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 1awd_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKVTLKTPSG EETIECPEDT YILDAAEEAG LDLPYSCRAG ACSSCAGKVE DATA SEQUENCE SGEVDQSDQS FLDDAQMGKG FVLTCVAYPT SDVTILTHQE AALY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.914 175.900 0.023 0.000 1.272 1 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 1 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 2 K N 1.885 122.412 120.400 0.213 0.000 2.227 2 K HA 0.723 5.043 4.320 0.000 0.000 0.280 2 K C -1.619 175.043 176.600 0.103 0.000 1.041 2 K CA -0.363 55.995 56.287 0.119 0.000 0.905 2 K CB 0.763 33.316 32.500 0.087 0.000 1.068 2 K HN 0.477 nan 8.250 nan 0.000 0.470 3 V N 4.074 124.038 119.914 0.084 0.000 2.384 3 V HA 0.205 4.325 4.120 0.000 0.000 0.287 3 V C -0.391 175.732 176.094 0.049 0.000 1.020 3 V CA -0.768 61.571 62.300 0.066 0.000 0.850 3 V CB 1.643 33.511 31.823 0.074 0.000 0.987 3 V HN 0.828 nan 8.190 nan 0.000 0.436 4 T N 7.141 121.718 114.554 0.038 0.000 2.733 4 T HA 0.578 4.928 4.350 0.000 0.000 0.294 4 T C -0.241 174.477 174.700 0.031 0.000 0.956 4 T CA -0.137 61.982 62.100 0.030 0.000 0.987 4 T CB 0.298 69.180 68.868 0.022 0.000 0.920 4 T HN 0.347 nan 8.240 nan 0.000 0.470 5 L N 4.145 125.389 121.223 0.036 0.000 2.287 5 L HA 0.459 4.799 4.340 0.000 0.000 0.287 5 L C 0.378 177.271 176.870 0.037 0.000 1.022 5 L CA -0.754 54.111 54.840 0.043 0.000 0.814 5 L CB 1.164 43.256 42.059 0.055 0.000 1.217 5 L HN 0.383 nan 8.230 nan 0.000 0.420 6 K N 2.902 123.323 120.400 0.035 0.000 2.266 6 K HA 0.343 4.663 4.320 0.000 0.000 0.274 6 K C 0.006 176.623 176.600 0.029 0.000 1.090 6 K CA -0.359 55.942 56.287 0.023 0.000 0.925 6 K CB 1.095 33.603 32.500 0.014 0.000 1.225 6 K HN 0.626 nan 8.250 nan 0.000 0.458 7 T N -0.741 113.820 114.554 0.012 0.000 2.949 7 T HA 0.352 4.703 4.350 0.000 0.000 0.287 7 T C -1.921 172.719 174.700 -0.100 0.000 1.034 7 T CA -2.189 59.899 62.100 -0.020 0.000 1.018 7 T CB 1.608 70.485 68.868 0.015 0.000 1.135 7 T HN 0.058 nan 8.240 nan 0.000 0.532 8 P HA -0.079 nan 4.420 nan 0.000 0.216 8 P C 1.503 178.739 177.300 -0.107 0.000 1.150 8 P CA 1.243 64.228 63.100 -0.193 0.000 0.837 8 P CB -0.072 31.440 31.700 -0.313 0.000 0.786 9 S N -2.273 113.373 115.700 -0.090 0.000 2.603 9 S HA 0.426 4.896 4.470 0.000 0.000 0.220 9 S C 0.969 175.553 174.600 -0.026 0.000 0.967 9 S CA 0.227 58.399 58.200 -0.046 0.000 0.920 9 S CB -0.568 62.614 63.200 -0.029 0.000 0.773 9 S HN 0.357 nan 8.310 nan 0.000 0.529 10 G N 0.453 109.238 108.800 -0.025 0.000 2.347 10 G HA2 0.112 4.072 3.960 0.000 0.000 0.477 10 G HA3 0.112 4.072 3.960 0.000 0.000 0.477 10 G C -1.574 173.326 174.900 -0.001 0.000 1.349 10 G CA -1.009 44.084 45.100 -0.010 0.000 1.000 10 G HN 0.247 nan 8.290 nan 0.000 0.605 11 E N 0.140 120.342 120.200 0.004 0.000 2.338 11 E HA 0.426 4.776 4.350 0.000 0.000 0.272 11 E C -0.428 176.182 176.600 0.017 0.000 1.029 11 E CA -0.223 56.184 56.400 0.011 0.000 0.872 11 E CB 0.515 30.221 29.700 0.009 0.000 1.015 11 E HN 0.323 nan 8.360 nan 0.000 0.417 12 E N 2.646 122.860 120.200 0.024 0.000 2.238 12 E HA 0.321 4.671 4.350 0.000 0.000 0.267 12 E C -1.084 175.534 176.600 0.030 0.000 0.887 12 E CA -0.715 55.701 56.400 