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 3i1q_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 1.703 122.904 121.223 -0.038 0.000 3.992 2 L HA 0.375 4.715 4.340 0.000 0.000 0.266 2 L C -0.348 176.492 176.870 -0.048 0.000 1.014 2 L CA 0.019 54.827 54.840 -0.054 0.000 1.217 2 L CB 0.985 43.021 42.059 -0.039 0.000 1.997 2 L HN 0.109 nan 8.230 nan 0.000 0.604 3 S N 1.606 117.270 115.700 -0.061 0.000 2.784 3 S HA 0.027 4.498 4.470 0.000 0.000 0.322 3 S C 1.690 176.271 174.600 -0.031 0.000 1.234 3 S CA 0.687 58.860 58.200 -0.046 0.000 1.064 3 S CB 0.304 63.474 63.200 -0.051 0.000 0.787 3 S HN 1.011 nan 8.310 nan 0.000 0.506 4 T N 2.378 116.918 114.554 -0.023 0.000 2.778 4 T HA -0.239 4.111 4.350 0.000 0.000 0.269 4 T C 1.468 176.161 174.700 -0.012 0.000 1.050 4 T CA 1.581 63.671 62.100 -0.016 0.000 1.137 4 T CB -0.521 68.340 68.868 -0.013 0.000 0.860 4 T HN 0.910 nan 8.240 nan 0.000 0.468 5 E N 1.669 121.861 120.200 -0.014 0.000 2.158 5 E HA 0.116 4.467 4.350 0.000 0.000 0.191 5 E C 2.428 179.023 176.600 -0.008 0.000 0.982 5 E CA 0.732 57.126 56.400 -0.009 0.000 0.823 5 E CB -0.494 29.200 29.700 -0.010 0.000 0.766 5 E HN 0.631 nan 8.360 nan 0.000 0.468 6 A N 2.123 124.933 122.820 -0.017 0.000 1.854 6 A HA -0.165 4.155 4.320 0.000 0.000 0.214 6 A C 2.606 180.185 177.584 -0.009 0.000 1.192 6 A CA 2.270 54.297 52.037 -0.017 0.000 0.611 6 A CB -1.365 17.613 19.000 -0.037 0.000 0.832 6 A HN 0.487 nan 8.150 nan 0.000 0.442 7 T N -1.346 113.199 114.554 -0.014 0.000 2.699 7 T HA -0.134 4.217 4.350 0.000 0.000 0.268 7 T C 1.935 176.638 174.700 0.004 0.000 1.036 7 T CA 2.161 64.255 62.100 -0.010 0.000 1.147 7 T CB -0.807 68.053 68.868 -0.014 0.000 0.862 7 T HN 0.645 nan 8.240 nan 0.000 0.446 8 A N 2.392 125.216 122.820 0.006 0.000 1.865 8 A HA -0.115 4.205 4.320 0.000 0.000 0.217 8 A C 2.436 180.036 177.584 0.028 0.000 1.191 8 A CA 1.997 54.043 52.037 0.015 0.000 0.623 8 A CB -0.763 18.243 19.000 0.009 0.000 0.826 8 A HN 0.638 nan 8.150 nan 0.000 0.444 9 K N -0.331 120.085 120.400 0.026 0.000 2.059 9 K HA -0.206 4.114 4.320 0.000 0.000 0.212 9 K C 1.805 178.448 176.600 0.071 0.000 1.050 9 K CA 1.943 58.253 56.287 0.038 0.000 0.927 9 K CB -0.616 31.902 32.500 0.030 0.000 0.714 9 K HN 0.615 nan 8.250 nan 0.000 0.447 10 I N 0.816 121.431 120.570 0.076 0.000 2.163 10 I HA -0.300 3.870 4.170 0.000 0.000 0.243 10 I C 2.294 178.511 176.117 0.166 0.000 1.085 10 I CA 1.167 62.546 61.300 0.131 0.000 1.347 10 I CB -0.647 37.376 38.000 0.039 0.000 1.044 10 I HN -0.053 nan 8.210 nan 0.000 0.408 11 V N 0.185 120.154 119.914 0.092 0.000 2.255 11 V HA -0.273 3.847 4.120 0.000 0.000 0.247 11 V C 2.030 178.185 176.094 0.101 0.000 1.051 11 V CA 2.175 64.528 62.300 0.089 0.000 1.018 11 V CB -0.796 31.056 31.823 0.049 0.000 0.641 11 V HN 0.378 nan 8.190 nan 0.000 0.445 12 S N -0.637 115.107 115.700 0.074 0.000 2.881 12 S HA 0.028 4.498 4.470 0.000 0.000 0.228 12 S C 1.218 175.849 174.600 0.052 0.000 0.965 12 S CA 0.445 58.676 58.200 0.052 0.000 0.998 