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 1us6_1_A DATA FIRST_RESID 12 DATA SEQUENCE VELRPLIGLT RGLPPTDLET ITIDAIRTHR RLVEKADELF QALPETYKTG DATA SEQUENCE QACGGPQHIR YIEASIEMHA QMSALNTLYS ILGFIPKVVV N 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.087 176.094 -0.012 0.000 1.182 12 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 12 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 13 E N 3.608 123.797 120.200 -0.018 0.000 2.072 13 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 13 E C 0.298 176.883 176.600 -0.024 0.000 0.985 13 E CA 1.009 57.397 56.400 -0.020 0.000 0.801 13 E CB 0.323 30.008 29.700 -0.025 0.000 0.750 13 E HN 0.453 nan 8.360 nan 0.000 0.452 14 L N 1.345 122.550 121.223 -0.030 0.000 2.408 14 L HA 0.290 4.630 4.340 -0.000 0.000 0.257 14 L C 0.934 177.788 176.870 -0.027 0.000 1.053 14 L CA -0.321 54.501 54.840 -0.029 0.000 0.922 14 L CB 0.938 42.975 42.059 -0.037 0.000 1.261 14 L HN -0.021 nan 8.230 nan 0.000 0.458 15 R N 1.437 121.925 120.500 -0.020 0.000 2.105 15 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 15 R C -0.684 175.605 176.300 -0.018 0.000 1.135 15 R CA 1.316 57.405 56.100 -0.017 0.000 0.967 15 R CB -0.929 29.363 30.300 -0.013 0.000 0.861 15 R HN 0.472 nan 8.270 nan 0.000 0.442 16 P HA -0.137 nan 4.420 nan 0.000 0.221 16 P C 0.756 178.043 177.300 -0.021 0.000 1.145 16 P CA 0.928 64.018 63.100 -0.018 0.000 0.795 16 P CB 0.070 31.759 31.700 -0.018 0.000 0.775 17 L N -1.536 119.671 121.223 -0.027 0.000 2.275 17 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 17 L C 2.157 179.011 176.870 -0.027 0.000 1.119 17 L CA 1.351 56.172 54.840 -0.031 0.000 0.790 17 L CB -1.055 40.978 42.059 -0.043 0.000 0.919 17 L HN -0.006 nan 8.230 nan 0.000 0.443 18 I N -1.220 119.337 120.570 -0.022 0.000 2.163 18 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 18 I C 2.484 178.592 176.117 -0.015 0.000 1.081 18 I CA 1.392 62.682 61.300 -0.018 0.000 1.353 18 I CB -0.900 37.092 38.000 -0.013 0.000 1.054 18 I HN 0.301 nan 8.210 nan 0.000 0.407 19 G N 0.935 109.727 108.800 -0.013 0.000 2.422 19 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 19 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 19 G C 1.674 176.566 174.900 -0.012 0.000 1.146 19 G CA 0.567 45.660 45.100 -0.011 0.000 0.769 19 G HN 0.252 nan 8.290 nan 0.000 0.547 20 L N 1.671 122.885 121.223 -0.015 0.000 2.083 20 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 20 L C 2.819 179.679 176.870 -0.017 0.000 1.083 20 L CA 2.678 57.508 54.840 -0.016 0.000 0.752 20 L CB -0.606 41.441 42.059 -0.020 0.000 0.899 20 L HN 0.325 nan 8.230 nan 0.000 0.433 21 T N -3.361 111.181 114.554 -0.019 0.000 3.107 21 T HA 0.072 4.421 4.350 -0.000 0.000 0.249 21 T C 1.106 175.798 174.700 -0.014 0.000 1.096 21 T CA -0.450 61.638 62.100 -0.019 0.000 1.012 21 T CB -0.452 68.400 68.868 -0.027 0.000 0.977 21 T HN 0.266 nan 8.240 nan 0.000 0.527 22 R N 0.987 121.480 120.500 -0.011 0.000 2.538 22 R HA 0.350 4.690 4.340 -0.000 0.000 0.282 22 R C 1.494 177.792 176.300 -0.005 0.000 1.009 22 R CA 1.420 57.516 56.100 -0.007 0.000 1.063 22 R CB -0.472 29.825 30.300 -0.006 0.000 0.945 22 R HN 0.476 nan 8.270 nan 0.000 0.414 23 