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 1yce_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 D N 2.127 122.570 120.400 0.072 0.000 2.383 2 D HA 0.289 4.930 4.640 0.001 0.000 0.248 2 D C 0.550 176.902 176.300 0.087 0.000 1.170 2 D CA -0.511 53.537 54.000 0.079 0.000 0.977 2 D CB 0.776 41.632 40.800 0.093 0.000 1.120 2 D HN 0.671 nan 8.370 nan 0.000 0.481 3 M N 0.584 120.224 119.600 0.066 0.000 2.288 3 M HA 0.094 4.574 4.480 0.001 0.000 0.266 3 M C 1.398 177.746 176.300 0.080 0.000 1.072 3 M CA 0.915 56.249 55.300 0.057 0.000 1.132 3 M CB -0.658 31.965 32.600 0.040 0.000 1.386 3 M HN 0.536 nan 8.290 nan 0.000 0.432 4 L N -0.435 120.842 121.223 0.090 0.000 2.056 4 L HA -0.093 4.247 4.340 0.001 0.000 0.207 4 L C 2.150 179.111 176.870 0.151 0.000 1.078 4 L CA 1.868 56.761 54.840 0.088 0.000 0.749 4 L CB -1.096 40.995 42.059 0.053 0.000 0.901 4 L HN 0.465 nan 8.230 nan 0.000 0.433 5 F N -0.398 119.551 119.950 -0.002 0.000 2.134 5 F HA -0.247 4.280 4.527 0.001 0.000 0.299 5 F C 2.299 178.095 175.800 -0.007 0.000 1.097 5 F CA 0.912 58.909 58.000 -0.005 0.000 1.264 5 F CB 0.018 39.014 39.000 -0.006 0.000 1.001 5 F HN 0.228 nan 8.300 nan 0.000 0.479 6 A N 0.593 123.514 122.820 0.169 0.000 1.858 6 A HA -0.238 4.082 4.320 0.001 0.000 0.216 6 A C 2.125 179.749 177.584 0.066 0.000 1.190 6 A CA 1.928 53.987 52.037 0.037 0.000 0.617 6 A CB -0.715 18.287 19.000 0.002 0.000 0.827 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 K N -0.978 119.470 120.400 0.081 0.000 2.057 7 K HA -0.109 4.211 4.320 0.001 0.000 0.207 7 K C 2.169 178.815 176.600 0.076 0.000 1.049 7 K CA 1.742 58.071 56.287 0.070 0.000 0.931 7 K CB -0.523 32.014 32.500 0.062 0.000 0.714 7 K HN 0.492 nan 8.250 nan 0.000 0.440 8 T N 1.217 115.830 114.554 0.100 0.000 2.665 8 T HA -0.160 4.190 4.350 0.001 0.000 0.268 8 T C 1.969 176.724 174.700 0.091 0.000 1.035 8 T CA 1.784 63.935 62.100 0.086 0.000 1.151 8 T CB -0.339 68.579 68.868 0.083 0.000 0.862 8 T HN 0.235 nan 8.240 nan 0.000 0.438 9 V N 0.522 120.517 119.914 0.135 0.000 2.548 9 V HA -0.025 4.096 4.120 0.001 0.000 0.249 9 V C 2.281 178.386 176.094 0.018 0.000 1.055 9 V CA 1.206 63.559 62.300 0.089 0.000 1.065 9 V CB -0.653 31.240 31.823 0.117 0.000 0.681 9 V HN 0.336 nan 8.190 nan 0.000 0.462 10 V N 0.333 120.250 119.914 0.006 0.000 2.358 10 V HA -0.156 3.964 4.120 0.001 0.000 0.246 10 V C 2.565 178.673 176.094 0.022 0.000 1.047 10 V CA 2.441 64.722 62.300 -0.031 0.000 1.035 10 V CB -0.379 31.438 31.823 -0.011 0.000 0.658 10 V HN 0.543 nan 8.190 nan 0.000 0.452 11 L N -0.210 121.041 121.223 0.047 0.000 2.109 11 L HA -0.082 4.258 4.340 0.001 0.000 0.207 11 L C 2.726 179.613 176.870 0.028 0.000 1.086 11 L CA 1.364 56.233 54.840 0.048 0.000 0.760 11 L CB -0.837 41.245 42.059 0.038 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.368 123.202 122.820 0.022 0.000 1.908 12 A HA -0.201 4.120 4.320 0.001 0.000 0.218 12 A C 2.537 180.126 177.584 0.009 0.000 1.181 12 A CA 1.871 53.917 52.037 0.014 0.000 0.627 