12 S CB -0.400 62.820 63.200 0.033 0.000 0.795 12 S HN 0.710 nan 8.310 nan 0.000 0.518 13 E N -1.451 118.808 120.200 0.097 0.000 2.535 13 E HA 0.199 4.549 4.350 0.000 0.000 0.216 13 E C 0.309 176.872 176.600 -0.061 0.000 0.845 13 E CA 0.199 56.623 56.400 0.040 0.000 1.306 13 E CB 0.345 30.108 29.700 0.106 0.000 1.291 13 E HN 0.429 nan 8.360 nan 0.000 0.635 14 F N 0.751 120.706 119.950 0.008 0.000 2.619 14 F HA 0.280 4.807 4.527 0.000 0.000 0.281 14 F C 1.550 177.358 175.800 0.015 0.000 1.065 14 F CA 0.150 58.157 58.000 0.011 0.000 1.304 14 F CB 0.230 39.238 39.000 0.014 0.000 1.059 14 F HN -0.081 nan 8.300 nan 0.000 0.648 15 G N -0.004 108.911 108.800 0.192 0.000 2.684 15 G HA2 0.164 4.124 3.960 0.000 0.000 0.255 15 G HA3 0.164 4.124 3.960 0.000 0.000 0.255 15 G C 0.570 175.512 174.900 0.070 0.000 1.219 15 G CA -0.403 44.766 45.100 0.115 0.000 0.901 15 G HN 0.125 nan 8.290 nan 0.000 0.548 16 R N 0.214 120.747 120.500 0.055 0.000 2.316 16 R HA 0.161 4.501 4.340 0.000 0.000 0.202 16 R C 0.093 176.409 176.300 0.027 0.000 1.029 16 R CA 1.198 57.320 56.100 0.036 0.000 1.018 16 R CB -0.088 30.233 30.300 0.034 0.000 0.888 16 R HN 0.780 nan 8.270 nan 0.000 0.471 17 D N -2.964 117.456 120.400 0.032 0.000 3.064 17 D HA 0.049 4.689 4.640 0.000 0.000 0.288 17 D C -1.174 175.144 176.300 0.029 0.000 1.140 17 D CA -0.588 53.427 54.000 0.025 0.000 0.725 17 D CB 0.002 40.813 40.800 0.018 0.000 1.295 17 D HN -0.078 nan 8.370 nan 0.000 0.448 18 A N 0.524 123.358 122.820 0.024 0.000 2.520 18 A HA 0.418 4.739 4.320 0.000 0.000 0.235 18 A C 0.882 178.478 177.584 0.021 0.000 1.065 18 A CA 1.110 53.162 52.037 0.024 0.000 0.764 18 A CB -0.502 18.509 19.000 0.018 0.000 1.002 18 A HN 0.810 nan 8.150 nan 0.000 0.502 19 N N -0.890 117.822 118.700 0.020 0.000 2.920 19 N HA -0.173 4.567 4.740 0.000 0.000 0.199 19 N C -0.053 175.469 175.510 0.020 0.000 0.997 19 N CA 1.787 54.847 53.050 0.017 0.000 1.034 19 N CB -1.350 37.145 38.487 0.014 0.000 0.977 19 N HN 0.863 nan 8.380 nan 0.000 0.579 20 D N 0.367 120.783 120.400 0.026 0.000 2.767 20 D HA 0.175 4.815 4.640 0.000 0.000 0.231 20 D C 1.141 177.461 176.300 0.034 0.000 1.105 20 D CA 0.701 54.719 54.000 0.030 0.000 1.024 20 D CB -0.027 40.795 40.800 0.037 0.000 1.123 20 D HN 0.346 nan 8.370 nan 0.000 0.470 21 T N -0.810 113.758 114.554 0.024 0.000 3.085 21 T HA 0.025 4.375 4.350 0.000 0.000 0.263 21 T C 1.762 176.471 174.700 0.015 0.000 1.127 21 T CA 1.116 63.227 62.100 0.019 0.000 1.103 21 T CB 0.012 68.886 68.868 0.010 0.000 0.921 21 T HN 0.320 nan 8.240 nan 0.000 0.510 22 G N 0.294 109.105 108.800 0.017 0.000 2.539 22 G HA2 0.127 4.087 3.960 0.000 0.000 0.215 22 G HA3 0.127 4.087 3.960 0.000 0.000 0.215 22 G C 0.728 175.642 174.900 0.023 0.000 1.141 22 G CA 0.122 45.229 45.100 0.012 0.000 0.806 22 G HN 0.524 nan 8.290 nan 0.000 0.533 23 S N 0.233 115.958 115.700 0.041 0.000 2.558 23 S HA 0.139 4.609 4.470 0.000 0.000 0.291 23 S C 1.914 176.554 174.600 0.067 0.000 1.306 23 S CA 0.396 58.634 58.200 0.063 0.000 