G N 3.069 111.867 108.800 -0.002 0.000 2.199 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 23 G C -0.208 174.691 174.900 -0.000 0.000 0.982 23 G CA 0.116 45.216 45.100 -0.000 0.000 0.632 23 G HN 0.536 nan 8.290 nan 0.000 0.529 24 L N 2.576 123.798 121.223 -0.003 0.000 2.416 24 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 24 L C -1.501 175.370 176.870 0.001 0.000 1.161 24 L CA -1.812 53.026 54.840 -0.003 0.000 0.845 24 L CB 0.161 42.215 42.059 -0.009 0.000 1.119 24 L HN -0.015 nan 8.230 nan 0.000 0.464 25 P HA 0.128 nan 4.420 nan 0.000 0.267 25 P C -2.222 175.086 177.300 0.013 0.000 1.200 25 P CA -0.939 62.168 63.100 0.010 0.000 0.772 25 P CB -0.034 31.673 31.700 0.011 0.000 0.855 26 P HA -0.172 nan 4.420 nan 0.000 0.218 26 P C 1.305 178.627 177.300 0.038 0.000 1.149 26 P CA 1.717 64.837 63.100 0.034 0.000 0.817 26 P CB -0.536 31.198 31.700 0.058 0.000 0.785 27 T N -3.088 111.488 114.554 0.036 0.000 2.777 27 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 27 T C 1.436 176.149 174.700 0.023 0.000 1.040 27 T CA 1.432 63.554 62.100 0.038 0.000 1.141 27 T CB -1.093 67.794 68.868 0.031 0.000 0.868 27 T HN 0.007 nan 8.240 nan 0.000 0.444 28 D N 1.014 121.421 120.400 0.013 0.000 2.149 28 D HA 0.052 4.692 4.640 -0.000 0.000 0.201 28 D C 1.992 178.287 176.300 -0.008 0.000 0.972 28 D CA 0.350 54.352 54.000 0.003 0.000 0.835 28 D CB -0.490 40.310 40.800 0.000 0.000 0.966 28 D HN 0.230 nan 8.370 nan 0.000 0.476 29 L N 1.293 122.508 121.223 -0.013 0.000 2.012 29 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 29 L C 2.055 178.896 176.870 -0.050 0.000 1.073 29 L CA 1.884 56.703 54.840 -0.035 0.000 0.748 29 L CB -0.470 41.565 42.059 -0.040 0.000 0.891 29 L HN -0.012 nan 8.230 nan 0.000 0.431 30 E N -1.778 118.402 120.200 -0.032 0.000 2.152 30 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 30 E C 1.830 178.430 176.600 0.000 0.000 0.983 30 E CA 1.337 57.719 56.400 -0.029 0.000 0.818 30 E CB -0.010 29.720 29.700 0.051 0.000 0.758 30 E HN 0.543 nan 8.360 nan 0.000 0.467 31 T N 0.973 115.532 114.554 0.008 0.000 2.746 31 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 31 T C 1.802 176.500 174.700 -0.002 0.000 1.039 31 T CA 1.188 63.294 62.100 0.010 0.000 1.142 31 T CB -0.150 68.724 68.868 0.010 0.000 0.866 31 T HN 0.187 nan 8.240 nan 0.000 0.444 32 I N 1.053 121.614 120.570 -0.016 0.000 2.286 32 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 32 I C 2.585 178.679 176.117 -0.038 0.000 1.115 32 I CA 1.105 62.389 61.300 -0.027 0.000 1.392 32 I CB -0.396 37.582 38.000 -0.037 0.000 1.065 32 I HN 0.257 nan 8.210 nan 0.000 0.418 33 T N 0.712 115.239 114.554 -0.044 0.000 2.896 33 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 33 T C 1.901 176.599 174.700 -0.002 0.000 1.050 33 T CA 0.988 63.056 62.100 -0.055 0.000 1.140 33 T CB -0.108 68.722 68.868 -0.063 0.000 0.877 33 T HN 0.221 nan 8.240 nan 0.000 0.457 34 I N 1.417 121.999 120.570 0.020 0.000 2.226 34 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 34 I C 2.190 178.326 176.117 0.032 0.000 1.100 34 I CA 1.143 62.470 61.300 0.045 0.000 1.374 34 I CB -0.324 37.705 38.000 0.048 0.000 1.057 34 I HN 0.116 nan 8.210 nan 0.000 0.413 35 