471 59.284 55.803 0.016 0.000 0.833 108 Q CB -0.002 28.739 28.738 0.006 0.000 0.896 108 Q HN -0.069 8.087 8.270 -0.003 0.112 0.434 109 L N -0.139 121.100 121.223 0.027 0.000 2.012 109 L HA -0.483 nan 4.340 nan 0.000 0.210 109 L C 2.343 179.244 176.870 0.052 0.000 1.073 109 L CA 3.234 58.096 54.840 0.037 0.000 0.748 109 L CB -0.244 41.830 42.059 0.025 0.000 0.891 109 L HN 0.074 8.314 8.230 0.016 0.000 0.431 110 D N -2.345 118.079 120.400 0.041 0.000 2.224 110 D HA -0.152 nan 4.640 nan 0.000 0.205 110 D C 2.611 178.970 176.300 0.098 0.000 0.965 110 D CA 3.448 57.477 54.000 0.047 0.000 0.852 110 D CB -0.338 40.466 40.800 0.006 0.000 0.947 110 D HN 0.278 8.663 8.370 0.025 0.000 0.494 111 T N 3.094 117.709 114.554 0.102 0.000 2.857 111 T HA -0.075 nan 4.350 nan 0.000 0.266 111 T C 2.104 176.916 174.700 0.186 0.000 1.048 111 T CA 4.730 66.927 62.100 0.161 0.000 1.139 111 T CB -0.260 68.669 68.868 0.101 0.000 0.874 111 T HN -0.271 8.009 8.240 0.066 0.000 0.455 112 T N 4.669 119.305 114.554 0.138 0.000 2.788 112 T HA -0.303 nan 4.350 nan 0.000 0.268 112 T C 1.489 176.293 174.700 0.175 0.000 1.044 112 T CA 5.285 67.469 62.100 0.140 0.000 1.139 112 T CB -0.695 68.233 68.868 0.100 0.000 0.867 112 T HN -0.010 8.293 8.240 0.105 0.000 0.454 113 D N 1.923 122.428 120.400 0.176 0.000 2.144 113 D HA -0.190 nan 4.640 nan 0.000 0.200 113 D C 1.538 178.014 176.300 0.293 0.000 0.978 113 D CA 3.035 57.151 54.000 0.194 0.000 0.833 113 D CB -0.141 40.742 40.800 0.138 0.000 0.961 113 D HN -0.429 8.028 8.370 0.146 0.000 0.470 114 F N 0.644 120.656 119.950 0.103 0.000 2.186 114 F HA -0.252 nan 4.527 nan 0.000 0.299 114 F C 0.869 176.789 175.800 0.199 0.000 1.090 114 F CA 1.852 59.921 58.000 0.114 0.000 1.307 114 F CB -0.217 38.832 39.000 0.081 0.000 1.019 114 F HN -0.614 7.913 8.300 0.378 0.000 0.489 115 A N 0.142 123.075 122.820 0.189 0.000 1.929 115 A HA -0.264 nan 4.320 nan 0.000 0.216 115 A C 2.067 179.855 177.584 0.340 0.000 1.176 115 A CA 3.058 55.203 52.037 0.181 0.000 0.628 115 A CB -0.710 18.397 19.000 0.179 0.000 0.816 115 A HN -0.165 8.057 8.150 0.248 0.077 0.444 116 I N -1.205 119.562 120.570 0.328 0.000 2.194 116 I HA -0.711 nan 4.170 nan 0.000 0.246 116 I C 1.570 177.972 176.117 0.474 0.000 1.093 116 I CA 4.552 66.129 61.300 0.461 0.000 1.355 116 I CB -0.564 37.641 38.000 0.342 0.000 1.046 116 I HN 0.046 8.417 8.210 0.268 0.000 0.413 117 N N 0.110 119.014 118.700 0.340 0.000 2.120 117 N HA -0.321 nan 4.740 nan 0.000 0.188 117 N C 2.396 178.115 175.510 0.348 0.000 1.024 117 N CA 3.575 56.814 53.050 0.315 0.000 0.852 117 N CB 0.372 39.057 38.487 0.330 0.000 1.003 117 N HN -0.621 7.952 8.380 