0.028 0.000 0.769 12 E CB 2.184 31.905 29.700 0.035 0.000 1.187 12 E HN 0.369 nan 8.360 nan 0.000 0.416 13 T N 2.941 117.512 114.554 0.029 0.000 2.807 13 T HA 0.653 5.003 4.350 0.000 0.000 0.279 13 T C 0.359 175.079 174.700 0.034 0.000 0.993 13 T CA -0.613 61.507 62.100 0.032 0.000 0.970 13 T CB 0.491 69.376 68.868 0.028 0.000 0.950 13 T HN 0.436 nan 8.240 nan 0.000 0.441 14 I N -0.994 119.601 120.570 0.041 0.000 3.042 14 I HA 0.791 4.961 4.170 0.000 0.000 0.310 14 I C -0.966 175.180 176.117 0.048 0.000 1.117 14 I CA -1.271 60.053 61.300 0.042 0.000 1.003 14 I CB 2.227 40.253 38.000 0.044 0.000 1.228 14 I HN 0.209 nan 8.210 nan 0.000 0.443 15 E N 2.294 122.519 120.200 0.042 0.000 2.175 15 E HA 0.415 4.765 4.350 0.000 0.000 0.278 15 E C -1.508 175.122 176.600 0.049 0.000 0.969 15 E CA -0.401 56.026 56.400 0.044 0.000 0.796 15 E CB 1.937 31.651 29.700 0.023 0.000 1.104 15 E HN 0.724 nan 8.360 nan 0.000 0.395 16 C N 5.651 124.993 119.300 0.070 0.000 2.432 16 C HA 0.497 4.958 4.460 0.000 0.000 0.334 16 C C -2.617 172.417 174.990 0.074 0.000 1.155 16 C CA -2.122 56.945 59.018 0.082 0.000 1.335 16 C CB 0.614 28.425 27.740 0.118 0.000 1.964 16 C HN 0.459 nan 8.230 nan 0.000 0.444 17 P HA 0.135 nan 4.420 nan 0.000 0.269 17 P C 0.394 177.720 177.300 0.043 0.000 1.217 17 P CA 0.349 63.433 63.100 -0.027 0.000 0.783 17 P CB 0.534 32.212 31.700 -0.037 0.000 0.898 18 E N 0.847 121.033 120.200 -0.023 0.000 2.338 18 E HA -0.161 4.190 4.350 0.000 0.000 0.197 18 E C 0.437 176.999 176.600 -0.063 0.000 1.007 18 E CA 1.083 57.521 56.400 0.063 0.000 0.849 18 E CB -0.367 29.355 29.700 0.038 0.000 0.774 18 E HN 0.554 nan 8.360 nan 0.000 0.506 19 D N 0.170 120.509 120.400 -0.101 0.000 2.501 19 D HA 0.034 4.674 4.640 0.000 0.000 0.226 19 D C -0.273 176.033 176.300 0.009 0.000 1.198 19 D CA -0.200 53.655 54.000 -0.242 0.000 0.830 19 D CB 0.269 40.942 40.800 -0.212 0.000 1.014 19 D HN -0.240 nan 8.370 nan 0.000 0.496 20 T N 0.489 115.153 114.554 0.183 0.000 2.841 20 T HA 0.288 4.638 4.350 0.000 0.000 0.283 20 T C -0.685 174.127 174.700 0.187 0.000 1.000 20 T CA -0.526 61.649 62.100 0.125 0.000 0.977 20 T CB 1.020 69.924 68.868 0.061 0.000 0.979 20 T HN -0.113 nan 8.240 nan 0.000 0.446 21 Y N 1.883 122.202 120.300 0.031 0.000 2.480 21 Y HA 0.207 4.757 4.550 0.000 0.000 0.338 21 Y C 1.834 177.705 175.900 -0.048 0.000 1.220 21 Y CA -1.129 56.878 58.100 -0.154 0.000 1.430 21 Y CB -0.101 38.223 38.460 -0.227 0.000 1.311 21 Y HN 0.595 nan 8.280 nan 0.000 0.575 22 I N 1.271 121.917 120.570 0.126 0.000 2.208 22 I HA -0.334 3.836 4.170 0.000 0.000 0.245 22 I C 2.201 178.351 176.117 0.055 0.000 1.097 22 I CA 1.336 62.685 61.300 0.082 0.000 1.363 22 I CB -0.254 37.781 38.000 0.059 0.000 1.051 22 I HN 0.609 nan 8.210 nan 0.000 0.413 23 L N 0.662 121.899 121.223 0.023 0.000 2.046 23 L HA -0.236 4.105 4.340 0.000 0.000 0.208 23 L C 1.970 178.837 176.870 -0.005 0.000 1.077 23 L CA 1.999 56.832 54.840 -0.012 0.000 0.747 23 L CB -0.761 41.248 42.059 -0.084 0.000 0.896 23 L HN 0.182 nan 8.230 nan 0.000 0.432 24 D N -0.196 120.223 120.400 0.031 0.000 2.117 24 D HA -0.140 4.501 4.640 0.000 0.000 0.197 24 D C 2.186 178.502 176.300 0.028 0.000 0.987 24 D CA 1.508 55.522 