D N 1.000 121.408 120.400 0.014 0.000 2.178 35 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 35 D C 2.232 178.535 176.300 0.006 0.000 0.974 35 D CA 1.348 55.353 54.000 0.009 0.000 0.841 35 D CB -0.041 40.759 40.800 0.001 0.000 0.953 35 D HN 0.337 nan 8.370 nan 0.000 0.478 36 A N 0.427 123.240 122.820 -0.012 0.000 1.969 36 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 36 A C 2.300 179.889 177.584 0.009 0.000 1.169 36 A CA 0.556 52.576 52.037 -0.028 0.000 0.635 36 A CB -0.504 18.441 19.000 -0.092 0.000 0.810 36 A HN 0.180 nan 8.150 nan 0.000 0.445 37 I N -0.730 119.863 120.570 0.038 0.000 2.252 37 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 37 I C 2.726 178.909 176.117 0.110 0.000 1.102 37 I CA 1.144 62.507 61.300 0.106 0.000 1.385 37 I CB -0.330 37.749 38.000 0.132 0.000 1.064 37 I HN 0.298 nan 8.210 nan 0.000 0.414 38 R N 0.137 120.676 120.500 0.064 0.000 2.083 38 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 38 R C 2.321 178.639 176.300 0.029 0.000 1.137 38 R CA 1.993 58.118 56.100 0.041 0.000 0.951 38 R CB -0.882 29.434 30.300 0.027 0.000 0.851 38 R HN 0.335 nan 8.270 nan 0.000 0.434 39 T N 0.043 114.616 114.554 0.031 0.000 2.708 39 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 39 T C 1.660 176.378 174.700 0.030 0.000 1.037 39 T CA 1.917 64.028 62.100 0.019 0.000 1.146 39 T CB -0.432 68.443 68.868 0.013 0.000 0.865 39 T HN 0.446 nan 8.240 nan 0.000 0.435 40 H N 1.581 120.632 119.070 -0.032 0.000 2.319 40 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 40 H C 2.357 177.669 175.328 -0.027 0.000 1.092 40 H CA 1.676 57.702 56.048 -0.037 0.000 1.302 40 H CB -0.125 29.617 29.762 -0.032 0.000 1.373 40 H HN 0.218 nan 8.280 nan 0.000 0.497 41 R N -0.175 120.227 120.500 -0.163 0.000 2.096 41 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 41 R C 2.636 178.847 176.300 -0.148 0.000 1.127 41 R CA 1.425 57.407 56.100 -0.197 0.000 0.968 41 R CB -0.226 30.044 30.300 -0.051 0.000 0.861 41 R HN 0.350 nan 8.270 nan 0.000 0.440 42 R N 1.073 121.521 120.500 -0.088 0.000 2.092 42 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 42 R C 2.104 178.356 176.300 -0.079 0.000 1.119 42 R CA 1.151 57.213 56.100 -0.063 0.000 0.970 42 R CB -0.126 30.154 30.300 -0.034 0.000 0.864 42 R HN 0.198 nan 8.270 nan 0.000 0.440 43 L N 0.092 121.253 121.223 -0.103 0.000 2.156 43 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 43 L C 2.342 179.132 176.870 -0.133 0.000 1.095 43 L CA 0.548 55.330 54.840 -0.098 0.000 0.770 43 L CB -0.150 41.862 42.059 -0.079 0.000 0.914 43 L HN 0.076 nan 8.230 nan 0.000 0.439 44 V N 0.019 119.801 119.914 -0.219 0.000 2.307 44 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 44 V C 2.466 178.498 176.094 -0.102 0.000 1.045 44 V CA 1.954 64.132 62.300 -0.204 0.000 1.024 44 V CB -0.367 31.266 31.823 -0.316 0.000 0.651 44 V HN 0.504 nan 8.190 nan 0.000 0.449 45 E N 0.305 120.450 120.200 -0.092 0.000 2.097 45 E HA -0.336 4.014 4.350 -0.000 0.000 0.196 45 E C 2.174 178.769 176.600 -0.009 0.000 1.000 45 E CA 1.843 58.219 56.400 -0.040 0.000 0.804 45 E CB -0.045 29.633 29.700 -0.037 0.000 0.740 45 E HN 0.449 nan 8.360 nan 0.000 0.454 46 K N 0.578 120.969 120.400 -0.015 0.000 2.031 46 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 46 K C 1.803 178.434 176.600 0.051 0.000 1.049 46 K CA 1.476 57.770 56.287 0.011 0.000 0.939 46 K CB -0.553 31.944 32.500 -0.005 0.000 0.717 46 K HN 0.175 nan 8.250 nan 0.000 0.438 47 A N 1.067 123.911 122.820 0.039 0.000 1.908 47 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 47 A C 1.776 179.496 177.584 0.227 0.000 1.181 47 A CA 2.137 54.246 52.037 0.120 0.000 0.627 47 A CB -0.837 18.181 19.000 0.029 0.000 0.818 47 A HN 0.441 nan 8.150 nan 0.000 0.445 48 D N -0.691 119.784 120.400 0.125 0.000 2.117 48 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 48 D C 1.929 178.319 176.300 0.150 0.000 0.987 48 D CA 1.468 55.547 54.000 0.132 0.000 0.829 48 D CB -0.395 40.441 40.800 0.059 0.000 0.961 48 D HN 0.751 nan 8.370 nan 0.000 0.460 49 E N 0.541 120.801 120.200 0.101 0.000 2.051 49 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 49 E C 2.254 178.905 176.600 0.085 0.000 0.991 49 E CA 0.706 57.151 56.400 0.074 0.000 0.799 49 E CB -0.145 29.582 29.700 0.046 0.000 0.748 49 E HN 0.231 nan 8.360 nan 0.000 0.449 50 L N 0.011 121.313 121.223 0.133 0.000 2.083 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 50 L C 2.582 179.502 176.870 0.082 0.000 1.083 50 L CA 1.057 55.979 54.840 0.137 0.000 0.752 50 L CB -0.538 41.659 42.059 0.230 0.000 0.899 50 L HN 0.214 nan 8.230 nan 0.000 0.433 51 F N 0.972 120.893 119.950 -0.048 0.000 2.102 51 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 51 F C 2.749 178.445 175.800 -0.173 0.000 1.105 51 F CA 1.508 59.310 58.000 -0.330 0.000 1.239 51 F CB -0.186 38.638 39.000 -0.293 0.000 0.991 51 F HN 0.042 nan 8.300 nan 0.000 0.474 52 Q N 0.387 120.187 119.800 0.001 0.000 2.181 52 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 52 Q C 2.327 178.240 176.000 -0.145 0.000 0.980 52 Q CA 1.456 57.222 55.803 -0.061 0.000 0.862 52 Q CB -1.064 27.696 28.738 0.036 0.000 0.905 52 Q HN 0.547 nan 8.270 nan 0.000 0.429 53 A N 0.049 122.795 122.820 -0.124 0.000 2.167 53 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 53 A C 1.061 178.537 177.584 -0.179 0.000 1.151 53 A CA -0.058 51.908 52.037 -0.118 0.000 0.735 53 A CB -0.200 18.759 19.000 -0.069 0.000 0.802 53 A HN 0.223 nan 8.150 nan 0.000 0.467 54 L N 0.732 121.778 121.223 -0.295 0.000 2.461 54 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 54 L C -2.169 174.552 176.870 -0.248 0.000 1.197 54 L CA -1.860 52.773 54.840 -0.346 0.000 0.836 54 L CB 0.286 42.034 42.059 -0.517 0.000 1.105 54 L HN 0.046 nan 8.230 nan 0.000 0.477 55 P HA -0.040 nan 4.420 nan 0.000 0.267 55 P C 0.276 177.574 177.300 -0.004 0.000 1.200 55 P CA -0.060 63.033 63.100 -0.013 0.000 0.772 55 P CB 0.621 32.392 31.700 0.118 0.000 0.855 56 E N 1.658 121.836 120.200 -0.037 0.000 2.130 56 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 56 E C 1.433 178.006 176.600 -0.045 0.000 0.998 56 E CA 2.443 58.810 56.400 -0.055 0.000 0.806 56 E CB -0.814 28.861 29.700 -0.043 0.000 0.738 56 E HN 0.571 nan 8.360 nan 0.000 0.459 57 T N -1.793 112.735 114.554 -0.044 0.000 2.737 57 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 57 T C 1.591 176.167 174.700 -0.205 0.000 1.040 