0.323 0.000 0.424 118 I N -0.845 119.905 120.570 0.299 0.000 2.226 118 I HA -0.373 nan 4.170 nan 0.000 0.245 118 I C 1.831 178.046 176.117 0.163 0.000 1.100 118 I CA 2.359 63.823 61.300 0.274 0.000 1.374 118 I CB -1.419 36.676 38.000 0.158 0.000 1.057 118 I HN -0.157 8.184 8.210 0.219 0.000 0.413 119 W N 0.434 121.710 121.300 -0.040 0.000 2.409 119 W HA -0.439 nan 4.660 nan 0.000 0.299 119 W C 1.464 177.914 176.519 -0.116 0.000 1.203 119 W CA 3.966 61.181 57.345 -0.215 0.000 1.298 119 W CB -0.194 29.078 29.460 -0.314 0.000 1.127 119 W HN -0.101 8.342 8.180 0.438 0.000 0.528 120 Q N -0.783 118.619 119.800 -0.662 0.000 2.077 120 Q HA -0.605 nan 4.340 nan 0.000 0.206 120 Q C 2.184 177.872 176.000 -0.520 0.000 0.989 120 Q CA 4.088 59.398 55.803 -0.820 0.000 0.853 120 Q CB -0.395 28.149 28.738 -0.324 0.000 0.907 120 Q HN 0.203 8.434 8.270 -0.064 0.000 0.418 121 Q N -0.510 119.104 119.800 -0.310 0.000 2.084 121 Q HA -0.277 nan 4.340 nan 0.000 0.202 121 Q C 2.493 178.266 176.000 -0.378 0.000 0.978 121 Q CA 2.717 58.296 55.803 -0.373 0.000 0.844 121 Q CB -0.472 27.901 28.738 -0.609 0.000 0.898 121 Q HN -0.381 7.796 8.270 -0.156 0.000 0.426 122 M N -0.679 118.721 119.600 -0.335 0.000 2.108 122 M HA -0.474 nan 4.480 nan 0.000 0.261 122 M C 2.270 178.400 176.300 -0.284 0.000 1.066 122 M CA 4.194 59.332 55.300 -0.271 0.000 1.107 122 M CB -0.175 32.305 32.600 -0.200 0.000 1.356 122 M HN -0.495 7.533 8.290 -0.306 0.079 0.406 123 E N -0.552 119.410 120.200 -0.397 0.000 2.051 123 E HA -0.380 nan 4.350 nan 0.000 0.192 123 E C 2.895 179.339 176.600 -0.261 0.000 0.991 123 E CA 3.116 59.312 56.400 -0.339 0.000 0.799 123 E CB -0.328 29.084 29.700 -0.481 0.000 0.748 123 E HN -0.197 7.828 8.360 -0.558 0.000 0.449 124 D N 0.102 120.333 120.400 -0.280 0.000 2.228 124 D HA -0.235 nan 4.640 nan 0.000 0.203 124 D C 1.686 177.877 176.300 -0.182 0.000 0.988 124 D CA 2.897 56.769 54.000 -0.212 0.000 0.864 124 D CB -0.266 40.404 40.800 -0.216 0.000 0.928 124 D HN -0.144 8.020 8.370 -0.344 0.000 0.469 125 L N -3.727 117.374 121.223 -0.202 0.000 2.628 125 L HA 0.164 nan 4.340 nan 0.000 0.229 125 L C 0.893 177.679 176.870 -0.140 0.000 1.137 125 L CA -0.174 54.563 54.840 -0.173 0.000 0.909 125 L CB 0.214 42.150 42.059 -0.204 0.000 1.137 125 L HN -0.547 7.404 8.230 -0.239 0.135 0.470 126 G N -0.011 108.708 108.800 -0.135 0.000 2.186 126 G HA2 -0.384 nan 3.960 nan 0.000 0.266 126 G HA3 -0.384 nan 3.960 nan 0.000 0.266 126 G C 0.067 174.910 174.900 -0.095 0.000 0.982 126 G CA 1.375 46.412 45.100 -0.104 0.000 0.670 126 G HN 0.199 8.198 8.290 -0.153 0.199 0.533 127 M N -4.439 115.093 119.600 -0.113 0.000 2.738 127 M HA 