54.000 0.024 0.000 0.829 24 D CB -0.126 40.710 40.800 0.060 0.000 0.961 24 D HN 0.494 nan 8.370 nan 0.000 0.460 25 A N 1.059 123.907 122.820 0.046 0.000 1.933 25 A HA -0.045 4.275 4.320 0.000 0.000 0.218 25 A C 2.315 179.922 177.584 0.038 0.000 1.175 25 A CA 2.109 54.172 52.037 0.043 0.000 0.628 25 A CB -0.614 18.421 19.000 0.059 0.000 0.814 25 A HN 0.233 nan 8.150 nan 0.000 0.444 26 A N -0.171 122.673 122.820 0.040 0.000 1.902 26 A HA -0.171 4.149 4.320 0.000 0.000 0.217 26 A C 1.921 179.527 177.584 0.037 0.000 1.181 26 A CA 1.663 53.725 52.037 0.041 0.000 0.623 26 A CB -0.490 18.538 19.000 0.046 0.000 0.818 26 A HN 0.641 nan 8.150 nan 0.000 0.443 27 E N -0.312 119.904 120.200 0.027 0.000 2.072 27 E HA -0.180 4.170 4.350 0.000 0.000 0.191 27 E C 1.926 178.541 176.600 0.025 0.000 0.985 27 E CA 1.228 57.644 56.400 0.027 0.000 0.801 27 E CB -0.182 29.522 29.700 0.008 0.000 0.750 27 E HN 0.727 nan 8.360 nan 0.000 0.452 28 E N 0.374 120.586 120.200 0.020 0.000 2.204 28 E HA -0.143 4.207 4.350 0.000 0.000 0.195 28 E C 1.582 178.194 176.600 0.021 0.000 0.990 28 E CA 0.824 57.235 56.400 0.018 0.000 0.821 28 E CB -0.004 29.705 29.700 0.015 0.000 0.750 28 E HN 0.177 nan 8.360 nan 0.000 0.477 29 A N 0.010 122.846 122.820 0.026 0.000 2.278 29 A HA 0.326 4.646 4.320 0.000 0.000 0.212 29 A C 1.582 179.183 177.584 0.028 0.000 1.213 29 A CA 0.640 52.693 52.037 0.026 0.000 0.840 29 A CB -0.152 18.866 19.000 0.030 0.000 0.866 29 A HN 0.301 nan 8.150 nan 0.000 0.489 30 G N -1.175 107.643 108.800 0.030 0.000 2.141 30 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 30 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 30 G C 0.063 174.987 174.900 0.039 0.000 0.982 30 G CA 0.293 45.412 45.100 0.032 0.000 0.662 30 G HN 0.431 nan 8.290 nan 0.000 0.527 31 L N 0.198 121.448 121.223 0.046 0.000 2.399 31 L HA 0.535 4.875 4.340 0.000 0.000 0.265 31 L C -0.145 176.767 176.870 0.070 0.000 1.089 31 L CA -0.714 54.160 54.840 0.057 0.000 0.802 31 L CB 0.889 42.985 42.059 0.061 0.000 1.180 31 L HN -0.062 nan 8.230 nan 0.000 0.454 32 D N 2.905 123.354 120.400 0.081 0.000 2.517 32 D HA 0.331 4.971 4.640 0.000 0.000 0.301 32 D C -0.279 176.087 176.300 0.111 0.000 1.202 32 D CA -0.112 53.944 54.000 0.095 0.000 0.910 32 D CB 0.875 41.720 40.800 0.075 0.000 1.021 32 D HN 0.251 nan 8.370 nan 0.000 0.499 33 L N 2.137 123.428 121.223 0.115 0.000 2.417 33 L HA 0.305 4.645 4.340 0.000 0.000 0.268 33 L C -1.724 175.185 176.870 0.064 0.000 1.158 33 L CA -1.411 53.478 54.840 0.082 0.000 0.819 33 L CB 0.419 42.520 42.059 0.071 0.000 1.112 33 L HN -0.011 nan 8.230 nan 0.000 0.458 34 P HA 0.243 nan 4.420 nan 0.000 0.278 34 P C -1.551 175.762 177.300 0.023 0.000 1.238 34 P CA 0.022 63.051 63.100 -0.117 0.000 0.794 34 P CB 0.892 32.430 31.700 -0.269 0.000 0.955 35 Y N -1.841 118.399 120.300 -0.100 0.000 2.725 35 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 35 Y C 0.115 175.964 175.900 -0.086 0.000 1.242 35 Y CA -0.833 57.209 58.100 -0.095 0.000 1.059 35 Y CB 0.393 38.805 38.460 -0.080 0.000 1.306 35 Y HN 0.335 nan 8.280 nan 0.000 0.454 36 S N -0.626 115.108 115.700 0.057 0.000 4.567 36 S HA -0.000 4.470 4.470 0.000 0.000 0.167 36 S C 1.528 176.192 174.600 0.108 