57 T CA 1.715 63.731 62.100 -0.141 0.000 1.142 57 T CB -0.685 68.045 68.868 -0.230 0.000 0.861 57 T HN 0.274 nan 8.240 nan 0.000 0.456 58 Y N 1.574 121.762 120.300 -0.187 0.000 2.420 58 Y HA 0.313 4.863 4.550 -0.000 0.000 0.292 58 Y C 2.541 178.314 175.900 -0.211 0.000 1.119 58 Y CA 0.159 58.106 58.100 -0.255 0.000 1.229 58 Y CB -0.142 38.097 38.460 -0.368 0.000 1.026 58 Y HN 0.158 nan 8.280 nan 0.000 0.554 59 K N -0.324 120.015 120.400 -0.101 0.000 2.365 59 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 59 K C 1.439 178.097 176.600 0.097 0.000 1.045 59 K CA 1.590 57.784 56.287 -0.156 0.000 0.962 59 K CB -0.163 32.126 32.500 -0.351 0.000 0.759 59 K HN 0.361 nan 8.250 nan 0.000 0.469 60 T N -3.663 110.912 114.554 0.035 0.000 3.054 60 T HA 0.211 4.561 4.350 -0.000 0.000 0.255 60 T C 1.257 175.979 174.700 0.037 0.000 1.035 60 T CA 0.172 62.298 62.100 0.045 0.000 0.941 60 T CB 0.719 69.590 68.868 0.004 0.000 1.026 60 T HN 0.233 nan 8.240 nan 0.000 0.533 61 G N 1.791 110.610 108.800 0.031 0.000 2.153 61 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 61 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 61 G C 0.692 175.565 174.900 -0.045 0.000 0.994 61 G CA 0.545 45.655 45.100 0.017 0.000 0.698 61 G HN 0.567 nan 8.290 nan 0.000 0.521 62 Q N -0.643 119.103 119.800 -0.091 0.000 2.245 62 Q HA 0.406 4.746 4.340 -0.000 0.000 0.201 62 Q C 1.475 177.361 176.000 -0.190 0.000 0.955 62 Q CA 1.253 56.987 55.803 -0.115 0.000 0.870 62 Q CB 0.212 28.883 28.738 -0.112 0.000 0.945 62 Q HN 0.964 nan 8.270 nan 0.000 0.461 63 A N 0.103 122.718 122.820 -0.343 0.000 2.423 63 A HA 0.686 5.006 4.320 -0.000 0.000 0.304 63 A C -0.743 176.489 177.584 -0.588 0.000 1.104 63 A CA -0.626 51.093 52.037 -0.530 0.000 0.757 63 A CB 1.401 19.890 19.000 -0.851 0.000 1.313 63 A HN 0.388 nan 8.150 nan 0.000 0.423 64 C N -1.127 117.958 119.300 -0.357 0.000 3.311 64 C HA 0.997 5.457 4.460 -0.000 0.000 0.325 64 C C 0.402 175.546 174.990 0.257 0.000 1.352 64 C CA 0.071 59.071 59.018 -0.030 0.000 1.308 64 C CB 0.876 28.713 27.740 0.161 0.000 1.619 64 C HN 3.044 nan 8.230 nan 0.000 0.469 65 G N 0.025 109.191 108.800 0.610 0.000 2.712 65 G HA2 0.608 4.568 3.960 -0.000 0.000 0.683 65 G HA3 0.608 4.568 3.960 -0.000 0.000 0.683 65 G C 0.442 175.555 174.900 0.354 0.000 1.320 65 G CA 0.613 45.947 45.100 0.389 0.000 0.847 65 G HN 3.458 nan 8.290 nan 0.000 0.553 66 G N -1.140 107.784 108.800 0.208 0.000 2.662 66 G HA2 0.306 4.266 3.960 -0.000 0.000 0.686 66 G HA3 0.306 4.266 3.960 -0.000 0.000 0.686 66 G C -1.145 173.816 174.900 0.101 0.000 1.271 66 G CA 0.445 45.631 45.100 0.144 0.000 0.816 66 G HN 1.106 nan 8.290 nan 0.000 0.608 67 P HA -0.092 nan 4.420 nan 0.000 0.215 67 P C 1.797 179.110 177.300 0.021 0.000 1.153 67 P CA 1.835 64.954 63.100 0.032 0.000 0.853 67 P CB 0.070 31.782 31.700 0.019 0.000 0.788 68 Q N -1.197 118.599 119.800 -0.006 0.000 2.084 68 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 68 Q C 2.306 178.313 176.000 0.011 0.000 0.978 68 Q CA 1.382 57.164 55.803 -0.036 0.000 0.844 68 Q CB -0.501 28.165 28.738 -0.120 0.000 0.898 68 Q HN 0.371 nan 8.270 nan 0.000 0.426 69 H N -0.212 118.777 119.070 -0.135 0.000 2.353 69 