12 A CB -0.686 18.324 19.000 0.017 0.000 0.818 12 A HN 0.399 nan 8.150 nan 0.000 0.445 13 A N -0.653 122.167 122.820 0.000 0.000 1.930 13 A HA -0.036 4.285 4.320 0.001 0.000 0.217 13 A C 2.417 180.009 177.584 0.014 0.000 1.175 13 A CA 1.953 53.983 52.037 -0.011 0.000 0.627 13 A CB -0.797 18.171 19.000 -0.055 0.000 0.815 13 A HN 0.458 nan 8.150 nan 0.000 0.443 14 S N 0.088 115.814 115.700 0.043 0.000 2.368 14 S HA -0.083 4.387 4.470 0.001 0.000 0.225 14 S C 2.313 176.939 174.600 0.044 0.000 1.030 14 S CA 1.230 59.482 58.200 0.087 0.000 0.999 14 S CB -0.498 62.775 63.200 0.121 0.000 0.844 14 S HN 0.806 nan 8.310 nan 0.000 0.459 15 A N 1.206 124.038 122.820 0.020 0.000 1.883 15 A HA -0.069 4.251 4.320 0.001 0.000 0.217 15 A C 2.361 179.951 177.584 0.009 0.000 1.186 15 A CA 1.661 53.700 52.037 0.003 0.000 0.624 15 A CB -0.976 18.021 19.000 -0.005 0.000 0.822 15 A HN 0.345 nan 8.150 nan 0.000 0.444 16 V N -0.089 119.832 119.914 0.011 0.000 2.343 16 V HA -0.180 3.941 4.120 0.001 0.000 0.247 16 V C 2.816 178.921 176.094 0.019 0.000 1.051 16 V CA 1.975 64.281 62.300 0.011 0.000 1.036 16 V CB -1.464 30.363 31.823 0.007 0.000 0.654 16 V HN 0.624 nan 8.190 nan 0.000 0.451 17 G N -0.469 108.348 108.800 0.028 0.000 2.418 17 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 17 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 17 G C 1.774 176.698 174.900 0.040 0.000 1.158 17 G CA 1.081 46.205 45.100 0.040 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.925 123.767 122.820 0.036 0.000 1.877 18 A HA 0.154 4.474 4.320 0.001 0.000 0.216 18 A C 2.738 180.337 177.584 0.025 0.000 1.186 18 A CA 2.149 54.204 52.037 0.030 0.000 0.620 18 A CB -1.166 17.843 19.000 0.015 0.000 0.822 18 A HN 0.543 nan 8.150 nan 0.000 0.443 19 G N -1.188 107.623 108.800 0.018 0.000 2.422 19 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 19 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 19 G C 1.554 176.465 174.900 0.019 0.000 1.146 19 G CA 1.674 46.784 45.100 0.016 0.000 0.769 19 G HN 0.443 nan 8.290 nan 0.000 0.547 20 T N 1.733 116.299 114.554 0.020 0.000 2.746 20 T HA 0.015 4.365 4.350 0.001 0.000 0.267 20 T C 2.822 177.538 174.700 0.026 0.000 1.039 20 T CA 1.436 63.548 62.100 0.021 0.000 1.142 20 T CB -0.395 68.486 68.868 0.021 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.952 124.791 122.820 0.032 0.000 1.940 21 A HA -0.090 4.231 4.320 0.001 0.000 0.219 21 A C 2.205 179.811 177.584 0.036 0.000 1.176 21 A CA 1.358 53.418 52.037 0.039 0.000 0.631 21 A CB -0.596 18.432 19.000 0.047 0.000 0.814 21 A HN 0.334 nan 8.150 nan 0.000 0.446 22 M N -0.528 119.090 119.600 0.030 0.000 2.549 22 M HA 0.046 4.527 4.480 0.001 0.000 0.260 22 M C 1.775 178.086 176.300 0.019 0.000 1.076 22 M CA 0.705 56.020 55.300 0.026 0.000 1.090 22 M CB -1.090 31.524 32.600 0.024 0.000 1.418 22 M HN 0.440 nan 8.290 nan 0.000 0.486 23 I N 0.318 120.900 120.570 0.019 0.000 2.454 23 I HA -0.242 3.928 4.170 0.001 0.000 0.254 23 I C 2.463 178.588 176.117 0.013 0.000 1.156 23 