0.000 1.007 36 S CA 0.605 58.790 58.200 -0.025 0.000 1.212 36 S CB -0.673 62.476 63.200 -0.085 0.000 1.741 36 S HN 1.264 nan 8.310 nan 0.000 0.689 37 C N 2.786 122.113 119.300 0.044 0.000 2.464 37 C HA 0.482 4.942 4.460 0.000 0.000 0.278 37 C C 1.470 176.479 174.990 0.032 0.000 1.375 37 C CA 0.671 59.703 59.018 0.024 0.000 1.761 37 C CB -1.670 26.057 27.740 -0.022 0.000 1.944 37 C HN 0.776 nan 8.230 nan 0.000 0.509 38 R N -0.162 120.354 120.500 0.028 0.000 3.741 38 R HA -0.227 4.113 4.340 0.000 0.000 0.292 38 R C 0.664 176.904 176.300 -0.101 0.000 1.176 38 R CA 0.652 56.710 56.100 -0.070 0.000 0.794 38 R CB -1.804 28.430 30.300 -0.111 0.000 1.213 38 R HN 0.862 nan 8.270 nan 0.000 0.494 39 A N -0.932 121.842 122.820 -0.077 0.000 2.635 39 A HA 0.508 4.828 4.320 0.000 0.000 0.279 39 A C 1.243 178.787 177.584 -0.067 0.000 1.122 39 A CA 0.704 52.700 52.037 -0.069 0.000 0.965 39 A CB 0.866 19.851 19.000 -0.025 0.000 1.221 39 A HN 0.735 nan 8.150 nan 0.000 0.566 40 G N -1.359 107.391 108.800 -0.084 0.000 2.148 40 G HA2 0.012 3.972 3.960 0.000 0.000 0.254 40 G HA3 0.012 3.972 3.960 0.000 0.000 0.254 40 G C 0.752 175.664 174.900 0.021 0.000 0.981 40 G CA 0.486 45.555 45.100 -0.052 0.000 0.670 40 G HN 1.720 nan 8.290 nan 0.000 0.528 41 A N -0.989 121.833 122.820 0.002 0.000 2.594 41 A HA 0.685 5.005 4.320 0.000 0.000 0.287 41 A C 1.135 178.696 177.584 -0.038 0.000 1.227 41 A CA 1.285 53.357 52.037 0.059 0.000 0.952 41 A CB -0.462 18.566 19.000 0.046 0.000 1.161 41 A HN 2.027 nan 8.150 nan 0.000 0.524 42 C N -2.881 116.258 119.300 -0.268 0.000 3.258 42 C HA 0.815 5.276 4.460 0.000 0.000 0.376 42 C C 0.809 175.245 174.990 -0.923 0.000 1.869 42 C CA 0.332 58.947 59.018 -0.672 0.000 1.189 42 C CB 1.128 28.663 27.740 -0.341 0.000 2.230 42 C HN 0.583 nan 8.230 nan 0.000 0.432 43 S N -0.427 114.810 115.700 -0.772 0.000 2.846 43 S HA 0.215 4.685 4.470 0.000 0.000 0.249 43 S C 0.784 175.279 174.600 -0.174 0.000 1.028 43 S CA 0.389 58.346 58.200 -0.404 0.000 1.043 43 S CB -0.026 63.013 63.200 -0.268 0.000 0.990 43 S HN 0.773 nan 8.310 nan 0.000 0.564 44 S N 1.721 117.317 115.700 -0.174 0.000 2.423 44 S HA -0.082 4.389 4.470 0.000 0.000 0.231 44 S C 1.775 176.327 174.600 -0.081 0.000 1.014 44 S CA 1.264 59.397 58.200 -0.112 0.000 0.965 44 S CB -0.560 62.571 63.200 -0.114 0.000 0.785 44 S HN 0.978 nan 8.310 nan 0.000 0.495 45 C N 1.438 120.703 119.300 -0.058 0.000 2.780 45 C HA 0.777 5.237 4.460 0.000 0.000 0.287 45 C C 1.033 176.012 174.990 -0.020 0.000 1.288 45 C CA -1.495 57.502 59.018 -0.035 0.000 1.713 45 C CB -1.923 25.808 27.740 -0.015 0.000 1.955 45 C HN 0.384 nan 8.230 nan 0.000 0.613 46 A N 1.028 123.847 122.820 -0.001 0.000 2.498 46 A HA 0.583 4.903 4.320 0.000 0.000 0.239 46 A C 0.699 178.351 177.584 0.113 0.000 1.068 46 A CA 0.954 53.034 52.037 0.072 0.000 0.766 46 A CB -0.242 18.810 19.000 0.087 0.000 1.003 46 A HN 1.077 nan 8.150 nan 0.000 0.497 47 G N 0.424 109.315 108.800 0.150 0.000 2.949 47 G HA2 0.587 4.548 3.960 0.000 0.000 0.285 47 G HA3 0.587 4.548 3.960 0.000 0.000 0.285 47 G C -1.059 173.917 174.900 0.127 0.000 1.395 47 G CA -0.692 44.489 45.100 0.134 0.000 0.901 47 G HN 0.771 nan 8.290 nan 0.000 0.519 48 K N 0.014 120.415 