1.056 23 S CB 0.665 63.911 63.200 0.076 0.000 0.836 23 S HN 0.276 nan 8.310 nan 0.000 0.504 24 T N 4.700 119.310 114.554 0.093 0.000 2.684 24 T HA -0.144 4.206 4.350 0.000 0.000 0.267 24 T C 1.517 176.268 174.700 0.084 0.000 1.036 24 T CA 1.996 64.155 62.100 0.098 0.000 1.148 24 T CB -0.505 68.471 68.868 0.179 0.000 0.863 24 T HN 0.723 nan 8.240 nan 0.000 0.436 25 E N 0.609 120.881 120.200 0.120 0.000 2.187 25 E HA -0.119 4.232 4.350 0.000 0.000 0.199 25 E C 2.179 178.820 176.600 0.068 0.000 1.004 25 E CA 0.835 57.328 56.400 0.155 0.000 0.813 25 E CB -0.626 29.219 29.700 0.243 0.000 0.736 25 E HN 0.357 nan 8.360 nan 0.000 0.468 26 V N 0.716 120.666 119.914 0.060 0.000 2.221 26 V HA -0.297 3.823 4.120 0.000 0.000 0.240 26 V C 2.201 178.235 176.094 -0.099 0.000 1.041 26 V CA 1.999 64.293 62.300 -0.010 0.000 0.991 26 V CB -0.941 30.905 31.823 0.038 0.000 0.634 26 V HN 0.242 nan 8.190 nan 0.000 0.450 27 Q N 0.068 119.841 119.800 -0.044 0.000 2.118 27 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 27 Q C 2.328 178.280 176.000 -0.080 0.000 0.998 27 Q CA 2.367 58.140 55.803 -0.050 0.000 0.872 27 Q CB -0.780 27.944 28.738 -0.023 0.000 0.925 27 Q HN 0.580 nan 8.270 nan 0.000 0.414 28 V N 1.216 121.080 119.914 -0.082 0.000 2.255 28 V HA -0.320 3.801 4.120 0.000 0.000 0.247 28 V C 2.394 178.379 176.094 -0.182 0.000 1.051 28 V CA 2.013 64.259 62.300 -0.091 0.000 1.018 28 V CB -1.196 30.597 31.823 -0.050 0.000 0.641 28 V HN 0.466 nan 8.190 nan 0.000 0.445 29 A N -0.459 122.134 122.820 -0.379 0.000 1.933 29 A HA -0.155 4.165 4.320 0.000 0.000 0.218 29 A C 2.232 179.638 177.584 -0.297 0.000 1.175 29 A CA 1.843 53.550 52.037 -0.551 0.000 0.628 29 A CB -0.557 17.605 19.000 -1.397 0.000 0.814 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 L N -0.865 120.227 121.223 -0.219 0.000 2.056 30 L HA -0.173 4.167 4.340 0.000 0.000 0.207 30 L C 2.585 179.413 176.870 -0.071 0.000 1.078 30 L CA 1.042 55.812 54.840 -0.116 0.000 0.749 30 L CB -0.487 41.523 42.059 -0.081 0.000 0.901 30 L HN 0.380 nan 8.230 nan 0.000 0.433 31 L N -1.045 120.140 121.223 -0.064 0.000 1.988 31 L HA -0.200 4.140 4.340 0.000 0.000 0.207 31 L C 2.648 179.506 176.870 -0.020 0.000 1.071 31 L CA 1.694 56.517 54.840 -0.028 0.000 0.744 31 L CB -0.978 41.069 42.059 -0.021 0.000 0.893 31 L HN 0.217 nan 8.230 nan 0.000 0.433 32 T N 0.159 114.688 114.554 -0.042 0.000 2.680 32 T HA -0.318 4.032 4.350 0.000 0.000 0.268 32 T C 1.917 176.613 174.700 -0.006 0.000 1.033 32 T CA 1.465 63.550 62.100 -0.025 0.000 1.152 32 T CB -0.478 68.357 68.868 -0.056 0.000 0.859 32 T HN 0.489 nan 8.240 nan 0.000 0.452 33 A N 1.693 124.495 122.820 -0.030 0.000 1.859 33 A HA -0.276 4.044 4.320 0.000 0.000 0.218 33 A C 2.348 179.958 177.584 0.043 0.000 1.242 33 A CA 1.967 54.001 52.037 -0.005 0.000 0.661 33 A CB -0.966 18.015 19.000 -0.032 0.000 0.842 33 A HN 0.367 nan 8.150 nan 0.000 0.455 34 Q N -0.592 119.234 119.800 0.044 0.000 2.002 34 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 34 Q C 2.228 