I CA 0.863 62.172 61.300 0.015 0.000 1.433 23 I CB -0.515 37.494 38.000 0.014 0.000 1.082 23 I HN 0.222 nan 8.210 nan 0.000 0.432 24 A N 1.042 123.872 122.820 0.017 0.000 2.032 24 A HA -0.184 4.137 4.320 0.001 0.000 0.221 24 A C 2.389 179.974 177.584 0.002 0.000 1.165 24 A CA 1.764 53.809 52.037 0.013 0.000 0.645 24 A CB -1.335 17.678 19.000 0.023 0.000 0.807 24 A HN 0.487 nan 8.150 nan 0.000 0.453 25 G N -0.131 108.671 108.800 0.003 0.000 2.527 25 G HA2 -0.157 3.803 3.960 0.001 0.000 0.219 25 G HA3 -0.157 3.803 3.960 0.001 0.000 0.219 25 G C 1.346 176.245 174.900 -0.002 0.000 1.117 25 G CA 0.942 46.040 45.100 -0.002 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.107 121.677 120.570 0.001 0.000 2.208 26 I HA -0.120 4.050 4.170 0.001 0.000 0.245 26 I C 3.037 179.152 176.117 -0.002 0.000 1.097 26 I CA 1.055 62.355 61.300 0.001 0.000 1.363 26 I CB -0.375 37.626 38.000 0.002 0.000 1.051 26 I HN 0.236 nan 8.210 nan 0.000 0.413 27 G N 1.490 110.286 108.800 -0.006 0.000 2.453 27 G HA2 -0.163 3.798 3.960 0.001 0.000 0.215 27 G HA3 -0.163 3.798 3.960 0.001 0.000 0.215 27 G C -0.520 174.373 174.900 -0.011 0.000 1.201 27 G CA 0.718 45.812 45.100 -0.010 0.000 0.784 27 G HN 0.291 nan 8.290 nan 0.000 0.545 28 P HA -0.063 nan 4.420 nan 0.000 0.216 28 P C 2.106 179.405 177.300 -0.001 0.000 1.150 28 P CA 1.745 64.835 63.100 -0.016 0.000 0.843 28 P CB -0.427 31.256 31.700 -0.030 0.000 0.787 29 G N -0.450 108.351 108.800 0.001 0.000 2.418 29 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 29 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 29 G C 1.603 176.515 174.900 0.020 0.000 1.158 29 G CA 0.808 45.914 45.100 0.009 0.000 0.771 29 G HN 0.158 nan 8.290 nan 0.000 0.545 30 V N 1.418 121.343 119.914 0.018 0.000 2.244 30 V HA -0.036 4.084 4.120 0.001 0.000 0.244 30 V C 3.142 179.266 176.094 0.050 0.000 1.042 30 V CA 2.126 64.443 62.300 0.028 0.000 1.006 30 V CB -1.145 30.684 31.823 0.010 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.446 31 G N -1.179 107.641 108.800 0.033 0.000 2.402 31 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 31 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 31 G C 1.503 176.461 174.900 0.097 0.000 1.162 31 G CA 0.686 45.816 45.100 0.051 0.000 0.777 31 G HN 0.556 nan 8.290 nan 0.000 0.539 32 Q N 0.019 119.854 119.800 0.058 0.000 2.167 32 Q HA 0.010 4.350 4.340 0.001 0.000 0.202 32 Q C 2.792 178.824 176.000 0.053 0.000 0.970 32 Q CA 0.880 56.712 55.803 0.049 0.000 0.855 32 Q CB -0.225 28.526 28.738 0.021 0.000 0.911 32 Q HN 0.462 nan 8.270 nan 0.000 0.438 33 G N 0.067 108.904 108.800 0.061 0.000 2.408 33 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 33 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 33 G C 1.156 176.094 174.900 0.063 0.000 1.150 33 G CA 0.524 45.653 45.100 0.049 0.000 0.776 33 G HN 0.354 nan 8.290 nan 0.000 0.542 34 Y N 2.056 122.353 120.300 -0.006 0.000 2.097 34 Y HA -0.095 4.456 4.550 0.000 0.000 0.282 34 Y C 2.945 178.842 175.900 -0.005 0.000 1.152 34 Y