120.400 0.002 0.000 2.426 48 K HA 0.551 4.871 4.320 0.000 0.000 0.254 48 K C -0.823 175.717 176.600 -0.101 0.000 0.936 48 K CA -0.542 55.648 56.287 -0.163 0.000 0.801 48 K CB 2.088 34.402 32.500 -0.310 0.000 1.139 48 K HN 0.237 nan 8.250 nan 0.000 0.424 49 V N 4.885 124.739 119.914 -0.100 0.000 2.470 49 V HA 0.041 4.161 4.120 0.000 0.000 0.276 49 V C 0.717 176.764 176.094 -0.078 0.000 1.040 49 V CA 0.360 62.622 62.300 -0.063 0.000 1.008 49 V CB 1.009 32.804 31.823 -0.046 0.000 0.990 49 V HN 0.919 nan 8.190 nan 0.000 0.477 50 E N 2.371 122.537 120.200 -0.056 0.000 2.389 50 E HA 0.155 4.505 4.350 0.000 0.000 0.199 50 E C 0.562 177.137 176.600 -0.041 0.000 0.978 50 E CA 0.230 56.599 56.400 -0.053 0.000 0.912 50 E CB 0.912 30.588 29.700 -0.040 0.000 0.907 50 E HN 0.577 nan 8.360 nan 0.000 0.494 51 S N -0.763 114.916 115.700 -0.036 0.000 2.537 51 S HA 0.560 5.030 4.470 0.000 0.000 0.271 51 S C -0.373 174.203 174.600 -0.040 0.000 1.148 51 S CA 0.054 58.233 58.200 -0.034 0.000 0.868 51 S CB 1.421 64.605 63.200 -0.026 0.000 1.115 51 S HN 0.394 nan 8.310 nan 0.000 0.461 52 G N 3.119 111.890 108.800 -0.049 0.000 2.725 52 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 52 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 52 G C -1.493 173.371 174.900 -0.061 0.000 1.357 52 G CA -0.261 44.798 45.100 -0.069 0.000 0.866 52 G HN 0.786 nan 8.290 nan 0.000 0.548 53 E N -1.087 119.066 120.200 -0.079 0.000 2.343 53 E HA 0.648 4.998 4.350 0.000 0.000 0.270 53 E C 0.044 176.624 176.600 -0.032 0.000 0.895 53 E CA -0.240 56.130 56.400 -0.049 0.000 0.767 53 E CB 2.278 31.949 29.700 -0.048 0.000 1.248 53 E HN 1.530 nan 8.360 nan 0.000 0.440 54 V N -1.824 118.095 119.914 0.009 0.000 3.074 54 V HA 0.622 4.742 4.120 0.000 0.000 0.314 54 V C -0.613 175.528 176.094 0.079 0.000 1.117 54 V CA -0.868 61.463 62.300 0.052 0.000 1.014 54 V CB 2.419 34.274 31.823 0.052 0.000 1.057 54 V HN 0.570 nan 8.190 nan 0.000 0.438 55 D N 2.377 122.863 120.400 0.144 0.000 2.425 55 D HA 0.362 5.002 4.640 0.000 0.000 0.240 55 D C -0.278 176.128 176.300 0.177 0.000 1.080 55 D CA -0.198 53.904 54.000 0.170 0.000 0.836 55 D CB 2.035 42.968 40.800 0.220 0.000 1.125 55 D HN 0.915 nan 8.370 nan 0.000 0.525 56 Q N 1.837 121.699 119.800 0.104 0.000 2.158 56 Q HA 0.261 4.602 4.340 0.000 0.000 0.306 56 Q C 0.316 176.350 176.000 0.056 0.000 0.878 56 Q CA -0.491 55.342 55.803 0.049 0.000 1.136 56 Q CB 0.571 29.316 28.738 0.013 0.000 1.253 56 Q HN 0.051 nan 8.270 nan 0.000 0.441 57 S N 1.253 117.014 115.700 0.101 0.000 2.402 57 S HA -0.197 4.273 4.470 0.000 0.000 0.233 57 S C 1.219 175.859 174.600 0.067 0.000 1.030 57 S CA 1.911 60.162 58.200 0.085 0.000 1.003 57 S CB -0.151 63.113 63.200 0.106 0.000 0.813 57 S HN 0.630 nan 8.310 nan 0.000 0.477 58 D N 1.146 121.587 120.400 0.068 0.000 2.348 58 D HA -0.035 4.605 4.640 0.000 0.000 0.216 58 D C 0.838 177.144 176.300 0.010 0.000 0.970 58 D CA 0.110 54.135 54.000 0.043 0.000 0.889 58 D CB -0.111 40.720 40.800 0.052 0.000 0.912 58 D HN 0.499 nan 8.370 nan 0.000 0.524 59 Q N -0.244 119.555 119.800 -0.001 0.000 2.428 59 Q HA 0.099 4.439 4.340 0.000 0.000 0.276 59 Q C 0.487 176.507 176.000 0.034 0.000 1.059 59 Q CA 0.742 56.550 55.803 0.007 