0.302 nan 4.480 nan 0.000 0.295 127 M C -1.498 174.754 176.300 -0.080 0.000 1.266 127 M CA -1.086 54.159 55.300 -0.091 0.000 0.985 127 M CB -0.595 31.944 32.600 -0.103 0.000 1.365 127 M HN -0.448 7.698 8.290 -0.140 0.060 0.492 128 A N 1.536 124.308 122.820 -0.081 0.000 2.287 128 A HA 0.453 nan 4.320 nan 0.000 0.273 128 A C -1.757 175.818 177.584 -0.015 0.000 1.091 128 A CA -1.924 50.087 52.037 -0.043 0.000 0.817 128 A CB -0.779 18.201 19.000 -0.032 0.000 1.069 128 A HN 0.130 8.143 8.150 -0.090 0.083 0.492 138 M N 4.891 124.415 119.600 -0.127 0.000 2.181 138 M HA 0.420 nan 4.480 nan 0.000 0.323 138 M C -1.994 174.182 176.300 -0.206 0.000 1.004 138 M CA -2.562 52.647 55.300 -0.153 0.000 0.941 138 M CB 1.073 33.598 32.600 -0.125 0.000 1.579 138 M HN 0.449 8.671 8.290 -0.113 0.000 0.427 139 P HA -0.060 nan 4.420 nan 0.000 0.264 139 P C -2.053 174.877 177.300 -0.616 0.000 1.173 139 P CA 0.198 62.986 63.100 -0.519 0.000 0.761 139 P CB 0.281 31.537 31.700 -0.740 0.000 0.794 140 A N 2.583 125.077 122.820 -0.544 0.000 2.273 140 A HA 0.322 nan 4.320 nan 0.000 0.315 140 A C -1.449 175.898 177.584 -0.396 0.000 1.256 140 A CA -0.735 51.091 52.037 -0.353 0.000 0.851 140 A CB 1.637 20.535 19.000 -0.170 0.000 1.172 140 A HN 0.286 8.150 8.150 -0.477 0.000 0.508 141 F N 1.976 121.912 119.950 -0.023 0.000 2.382 141 F HA 0.219 nan 4.527 nan 0.000 0.361 141 F C 0.345 176.141 175.800 -0.008 0.000 1.109 141 F CA -0.787 57.205 58.000 -0.014 0.000 1.031 141 F CB 0.776 39.761 39.000 -0.026 0.000 1.234 141 F HN 0.081 8.411 8.300 0.051 0.000 0.445 142 T N 0.554 115.201 114.554 0.155 0.000 3.023 142 T HA 0.233 nan 4.350 nan 0.000 0.249 142 T C 0.729 175.485 174.700 0.092 0.000 1.050 142 T CA 0.092 62.251 62.100 0.100 0.000 1.088 142 T CB 0.428 69.329 68.868 0.054 0.000 0.946 142 T HN 0.700 9.324 8.240 0.128 -0.307 0.480 143 S N 2.272 118.038 115.700 0.111 0.000 2.669 143 S HA 0.174 nan 4.470 nan 0.000 0.270 143 S C 0.654 175.309 174.600 0.091 0.000 1.225 143 S CA -1.105 57.155 58.200 0.101 0.000 0.991 143 S CB 2.400 65.674 63.200 0.124 0.000 0.987 143 S HN -0.632 7.980 8.310 0.136 -0.220 0.552 144 A N 1.802 124.666 122.820 0.073 0.000 2.016 144 A HA -0.090 nan 4.320 nan 0.000 0.217 144 A C 2.137 179.733 177.584 0.020 0.000 1.162 144 A CA 2.474 54.525 52.037 0.022 0.000 0.662 144 A CB -0.259 18.750 19.000 0.015 0.000 0.812 144 A HN 0.724 8.920 8.150 0.076 0.000 0.450 145 F N -0.345 119.581 119.950 -0.039 0.000 2.234 145 F HA -0.337 nan 4.527 nan 0.000 0.299 145 F C 1.349 177.133 175.800 -0.027 0.000 1.087 145 F CA 2.870 60.845 58.000 -0.043 0.000 1.340 145 F CB 0.272 39.268 39.000 -0.008 0.000 1.031 145 F HN -0.102 8.342 8.300 0.240 0.000 0.500 146 Q N -0.851 119.026 119.800 0.128 0.000 2.020 146 Q HA -0.428 nan 4.340 nan 0.000 0.202 146 Q C 2.438 178.385 176.000 -0.088 0.000 0.982 146 Q CA 3.826 59.694 55.803 0.108 0.000 0.838 146 Q CB -0.158 28.734 28.738 0.258 0.000 0.899 146 Q HN -0.396 7.917 8.270 0.215 0.086 0.423 147 R N -1.322 119.074 120.500 -0.172 0.000 2.096 147 R HA -0.335 nan 4.340 nan 0.000 0.235 147 R C 2.711 178.781 176.300 -0.384 0.000 1.127 147 R CA 3.522 59.370 56.100 -0.420 0.000 0.968 147 R CB -0.290 29.841 30.300 -0.283 0.000 0.861 147 R HN -0.444 7.797 8.270 -0.049 0.000 0.440 148 R N -1.061 119.234 120.500 -0.341 0.000 2.090 148 R HA -0.226 nan 4.340 nan 0.000 0.228 148 R C 2.226 178.298 176.300 -0.380 0.000 1.110 148 R CA 3.092 58.969 56.100 -0.371 0.000 0.973 148 R CB -0.144 29.891 30.300 -0.441 0.000 0.869 148 R HN -0.021 7.989 8.270 -0.297 0.083 0.440 149 A N -1.917 120.622 122.820 -0.469 0.000 2.021 149 A HA 0.086 nan 4.320 nan 0.000 0.216 149 A C 2.049 179.509 177.584 -0.207 0.000 1.163 149 A CA 2.279 54.099 52.037 -0.362 0.000 0.676 149 A CB -0.609 18.114 19.000 -0.462 0.000 0.818 149 A HN 0.031 7.842 8.150 -0.566 0.000 0.453 150 G N -1.386 107.278 108.800 -0.226 0.000 2.418 150 G HA2 -0.356 nan 3.960 nan 0.000 0.217 150 G HA3 -0.356 nan 3.960 nan 0.000 0.217 150 G C 0.890 175.657 174.900 -0.222 0.000 1.158 150 G CA 2.032 47.017 45.100 -0.192 0.000 0.771 150 G HN 0.499 8.516 8.290 -0.283 0.103 0.545 151 G N 0.440 109.067 108.800 -0.289 0.000 2.418 151 G HA2 -0.279 nan 3.960 nan 0.000 0.217 151 G HA3 -0.279 nan 3.960 nan 0.000 0.217 151 G C 1.197 176.021 174.900 -0.127 0.000 1.158 151 G CA 1.954 46.930 45.100 -0.207 0.000 0.771 151 G HN -0.043 8.032 8.290 -0.358 0.000 0.545 152 V N 2.829 122.671 119.914 -0.121 0.000 2.548 152 V HA -0.257 nan 4.120 nan 0.000 0.249 152 V C 1.712 177.780 176.094 -0.043 0.000 1.055 152 V CA 2.891 65.144 62.300 -0.078 0.000 1.065 152 V CB -0.629 31.146 31.823 -0.080 0.000 0.681 152 V HN -0.687 7.408 8.190 -0.158 0.000 0.462 153 L N -0.417 120.786 121.223 -0.033 0.000 1.988 153 L HA -0.417 nan 4.340 nan 0.000 0.207 153 L C 1.717 178.612 176.870 0.041 0.000 1.071 153 L CA 4.084 58.931 54.840 0.012 0.000 0.744 153 L CB -0.275 41.801 42.059 0.029 0.000 0.893 153 L HN -0.422 7.772 8.230 -0.060 0.000 0.433 154 V N -1.266 118.678 119.914 0.049 0.000 2.252 154 V HA -0.587 nan 4.120 nan 0.000 0.249 154 V C 1.749 177.875 176.094 0.053 0.000 1.056 154 V CA 4.579 66.949 62.300 0.117 0.000 1.022 154 V CB -1.180 30.698 31.823 0.092 0.000 0.641 154 V HN 0.090 8.291 8.190 0.017 0.000 0.445 155 A N -3.339 119.475 122.820 -0.011 0.000 1.948 155 