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 69 H C 2.080 177.469 175.328 0.102 0.000 1.090 69 H CA 1.338 57.369 56.048 -0.028 0.000 1.327 69 H CB 0.085 29.866 29.762 0.032 0.000 1.383 69 H HN 0.299 nan 8.280 nan 0.000 0.508 70 I N 0.543 121.124 120.570 0.018 0.000 2.163 70 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 70 I C 2.814 178.908 176.117 -0.039 0.000 1.085 70 I CA 1.270 62.542 61.300 -0.045 0.000 1.347 70 I CB -0.266 37.730 38.000 -0.007 0.000 1.044 70 I HN 0.233 nan 8.210 nan 0.000 0.408 71 R N -0.465 120.039 120.500 0.006 0.000 2.096 71 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 71 R C 2.402 178.718 176.300 0.028 0.000 1.127 71 R CA 1.787 57.894 56.100 0.011 0.000 0.968 71 R CB -0.446 29.867 30.300 0.023 0.000 0.861 71 R HN 0.410 nan 8.270 nan 0.000 0.440 72 Y N 1.182 121.472 120.300 -0.017 0.000 2.163 72 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 72 Y C 1.842 177.743 175.900 0.001 0.000 1.136 72 Y CA 1.256 59.370 58.100 0.023 0.000 1.147 72 Y CB -0.314 38.206 38.460 0.099 0.000 0.987 72 Y HN -0.089 nan 8.280 nan 0.000 0.509 73 I N 0.584 120.923 120.570 -0.384 0.000 2.208 73 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 73 I C 2.274 178.231 176.117 -0.267 0.000 1.097 73 I CA 1.940 62.995 61.300 -0.408 0.000 1.363 73 I CB -0.463 37.372 38.000 -0.275 0.000 1.051 73 I HN 0.329 nan 8.210 nan 0.000 0.413 74 E N 0.858 120.958 120.200 -0.167 0.000 2.077 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 74 E C 2.367 178.900 176.600 -0.111 0.000 0.989 74 E CA 1.258 57.594 56.400 -0.106 0.000 0.800 74 E CB -0.198 29.462 29.700 -0.066 0.000 0.746 74 E HN 0.533 nan 8.360 nan 0.000 0.452 75 A N 0.943 123.685 122.820 -0.131 0.000 1.902 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 75 A C 2.332 179.822 177.584 -0.157 0.000 1.181 75 A CA 1.665 53.636 52.037 -0.111 0.000 0.623 75 A CB -0.396 18.566 19.000 -0.062 0.000 0.818 75 A HN 0.115 nan 8.150 nan 0.000 0.443 76 S N -0.252 115.289 115.700 -0.266 0.000 2.383 76 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 76 S C 1.782 176.346 174.600 -0.060 0.000 1.026 76 S CA 1.293 59.356 58.200 -0.228 0.000 0.981 76 S CB -0.454 62.541 63.200 -0.342 0.000 0.818 76 S HN 0.543 nan 8.310 nan 0.000 0.472 77 I N 1.497 122.042 120.570 -0.043 0.000 2.226 77 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 77 I C 2.690 178.814 176.117 0.012 0.000 1.100 77 I CA 1.323 62.637 61.300 0.024 0.000 1.374 77 I CB -0.321 37.668 38.000 -0.020 0.000 1.057 77 I HN 0.361 nan 8.210 nan 0.000 0.413 78 E N 0.928 121.107 120.200 -0.034 0.000 2.085 78 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 78 E C 2.335 178.913 176.600 -0.036 0.000 0.994 78 E CA 1.538 57.919 56.400 -0.032 0.000 0.801 78 E CB -0.077 29.599 29.700 -0.040 0.000 0.743 78 E HN 0.397 nan 8.360 nan 0.000 0.453 79 M N -0.134 119.414 119.600 -0.087 0.000 2.132 79 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 79 M C 1.926 178.159 176.300 -0.113 0.000 1.065 79 M CA 1.496 56.723 55.300 -0.122 0.000 1.122 79 M CB -0.204 32.255 32.600 -0.235 0.000 1.365 79 M HN 0.234 nan 8.290 nan 0.000 0.411 80 H N -0.124 118.946 119.070 -0.001 0.000 2.389 80 