178.300 176.000 0.121 0.000 0.988 34 Q CA 1.705 57.568 55.803 0.099 0.000 0.843 34 Q CB -0.575 28.205 28.738 0.071 0.000 0.908 34 Q HN 0.749 nan 8.270 nan 0.000 0.420 35 I N 1.140 121.760 120.570 0.083 0.000 2.121 35 I HA -0.426 3.744 4.170 0.000 0.000 0.243 35 I C 1.877 178.051 176.117 0.096 0.000 1.047 35 I CA 1.764 63.116 61.300 0.086 0.000 1.308 35 I CB -0.441 37.592 38.000 0.054 0.000 1.015 35 I HN 0.390 nan 8.210 nan 0.000 0.410 36 N N -1.210 117.542 118.700 0.087 0.000 2.244 36 N HA -0.233 4.507 4.740 0.000 0.000 0.183 36 N C 1.916 177.495 175.510 0.115 0.000 1.016 36 N CA 0.790 53.892 53.050 0.088 0.000 0.866 36 N CB -0.176 38.355 38.487 0.073 0.000 0.980 36 N HN 0.530 nan 8.380 nan 0.000 0.430 37 H N 1.150 120.243 119.070 0.039 0.000 2.384 37 H HA 0.060 4.616 4.556 0.000 0.000 0.300 37 H C 1.965 177.318 175.328 0.042 0.000 1.057 37 H CA 0.435 56.501 56.048 0.031 0.000 1.370 37 H CB 0.155 29.923 29.762 0.009 0.000 1.417 37 H HN 0.039 nan 8.280 nan 0.000 0.527 38 L N 1.731 122.904 121.223 -0.084 0.000 2.197 38 L HA -0.226 4.114 4.340 0.000 0.000 0.215 38 L C 2.664 179.511 176.870 -0.039 0.000 1.095 38 L CA 1.442 56.215 54.840 -0.112 0.000 0.764 38 L CB -1.501 40.658 42.059 0.167 0.000 0.897 38 L HN 0.391 nan 8.230 nan 0.000 0.436 39 Q N 0.265 120.094 119.800 0.049 0.000 2.012 39 Q HA -0.213 4.128 4.340 0.000 0.000 0.211 39 Q C 2.163 178.184 176.000 0.034 0.000 1.009 39 Q CA 2.450 58.313 55.803 0.100 0.000 0.866 39 Q CB -0.923 27.853 28.738 0.063 0.000 0.945 39 Q HN 0.460 nan 8.270 nan 0.000 0.414 40 G N -1.539 107.223 108.800 -0.064 0.000 2.479 40 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 40 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 40 G C 1.259 176.102 174.900 -0.095 0.000 1.115 40 G CA 1.141 46.198 45.100 -0.072 0.000 0.757 40 G HN 0.632 nan 8.290 nan 0.000 0.560 41 H N -0.008 118.892 119.070 -0.283 0.000 2.333 41 H HA 0.087 4.644 4.556 0.000 0.000 0.302 41 H C 1.750 176.923 175.328 -0.257 0.000 1.075 41 H CA 1.050 56.897 56.048 -0.334 0.000 1.348 41 H CB -0.300 29.104 29.762 -0.597 0.000 1.393 41 H HN 0.354 nan 8.280 nan 0.000 0.509 42 F N -0.051 119.841 119.950 -0.095 0.000 2.802 42 F HA 0.196 4.723 4.527 0.000 0.000 0.300 42 F C 2.447 178.188 175.800 -0.099 0.000 1.168 42 F CA 0.263 58.188 58.000 -0.124 0.000 1.433 42 F CB -0.109 38.872 39.000 -0.031 0.000 1.115 42 F HN 0.322 nan 8.300 nan 0.000 0.582 43 A N 0.482 123.312 122.820 0.018 0.000 1.873 43 A HA -0.140 4.181 4.320 0.000 0.000 0.215 43 A C 1.240 178.776 177.584 -0.079 0.000 1.186 43 A CA 1.189 53.216 52.037 -0.016 0.000 0.616 43 A CB -0.612 18.370 19.000 -0.030 0.000 0.823 43 A HN 0.483 nan 8.150 nan 0.000 0.442 44 E N -2.936 117.157 120.200 -0.179 0.000 2.267 44 E HA 0.496 4.846 4.350 0.000 0.000 0.258 44 E C 0.388 176.790 176.600 -0.330 0.000 1.074 44 E CA -0.038 56.176 56.400 -0.309 0.000 0.915 44 E CB 0.541 29.954 29.700 -0.478 0.000 1.186 44 E HN 0.550 nan 8.360 nan 0.000 0.439 45 H N 0.654 119.647 119.070 -0.128 0.000 4.092 45 