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 1ouz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKSELIERL ATQQSHIPAK TVEDAVKEML EHMASTLAQG ERIAIRGFGS DATA SEQUENCE FSLHYRAPRT GRNPKTGDKV ELEGKYVPHF KPGKELRDRA NIYG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 0.437 114.991 114.554 0.001 0.000 2.881 2 T HA 0.391 4.734 4.350 -0.012 0.000 0.278 2 T C 0.877 175.573 174.700 -0.007 0.000 0.982 2 T CA -0.516 61.583 62.100 -0.002 0.000 0.989 2 T CB 1.866 70.733 68.868 -0.003 0.000 1.058 2 T HN 0.885 nan 8.240 nan 0.000 0.529 3 K N 0.442 120.836 120.400 -0.010 0.000 2.059 3 K HA -0.222 4.090 4.320 -0.012 0.000 0.212 3 K C 2.473 179.064 176.600 -0.015 0.000 1.050 3 K CA 2.240 58.517 56.287 -0.016 0.000 0.927 3 K CB -0.653 31.836 32.500 -0.018 0.000 0.714 3 K HN 0.758 nan 8.250 nan 0.000 0.447 4 S N 0.557 116.250 115.700 -0.013 0.000 2.356 4 S HA -0.179 4.283 4.470 -0.012 0.000 0.223 4 S C 1.742 176.335 174.600 -0.012 0.000 1.032 4 S CA 1.401 59.594 58.200 -0.012 0.000 1.005 4 S CB -0.494 62.700 63.200 -0.010 0.000 0.867 4 S HN 0.419 nan 8.310 nan 0.000 0.449 5 E N 1.078 121.273 120.200 -0.009 0.000 2.160 5 E HA -0.125 4.218 4.350 -0.012 0.000 0.195 5 E C 2.028 178.622 176.600 -0.010 0.000 0.991 5 E CA 1.128 57.523 56.400 -0.008 0.000 0.810 5 E CB -0.403 29.295 29.700 -0.004 0.000 0.742 5 E HN 0.454 nan 8.360 nan 0.000 0.466 6 L N 1.151 122.367 121.223 -0.012 0.000 2.017 6 L HA -0.148 4.184 4.340 -0.012 0.000 0.208 6 L C 2.054 178.912 176.870 -0.020 0.000 1.073 6 L CA 1.516 56.347 54.840 -0.015 0.000 0.745 6 L CB -0.256 41.791 42.059 -0.019 0.000 0.894 6 L HN 0.077 nan 8.230 nan 0.000 0.432 7 I N -0.417 120.140 120.570 -0.021 0.000 2.163 7 I HA -0.305 3.857 4.170 -0.012 0.000 0.243 7 I C 2.433 178.537 176.117 -0.023 0.000 1.085 7 I CA 1.637 62.924 61.300 -0.023 0.000 1.347 7 I CB -0.484 37.504 38.000 -0.021 0.000 1.044 7 I HN 0.364 nan 8.210 nan 0.000 0.408 8 E N 0.739 120.927 120.200 -0.019 0.000 2.038 8 E HA -0.254 4.089 4.350 -0.012 0.000 0.195 8 E C 2.349 178.937 176.600 -0.021 0.000 1.000 8 E CA 1.271 57.660 56.400 -0.018 0.000 0.803 8 E CB -0.191 29.500 29.700 -0.014 0.000 0.750 8 E HN 0.446 nan 8.360 nan 0.000 0.448 9 R N 0.565 121.054 120.500 -0.018 0.000 2.080 9 R HA -0.155 4.177 4.340 -0.012 0.000 0.236 9 R C 2.594 178.879 176.300 -0.026 0.000 1.137 9 R CA 1.301 57.389 56.100 -0.018 0.000 0.943 9 R CB -0.557 29.735 30.300 -0.013 0.000 0.846 9 R HN 0.186 nan 8.270 nan 0.000 0.431 10 L N 0.212 121.418 121.223 -0.029 0.000 2.017 10 L HA -0.184 4.148 4.340 -0.012 0.000 0.208 10 L C 2.778 179.618 176.870 -0.050 0.000 1.073 10 L CA 1.346 56.163 54.840 -0.038 0.000 0.745 10 L CB -0.697 41.340 42.059 -0.037 0.000 0.894 10 L HN 0.276 nan 8.230 nan 0.000 0.432 11 A N -0.352 122.442 122.820 -0.043 0.000 1.908 11 A HA -0.212 4.100 4.320 -0.012 0.000 0.218 11 A C 2.366 179.918 177.584 -0.053 0.000 1.181 11 A CA 2.407 54.416 52.037 -0.048 0.000 0.627 11 A CB -0.954 18.025 19.000 -0.035 0.000 0.818 11 A HN 0.407 nan 8.150 nan 0.000 0.445 12 T N 0.070 114.599 114.554 -0.041 0.000 2.595 12 T HA -0.218 4.125 4.350 -0.012 0.000 0.264 12 T C 2.074 176.745 174.700 -0.048 0.000 1.058 12 T CA 1.851 63.929 62.100 -0.037 