CA 1.822 59.919 58.100 -0.005 0.000 1.136 34 Y CB -0.468 37.989 38.460 -0.005 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.552 123.413 122.820 0.069 0.000 1.940 35 A HA -0.192 4.129 4.320 0.001 0.000 0.219 35 A C 2.408 179.937 177.584 -0.092 0.000 1.176 35 A CA 2.142 54.166 52.037 -0.022 0.000 0.631 35 A CB -1.568 17.465 19.000 0.056 0.000 0.814 35 A HN 0.668 nan 8.150 nan 0.000 0.446 36 A N -0.610 122.174 122.820 -0.059 0.000 1.930 36 A HA 0.149 4.470 4.320 0.001 0.000 0.217 36 A C 2.400 179.928 177.584 -0.095 0.000 1.175 36 A CA 1.863 53.865 52.037 -0.059 0.000 0.627 36 A CB -1.313 17.669 19.000 -0.030 0.000 0.815 36 A HN 0.721 nan 8.150 nan 0.000 0.443 37 G N -0.096 108.620 108.800 -0.140 0.000 2.418 37 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 37 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 37 G C 1.577 176.359 174.900 -0.197 0.000 1.158 37 G CA 1.016 46.020 45.100 -0.160 0.000 0.771 37 G HN 0.404 nan 8.290 nan 0.000 0.545 38 K N 1.110 121.328 120.400 -0.304 0.000 2.097 38 K HA 0.060 4.380 4.320 0.001 0.000 0.206 38 K C 2.814 179.336 176.600 -0.132 0.000 1.049 38 K CA 1.143 57.283 56.287 -0.245 0.000 0.933 38 K CB -0.832 31.486 32.500 -0.303 0.000 0.717 38 K HN 0.275 nan 8.250 nan 0.000 0.442 39 A N 1.161 123.916 122.820 -0.108 0.000 1.933 39 A HA -0.114 4.206 4.320 0.001 0.000 0.218 39 A C 2.543 180.094 177.584 -0.055 0.000 1.175 39 A CA 1.527 53.525 52.037 -0.065 0.000 0.628 39 A CB -0.652 18.317 19.000 -0.051 0.000 0.814 39 A HN 0.056 nan 8.150 nan 0.000 0.444 40 V N -0.027 119.850 119.914 -0.061 0.000 2.295 40 V HA -0.274 3.846 4.120 0.001 0.000 0.246 40 V C 2.544 178.611 176.094 -0.045 0.000 1.049 40 V CA 2.340 64.611 62.300 -0.048 0.000 1.024 40 V CB -0.657 31.137 31.823 -0.048 0.000 0.648 40 V HN 0.774 nan 8.190 nan 0.000 0.447 41 E N 0.082 120.247 120.200 -0.057 0.000 2.038 41 E HA -0.223 4.127 4.350 0.001 0.000 0.195 41 E C 2.336 178.913 176.600 -0.038 0.000 1.000 41 E CA 1.822 58.192 56.400 -0.049 0.000 0.803 41 E CB -0.117 29.544 29.700 -0.064 0.000 0.750 41 E HN 0.584 nan 8.360 nan 0.000 0.448 42 S N 0.186 115.861 115.700 -0.042 0.000 2.383 42 S HA -0.144 4.326 4.470 0.001 0.000 0.227 42 S C 2.125 176.711 174.600 -0.024 0.000 1.026 42 S CA 1.260 59.442 58.200 -0.030 0.000 0.981 42 S CB -0.158 63.024 63.200 -0.031 0.000 0.818 42 S HN 0.420 nan 8.310 nan 0.000 0.472 43 V N 0.194 120.093 119.914 -0.025 0.000 2.667 43 V HA 0.097 4.218 4.120 0.001 0.000 0.252 43 V C 2.287 178.371 176.094 -0.017 0.000 1.065 43 V CA 1.113 63.401 62.300 -0.019 0.000 1.083 43 V CB -1.442 30.370 31.823 -0.019 0.000 0.692 43 V HN 0.395 nan 8.190 nan 0.000 0.468 44 A N 0.802 123.611 122.820 -0.019 0.000 1.855 44 A HA -0.154 4.167 4.320 0.001 0.000 0.215 44 A C 2.522 180.098 177.584 -0.013 0.000 1.191 44 A CA 1.961 53.989 52.037 -0.016 0.000 0.613 44 A CB -0.647 18.343 19.000 -0.017 0.000 0.829 44 A HN 0.488 nan 8.150 nan 0.000 0.442 45 R N -0.568 119.923 120.500 -0.014 0.000 2.092 45 R HA -0.068 4.273 4.340 0.001 