A HA -0.346 nan 4.320 nan 0.000 0.220 155 A C 2.178 179.739 177.584 -0.038 0.000 1.177 155 A CA 3.551 55.562 52.037 -0.044 0.000 0.636 155 A CB -0.714 18.257 19.000 -0.049 0.000 0.815 155 A HN -0.091 8.045 8.150 -0.024 0.000 0.449 156 S N -2.586 113.107 115.700 -0.012 0.000 2.478 156 S HA -0.142 nan 4.470 nan 0.000 0.222 156 S C 2.002 176.618 174.600 0.026 0.000 1.008 156 S CA 2.786 60.985 58.200 -0.002 0.000 0.928 156 S CB 0.169 63.369 63.200 -0.000 0.000 0.781 156 S HN -0.510 7.699 8.310 -0.002 0.100 0.518 157 N N 4.461 123.195 118.700 0.057 0.000 2.080 157 N HA -0.191 nan 4.740 nan 0.000 0.189 157 N C 2.015 177.557 175.510 0.053 0.000 1.036 157 N CA 2.924 56.046 53.050 0.120 0.000 0.846 157 N CB -0.412 38.212 38.487 0.229 0.000 1.015 157 N HN 0.101 8.517 8.380 0.059 0.000 0.423 158 L N 0.091 121.198 121.223 -0.192 0.000 2.051 158 L HA -0.390 nan 4.340 nan 0.000 0.214 158 L C 1.579 178.389 176.870 -0.099 0.000 1.076 158 L CA 3.542 58.093 54.840 -0.481 0.000 0.758 158 L CB -0.434 41.288 42.059 -0.562 0.000 0.890 158 L HN 0.332 8.485 8.230 -0.127 0.000 0.433 159 Q N -2.125 117.647 119.800 -0.047 0.000 2.020 159 Q HA -0.451 nan 4.340 nan 0.000 0.202 159 Q C 2.463 178.495 176.000 0.052 0.000 0.982 159 Q CA 3.661 59.463 55.803 -0.002 0.000 0.838 159 Q CB -0.270 28.458 28.738 -0.016 0.000 0.899 159 Q HN -0.516 7.715 8.270 -0.064 0.000 0.423 160 S N 0.599 116.345 115.700 0.077 0.000 2.368 160 S HA -0.309 nan 4.470 nan 0.000 0.225 160 S C 1.884 176.577 174.600 0.156 0.000 1.030 160 S CA 3.695 61.955 58.200 0.100 0.000 0.999 160 S CB -0.255 63.007 63.200 0.103 0.000 0.844 160 S HN -0.635 7.714 8.310 0.065 0.000 0.459 161 F N 3.169 123.143 119.950 0.040 0.000 2.091 161 F HA -0.410 nan 4.527 nan 0.000 0.299 161 F C 1.033 176.885 175.800 0.086 0.000 1.103 161 F CA 3.537 61.583 58.000 0.076 0.000 1.228 161 F CB 0.185 39.237 39.000 0.087 0.000 0.984 161 F HN -0.041 8.433 8.300 0.290 0.000 0.477 162 L N -1.522 119.811 121.223 0.183 0.000 1.994 162 L HA -0.398 nan 4.340 nan 0.000 0.208 162 L C 2.153 179.062 176.870 0.064 0.000 1.071 162 L CA 3.205 58.111 54.840 0.110 0.000 0.745 162 L CB -0.926 41.218 42.059 0.140 0.000 0.892 162 L HN -0.148 8.243 8.230 0.268 0.000 0.431 163 E N -1.595 118.641 120.200 0.061 0.000 2.233 163 E HA -0.411 nan 4.350 nan 0.000 0.199 163 E C 3.097 179.737 176.600 0.067 0.000 1.004 163 E CA 2.958 59.402 56.400 0.074 0.000 0.819 163 E CB -0.490 29.241 29.700 0.052 0.000 0.738 163 E HN -0.442 7.953 8.360 0.059 0.000 0.478 164 L N -0.437 120.795 121.223 0.016 0.000 2.049 164 L HA -0.234 nan 4.340 nan 0.000 0.203 164 L C 1.281 178.125 176.870 -0.044 0.000 1.074 164 L CA 