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_R 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 D N 2.226 122.662 120.400 0.060 0.000 2.383 2 D HA 0.269 4.910 4.640 0.001 0.000 0.248 2 D C 0.513 176.862 176.300 0.083 0.000 1.170 2 D CA -0.489 53.555 54.000 0.074 0.000 0.977 2 D CB 0.755 41.609 40.800 0.090 0.000 1.120 2 D HN 0.683 nan 8.370 nan 0.000 0.481 3 M N 0.439 120.078 119.600 0.065 0.000 2.288 3 M HA 0.084 4.565 4.480 0.001 0.000 0.266 3 M C 1.445 177.793 176.300 0.080 0.000 1.072 3 M CA 0.875 56.209 55.300 0.056 0.000 1.132 3 M CB -0.661 31.962 32.600 0.039 0.000 1.386 3 M HN 0.513 nan 8.290 nan 0.000 0.432 4 L N -0.479 120.799 121.223 0.091 0.000 2.093 4 L HA -0.095 4.245 4.340 0.001 0.000 0.208 4 L C 2.144 179.107 176.870 0.154 0.000 1.085 4 L CA 1.863 56.757 54.840 0.090 0.000 0.755 4 L CB -1.090 41.002 42.059 0.056 0.000 0.904 4 L HN 0.458 nan 8.230 nan 0.000 0.435 5 F N -0.418 119.531 119.950 -0.002 0.000 2.134 5 F HA -0.248 4.279 4.527 0.000 0.000 0.299 5 F C 2.302 178.098 175.800 -0.008 0.000 1.097 5 F CA 0.904 58.901 58.000 -0.006 0.000 1.264 5 F CB 0.024 39.020 39.000 -0.006 0.000 1.001 5 F HN 0.226 nan 8.300 nan 0.000 0.479 6 A N 0.551 123.474 122.820 0.171 0.000 1.858 6 A HA -0.237 4.084 4.320 0.001 0.000 0.216 6 A C 2.115 179.742 177.584 0.071 0.000 1.190 6 A CA 1.917 53.980 52.037 0.043 0.000 0.617 6 A CB -0.697 18.305 19.000 0.004 0.000 0.827 6 A HN 0.388 nan 8.150 nan 0.000 0.443 7 K N -0.954 119.496 120.400 0.083 0.000 2.057 7 K HA -0.107 4.214 4.320 0.001 0.000 0.207 7 K C 2.164 178.809 176.600 0.076 0.000 1.049 7 K CA 1.739 58.069 56.287 0.071 0.000 0.931 7 K CB -0.516 32.022 32.500 0.062 0.000 0.714 7 K HN 0.489 nan 8.250 nan 0.000 0.440 8 T N 1.195 115.809 114.554 0.100 0.000 2.635 8 T HA -0.162 4.189 4.350 0.001 0.000 0.267 8 T C 1.967 176.721 174.700 0.091 0.000 1.040 8 T CA 1.782 63.932 62.100 0.084 0.000 1.156 8 T CB -0.344 68.569 68.868 0.074 0.000 0.863 8 T HN 0.231 nan 8.240 nan 0.000 0.430 9 V N 0.545 120.542 119.914 0.138 0.000 2.548 9 V HA -0.023 4.098 4.120 0.001 0.000 0.249 9 V C 2.281 178.387 176.094 0.020 0.000 1.055 9 V CA 1.200 63.555 62.300 0.093 0.000 1.065 9 V CB -0.636 31.261 31.823 0.124 0.000 0.681 9 V HN 0.336 nan 8.190 nan 0.000 0.462 10 V N 0.300 120.218 119.914 0.007 0.000 2.358 10 V HA -0.157 3.963 4.120 0.001 0.000 0.246 10 V C 2.554 178.660 176.094 0.019 0.000 1.047 10 V CA 2.454 64.734 62.300 -0.033 0.000 1.035 10 V CB -0.360 31.454 31.823 -0.016 0.000 0.658 10 V HN 0.546 nan 8.190 nan 0.000 0.452 11 L N -0.245 121.006 121.223 0.047 0.000 2.109 11 L HA -0.081 4.259 4.340 0.001 0.000 0.207 11 L C 2.724 179.611 176.870 0.029 0.000 1.086 11 L CA 1.354 56.223 54.840 0.049 0.000 0.760 11 L CB -0.827 