0.000 0.231 45 R C 0.276 176.570 176.300 -0.010 0.000 1.119 45 R CA 1.537 57.630 56.100 -0.012 0.000 0.970 45 R CB -0.072 30.221 30.300 -0.013 0.000 0.864 45 R HN 0.641 nan 8.270 nan 0.000 0.440 46 Q N -0.489 119.304 119.800 -0.011 0.000 2.928 46 Q HA 0.204 4.544 4.340 0.001 0.000 0.353 46 Q C -2.153 173.842 176.000 -0.009 0.000 0.870 46 Q CA -1.584 54.213 55.803 -0.009 0.000 0.963 46 Q CB 1.876 30.609 28.738 -0.009 0.000 1.419 46 Q HN 0.229 nan 8.270 nan 0.000 0.396 47 P HA -0.207 nan 4.420 nan 0.000 0.217 47 P C 0.479 177.775 177.300 -0.007 0.000 1.148 47 P CA 1.387 64.481 63.100 -0.009 0.000 0.828 47 P CB 0.442 32.137 31.700 -0.008 0.000 0.783 48 E N -0.394 119.802 120.200 -0.006 0.000 2.418 48 E HA 0.006 4.356 4.350 0.001 0.000 0.197 48 E C 1.862 178.459 176.600 -0.005 0.000 1.026 48 E CA 0.928 57.325 56.400 -0.005 0.000 0.862 48 E CB -0.766 28.931 29.700 -0.004 0.000 0.799 48 E HN 0.254 nan 8.360 nan 0.000 0.518 49 A N 0.298 123.114 122.820 -0.006 0.000 2.308 49 A HA 0.072 4.392 4.320 0.001 0.000 0.217 49 A C 1.732 179.311 177.584 -0.007 0.000 1.216 49 A CA 0.032 52.065 52.037 -0.006 0.000 0.864 49 A CB -0.172 18.824 19.000 -0.007 0.000 0.902 49 A HN 0.077 nan 8.150 nan 0.000 0.499 50 K N 0.315 120.710 120.400 -0.008 0.000 2.077 50 K HA -0.233 4.087 4.320 0.001 0.000 0.213 50 K C 2.009 178.605 176.600 -0.008 0.000 1.051 50 K CA 1.933 58.215 56.287 -0.009 0.000 0.929 50 K CB -0.600 31.895 32.500 -0.008 0.000 0.715 50 K HN 0.425 nan 8.250 nan 0.000 0.451 51 G N 1.100 109.896 108.800 -0.006 0.000 2.599 51 G HA2 -0.328 3.632 3.960 0.001 0.000 0.219 51 G HA3 -0.328 3.632 3.960 0.001 0.000 0.219 51 G C 1.041 175.938 174.900 -0.004 0.000 1.193 51 G CA 1.599 46.696 45.100 -0.005 0.000 0.778 51 G HN 0.411 nan 8.290 nan 0.000 0.589 52 D N 0.276 120.673 120.400 -0.004 0.000 2.224 52 D HA -0.004 4.637 4.640 0.001 0.000 0.205 52 D C 2.554 178.851 176.300 -0.005 0.000 0.965 52 D CA 0.256 54.254 54.000 -0.003 0.000 0.852 52 D CB -0.116 40.683 40.800 -0.003 0.000 0.947 52 D HN 0.414 nan 8.370 nan 0.000 0.494 53 I N 0.543 121.109 120.570 -0.007 0.000 2.142 53 I HA -0.235 3.936 4.170 0.001 0.000 0.240 53 I C 2.358 178.469 176.117 -0.011 0.000 1.078 53 I CA 0.936 62.229 61.300 -0.011 0.000 1.343 53 I CB -0.106 37.885 38.000 -0.015 0.000 1.046 53 I HN -0.073 nan 8.210 nan 0.000 0.405 54 I N 0.320 120.884 120.570 -0.010 0.000 2.315 54 I HA -0.262 3.908 4.170 0.001 0.000 0.248 54 I C 2.769 178.882 176.117 -0.006 0.000 1.117 54 I CA 1.541 62.835 61.300 -0.009 0.000 1.404 54 I CB -0.248 37.747 38.000 -0.009 0.000 1.071 54 I HN 0.319 nan 8.210 nan 0.000 0.419 55 S N -0.315 115.382 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.305 4.470 0.001 0.000 0.227 55 S C 1.991 176.590 174.600 -0.001 0.000 1.026 55 S CA 1.727 59.925 58.200 -0.002 0.000 0.981 55 S CB -0.826 62.373 63.200 -0.002 0.000 0.818 55 S HN 0.351 nan 8.310 nan 0.000 0.472 56 T N 2.309 116.862 114.554 -0.001 0.000 2.777 56 T HA 0.029 4.380 4.350 0.001 0.000 0.266 56 T C 1.746 