2.931 57.757 54.840 -0.023 0.000 0.749 164 L CB -0.309 41.723 42.059 -0.045 0.000 0.907 164 L HN -0.347 7.759 8.230 0.012 0.131 0.439 165 A N -0.902 121.860 122.820 -0.097 0.000 1.978 165 A HA -0.353 nan 4.320 nan 0.000 0.220 165 A C 1.936 179.578 177.584 0.096 0.000 1.170 165 A CA 3.021 55.030 52.037 -0.046 0.000 0.636 165 A CB -0.958 17.975 19.000 -0.111 0.000 0.810 165 A HN -0.217 7.823 8.150 -0.183 0.000 0.448 166 Y N 0.409 120.704 120.300 -0.008 0.000 2.220 166 Y HA -0.425 nan 4.550 nan 0.000 0.291 166 Y C 1.615 177.505 175.900 -0.018 0.000 1.129 166 Y CA 2.731 60.836 58.100 0.008 0.000 1.161 166 Y CB 0.158 38.612 38.460 -0.010 0.000 0.997 166 Y HN 0.164 8.546 8.280 0.201 0.018 0.522 167 R N -1.825 118.612 120.500 -0.106 0.000 2.092 167 R HA -0.322 nan 4.340 nan 0.000 0.231 167 R C 1.925 178.076 176.300 -0.248 0.000 1.119 167 R CA 2.384 58.361 56.100 -0.206 0.000 0.970 167 R CB -1.362 28.877 30.300 -0.102 0.000 0.864 167 R HN -0.504 7.778 8.270 0.021 0.000 0.440 168 A N -0.750 121.947 122.820 -0.206 0.000 1.845 168 A HA -0.228 nan 4.320 nan 0.000 0.215 168 A C 2.291 179.644 177.584 -0.386 0.000 1.195 168 A CA 2.584 54.422 52.037 -0.332 0.000 0.616 168 A CB -0.494 18.395 19.000 -0.186 0.000 0.832 168 A HN -0.409 7.660 8.150 -0.127 0.005 0.443 169 L N -2.335 118.857 121.223 -0.052 0.000 2.012 169 L HA -0.354 nan 4.340 nan 0.000 0.210 169 L C 2.952 179.836 176.870 0.024 0.000 1.073 169 L CA 2.850 57.798 54.840 0.181 0.000 0.748 169 L CB -0.783 41.428 42.059 0.254 0.000 0.891 169 L HN 0.031 8.152 8.230 -0.004 0.107 0.431 170 R N -1.613 118.742 120.500 -0.242 0.000 2.127 170 R HA -0.355 nan 4.340 nan 0.000 0.238 170 R C 1.560 177.770 176.300 -0.149 0.000 1.134 170 R CA 2.882 58.824 56.100 -0.263 0.000 0.975 170 R CB -0.185 29.822 30.300 -0.488 0.000 0.865 170 R HN 0.236 8.269 8.270 -0.395 0.000 0.447 171 H N -3.974 114.974 119.070 -0.204 0.000 2.548 171 H HA 0.051 nan 4.556 nan 0.000 0.268 171 H C 0.709 175.982 175.328 -0.092 0.000 0.975 171 H CA 0.588 56.523 56.048 -0.188 0.000 1.195 171 H CB 0.483 30.068 29.762 -0.296 0.000 1.397 171 H HN -0.504 7.478 8.280 -0.279 0.131 0.572 172 F N 2.264 122.200 119.950 -0.023 0.000 2.752 172 F HA 0.026 nan 4.527 nan 0.000 0.332 172 F C -1.177 174.626 175.800 0.004 0.000 1.188 172 F CA -1.695 56.303 58.000 -0.003 0.000 1.296 172 F CB -2.181 36.827 39.000 0.013 0.000 1.526 172 F HN -0.008 8.133 8.300 0.042 0.183 0.576 173 A N 0.000 122.909 122.820 0.149 0.000 2.254 173 A HA 0.000 nan 4.320 nan 0.000 0.244 173 A CA 0.000 52.087 52.037 0.084 0.000 0.836 173 A CB 0.000 19.043 19.000 0.072 0.000 0.831 173 A HN 0.000 8.147 8.150 0.121 0.076 0.486