0.000 1.166 12 T CB -0.390 68.462 68.868 -0.026 0.000 0.863 12 T HN 0.636 nan 8.240 nan 0.000 0.415 13 Q N 0.646 120.417 119.800 -0.049 0.000 1.967 13 Q HA -0.109 4.224 4.340 -0.012 0.000 0.210 13 Q C 0.820 176.764 176.000 -0.093 0.000 1.005 13 Q CA 1.006 56.776 55.803 -0.055 0.000 0.862 13 Q CB -0.170 28.540 28.738 -0.047 0.000 0.939 13 Q HN 0.380 nan 8.270 nan 0.000 0.417 14 Q N 0.576 120.292 119.800 -0.140 0.000 2.271 14 Q HA 0.000 4.333 4.340 -0.012 0.000 0.273 14 Q C 0.635 176.495 176.000 -0.234 0.000 1.051 14 Q CA 0.481 56.119 55.803 -0.276 0.000 0.901 14 Q CB 1.187 29.723 28.738 -0.336 0.000 1.174 14 Q HN 0.381 nan 8.270 nan 0.000 0.385 15 S N 1.265 116.828 115.700 -0.229 0.000 2.524 15 S HA -0.034 4.429 4.470 -0.012 0.000 0.215 15 S C 0.830 175.399 174.600 -0.052 0.000 0.986 15 S CA 0.231 58.371 58.200 -0.101 0.000 0.911 15 S CB -0.099 63.080 63.200 -0.036 0.000 0.805 15 S HN 0.756 nan 8.310 nan 0.000 0.501 16 H N 0.247 119.315 119.070 -0.003 0.000 2.549 16 H HA 0.579 5.128 4.556 -0.013 0.000 0.279 16 H C -0.042 175.283 175.328 -0.004 0.000 1.018 16 H CA -0.868 55.178 56.048 -0.003 0.000 1.175 16 H CB -0.349 29.411 29.762 -0.003 0.000 1.485 16 H HN 0.364 nan 8.280 nan 0.000 0.543 17 I N 1.950 122.487 120.570 -0.054 0.000 2.447 17 I HA 0.330 4.493 4.170 -0.012 0.000 0.287 17 I C -2.494 173.611 176.117 -0.020 0.000 1.023 17 I CA -2.504 58.800 61.300 0.006 0.000 1.083 17 I CB 2.336 40.309 38.000 -0.045 0.000 1.245 17 I HN -0.027 nan 8.210 nan 0.000 0.434 18 P HA 0.058 nan 4.420 nan 0.000 0.265 18 P C 0.482 177.773 177.300 -0.015 0.000 1.193 18 P CA 0.055 63.153 63.100 -0.004 0.000 0.765 18 P CB 1.006 32.708 31.700 0.004 0.000 0.823 19 A N 4.003 126.813 122.820 -0.018 0.000 1.877 19 A HA -0.229 4.083 4.320 -0.012 0.000 0.216 19 A C 2.053 179.627 177.584 -0.016 0.000 1.186 19 A CA 1.859 53.884 52.037 -0.021 0.000 0.620 19 A CB -0.894 18.095 19.000 -0.019 0.000 0.822 19 A HN 0.452 nan 8.150 nan 0.000 0.443 20 K N -0.255 120.138 120.400 -0.012 0.000 2.152 20 K HA -0.097 4.215 4.320 -0.012 0.000 0.206 20 K C 1.882 178.476 176.600 -0.010 0.000 1.048 20 K CA 2.224 58.505 56.287 -0.010 0.000 0.933 20 K CB -0.780 31.715 32.500 -0.008 0.000 0.721 20 K HN 0.460 nan 8.250 nan 0.000 0.447 21 T N -0.195 114.354 114.554 -0.008 0.000 2.777 21 T HA -0.073 4.269 4.350 -0.012 0.000 0.266 21 T C 1.785 176.479 174.700 -0.010 0.000 1.040 21 T CA 1.356 63.452 62.100 -0.006 0.000 1.141 21 T CB -0.235 68.633 68.868 0.001 0.000 0.868 21 T HN -0.030 nan 8.240 nan 0.000 0.444 22 V N 1.567 121.472 119.914 -0.014 0.000 2.332 22 V HA -0.189 3.923 4.120 -0.012 0.000 0.248 22 V C 2.542 178.624 176.094 -0.020 0.000 1.055 22 V CA 1.760 64.048 62.300 -0.019 0.000 1.038 22 V CB -0.588 31.219 31.823 -0.027 0.000 0.651 22 V HN 0.538 nan 8.190 nan 0.000 0.450 23 E N 0.082 120.271 120.200 -0.018 0.000 2.058 23 E HA -0.270 4.072 4.350 -0.012 0.000 0.194 23 E C 1.963 178.553 176.600 -0.017 0.000 0.997 23 E CA 1.712 58.102 56.400 -0.018 0.000 0.801 23 E CB -0.105 29.586 29.700 -0.015 0.000 0.746 23 E HN 0.635 nan 8.360 nan 0.000 0.450 24 D N 0.236 120.627 120.400 -0.015 0.000 2.104 24 D HA -0.181 4.452 4.640 -0.012 0.000 0.194 24 D C 1.876 178.166 176.300 -0.016 