0.000 0.923 59 Q CB 1.079 29.824 28.738 0.012 0.000 1.283 59 Q HN -0.022 nan 8.270 nan 0.000 0.447 60 S N 0.546 116.283 115.700 0.061 0.000 2.817 60 S HA 0.149 4.619 4.470 0.000 0.000 0.262 60 S C 0.576 175.229 174.600 0.088 0.000 1.051 60 S CA -0.298 57.937 58.200 0.059 0.000 1.185 60 S CB -0.368 62.862 63.200 0.050 0.000 1.152 60 S HN 0.579 nan 8.310 nan 0.000 0.653 61 F N 2.819 122.754 119.950 -0.024 0.000 2.262 61 F HA 0.496 5.023 4.527 0.000 0.000 0.292 61 F C 0.493 176.268 175.800 -0.043 0.000 1.081 61 F CA 0.038 58.022 58.000 -0.027 0.000 1.355 61 F CB -0.011 38.974 39.000 -0.026 0.000 1.069 61 F HN 0.069 nan 8.300 nan 0.000 0.506 62 L N 1.851 123.089 121.223 0.024 0.000 2.426 62 L HA 0.153 4.493 4.340 0.000 0.000 0.271 62 L C -0.149 176.652 176.870 -0.114 0.000 1.169 62 L CA -0.727 54.067 54.840 -0.076 0.000 0.836 62 L CB 0.226 42.308 42.059 0.039 0.000 1.112 62 L HN 0.204 nan 8.230 nan 0.000 0.465 63 D N -0.057 120.255 120.400 -0.146 0.000 2.451 63 D HA 0.071 4.712 4.640 0.000 0.000 0.259 63 D C 0.334 176.609 176.300 -0.042 0.000 1.201 63 D CA -0.620 53.320 54.000 -0.101 0.000 1.028 63 D CB 0.646 41.374 40.800 -0.119 0.000 1.095 63 D HN 0.362 nan 8.370 nan 0.000 0.539 64 D N -0.440 119.942 120.400 -0.030 0.000 2.178 64 D HA -0.123 4.517 4.640 0.000 0.000 0.202 64 D C 1.924 178.228 176.300 0.006 0.000 0.974 64 D CA 1.472 55.469 54.000 -0.006 0.000 0.841 64 D CB -0.274 40.522 40.800 -0.007 0.000 0.953 64 D HN 0.532 nan 8.370 nan 0.000 0.478 65 A N 1.193 124.011 122.820 -0.003 0.000 1.877 65 A HA -0.251 4.069 4.320 0.000 0.000 0.216 65 A C 2.182 179.798 177.584 0.054 0.000 1.186 65 A CA 1.461 53.505 52.037 0.012 0.000 0.620 65 A CB -0.635 18.361 19.000 -0.006 0.000 0.822 65 A HN 0.196 nan 8.150 nan 0.000 0.443 66 Q N -1.085 118.746 119.800 0.052 0.000 2.079 66 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 66 Q C 2.235 178.382 176.000 0.246 0.000 0.974 66 Q CA 1.648 57.551 55.803 0.167 0.000 0.840 66 Q CB -0.254 28.477 28.738 -0.011 0.000 0.898 66 Q HN 0.696 nan 8.270 nan 0.000 0.430 67 M N -0.265 119.411 119.600 0.127 0.000 2.159 67 M HA -0.102 4.378 4.480 0.000 0.000 0.263 67 M C 2.197 178.538 176.300 0.069 0.000 1.063 67 M CA 1.409 56.773 55.300 0.107 0.000 1.110 67 M CB -0.445 32.192 32.600 0.063 0.000 1.374 67 M HN 0.372 nan 8.290 nan 0.000 0.411 68 G N 0.563 109.395 108.800 0.054 0.000 2.450 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 68 G C 1.512 176.421 174.900 0.015 0.000 1.130 68 G CA 0.926 46.043 45.100 0.028 0.000 0.760 68 G HN 0.376 nan 8.290 nan 0.000 0.557 69 K N -0.435 119.985 120.400 0.034 0.000 2.444 69 K HA 0.324 4.644 4.320 0.000 0.000 0.193 69 K C 1.550 178.055 176.600 -0.159 0.000 1.024 69 K CA 0.538 56.809 56.287 -0.027 0.000 1.077 69 K CB 0.338 32.870 32.500 0.053 0.000 0.833 69 K HN 0.340 nan 8.250 nan 0.000 0.517 70 G N 0.150 108.885 108.800 -0.108 0.000 2.179 70 G HA2 -0.232 3.729 3.960 0.000 0.000 0.220 70 G HA3 -0.232 3.729 3.960 0.000 0.000 0.220 70 G C -0.113 174.683 174.900 -0.174 0.000 0.990 70 G CA -0.681 44.326 45.100 -0.156 0.000 0.646 70 G HN 0.127 nan 8.290 nan 0.000 0.517 71 F N 0.117 120.066 119.950 -0.001 0.000 2.518 71 F HA 0.542 5.069 4.527 0.000 0.000 0.359 71 