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 80 H C 2.134 177.453 175.328 -0.014 0.000 1.081 80 H CA 1.693 57.739 56.048 -0.003 0.000 1.345 80 H CB -0.414 29.336 29.762 -0.019 0.000 1.393 80 H HN 0.528 nan 8.280 nan 0.000 0.520 81 A N 1.054 123.929 122.820 0.092 0.000 1.898 81 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 81 A C 2.383 179.970 177.584 0.005 0.000 1.181 81 A CA 1.409 53.467 52.037 0.035 0.000 0.620 81 A CB -0.379 18.630 19.000 0.015 0.000 0.819 81 A HN 0.281 nan 8.150 nan 0.000 0.442 82 Q N -0.584 119.216 119.800 0.001 0.000 2.124 82 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 82 Q C 2.042 178.014 176.000 -0.047 0.000 0.977 82 Q CA 1.921 57.715 55.803 -0.017 0.000 0.850 82 Q CB -0.245 28.497 28.738 0.006 0.000 0.901 82 Q HN 0.738 nan 8.270 nan 0.000 0.429 83 M N 0.228 119.809 119.600 -0.031 0.000 2.213 83 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 83 M C 2.127 178.354 176.300 -0.122 0.000 1.062 83 M CA 1.873 57.099 55.300 -0.125 0.000 1.105 83 M CB -0.061 32.489 32.600 -0.082 0.000 1.385 83 M HN 0.246 nan 8.290 nan 0.000 0.417 84 S N 0.279 115.944 115.700 -0.058 0.000 2.383 84 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 84 S C 2.015 176.560 174.600 -0.091 0.000 1.026 84 S CA 0.877 59.042 58.200 -0.057 0.000 0.981 84 S CB -0.740 62.446 63.200 -0.024 0.000 0.818 84 S HN 0.570 nan 8.310 nan 0.000 0.472 85 A N 2.030 124.792 122.820 -0.097 0.000 1.877 85 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 85 A C 2.252 179.718 177.584 -0.197 0.000 1.186 85 A CA 1.623 53.590 52.037 -0.118 0.000 0.620 85 A CB -1.003 17.941 19.000 -0.094 0.000 0.822 85 A HN 0.553 nan 8.150 nan 0.000 0.443 86 L N 0.702 121.768 121.223 -0.261 0.000 2.046 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 86 L C 1.777 178.232 176.870 -0.692 0.000 1.077 86 L CA 2.405 56.963 54.840 -0.471 0.000 0.747 86 L CB -1.156 40.623 42.059 -0.468 0.000 0.896 86 L HN 0.501 nan 8.230 nan 0.000 0.432 87 N N -1.783 116.665 118.700 -0.420 0.000 2.223 87 N HA -0.161 4.578 4.740 -0.000 0.000 0.185 87 N C 1.436 176.860 175.510 -0.144 0.000 1.016 87 N CA 1.469 54.377 53.050 -0.238 0.000 0.863 87 N CB -0.042 38.407 38.487 -0.064 0.000 0.983 87 N HN 0.399 nan 8.380 nan 0.000 0.429 88 T N 1.119 115.583 114.554 -0.150 0.000 2.777 88 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 88 T C 1.923 176.562 174.700 -0.102 0.000 1.040 88 T CA 0.659 62.703 62.100 -0.093 0.000 1.141 88 T CB -0.156 68.663 68.868 -0.082 0.000 0.868 88 T HN 0.153 nan 8.240 nan 0.000 0.444 89 L N -0.235 120.878 121.223 -0.183 0.000 2.083 89 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 89 L C 2.460 179.273 176.870 -0.094 0.000 1.083 89 L CA 1.321 56.061 54.840 -0.167 0.000 0.752 89 L CB -0.640 41.283 42.059 -0.227 0.000 0.899 89 L HN 0.251 nan 8.230 nan 0.000 0.433 90 Y N -0.116 120.120 120.300 -0.106 0.000 2.165 90 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 90 Y C 2.960 178.805 175.900 -0.092 0.000 1.155 90 Y CA 1.028 59.058 58.100 -0.116 0.000 1.164 90 Y CB -1.122 37.293 38.460 -0.075 0.000 0.978 90 Y HN 0.111 nan 8.280 nan 0.000 0.513 91 S N -0.041 115.722 115.700 0.105 0.000 2.382 91 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 