0.000 0.994 24 D CA 1.321 55.312 54.000 -0.015 0.000 0.830 24 D CB -0.353 40.439 40.800 -0.013 0.000 0.959 24 D HN 0.267 nan 8.370 nan 0.000 0.452 25 A N 1.172 123.984 122.820 -0.014 0.000 1.859 25 A HA -0.189 4.124 4.320 -0.012 0.000 0.217 25 A C 2.653 180.226 177.584 -0.018 0.000 1.198 25 A CA 1.928 53.958 52.037 -0.013 0.000 0.629 25 A CB -1.028 17.965 19.000 -0.011 0.000 0.830 25 A HN 0.137 nan 8.150 nan 0.000 0.446 26 V N 0.270 120.169 119.914 -0.024 0.000 2.231 26 V HA -0.360 3.752 4.120 -0.012 0.000 0.248 26 V C 2.501 178.577 176.094 -0.031 0.000 1.054 26 V CA 2.598 64.878 62.300 -0.033 0.000 1.015 26 V CB -0.882 30.921 31.823 -0.034 0.000 0.638 26 V HN 0.570 nan 8.190 nan 0.000 0.444 27 K N -0.508 119.877 120.400 -0.025 0.000 2.044 27 K HA -0.248 4.064 4.320 -0.012 0.000 0.210 27 K C 2.350 178.938 176.600 -0.019 0.000 1.049 27 K CA 1.702 57.975 56.287 -0.023 0.000 0.927 27 K CB -0.307 32.181 32.500 -0.020 0.000 0.713 27 K HN 0.419 nan 8.250 nan 0.000 0.443 28 E N 1.243 121.433 120.200 -0.016 0.000 2.031 28 E HA -0.193 4.150 4.350 -0.012 0.000 0.193 28 E C 1.999 178.610 176.600 0.019 0.000 0.994 28 E CA 1.507 57.901 56.400 -0.010 0.000 0.800 28 E CB -0.079 29.610 29.700 -0.017 0.000 0.752 28 E HN 0.279 nan 8.360 nan 0.000 0.447 29 M N 0.259 119.871 119.600 0.020 0.000 2.082 29 M HA -0.234 4.238 4.480 -0.012 0.000 0.258 29 M C 2.642 178.943 176.300 0.002 0.000 1.069 29 M CA 1.502 56.824 55.300 0.037 0.000 1.102 29 M CB -0.523 32.066 32.600 -0.018 0.000 1.336 29 M HN 0.105 nan 8.290 nan 0.000 0.404 30 L N -0.205 120.994 121.223 -0.040 0.000 1.989 30 L HA -0.229 4.104 4.340 -0.012 0.000 0.211 30 L C 2.576 179.418 176.870 -0.046 0.000 1.071 30 L CA 1.434 56.229 54.840 -0.074 0.000 0.749 30 L CB -0.726 41.290 42.059 -0.071 0.000 0.890 30 L HN 0.284 nan 8.230 nan 0.000 0.431 31 E N -0.479 119.714 120.200 -0.012 0.000 2.204 31 E HA -0.275 4.068 4.350 -0.012 0.000 0.195 31 E C 1.967 178.596 176.600 0.049 0.000 0.990 31 E CA 1.467 57.868 56.400 0.001 0.000 0.821 31 E CB -0.212 29.486 29.700 -0.005 0.000 0.750 31 E HN 0.536 nan 8.360 nan 0.000 0.477 32 H N -0.982 118.049 119.070 -0.065 0.000 2.333 32 H HA -0.018 4.531 4.556 -0.012 0.000 0.302 32 H C 1.962 177.246 175.328 -0.074 0.000 1.075 32 H CA 1.340 57.353 56.048 -0.059 0.000 1.348 32 H CB 0.074 29.803 29.762 -0.055 0.000 1.393 32 H HN 0.197 nan 8.280 nan 0.000 0.509 33 M N 0.272 119.833 119.600 -0.066 0.000 2.159 33 M HA -0.140 4.332 4.480 -0.012 0.000 0.263 33 M C 2.755 178.974 176.300 -0.136 0.000 1.063 33 M CA 1.359 56.538 55.300 -0.201 0.000 1.110 33 M CB -0.085 32.329 32.600 -0.309 0.000 1.374 33 M HN 0.397 nan 8.290 nan 0.000 0.411 34 A N 0.692 123.461 122.820 -0.084 0.000 1.845 34 A HA -0.191 4.121 4.320 -0.012 0.000 0.215 34 A C 2.329 179.906 177.584 -0.013 0.000 1.195 34 A CA 2.361 54.366 52.037 -0.053 0.000 0.616 34 A CB -1.181 17.797 19.000 -0.036 0.000 0.832 34 A HN 0.569 nan 8.150 nan 0.000 0.443 35 S N -0.592 115.118 115.700 0.016 0.000 2.374 35 S HA -0.211 4.252 4.470 -0.012 0.000 0.227 35 S C 1.870 176.490 174.600 0.033 0.000 1.037 35 S CA 2.175 60.394 58.200 0.031 0.000 1.024 35 S CB -1.490 61.739 63.200 0.049 0.000 0.861 35 S HN 0.524 nan 8.310 