F C 0.811 176.615 175.800 0.007 0.000 1.118 71 F CA 0.309 58.311 58.000 0.004 0.000 1.287 71 F CB 1.564 40.566 39.000 0.003 0.000 1.132 71 F HN 0.113 nan 8.300 nan 0.000 0.587 72 V N 5.334 125.375 119.914 0.211 0.000 2.808 72 V HA 0.464 4.584 4.120 0.000 0.000 0.308 72 V C -1.113 175.035 176.094 0.089 0.000 1.099 72 V CA -0.890 61.476 62.300 0.109 0.000 0.920 72 V CB 1.991 33.847 31.823 0.056 0.000 1.014 72 V HN 0.571 nan 8.190 nan 0.000 0.425 73 L N 6.519 127.767 121.223 0.041 0.000 2.282 73 L HA 0.315 4.655 4.340 0.000 0.000 0.287 73 L C 1.729 178.560 176.870 -0.066 0.000 1.075 73 L CA 0.106 54.940 54.840 -0.009 0.000 0.839 73 L CB 1.317 43.363 42.059 -0.023 0.000 1.219 73 L HN 0.940 nan 8.230 nan 0.000 0.434 74 T N -3.021 111.504 114.554 -0.049 0.000 2.977 74 T HA -0.179 4.171 4.350 0.000 0.000 0.271 74 T C 1.744 176.358 174.700 -0.144 0.000 1.105 74 T CA 1.030 63.091 62.100 -0.064 0.000 1.116 74 T CB -0.484 68.372 68.868 -0.020 0.000 0.878 74 T HN 0.838 nan 8.240 nan 0.000 0.509 75 C N 1.472 120.654 119.300 -0.197 0.000 2.456 75 C HA 0.351 4.811 4.460 0.000 0.000 0.279 75 C C 1.862 176.430 174.990 -0.704 0.000 1.427 75 C CA -0.016 58.811 59.018 -0.319 0.000 1.778 75 C CB -1.584 26.008 27.740 -0.247 0.000 1.842 75 C HN 0.581 nan 8.230 nan 0.000 0.531 76 V N -2.327 117.168 119.914 -0.698 0.000 3.017 76 V HA 0.713 4.834 4.120 0.000 0.000 0.354 76 V C 0.338 176.075 176.094 -0.596 0.000 1.389 76 V CA 0.237 61.873 62.300 -1.108 0.000 1.163 76 V CB -1.016 30.446 31.823 -0.602 0.000 1.178 76 V HN 0.577 nan 8.190 nan 0.000 0.547 77 A N 0.337 122.944 122.820 -0.355 0.000 2.288 77 A HA 0.868 5.188 4.320 0.000 0.000 0.320 77 A C -1.060 176.498 177.584 -0.044 0.000 1.217 77 A CA -0.482 51.479 52.037 -0.128 0.000 0.840 77 A CB 0.686 19.661 19.000 -0.040 0.000 1.179 77 A HN 0.419 nan 8.150 nan 0.000 0.504 78 Y N 2.906 123.332 120.300 0.209 0.000 2.334 78 Y HA 0.456 5.006 4.550 0.000 0.000 0.328 78 Y C -1.910 174.058 175.900 0.114 0.000 1.130 78 Y CA -2.493 55.707 58.100 0.167 0.000 1.163 78 Y CB 0.934 39.475 38.460 0.135 0.000 1.207 78 Y HN 0.482 nan 8.280 nan 0.000 0.471 79 P HA 0.082 nan 4.420 nan 0.000 0.280 79 P C 0.248 177.633 177.300 0.142 0.000 1.244 79 P CA -0.295 62.901 63.100 0.160 0.000 0.784 79 P CB 1.241 33.057 31.700 0.193 0.000 0.913 80 T N -1.735 112.788 114.554 -0.053 0.000 3.085 80 T HA 0.311 4.662 4.350 0.000 0.000 0.264 80 T C 0.464 174.813 174.700 -0.585 0.000 1.019 80 T CA -0.130 61.898 62.100 -0.120 0.000 0.910 80 T CB -0.455 68.401 68.868 -0.020 0.000 1.059 80 T HN 0.587 nan 8.240 nan 0.000 0.542 81 S N -0.410 114.707 115.700 -0.972 0.000 2.661 81 S HA 0.488 4.958 4.470 0.000 0.000 0.268 81 S C -1.933 172.191 174.600 -0.793 0.000 1.162 81 S CA -1.018 56.526 58.200 -1.094 0.000 0.817 81 S CB 0.761 63.708 63.200 -0.423 0.000 1.141 81 S HN 0.037 nan 8.310 nan 0.000 0.477 82 D N 0.462 120.654 120.400 -0.346 0.000 2.472 82 D HA 0.456 5.097 4.640 0.000 0.000 0.237 82 D C -0.479 175.770 176.300 -0.085 0.000 1.141 82 D CA 0.432 54.389 54.000 -0.072 0.000 0.875 82 D CB 0.768 41.574 40.800 0.011 0.000 1.192 82 D HN 0.478 nan 8.370 nan 0.000 0.450 83 V N 1.856 121.755 119.914 -0.025 0.000 2.760 83 V HA 0.327 4.447 4.120 0.000 