91 S C 2.115 176.727 174.600 0.019 0.000 1.027 91 S CA 1.291 59.523 58.200 0.053 0.000 0.991 91 S CB -0.469 62.751 63.200 0.033 0.000 0.823 91 S HN 0.363 nan 8.310 nan 0.000 0.469 92 I N 0.695 121.261 120.570 -0.008 0.000 2.286 92 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 92 I C 2.216 178.313 176.117 -0.033 0.000 1.104 92 I CA 0.718 62.006 61.300 -0.021 0.000 1.397 92 I CB -0.216 37.762 38.000 -0.036 0.000 1.072 92 I HN 0.235 nan 8.210 nan 0.000 0.417 93 L N 1.031 122.205 121.223 -0.080 0.000 2.141 93 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 93 L C 1.579 178.385 176.870 -0.107 0.000 1.094 93 L CA 1.972 56.705 54.840 -0.178 0.000 0.763 93 L CB -0.548 41.279 42.059 -0.386 0.000 0.908 93 L HN 0.422 nan 8.230 nan 0.000 0.437 94 G N -2.039 106.753 108.800 -0.014 0.000 2.176 94 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 94 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 94 G C 0.279 175.327 174.900 0.246 0.000 0.986 94 G CA 0.114 45.291 45.100 0.129 0.000 0.643 94 G HN 0.764 nan 8.290 nan 0.000 0.522 95 F N -1.950 118.010 119.950 0.018 0.000 2.770 95 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 95 F C -0.877 174.874 175.800 -0.082 0.000 1.154 95 F CA -2.076 55.899 58.000 -0.042 0.000 0.923 95 F CB 0.672 39.653 39.000 -0.032 0.000 1.301 95 F HN 0.028 nan 8.300 nan 0.000 0.449 96 I N 3.753 124.293 120.570 -0.049 0.000 2.325 96 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 96 I C -2.068 174.125 176.117 0.128 0.000 1.019 96 I CA -1.819 59.300 61.300 -0.302 0.000 1.302 96 I CB 1.324 38.969 38.000 -0.591 0.000 1.401 96 I HN 0.387 nan 8.210 nan 0.000 0.485 97 P HA 0.109 nan 4.420 nan 0.000 0.274 97 P C -0.873 176.516 177.300 0.149 0.000 1.237 97 P CA -0.699 62.578 63.100 0.294 0.000 0.793 97 P CB 0.732 32.568 31.700 0.226 0.000 0.977 98 K N 1.165 121.637 120.400 0.119 0.000 2.339 98 K HA 0.324 4.644 4.320 -0.000 0.000 0.286 98 K C -1.161 175.479 176.600 0.067 0.000 1.050 98 K CA -0.348 55.978 56.287 0.065 0.000 0.956 98 K CB 0.143 32.666 32.500 0.038 0.000 0.990 98 K HN 0.172 nan 8.250 nan 0.000 0.475 99 V N 5.281 125.230 119.914 0.058 0.000 2.531 99 V HA 0.178 4.298 4.120 -0.000 0.000 0.301 99 V C -0.466 175.652 176.094 0.041 0.000 1.034 99 V CA -1.090 61.243 62.300 0.055 0.000 0.865 99 V CB 1.807 33.671 31.823 0.068 0.000 0.995 99 V HN 0.565 nan 8.190 nan 0.000 0.424 100 V N 6.237 126.172 119.914 0.034 0.000 2.521 100 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 100 V C 0.272 176.381 176.094 0.026 0.000 1.034 100 V CA 0.080 62.395 62.300 0.026 0.000 1.045 100 V CB 1.329 33.165 31.823 0.021 0.000 0.974 100 V HN 0.749 nan 8.190 nan 0.000 0.480 101 V N 1.977 121.905 119.914 0.024 0.000 3.019 101 V HA 1.086 5.206 4.120 -0.000 0.000 0.317 101 V C -0.247 175.857 176.094 0.016 0.000 1.094 101 V CA 0.060 62.374 62.300 0.023 0.000 1.000 101 V CB 1.458 33.297 31.823 0.027 0.000 1.060 101 V HN 1.105 nan 8.190 nan 0.000 0.443 102 N N 0.000 118.708 118.700 0.013 0.000 1.763 102 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 102 N CA 0.000 nan 53.050 nan 0.000 0.885 102 N CB 0.000 nan 38.487 nan 0.000 1.341 102 N HN 0.000 nan 8.380 nan 0.000 0.667