nan 0.000 0.456 36 T N 3.213 117.790 114.554 0.039 0.000 2.635 36 T HA -0.006 4.336 4.350 -0.012 0.000 0.267 36 T C 1.756 176.461 174.700 0.008 0.000 1.040 36 T CA 1.765 63.877 62.100 0.020 0.000 1.156 36 T CB -0.657 68.191 68.868 -0.032 0.000 0.863 36 T HN 0.340 nan 8.240 nan 0.000 0.430 37 L N 0.602 121.825 121.223 -0.001 0.000 2.131 37 L HA -0.029 4.304 4.340 -0.012 0.000 0.210 37 L C 2.844 179.724 176.870 0.017 0.000 1.092 37 L CA 1.011 55.862 54.840 0.019 0.000 0.759 37 L CB -0.533 41.543 42.059 0.027 0.000 0.903 37 L HN 0.247 nan 8.230 nan 0.000 0.435 38 A N -1.013 121.817 122.820 0.015 0.000 2.167 38 A HA -0.108 4.205 4.320 -0.012 0.000 0.214 38 A C 2.042 179.631 177.584 0.009 0.000 1.151 38 A CA 0.725 52.773 52.037 0.019 0.000 0.735 38 A CB -0.174 18.838 19.000 0.021 0.000 0.802 38 A HN 0.476 nan 8.150 nan 0.000 0.467 39 Q N -1.673 118.129 119.800 0.005 0.000 2.392 39 Q HA 0.253 4.586 4.340 -0.012 0.000 0.203 39 Q C 0.994 176.982 176.000 -0.021 0.000 0.917 39 Q CA 0.360 56.163 55.803 -0.000 0.000 0.939 39 Q CB 0.355 29.099 28.738 0.011 0.000 1.063 39 Q HN 0.814 nan 8.270 nan 0.000 0.516 40 G N 1.790 110.568 108.800 -0.037 0.000 2.131 40 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.223 40 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.223 40 G C -0.249 174.624 174.900 -0.045 0.000 0.990 40 G CA 0.179 45.231 45.100 -0.080 0.000 0.671 40 G HN 0.322 nan 8.290 nan 0.000 0.521 41 E N 0.290 120.484 120.200 -0.010 0.000 2.195 41 E HA 0.605 4.948 4.350 -0.012 0.000 0.271 41 E C 0.943 177.564 176.600 0.035 0.000 0.923 41 E CA -1.153 55.253 56.400 0.010 0.000 0.790 41 E CB 0.920 30.628 29.700 0.013 0.000 1.155 41 E HN 0.512 nan 8.360 nan 0.000 0.402 42 R N 3.068 123.601 120.500 0.055 0.000 2.583 42 R HA 0.512 4.845 4.340 -0.012 0.000 0.268 42 R C 0.031 176.393 176.300 0.105 0.000 1.101 42 R CA -0.572 55.590 56.100 0.102 0.000 1.180 42 R CB 0.557 30.923 30.300 0.110 0.000 1.128 42 R HN 0.403 nan 8.270 nan 0.000 0.568 43 I N 0.394 121.073 120.570 0.181 0.000 2.433 43 I HA 0.424 4.586 4.170 -0.012 0.000 0.292 43 I C -0.555 175.702 176.117 0.232 0.000 1.001 43 I CA -0.940 60.470 61.300 0.183 0.000 1.119 43 I CB 2.091 40.227 38.000 0.226 0.000 1.289 43 I HN 0.720 nan 8.210 nan 0.000 0.438 44 A N 7.883 130.802 122.820 0.165 0.000 2.410 44 A HA 0.693 5.005 4.320 -0.012 0.000 0.289 44 A C -0.788 176.891 177.584 0.159 0.000 1.200 44 A CA -0.354 51.778 52.037 0.158 0.000 0.751 44 A CB 0.542 19.602 19.000 0.101 0.000 1.161 44 A HN 0.504 nan 8.150 nan 0.000 0.459 45 I N 2.742 123.448 120.570 0.227 0.000 2.555 45 I HA 0.258 4.421 4.170 -0.012 0.000 0.275 45 I C 0.705 176.948 176.117 0.211 0.000 1.082 45 I CA -0.368 61.067 61.300 0.225 0.000 1.167 45 I CB 0.483 38.680 38.000 0.329 0.000 1.312 45 I HN 0.827 nan 8.210 nan 0.000 0.493 46 R N 3.499 124.078 120.500 0.132 0.000 2.526 46 R HA 0.097 4.430 4.340 -0.012 0.000 0.319 46 R C 1.271 177.642 176.300 0.119 0.000 0.888 46 R CA 1.696 57.856 56.100 0.100 0.000 1.127 46 R CB 0.121 30.462 30.300 0.069 0.000 0.888 46 R HN 0.938 nan 8.270 nan 0.000 0.410 47 G N 3.789 112.651 108.800 0.103 0.000 2.345 47 G HA2 -0.365 3.588 3.960 -0.012 0.000 0.218 47 G HA3 -0.365 3.588 3.960 -0.012 0.000 0.218 47 G C 0.390 175.388 174.900 0.163 0.000 1.058 47 G CA 0.279 45.445 45.100 0.110 0.000 0.632 47 G HN 0.615 nan 8.290 nan 0.000 0.508 48 F N 2.024 122.021 119.950 0.078 0.000 2.222 48 F HA 0.509 5.030 4.527 -0.011 0.000 0.285 48 F C 1.481 177.378 175.800 0.161 0.000 1.068 48 F CA 2.617 60.696 58.000 0.132 0.000 1.265 48 F CB 0.478 39.578 39.000 0.166 0.000 1.087 48 F HN 1.025 nan 8.300 nan 0.000 0.511 49 G N -0.740 108.154 108.800 0.157 0.000 2.327 49 G HA2 0.399 4.351 3.960 -0.012 0.000 0.291 49 G HA3 0.399 4.351 3.960 -0.012 0.000 0.291 49 G C -1.791 173.213 174.900 0.173 0.000 1.290 49 G CA -0.312 44.734 45.100 -0.089 0.000 0.857 49 G HN 0.696 nan 8.290 nan 0.000 0.520 50 S N -1.011 114.674 115.700 -0.025 0.000 2.575 50 S HA 0.770 5.232 4.470 -0.012 0.000 0.278 50 S C -1.441 173.231 174.600 0.120 0.000 1.139 50 S CA -0.770 57.528 58.200 0.162 0.000 0.954 50 S CB 1.637 64.889 63.200 0.087 0.000 1.054 50 S HN 0.797 nan 8.310 nan 0.000 0.483 51 F N 2.518 122.634 119.950 0.277 0.000 2.420 51 F HA 0.731 5.251 4.527 -0.011 0.000 0.342 51 F C 1.149 177.048 175.800 0.164 0.000 1.113 51 F CA -0.087 58.059 58.000 0.244 0.000 1.059 51 F CB 1.983 41.089 39.000 0.177 0.000 1.128 51 F HN 0.940 nan 8.300 nan 0.000 0.475 52 S N 3.129 119.014 115.700 0.307 0.000 2.998 52 S HA 0.870 5.332 4.470 -0.012 0.000 0.323 52 S C -1.272 173.466 174.600 0.230 0.000 1.141 52 S CA -0.948 57.394 58.200 0.237 0.000 0.873 52 S CB 1.646 64.981 63.200 0.225 0.000 1.315 52 S HN 0.464 nan 8.310 nan 0.000 0.637 53 L N 1.035 122.403 121.223 0.241 0.000 2.436 53 L HA 0.529 4.862 4.340 -0.012 0.000 0.268 53 L C -0.977 176.177 176.870 0.475 0.000 0.974 53 L CA -0.538 54.471 54.840 0.280 0.000 0.826 53 L CB 1.988 44.140 42.059 0.155 0.000 1.291 53 L HN 0.781 nan 8.230 nan 0.000 0.406 54 H N 1.639 120.864 119.070 0.257 0.000 2.457 54 H HA 0.257 4.815 4.556 0.003 0.000 0.335 54 H C -1.219 174.280 175.328 0.285 0.000 1.115 54 H CA -0.720 55.458 56.048 0.217 0.000 1.219 54 H CB 2.626 32.441 29.762 0.088 0.000 1.471 54 H HN 0.440 nan 8.280 nan 0.000 0.491 55 Y N 3.202 123.617 120.300 0.191 0.000 2.336 55 Y HA 0.149 4.681 4.550 -0.031 0.000 0.331 55 Y C -0.298 175.543 175.900 -0.099 0.000 1.211 55 Y CA -0.513 57.512 58.100 -0.124 0.000 1.346 55 Y CB 0.558 38.922 38.460 -0.160 0.000 1.271 55 Y HN 0.471 nan 8.280 nan 0.000 0.538 56 R N 4.913 124.811 120.500 -1.004 0.000 2.412 56 R HA 0.487 4.820 4.340 -0.012 0.000 0.304 56 R C -0.474 175.192 176.300 -1.057 0.000 1.066 56 R CA -0.694 54.979 56.100 -0.712 0.000 0.923 56 R CB 1.081 31.160 30.300 -0.369 0.000 1.156 56 R HN 0.858 nan 8.270 nan 0.000 0.513 57 A N 5.278 127.646 122.820 -0.752 0.000 2.475 57 A HA 0.255 4.568 4.320 -0.012 0.000 0.239 57 A C -1.706 175.732 177.584 -0.244 0.000 1.087 57 A CA -0.604 51.201 52.037 -0.387 0.000 0.779 57 A CB -0.424 18.541 19.000 -0.058 0.000 1.036 57 A HN 0.417 nan 8.150 nan 0.000 0.506 58 P HA 0.362 nan 4.420 nan 0.000 0.275 58 P C -0.883 176.385 177.300 -0.053 0.000 1.227 58 P CA 0.006 63.065 63.100 -0.069 0.000 0.781 58 P CB 0.691 32.382 31.700 -0.016 0.000 0.906 59 R N -0.507 119.964 120.500 -0.049 0.000 2.680 59 R HA 0.484 4.817 4.340 -0.012 0.000 0.269 59 R C -1.117 175.168 176.300 -0.026 0.000 1.026 59 R CA -0.819 55.259 56.100 -0.036 0.000 0.889 59 R CB 0.108 30.382 30.300 -0.043 0.000 1.241 59 R HN 0.145 nan 8.270 nan 0.000 0.463 60 T N 2.095 116.637 114.554 -0.019 0.000 3.455 60 T HA 0.217 4.560 4.350 -0.012 0.000 0.286 60 T C 0.631 175.322 174.700 -0.014 0.000 1.157 60 T CA 0.056 62.148 62.100 -0.014 0.000 1.090 60 T CB 0.218 69.080 68.868 -0.010 0.000 1.112 60 T HN 0.640 nan 8.240 nan 0.000 0.779 61 G N 2.596 111.387 108.800 -0.016 0.000 2.570 61 G HA2 0.487 4.440 3.960 -0.012 0.000 0.276 61 G HA3 0.487 4.440 3.960 -0.012 0.000 0.276 61 G C -0.017 174.877 174.900 -0.011 0.000 1.346 61 G CA -0.647 44.444 45.100 -0.015 0.000 1.034 61 G HN 0.446 nan 8.290 nan 0.000 0.512 62 R N -0.699 119.796 120.500 -0.009 0.000 2.836 62 R HA 0.273 4.605 4.340 -0.012 0.000 0.269 62 R C -1.090 175.207 176.300 -0.006 0.000 1.010 62 R CA -1.002 55.094 56.100 -0.007 0.000 0.930 62 R CB 1.492 31.788 30.300 -0.006 0.000 1.218 62 R HN 0.578 nan 8.270 nan 0.000 0.473 63 N N 3.703 122.401 118.700 -0.004 0.000 2.558 63 N HA 0.113 4.846 4.740 -0.012 0.000 0.233 63 N C -1.634 173.875 175.510 -0.003 0.000 1.038 63 N CA -1.722 51.326 53.050 -0.003 0.000 0.934 63 N CB 0.968 39.454 38.487 -0.002 0.000 1.175 63 N HN 0.217 nan 8.380 nan 0.000 0.512 64 P HA -0.223 nan 4.420 nan 0.000 0.219 64 P C 0.884 178.183 177.300 -0.002 0.000 1.145 64 P CA 1.311 64.409 63.100 -0.002 0.000 0.813 64 P CB 0.570 32.268 31.700 -0.002 0.000 0.771 65 K N -0.097 120.302 120.400 -0.001 0.000 2.168 65 K HA -0.023 4.289 4.320 -0.012 0.000 0.201 65 K C 2.079 178.679 176.600 -0.001 0.000 1.049 65 K CA 1.635 57.921 56.287 -0.001 0.000 0.974 65 K CB -0.059 32.440 32.500 -0.000 0.000 0.792 65 K HN 0.156 nan 8.250 nan 0.000 0.463 66 T N -3.907 110.646 114.554 -0.001 0.000 3.037 66 T HA 0.232 4.575 4.350 -0.012 0.000 0.252 66 T C 1.418 176.117 174.700 -0.001 0.000 1.073 66 T CA 0.768 62.867 62.100 -0.001 0.000 1.091 66 T CB 0.546 69.413 68.868 -0.001 0.000 0.935 66 T HN 0.394 nan 8.240 nan 0.000 0.488 67 G N 1.464 110.263 108.800 -0.002 0.000 2.217 67 G HA2 -0.204 3.748 3.960 -0.012 0.000 0.246 67 G HA3 -0.204 3.748 3.960 -0.012 0.000 0.246 67 G C -0.205 174.693 174.900 -0.002 0.000 0.990 67 G CA 0.042 45.140 45.100 -0.002 0.000 0.627 67 G HN 0.605 nan 8.290 nan 0.000 0.522 68 D N 1.574 121.973 120.400 -0.002 0.000 2.472 68 D HA 0.260 4.892 4.640 -0.012 0.000 0.237 68 D C 0.971 177.270 176.300 -0.003 0.000 1.141 68 D CA 0.522 54.520 54.000 -0.002 0.000 0.875 68 D CB 0.678 41.477 40.800 -0.002 0.000 1.192 68 D HN 0.407 nan 8.370 nan 0.000 0.450 69 K N 0.153 120.551 120.400 -0.003 0.000 2.120 69 K HA 0.455 4.768 4.320 -0.012 0.000 0.245 69 K C -0.434 176.164 176.600 -0.004 0.000 1.024 69 K CA -0.592 55.692 56.287 -0.004 0.000 0.906 69 K CB 1.316 33.814 32.500 -0.004 0.000 1.051 69 K HN 0.132 nan 8.250 nan 0.000 0.491 70 V N 1.756 121.666 119.914 -0.006 0.000 2.739 70 V HA 0.073 4.185 4.120 -0.012 0.000 0.293 70 V C -1.462 174.628 176.094 -0.008 0.000 1.199 70 V CA -0.737 61.559 62.300 -0.006 0.000 0.931 70 V CB 1.783 33.602 31.823 -0.006 0.000 1.052 70 V HN 0.640 nan 8.190 nan 0.000 0.441 71 E N 5.442 125.638 120.200 -0.007 0.000 2.344 