41.255 42.059 0.038 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.365 123.198 122.820 0.022 0.000 1.908 12 A HA -0.215 4.105 4.320 0.001 0.000 0.218 12 A C 2.536 180.125 177.584 0.009 0.000 1.181 12 A CA 1.914 53.959 52.037 0.013 0.000 0.627 12 A CB -0.709 18.300 19.000 0.016 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.728 122.092 122.820 0.000 0.000 1.930 13 A HA -0.040 4.281 4.320 0.001 0.000 0.217 13 A C 2.422 180.014 177.584 0.014 0.000 1.175 13 A CA 1.968 53.998 52.037 -0.012 0.000 0.627 13 A CB -0.806 18.159 19.000 -0.058 0.000 0.815 13 A HN 0.454 nan 8.150 nan 0.000 0.443 14 S N -0.011 115.716 115.700 0.044 0.000 2.368 14 S HA -0.072 4.398 4.470 0.001 0.000 0.225 14 S C 2.308 176.937 174.600 0.048 0.000 1.030 14 S CA 1.200 59.455 58.200 0.092 0.000 0.999 14 S CB -0.474 62.810 63.200 0.140 0.000 0.844 14 S HN 0.802 nan 8.310 nan 0.000 0.459 15 A N 1.171 124.004 122.820 0.023 0.000 1.883 15 A HA -0.070 4.250 4.320 0.001 0.000 0.217 15 A C 2.354 179.945 177.584 0.011 0.000 1.186 15 A CA 1.658 53.699 52.037 0.006 0.000 0.624 15 A CB -0.967 18.031 19.000 -0.003 0.000 0.822 15 A HN 0.346 nan 8.150 nan 0.000 0.444 16 V N -0.089 119.833 119.914 0.013 0.000 2.343 16 V HA -0.179 3.942 4.120 0.001 0.000 0.247 16 V C 2.819 178.925 176.094 0.021 0.000 1.051 16 V CA 1.976 64.284 62.300 0.013 0.000 1.036 16 V CB -1.465 30.363 31.823 0.008 0.000 0.654 16 V HN 0.624 nan 8.190 nan 0.000 0.451 17 G N -0.465 108.353 108.800 0.030 0.000 2.418 17 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 17 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 17 G C 1.774 176.700 174.900 0.044 0.000 1.158 17 G CA 1.090 46.216 45.100 0.043 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.922 123.766 122.820 0.040 0.000 1.877 18 A HA 0.152 4.473 4.320 0.001 0.000 0.216 18 A C 2.739 180.340 177.584 0.029 0.000 1.186 18 A CA 2.156 54.214 52.037 0.034 0.000 0.620 18 A CB -1.169 17.843 19.000 0.021 0.000 0.822 18 A HN 0.544 nan 8.150 nan 0.000 0.443 19 G N -1.234 107.578 108.800 0.021 0.000 2.422 19 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 19 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 19 G C 1.558 176.470 174.900 0.021 0.000 1.146 19 G CA 1.668 46.779 45.100 0.018 0.000 0.769 19 G HN 0.439 nan 8.290 nan 0.000 0.547 20 T N 1.709 116.276 114.554 0.022 0.000 2.746 20 T HA 0.014 4.364 4.350 0.001 0.000 0.267 20 T C 2.825 177.542 174.700 0.028 0.000 1.039 20 T CA 1.447 63.561 62.100 0.023 0.000 1.142 20 T CB -0.394 68.487 68.868 0.022 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.979 124.819 122.820 0.034 0.000 1.940 21 A HA -0.095 4.226 4.320 0.001 0.000 0.219 21 A C 2.204 179.811 177.584 0.038 0.000 1.176 21 A CA 1.376 53.438 52.037 0.041 