H HA -0.319 4.237 4.556 0.000 0.000 0.085 45 H C 0.530 175.803 175.328 -0.092 0.000 0.610 45 H CA 1.837 57.804 56.048 -0.134 0.000 1.286 45 H CB -1.308 28.304 29.762 -0.250 0.000 1.283 45 H HN 0.761 nan 8.280 nan 0.000 0.861 46 K N -2.031 118.417 120.400 0.081 0.000 3.443 46 K HA -0.287 4.033 4.320 0.000 0.000 0.323 46 K C 0.708 177.267 176.600 -0.069 0.000 0.757 46 K CA 1.910 58.227 56.287 0.050 0.000 1.417 46 K CB -1.056 31.456 32.500 0.020 0.000 1.338 46 K HN 0.223 nan 8.250 nan 0.000 0.459 47 K N 1.900 122.240 120.400 -0.100 0.000 2.551 47 K HA 0.054 4.374 4.320 0.000 0.000 0.204 47 K C -0.239 176.133 176.600 -0.381 0.000 1.033 47 K CA 0.242 56.351 56.287 -0.297 0.000 1.187 47 K CB 0.184 32.644 32.500 -0.067 0.000 0.900 47 K HN 0.175 nan 8.250 nan 0.000 0.499 48 D N 0.118 120.400 120.400 -0.196 0.000 2.639 48 D HA 0.005 4.646 4.640 0.000 0.000 0.233 48 D C 0.521 176.844 176.300 0.038 0.000 1.161 48 D CA -0.002 54.001 54.000 0.005 0.000 1.003 48 D CB 0.055 40.965 40.800 0.182 0.000 1.034 48 D HN 0.244 nan 8.370 nan 0.000 0.514 49 H N 0.815 119.986 119.070 0.168 0.000 2.353 49 H HA -0.111 4.445 4.556 0.000 0.000 0.300 49 H C 1.173 176.537 175.328 0.059 0.000 1.090 49 H CA 1.181 57.265 56.048 0.060 0.000 1.327 49 H CB -0.064 29.702 29.762 0.006 0.000 1.383 49 H HN 0.533 nan 8.280 nan 0.000 0.508 50 H N 0.423 119.589 119.070 0.160 0.000 2.390 50 H HA -0.096 4.461 4.556 0.000 0.000 0.298 50 H C 2.455 177.851 175.328 0.114 0.000 1.106 50 H CA 1.721 57.836 56.048 0.111 0.000 1.297 50 H CB 0.093 29.908 29.762 0.088 0.000 1.375 50 H HN 0.170 nan 8.280 nan 0.000 0.509 51 S N -0.328 115.553 115.700 0.302 0.000 2.357 51 S HA -0.091 4.379 4.470 0.000 0.000 0.221 51 S C 2.028 176.796 174.600 0.279 0.000 1.031 51 S CA 0.833 59.238 58.200 0.342 0.000 0.982 51 S CB -0.075 63.437 63.200 0.519 0.000 0.853 51 S HN 0.305 nan 8.310 nan 0.000 0.458 52 R N 1.394 121.919 120.500 0.043 0.000 2.241 52 R HA -0.019 4.321 4.340 0.000 0.000 0.224 52 R C 2.337 178.575 176.300 -0.103 0.000 1.101 52 R CA 0.883 56.786 56.100 -0.329 0.000 0.995 52 R CB -0.111 29.860 30.300 -0.549 0.000 0.870 52 R HN 0.337 nan 8.270 nan 0.000 0.463 53 R N -0.571 119.923 120.500 -0.010 0.000 2.080 53 R HA -0.117 4.223 4.340 0.000 0.000 0.236 53 R C 2.057 178.364 176.300 0.013 0.000 1.137 53 R CA 2.042 58.138 56.100 -0.007 0.000 0.943 53 R CB -0.769 29.532 30.300 0.001 0.000 0.846 53 R HN 0.303 nan 8.270 nan 0.000 0.431 54 G N 1.181 110.013 108.800 0.053 0.000 2.421 54 G HA2 -0.253 3.708 3.960 0.000 0.000 0.216 54 G HA3 -0.253 3.708 3.960 0.000 0.000 0.216 54 G C 1.316 176.248 174.900 0.054 0.000 1.171 54 G CA 0.648 45.782 45.100 0.057 0.000 0.775 54 G HN 0.314 nan 8.290 nan 0.000 0.543 55 L N 0.681 121.949 121.223 0.074 0.000 2.127 55 L HA 0.042 4.382 4.340 0.000 0.000 0.211 55 L C 2.630 179.508 176.870 0.014 0.000 1.089 55 L CA 1.301 56.182 54.840 0.070 0.000 0.757 55 L CB -0.533 41.580 42.059 0.089 0.000 0.899 55 L HN 0.250 nan 8.230 nan 0.000 0.434 56 L N -1.366 119.846 121.223 -0.017 0.000 2.109 56 L HA -0.129 4.211 4.340 0.000 0.000 0.207 56 L C 2.670 179.537 176.870 -0.004 0.000 1.086 56 L CA 0.945 55.772 54.840 -0.021 0.000 0.760 56 L CB -0.530 41.507 42.059 -0.037 0.000 0.910 56 L HN 0.174 nan 8.230 nan 0.000 0.437 57 R N 0.051 120.553 120.500 0.003 0.000 2.148 57 R HA -0.094 4.246 4.340 0.000 0.000 0.227 57 R C 2.273 178.579 176.300 0.010 0.000 1.103 57 R CA 1.176 57.280 56.100 0.006 0.000 0.983 57 R CB -0.047 30.258 30.300 0.009 0.000 0.874 57 R HN 0.361 nan 8.270 nan 0.000 0.451 58 M N -0.820 118.790 119.600 0.017 0.000 2.193 58 M HA -0.099 4.381 4.480 0.000 0.000 0.265 58 M C 2.098 178.408 176.300 0.016 0.000 1.071 58 M CA 1.125 56.436 55.300 0.019 0.000 1.140 58 M CB -0.006 32.613 32.600 0.033 0.000 1.369 58 M HN -0.068 nan 8.290 nan 0.000 0.423 59 V N -0.135 119.789 119.914 0.017 0.000 2.515 59 V HA -0.191 3.930 4.120 0.000 0.000 0.250 59 V C 2.381 178.483 176.094 0.014 0.000 1.058 59 V CA 1.800 64.110 62.300 0.016 0.000 1.064 59 V CB -0.812 31.018 31.823 0.012 0.000 0.675 59 V HN 0.405 nan 8.190 nan 0.000 0.461 60 S N -0.540 115.165 115.700 0.009 0.000 2.343 60 S HA -0.305 4.166 4.470 0.000 0.000 0.219 60 S C 2.014 176.620 174.600 0.010 0.000 1.033 60 S CA 1.979 60.184 58.200 0.008 0.000 1.014 60 S CB -0.350 62.852 63.200 0.002 0.000 0.915 60 S HN 0.678 nan 8.310 nan 0.000 0.435 61 Q N 1.066 120.870 119.800 0.007 0.000 2.020 61 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 61 Q C 2.398 178.406 176.000 0.012 0.000 0.982 61 Q CA 1.443 57.249 55.803 0.005 0.000 0.838 61 Q CB -0.134 28.604 28.738 -0.001 0.000 0.899 61 Q HN 0.430 nan 8.270 nan 0.000 0.423 62 R N -0.022 120.487 120.500 0.015 0.000 2.097 62 R HA -0.188 4.153 4.340 0.000 0.000 0.236 62 R C 2.427 178.752 176.300 0.041 0.000 1.135 62 R CA 1.573 57.686 56.100 0.023 0.000 0.934 62 R CB -0.282 30.029 30.300 0.018 0.000 0.846 62 R HN 0.108 nan 8.270 nan 0.000 0.431 63 R N 1.018 121.542 120.500 0.039 0.000 2.154 63 R HA -0.143 4.197 4.340 0.000 0.000 0.248 63 R C 1.919 178.251 176.300 0.054 0.000 1.155 63 R CA 1.758 57.888 56.100 0.049 0.000 0.979 63 R CB -0.183 30.139 30.300 0.036 0.000 0.869 63 R HN 0.372 nan 8.270 nan 0.000 0.452 64 K N -0.308 120.118 120.400 0.042 0.000 2.167 64 K HA 0.008 4.328 4.320 0.000 0.000 0.203 64 K C 2.034 178.675 176.600 0.068 0.000 1.052 64 K CA 0.402 56.716 56.287 0.044 0.000 0.956 64 K CB 0.049 32.561 32.500 0.021 0.000 0.735 64 K HN 0.089 nan 8.250 nan 0.000 0.451 65 L N 1.055 122.315 121.223 0.063 0.000 2.005 65 L HA -0.132 4.208 4.340 0.000 0.000 0.207 65 L C 2.371 179.342 176.870 0.168 0.000 1.072 65 L CA 1.403 56.299 54.840 0.093 0.000 0.744 65 L CB -0.946 41.145 42.059 0.054 0.000 0.895 65 L HN 0.214 nan 8.230 nan 0.000 0.433 66 L N -0.024 121.284 121.223 0.142 0.000 1.990 66 L HA -0.305 4.035 4.340 0.000 0.000 0.213 66 L C 2.104 179.058 176.870 0.141 0.000 1.072 66 L CA 1.835 56.788 54.840 0.187 0.000 0.755 66 L CB -0.564 41.615 42.059 0.201 0.000 0.889 66 L HN 0.273 nan 8.230 nan 0.000 0.432 