71 E HA 0.402 4.744 4.350 -0.012 0.000 0.270 71 E C -0.839 175.754 176.600 -0.011 0.000 1.021 71 E CA 0.102 56.498 56.400 -0.008 0.000 0.887 71 E CB 1.351 31.048 29.700 -0.005 0.000 0.997 71 E HN 0.639 nan 8.360 nan 0.000 0.429 72 L N 3.621 124.833 121.223 -0.018 0.000 2.349 72 L HA 0.255 4.587 4.340 -0.012 0.000 0.278 72 L C 0.585 177.435 176.870 -0.032 0.000 0.996 72 L CA -0.876 53.948 54.840 -0.026 0.000 0.825 72 L CB 1.428 43.466 42.059 -0.036 0.000 1.243 72 L HN 0.204 nan 8.230 nan 0.000 0.412 73 E N 1.644 121.830 120.200 -0.024 0.000 2.392 73 E HA 0.204 4.547 4.350 -0.012 0.000 0.256 73 E C 0.356 176.923 176.600 -0.054 0.000 1.145 73 E CA -0.164 56.225 56.400 -0.019 0.000 0.929 73 E CB 0.883 30.584 29.700 0.002 0.000 0.998 73 E HN 0.692 nan 8.360 nan 0.000 0.442 74 G N 0.592 109.367 108.800 -0.041 0.000 2.554 74 G HA2 0.285 4.237 3.960 -0.012 0.000 0.238 74 G HA3 0.285 4.237 3.960 -0.012 0.000 0.238 74 G C -0.103 174.715 174.900 -0.138 0.000 1.259 74 G CA -0.047 44.973 45.100 -0.134 0.000 0.843 74 G HN 0.452 nan 8.290 nan 0.000 0.582 75 K N -0.509 119.694 120.400 -0.329 0.000 2.571 75 K HA 0.525 4.838 4.320 -0.012 0.000 0.289 75 K C -1.984 174.417 176.600 -0.332 0.000 1.028 75 K CA -1.134 55.038 56.287 -0.191 0.000 0.895 75 K CB 1.257 33.710 32.500 -0.078 0.000 1.534 75 K HN 0.372 nan 8.250 nan 0.000 0.421 76 Y N 0.126 120.472 120.300 0.077 0.000 2.446 76 Y HA 0.514 5.056 4.550 -0.012 0.000 0.345 76 Y C -0.353 175.597 175.900 0.083 0.000 0.984 76 Y CA -0.679 57.491 58.100 0.115 0.000 1.058 76 Y CB 2.510 41.061 38.460 0.151 0.000 1.220 76 Y HN 0.525 nan 8.280 nan 0.000 0.455 77 V N 0.506 120.574 119.914 0.258 0.000 2.914 77 V HA 0.792 4.904 4.120 -0.012 0.000 0.314 77 V C -3.071 173.131 176.094 0.180 0.000 1.084 77 V CA -3.248 59.153 62.300 0.169 0.000 0.963 77 V CB 2.069 33.957 31.823 0.108 0.000 1.025 77 V HN 0.483 nan 8.190 nan 0.000 0.432 78 P HA 0.357 nan 4.420 nan 0.000 0.274 78 P C -1.109 176.263 177.300 0.121 0.000 1.231 78 P CA 0.235 63.431 63.100 0.159 0.000 0.790 78 P CB 0.205 32.003 31.700 0.163 0.000 0.951 79 H N 2.477 121.539 119.070 -0.014 0.000 2.966 79 H HA 0.388 4.942 4.556 -0.003 0.000 0.347 79 H C -1.973 173.312 175.328 -0.070 0.000 1.048 79 H CA -0.600 55.343 56.048 -0.175 0.000 1.295 79 H CB 0.786 30.128 29.762 -0.699 0.000 1.744 79 H HN 0.226 nan 8.280 nan 0.000 0.513 80 F N 4.765 124.257 119.950 -0.765 0.000 2.469 80 F HA 0.434 4.954 4.527 -0.012 0.000 0.332 80 F C -0.867 174.522 175.800 -0.685 0.000 1.103 80 F CA -0.783 56.753 58.000 -0.774 0.000 0.979 80 F CB 1.180 39.672 39.000 -0.846 0.000 1.137 80 F HN 0.487 nan 8.300 nan 0.000 0.463 81 K N 7.856 127.549 120.400 -1.177 0.000 2.572 81 K HA 0.469 4.782 4.320 -0.012 0.000 0.244 81 K C -2.832 173.037 176.600 -1.218 0.000 0.965 81 K CA -2.107 53.649 56.287 -0.885 0.000 0.943 81 K CB 1.301 33.617 32.500 -0.308 0.000 1.154 81 K HN 0.299 nan 8.250 nan 0.000 0.447 82 P HA -0.047 nan 4.420 nan 0.000 0.264 82 P C -0.100 176.918 177.300 -0.470 0.000 1.183 82 P CA 0.157 62.731 63.100 -0.876 0.000 0.763 82 P CB 0.809 32.206 31.700 -0.505 0.000 0.807 83 G N 2.431 111.027 108.800 -0.340 0.000 2.634 83 G HA2 0.033 3.986 3.960 -0.012 0.000 0.255 83 G