176.447 174.700 0.002 0.000 1.040 56 T CA 1.473 63.574 62.100 0.002 0.000 1.141 56 T CB -0.415 68.454 68.868 0.002 0.000 0.868 56 T HN 0.437 nan 8.240 nan 0.000 0.444 57 M N 0.946 120.545 119.600 -0.002 0.000 2.086 57 M HA -0.119 4.361 4.480 0.001 0.000 0.261 57 M C 2.194 178.494 176.300 0.001 0.000 1.067 57 M CA 1.664 56.963 55.300 -0.002 0.000 1.116 57 M CB -0.329 32.264 32.600 -0.011 0.000 1.348 57 M HN 0.092 nan 8.290 nan 0.000 0.407 58 V N 0.821 120.734 119.914 -0.001 0.000 2.358 58 V HA -0.290 3.830 4.120 0.001 0.000 0.246 58 V C 2.429 178.523 176.094 0.000 0.000 1.047 58 V CA 1.619 63.919 62.300 -0.001 0.000 1.035 58 V CB -0.714 31.107 31.823 -0.002 0.000 0.658 58 V HN 0.566 nan 8.190 nan 0.000 0.452 59 L N 0.289 121.513 121.223 0.002 0.000 2.017 59 L HA -0.130 4.211 4.340 0.001 0.000 0.208 59 L C 2.397 179.269 176.870 0.004 0.000 1.073 59 L CA 2.303 57.144 54.840 0.003 0.000 0.745 59 L CB -0.958 41.103 42.059 0.004 0.000 0.894 59 L HN 0.451 nan 8.230 nan 0.000 0.432 60 G N -1.358 107.447 108.800 0.008 0.000 2.408 60 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 60 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 60 G C 1.399 176.305 174.900 0.010 0.000 1.150 60 G CA 0.323 45.430 45.100 0.012 0.000 0.776 60 G HN 0.460 nan 8.290 nan 0.000 0.542 61 Q N 0.137 119.942 119.800 0.009 0.000 2.119 61 Q HA 0.006 4.346 4.340 0.001 0.000 0.201 61 Q C 3.033 179.028 176.000 -0.008 0.000 0.972 61 Q CA 1.101 56.907 55.803 0.005 0.000 0.847 61 Q CB -0.246 28.494 28.738 0.004 0.000 0.903 61 Q HN 0.471 nan 8.270 nan 0.000 0.433 62 A N 0.439 123.254 122.820 -0.008 0.000 1.883 62 A HA -0.174 4.146 4.320 0.001 0.000 0.217 62 A C 2.335 179.904 177.584 -0.024 0.000 1.186 62 A CA 1.576 53.605 52.037 -0.015 0.000 0.624 62 A CB -0.836 18.159 19.000 -0.008 0.000 0.822 62 A HN 0.222 nan 8.150 nan 0.000 0.444 63 V N -0.153 119.752 119.914 -0.016 0.000 2.332 63 V HA -0.263 3.858 4.120 0.001 0.000 0.248 63 V C 2.994 179.063 176.094 -0.041 0.000 1.055 63 V CA 1.963 64.250 62.300 -0.021 0.000 1.038 63 V CB -1.244 30.575 31.823 -0.006 0.000 0.651 63 V HN 0.621 nan 8.190 nan 0.000 0.450 64 A N -0.271 122.530 122.820 -0.031 0.000 2.125 64 A HA -0.219 4.101 4.320 0.001 0.000 0.219 64 A C 2.138 179.683 177.584 -0.065 0.000 1.156 64 A CA 1.791 53.805 52.037 -0.038 0.000 0.671 64 A CB -0.427 18.565 19.000 -0.013 0.000 0.794 64 A HN 0.591 nan 8.150 nan 0.000 0.459 65 E N 0.588 120.745 120.200 -0.072 0.000 2.285 65 E HA -0.106 4.244 4.350 0.001 0.000 0.194 65 E C 2.075 178.575 176.600 -0.168 0.000 0.997 65 E CA 1.233 57.580 56.400 -0.089 0.000 0.845 65 E CB -0.296 29.368 29.700 -0.061 0.000 0.782 65 E HN 0.664 nan 8.360 nan 0.000 0.491 66 S N -0.635 114.927 115.700 -0.229 0.000 2.374 66 S HA -0.254 4.216 4.470 0.001 0.000 0.227 66 S C 2.176 176.257 174.600 -0.865 0.000 1.037 66 S CA 1.890 59.819 58.200 -0.451 0.000 1.024 66 S CB -1.369 61.595 63.200 -0.393 0.000 0.861 66 S HN 0.453 nan 8.310 nan 0.000 0.456 67 T N -1.510 112.679 114.554 -0.609 0.000 2.995 