67 D N -1.953 118.503 120.400 0.093 0.000 2.265 67 D HA -0.235 4.405 4.640 0.000 0.000 0.208 67 D C 1.648 177.962 176.300 0.023 0.000 0.977 67 D CA 0.943 54.952 54.000 0.016 0.000 0.871 67 D CB -0.030 40.786 40.800 0.026 0.000 0.925 67 D HN 0.381 nan 8.370 nan 0.000 0.485 68 Y N 0.792 121.078 120.300 -0.022 0.000 2.138 68 Y HA -0.046 4.505 4.550 0.000 0.000 0.286 68 Y C 1.966 177.852 175.900 -0.023 0.000 1.115 68 Y CA 0.994 59.083 58.100 -0.020 0.000 1.105 68 Y CB -0.629 37.830 38.460 -0.001 0.000 1.004 68 Y HN -0.058 nan 8.280 nan 0.000 0.494 69 L N 1.000 122.216 121.223 -0.013 0.000 2.137 69 L HA -0.291 4.049 4.340 0.000 0.000 0.213 69 L C 2.563 179.341 176.870 -0.153 0.000 1.085 69 L CA 2.107 56.895 54.840 -0.087 0.000 0.760 69 L CB -0.459 41.691 42.059 0.151 0.000 0.893 69 L HN 0.366 nan 8.230 nan 0.000 0.434 70 K N 0.256 120.524 120.400 -0.220 0.000 2.097 70 K HA -0.216 4.104 4.320 0.000 0.000 0.205 70 K C 2.240 178.639 176.600 -0.334 0.000 1.050 70 K CA 1.558 57.551 56.287 -0.490 0.000 0.938 70 K CB -0.041 31.935 32.500 -0.873 0.000 0.718 70 K HN 0.473 nan 8.250 nan 0.000 0.442 71 R N -0.231 120.098 120.500 -0.284 0.000 2.200 71 R HA 0.010 4.351 4.340 0.000 0.000 0.208 71 R C 1.519 177.682 176.300 -0.229 0.000 1.033 71 R CA 0.610 56.574 56.100 -0.226 0.000 1.000 71 R CB 0.085 30.279 30.300 -0.176 0.000 0.906 71 R HN -0.008 nan 8.270 nan 0.000 0.462 72 K N 0.437 120.650 120.400 -0.312 0.000 2.102 72 K HA 0.046 4.366 4.320 0.000 0.000 0.206 72 K C 0.066 176.577 176.600 -0.148 0.000 1.031 72 K CA 0.542 56.674 56.287 -0.259 0.000 0.962 72 K CB 0.007 32.273 32.500 -0.390 0.000 0.811 72 K HN 0.114 nan 8.250 nan 0.000 0.453 73 D N 0.922 121.248 120.400 -0.124 0.000 2.481 73 D HA 0.130 4.771 4.640 0.000 0.000 0.246 73 D C 0.723 177.020 176.300 -0.005 0.000 1.109 73 D CA -0.204 53.769 54.000 -0.045 0.000 0.845 73 D CB 2.056 42.848 40.800 -0.013 0.000 1.160 73 D HN -0.262 nan 8.370 nan 0.000 0.534 74 V N 3.516 123.432 119.914 0.004 0.000 2.871 74 V HA -0.080 4.040 4.120 0.000 0.000 0.256 74 V C 2.276 178.453 176.094 0.137 0.000 1.082 74 V CA 1.622 63.956 62.300 0.058 0.000 1.105 74 V CB -0.429 31.410 31.823 0.027 0.000 0.713 74 V HN 0.632 nan 8.190 nan 0.000 0.473 75 A N 1.167 124.036 122.820 0.082 0.000 1.832 75 A HA -0.160 4.161 4.320 0.000 0.000 0.214 75 A C 2.358 179.992 177.584 0.083 0.000 1.200 75 A CA 1.505 53.584 52.037 0.070 0.000 0.610 75 A CB -0.510 18.514 19.000 0.039 0.000 0.842 75 A HN 0.467 nan 8.150 nan 0.000 0.444 76 R N -1.750 118.799 120.500 0.081 0.000 2.170 76 R HA -0.193 4.148 4.340 0.000 0.000 0.242 76 R C 1.991 178.365 176.300 0.123 0.000 1.145 76 R CA 1.569 57.720 56.100 0.086 0.000 0.984 76 R CB -0.693 29.657 30.300 0.083 0.000 0.869 76 R HN 0.708 nan 8.270 nan 0.000 0.455 77 Y N 2.545 122.858 120.300 0.021 0.000 2.118 77 Y HA -0.294 4.257 4.550 0.001 0.000 0.260 77 Y C 2.650 178.569 175.900 0.032 0.000 1.087 77 Y CA 2.153 60.268 58.100 0.025 0.000 1.075 77 Y CB -1.007 37.457 38.460 0.007 0.000 0.995 77 Y