HA3 0.033 3.986 3.960 -0.012 0.000 0.255 83 G C 0.932 175.766 174.900 -0.110 0.000 1.205 83 G CA -0.433 44.572 45.100 -0.159 0.000 0.884 83 G HN 0.448 nan 8.290 nan 0.000 0.549 84 K N -0.435 119.929 120.400 -0.060 0.000 1.987 84 K HA -0.195 4.118 4.320 -0.012 0.000 0.216 84 K C 2.226 178.813 176.600 -0.023 0.000 1.051 84 K CA 2.113 58.377 56.287 -0.040 0.000 0.942 84 K CB -0.299 32.189 32.500 -0.019 0.000 0.722 84 K HN 0.707 nan 8.250 nan 0.000 0.444 85 E N 0.297 120.499 120.200 0.003 0.000 2.086 85 E HA -0.260 4.082 4.350 -0.012 0.000 0.200 85 E C 2.115 178.726 176.600 0.018 0.000 1.012 85 E CA 1.600 58.014 56.400 0.023 0.000 0.812 85 E CB -0.160 29.571 29.700 0.051 0.000 0.743 85 E HN 0.267 nan 8.360 nan 0.000 0.453 86 L N 1.333 122.557 121.223 0.002 0.000 2.012 86 L HA -0.197 4.136 4.340 -0.012 0.000 0.210 86 L C 2.354 179.201 176.870 -0.038 0.000 1.073 86 L CA 1.791 56.618 54.840 -0.021 0.000 0.748 86 L CB -0.392 41.588 42.059 -0.131 0.000 0.891 86 L HN 0.059 nan 8.230 nan 0.000 0.431 87 R N -0.379 120.081 120.500 -0.065 0.000 2.070 87 R HA -0.152 4.180 4.340 -0.012 0.000 0.233 87 R C 2.001 178.290 176.300 -0.018 0.000 1.137 87 R CA 1.680 57.746 56.100 -0.056 0.000 0.945 87 R CB -0.784 29.472 30.300 -0.073 0.000 0.845 87 R HN 0.496 nan 8.270 nan 0.000 0.430 88 D N 0.501 120.895 120.400 -0.009 0.000 2.092 88 D HA -0.171 4.462 4.640 -0.012 0.000 0.193 88 D C 2.014 178.325 176.300 0.018 0.000 0.994 88 D CA 1.331 55.335 54.000 0.007 0.000 0.828 88 D CB -0.243 40.562 40.800 0.007 0.000 0.963 88 D HN 0.238 nan 8.370 nan 0.000 0.450 89 R N 0.638 121.151 120.500 0.021 0.000 2.152 89 R HA -0.007 4.326 4.340 -0.012 0.000 0.232 89 R C 2.239 178.558 176.300 0.032 0.000 1.117 89 R CA 1.055 57.172 56.100 0.029 0.000 0.981 89 R CB -0.123 30.201 30.300 0.039 0.000 0.870 89 R HN 0.110 nan 8.270 nan 0.000 0.451 90 A N 1.282 124.120 122.820 0.029 0.000 1.935 90 A HA -0.081 4.232 4.320 -0.012 0.000 0.214 90 A C 1.031 178.647 177.584 0.053 0.000 1.178 90 A CA 0.332 52.391 52.037 0.036 0.000 0.640 90 A CB -0.271 18.744 19.000 0.024 0.000 0.825 90 A HN 0.220 nan 8.150 nan 0.000 0.447 91 N N 1.271 120.003 118.700 0.053 0.000 2.406 91 N HA 0.165 4.897 4.740 -0.012 0.000 0.269 91 N C 0.895 176.469 175.510 0.107 0.000 1.210 91 N CA 0.049 53.156 53.050 0.095 0.000 0.966 91 N CB -0.051 38.477 38.487 0.068 0.000 1.293 91 N HN 0.502 nan 8.380 nan 0.000 0.491 92 I N 0.160 120.804 120.570 0.124 0.000 2.546 92 I HA -0.025 4.137 4.170 -0.012 0.000 0.255 92 I C -0.090 176.002 176.117 -0.042 0.000 1.163 92 I CA 0.645 61.947 61.300 0.004 0.000 1.457 92 I CB -0.372 37.572 38.000 -0.094 0.000 1.092 92 I HN 0.275 nan 8.210 nan 0.000 0.434 93 Y N 4.172 124.470 120.300 -0.003 0.000 2.758 93 Y HA 0.434 4.978 4.550 -0.010 0.000 0.351 93 Y C 1.690 177.587 175.900 -0.004 0.000 1.214 93 Y CA 0.140 58.238 58.100 -0.004 0.000 1.983 93 Y CB -1.361 37.096 38.460 -0.005 0.000 2.062 93 Y HN 0.350 nan 8.280 nan 0.000 0.416 94 G N 0.000 108.842 108.800 0.070 0.000 5.446 94 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 94 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 94 G CA 0.000 45.129 45.100 0.048 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925