0.000 0.309 83 V C 0.002 176.096 176.094 0.001 0.000 1.077 83 V CA -0.721 61.567 62.300 -0.021 0.000 0.910 83 V CB 2.499 34.315 31.823 -0.011 0.000 1.008 83 V HN 0.488 nan 8.190 nan 0.000 0.424 84 T N 5.824 120.374 114.554 -0.006 0.000 2.771 84 T HA 0.706 5.056 4.350 0.000 0.000 0.281 84 T C -0.448 174.251 174.700 -0.002 0.000 0.982 84 T CA -0.079 62.022 62.100 0.000 0.000 0.978 84 T CB 0.722 69.587 68.868 -0.005 0.000 0.930 84 T HN 0.389 nan 8.240 nan 0.000 0.447 85 I N 3.443 124.019 120.570 0.010 0.000 2.465 85 I HA 0.362 4.532 4.170 0.000 0.000 0.291 85 I C -0.717 175.413 176.117 0.022 0.000 1.014 85 I CA -1.098 60.209 61.300 0.012 0.000 1.093 85 I CB 2.028 40.044 38.000 0.025 0.000 1.267 85 I HN 0.366 nan 8.210 nan 0.000 0.431 86 L N 7.524 128.755 121.223 0.013 0.000 2.315 86 L HA 0.360 4.701 4.340 0.000 0.000 0.283 86 L C 0.643 177.557 176.870 0.074 0.000 1.089 86 L CA 0.409 55.269 54.840 0.032 0.000 0.833 86 L CB 0.684 42.749 42.059 0.009 0.000 1.170 86 L HN 0.760 nan 8.230 nan 0.000 0.442 87 T N 0.945 115.570 114.554 0.118 0.000 2.810 87 T HA 0.323 4.673 4.350 0.000 0.000 0.277 87 T C 0.256 175.119 174.700 0.272 0.000 0.973 87 T CA 0.009 62.220 62.100 0.185 0.000 0.949 87 T CB 0.309 69.335 68.868 0.262 0.000 1.075 87 T HN 0.720 nan 8.240 nan 0.000 0.537 88 H N -0.423 118.683 119.070 0.059 0.000 2.770 88 H HA -0.087 4.469 4.556 0.000 0.000 0.309 88 H C 0.349 175.727 175.328 0.083 0.000 1.206 88 H CA 0.714 56.797 56.048 0.060 0.000 1.147 88 H CB -1.832 27.955 29.762 0.043 0.000 1.422 88 H HN 0.457 nan 8.280 nan 0.000 0.420 89 Q N -0.233 119.682 119.800 0.191 0.000 2.220 89 Q HA 0.078 4.418 4.340 0.000 0.000 0.205 89 Q C 1.874 178.002 176.000 0.213 0.000 0.865 89 Q CA 0.379 56.321 55.803 0.232 0.000 0.960 89 Q CB 0.568 29.489 28.738 0.305 0.000 1.097 89 Q HN 0.764 nan 8.270 nan 0.000 0.493 90 E N 1.175 121.460 120.200 0.141 0.000 2.097 90 E HA -0.208 4.143 4.350 0.000 0.000 0.196 90 E C 1.610 178.330 176.600 0.200 0.000 1.000 90 E CA 1.323 57.799 56.400 0.128 0.000 0.804 90 E CB 0.205 29.965 29.700 0.099 0.000 0.740 90 E HN 0.336 nan 8.360 nan 0.000 0.454 91 A N 0.835 123.767 122.820 0.186 0.000 2.019 91 A HA -0.066 4.254 4.320 0.000 0.000 0.219 91 A C 2.297 179.988 177.584 0.177 0.000 1.164 91 A CA 1.537 53.697 52.037 0.204 0.000 0.644 91 A CB -0.582 18.498 19.000 0.134 0.000 0.805 91 A HN 0.407 nan 8.150 nan 0.000 0.449 92 A N -0.642 122.268 122.820 0.151 0.000 2.168 92 A HA 0.162 4.482 4.320 0.000 0.000 0.215 92 A C 1.885 179.470 177.584 0.002 0.000 1.152 92 A CA 0.960 53.095 52.037 0.163 0.000 0.716 92 A CB -0.439 18.768 19.000 0.344 0.000 0.794 92 A HN 0.477 nan 8.150 nan 0.000 0.465 93 L N -1.921 119.148 121.223 -0.258 0.000 2.492 93 L HA 0.090 4.430 4.340 0.000 0.000 0.223 93 L C 0.426 176.902 176.870 -0.656 0.000 1.132 93 L CA 0.208 54.661 54.840 -0.646 0.000 0.850 93 L CB -0.203 41.315 42.059 -0.902 0.000 0.966 93 L HN 0.408 nan 8.230 nan 0.000 0.454 94 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 94 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 94 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 94 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 94 Y HN 0.000 nan 8.280 nan 0.000 0.758