67 T HA 0.200 4.551 4.350 0.001 0.000 0.269 67 T C 1.958 176.527 174.700 -0.219 0.000 1.091 67 T CA 0.955 62.766 62.100 -0.480 0.000 1.128 67 T CB -1.010 67.764 68.868 -0.157 0.000 0.891 67 T HN 0.488 nan 8.240 nan 0.000 0.492 68 G N 1.828 110.524 108.800 -0.173 0.000 2.408 68 G HA2 -0.025 3.935 3.960 0.001 0.000 0.217 68 G HA3 -0.025 3.935 3.960 0.001 0.000 0.217 68 G C 1.448 176.314 174.900 -0.056 0.000 1.150 68 G CA 0.567 45.620 45.100 -0.079 0.000 0.776 68 G HN 0.444 nan 8.290 nan 0.000 0.542 69 I N 0.351 120.858 120.570 -0.106 0.000 2.252 69 I HA -0.075 4.095 4.170 0.001 0.000 0.245 69 I C 2.526 178.702 176.117 0.098 0.000 1.102 69 I CA 0.531 61.817 61.300 -0.023 0.000 1.385 69 I CB -1.301 36.676 38.000 -0.037 0.000 1.064 69 I HN 0.135 nan 8.210 nan 0.000 0.414 70 Y N 1.349 121.656 120.300 0.011 0.000 2.128 70 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 70 Y C 3.031 178.939 175.900 0.014 0.000 1.154 70 Y CA 0.837 58.943 58.100 0.011 0.000 1.149 70 Y CB -1.527 36.939 38.460 0.009 0.000 0.976 70 Y HN 0.111 nan 8.280 nan 0.000 0.505 71 S N 0.107 115.913 115.700 0.175 0.000 2.359 71 S HA -0.181 4.290 4.470 0.001 0.000 0.224 71 S C 2.145 176.794 174.600 0.082 0.000 1.035 71 S CA 1.338 59.601 58.200 0.104 0.000 1.018 71 S CB -0.781 62.459 63.200 0.066 0.000 0.876 71 S HN 0.368 nan 8.310 nan 0.000 0.448 72 L N 1.746 123.013 121.223 0.073 0.000 2.079 72 L HA -0.061 4.280 4.340 0.001 0.000 0.210 72 L C 2.120 179.035 176.870 0.075 0.000 1.081 72 L CA 1.574 56.452 54.840 0.064 0.000 0.752 72 L CB -0.620 41.469 42.059 0.050 0.000 0.896 72 L HN 0.133 nan 8.230 nan 0.000 0.433 73 V N -0.409 119.558 119.914 0.088 0.000 2.358 73 V HA -0.260 3.861 4.120 0.001 0.000 0.246 73 V C 2.501 178.632 176.094 0.062 0.000 1.047 73 V CA 1.506 63.852 62.300 0.077 0.000 1.035 73 V CB -0.542 31.333 31.823 0.085 0.000 0.658 73 V HN 0.360 nan 8.190 nan 0.000 0.452 74 I N 0.713 121.320 120.570 0.062 0.000 2.226 74 I HA -0.226 3.944 4.170 0.001 0.000 0.245 74 I C 2.711 178.854 176.117 0.043 0.000 1.100 74 I CA 1.997 63.322 61.300 0.043 0.000 1.374 74 I CB -1.633 36.396 38.000 0.048 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.750 123.601 122.820 0.052 0.000 1.902 75 A HA -0.165 4.155 4.320 0.001 0.000 0.217 75 A C 2.386 180.000 177.584 0.049 0.000 1.181 75 A CA 1.368 53.431 52.037 0.044 0.000 0.623 75 A CB -0.836 18.191 19.000 0.045 0.000 0.818 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 L N -0.839 120.435 121.223 0.084 0.000 2.217 76 L HA -0.089 4.252 4.340 0.001 0.000 0.211 76 L C 2.379 179.334 176.870 0.141 0.000 1.107 76 L CA 0.635 55.569 54.840 0.158 0.000 0.783 76 L CB -0.395 41.771 42.059 0.177 0.000 0.919 76 L HN 0.381 nan 8.230 nan 0.000 0.442 77 I N -0.234 120.379 120.570 0.071 0.000 2.163 77 I HA -0.316 3.855 4.170 0.001 0.000 0.240 77 I C 2.384 178.503 176.117 0.002 0.000 1.081 77 I CA 1.381 62.700 61.300 0.031 0.000 1.353 77 I CB -0.181 37.814 38.000 -0.009 0.000 1.054 77 I HN 0.171 nan 8.210 nan 0.000 0.407 78 L N 