HN 0.102 nan 8.280 nan 0.000 0.475 78 T N -0.552 113.902 114.554 -0.167 0.000 2.592 78 T HA -0.420 3.930 4.350 0.000 0.000 0.267 78 T C 1.857 176.467 174.700 -0.149 0.000 1.060 78 T CA 2.176 64.136 62.100 -0.235 0.000 1.167 78 T CB -1.103 67.751 68.868 -0.024 0.000 0.863 78 T HN 0.588 nan 8.240 nan 0.000 0.431 79 Q N 0.222 119.991 119.800 -0.052 0.000 2.103 79 Q HA -0.207 4.133 4.340 0.000 0.000 0.213 79 Q C 2.305 178.286 176.000 -0.031 0.000 1.008 79 Q CA 2.165 57.950 55.803 -0.030 0.000 0.879 79 Q CB -0.414 28.322 28.738 -0.003 0.000 0.946 79 Q HN 0.522 nan 8.270 nan 0.000 0.413 80 L N 0.917 122.131 121.223 -0.014 0.000 1.955 80 L HA -0.189 4.151 4.340 0.000 0.000 0.213 80 L C 2.250 179.121 176.870 0.001 0.000 1.072 80 L CA 2.094 56.965 54.840 0.052 0.000 0.755 80 L CB -0.975 41.140 42.059 0.092 0.000 0.888 80 L HN 0.491 nan 8.230 nan 0.000 0.432 81 I N -2.256 118.233 120.570 -0.135 0.000 2.264 81 I HA -0.251 3.919 4.170 0.000 0.000 0.248 81 I C 1.956 178.023 176.117 -0.083 0.000 1.111 81 I CA 1.860 63.076 61.300 -0.141 0.000 1.382 81 I CB -0.725 37.093 38.000 -0.303 0.000 1.060 81 I HN 0.312 nan 8.210 nan 0.000 0.418 82 E N 0.510 120.655 120.200 -0.092 0.000 2.347 82 E HA -0.087 4.263 4.350 0.000 0.000 0.196 82 E C 2.217 178.805 176.600 -0.020 0.000 1.008 82 E CA 0.532 56.901 56.400 -0.051 0.000 0.852 82 E CB -0.071 29.598 29.700 -0.053 0.000 0.783 82 E HN 0.498 nan 8.360 nan 0.000 0.505 83 R N -0.113 120.384 120.500 -0.004 0.000 2.087 83 R HA 0.055 4.396 4.340 0.000 0.000 0.216 83 R C 1.734 178.081 176.300 0.078 0.000 1.114 83 R CA 0.411 56.520 56.100 0.016 0.000 1.002 83 R CB 0.015 30.311 30.300 -0.006 0.000 0.903 83 R HN 0.153 nan 8.270 nan 0.000 0.445 84 L N 0.720 122.019 121.223 0.127 0.000 2.418 84 L HA 0.272 4.612 4.340 0.000 0.000 0.218 84 L C 0.009 176.923 176.870 0.072 0.000 1.125 84 L CA 1.350 56.285 54.840 0.158 0.000 0.835 84 L CB -0.127 42.021 42.059 0.149 0.000 0.953 84 L HN 0.401 nan 8.230 nan 0.000 0.454 85 G N 0.490 109.312 108.800 0.036 0.000 3.144 85 G HA2 -0.077 3.883 3.960 0.000 0.000 0.247 85 G HA3 -0.077 3.883 3.960 0.000 0.000 0.247 85 G C -0.365 174.543 174.900 0.012 0.000 0.899 85 G CA 0.463 45.573 45.100 0.017 0.000 0.822 85 G HN 0.938 nan 8.290 nan 0.000 0.362 86 L N -2.682 118.540 121.223 -0.002 0.000 2.676 86 L HA 0.728 5.069 4.340 0.000 0.000 0.315 86 L C 0.932 177.799 176.870 -0.005 0.000 0.723 86 L CA 0.098 54.939 54.840 0.002 0.000 1.139 86 L CB -0.382 41.682 42.059 0.008 0.000 1.715 86 L HN 1.179 nan 8.230 nan 0.000 0.339 87 R N 0.287 120.792 120.500 0.008 0.000 3.793 87 R HA -0.199 4.142 4.340 0.000 0.000 0.318 87 R C 0.371 176.684 176.300 0.022 0.000 0.729 87 R CA 2.153 58.266 56.100 0.021 0.000 1.731 87 R CB -1.475 28.832 30.300 0.012 0.000 1.879 87 R HN 0.911 nan 8.270 nan 0.000 0.498 88 R N 0.000 120.506 120.500 0.011 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.107 56.100 0.012 0.000 0.921 88 R CB 0.000 30.309 30.300 0.015 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535