0.133 121.354 121.223 -0.004 0.000 2.079 78 L HA -0.242 4.098 4.340 0.001 0.000 0.210 78 L C 2.401 179.250 176.870 -0.034 0.000 1.081 78 L CA 1.363 56.201 54.840 -0.003 0.000 0.752 78 L CB -0.469 41.610 42.059 0.035 0.000 0.896 78 L HN 0.303 nan 8.230 nan 0.000 0.433 79 L N -2.520 118.648 121.223 -0.091 0.000 2.162 79 L HA -0.122 4.219 4.340 0.001 0.000 0.205 79 L C 1.808 178.457 176.870 -0.369 0.000 1.086 79 L CA 1.220 55.892 54.840 -0.279 0.000 0.778 79 L CB -0.286 41.480 42.059 -0.488 0.000 0.928 79 L HN 0.229 nan 8.230 nan 0.000 0.446 80 Y N -1.116 119.188 120.300 0.006 0.000 2.430 80 Y HA 0.397 4.948 4.550 0.001 0.000 0.254 80 Y C 1.141 177.037 175.900 -0.007 0.000 1.088 80 Y CA -0.036 58.065 58.100 0.002 0.000 1.267 80 Y CB 0.795 39.256 38.460 0.002 0.000 1.204 80 Y HN -0.008 nan 8.280 nan 0.000 0.515 81 A N 0.649 123.537 122.820 0.114 0.000 3.176 81 A HA 0.165 4.486 4.320 0.001 0.000 0.265 81 A C -0.741 176.836 177.584 -0.012 0.000 0.936 81 A CA -0.529 51.537 52.037 0.048 0.000 1.033 81 A CB -0.406 18.616 19.000 0.037 0.000 1.158 81 A HN 0.196 nan 8.150 nan 0.000 0.485 82 N N 2.098 120.790 118.700 -0.014 0.000 2.438 82 N HA 0.081 4.821 4.740 0.001 0.000 0.267 82 N C -1.536 173.909 175.510 -0.107 0.000 1.222 82 N CA -0.665 52.353 53.050 -0.053 0.000 0.930 82 N CB 1.295 39.788 38.487 0.010 0.000 1.083 82 N HN 0.241 nan 8.380 nan 0.000 0.476 83 P HA 0.036 nan 4.420 nan 0.000 0.240 83 P C 0.747 177.885 177.300 -0.271 0.000 1.190 83 P CA 0.676 63.589 63.100 -0.311 0.000 0.781 83 P CB 0.081 31.512 31.700 -0.449 0.000 0.931 84 F N 0.477 120.429 119.950 0.003 0.000 2.317 84 F HA -0.073 4.455 4.527 0.000 0.000 0.293 84 F C 2.490 178.292 175.800 0.002 0.000 1.085 84 F CA 0.502 58.503 58.000 0.001 0.000 1.390 84 F CB -0.957 38.042 39.000 -0.000 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.285 118.736 119.914 0.178 0.000 2.469 85 V HA -0.156 3.964 4.120 0.001 0.000 0.251 85 V C 2.122 178.260 176.094 0.072 0.000 1.064 85 V CA 2.116 64.480 62.300 0.107 0.000 1.066 85 V CB -1.768 30.099 31.823 0.074 0.000 0.667 85 V HN 0.335 nan 8.190 nan 0.000 0.461 86 G N -0.015 108.819 108.800 0.056 0.000 2.511 86 G HA2 0.040 4.000 3.960 0.001 0.000 0.217 86 G HA3 0.040 4.000 3.960 0.001 0.000 0.217 86 G C 1.437 176.362 174.900 0.042 0.000 1.133 86 G CA 0.529 45.651 45.100 0.037 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.251 121.513 121.223 0.065 0.000 2.552 87 L HA 0.249 4.589 4.340 0.001 0.000 0.227 87 L C 0.695 177.597 176.870 0.052 0.000 1.146 87 L CA -0.109 54.770 54.840 0.065 0.000 0.858 87 L CB -0.192 41.930 42.059 0.105 0.000 0.969 87 L HN 0.094 nan 8.230 nan 0.000 0.451 88 L N 0.560 121.815 121.223 0.052 0.000 2.319 88 L HA 0.403 4.744 4.340 0.001 0.000 0.280 88 L C 1.044 177.928 176.870 0.023 0.000 1.099 88 L CA 0.004 54.864 54.840 0.034 0.000 0.828 88 L CB 0.499 42.580 42.059 0.037 0.000 1.150 88 L HN 0.241 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.013 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925