0.000 0.631 21 A CB -0.591 18.439 19.000 0.050 0.000 0.814 21 A HN 0.348 nan 8.150 nan 0.000 0.446 22 M N -0.555 119.065 119.600 0.032 0.000 2.549 22 M HA 0.044 4.524 4.480 0.001 0.000 0.260 22 M C 1.779 178.092 176.300 0.021 0.000 1.076 22 M CA 0.709 56.026 55.300 0.027 0.000 1.090 22 M CB -1.099 31.516 32.600 0.025 0.000 1.418 22 M HN 0.435 nan 8.290 nan 0.000 0.486 23 I N 0.470 121.052 120.570 0.020 0.000 2.423 23 I HA -0.253 3.918 4.170 0.001 0.000 0.254 23 I C 2.504 178.630 176.117 0.015 0.000 1.151 23 I CA 0.926 62.236 61.300 0.016 0.000 1.421 23 I CB -0.522 37.487 38.000 0.016 0.000 1.079 23 I HN 0.234 nan 8.210 nan 0.000 0.431 24 A N 1.028 123.859 122.820 0.019 0.000 2.032 24 A HA -0.193 4.128 4.320 0.001 0.000 0.221 24 A C 2.394 179.981 177.584 0.005 0.000 1.165 24 A CA 1.796 53.843 52.037 0.016 0.000 0.645 24 A CB -1.369 17.647 19.000 0.026 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.169 108.634 108.800 0.005 0.000 2.527 25 G HA2 -0.162 3.799 3.960 0.001 0.000 0.219 25 G HA3 -0.162 3.799 3.960 0.001 0.000 0.219 25 G C 1.350 176.249 174.900 -0.001 0.000 1.117 25 G CA 0.949 46.048 45.100 -0.001 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.094 121.665 120.570 0.002 0.000 2.226 26 I HA -0.117 4.053 4.170 0.001 0.000 0.245 26 I C 3.043 179.159 176.117 -0.001 0.000 1.100 26 I CA 1.052 62.353 61.300 0.002 0.000 1.374 26 I CB -0.379 37.623 38.000 0.003 0.000 1.057 26 I HN 0.237 nan 8.210 nan 0.000 0.413 27 G N 1.491 110.289 108.800 -0.004 0.000 2.453 27 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 27 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 27 G C -0.519 174.376 174.900 -0.008 0.000 1.201 27 G CA 0.750 45.845 45.100 -0.008 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.545 28 P HA -0.072 nan 4.420 nan 0.000 0.216 28 P C 2.103 179.402 177.300 -0.000 0.000 1.150 28 P CA 1.770 64.862 63.100 -0.015 0.000 0.843 28 P CB -0.439 31.244 31.700 -0.029 0.000 0.787 29 G N -0.487 108.314 108.800 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 1.602 176.514 174.900 0.020 0.000 1.158 29 G CA 0.802 45.907 45.100 0.009 0.000 0.771 29 G HN 0.162 nan 8.290 nan 0.000 0.545 30 V N 1.415 121.340 119.914 0.018 0.000 2.244 30 V HA -0.034 4.087 4.120 0.001 0.000 0.244 30 V C 3.145 179.269 176.094 0.050 0.000 1.042 30 V CA 2.118 64.435 62.300 0.028 0.000 1.006 30 V CB -1.146 30.683 31.823 0.011 0.000 0.641 30 V HN 0.426 nan 8.190 nan 0.000 0.446 31 G N -1.125 107.697 108.800 0.036 0.000 2.421 31 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 31 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 31 G C 1.504 176.463 174.900 0.098 0.000 1.171 31 G CA 0.736 45.870 45.100 0.057 0.000 0.775 31 G HN 0.558 nan 8.290 nan 0.000 0.543 32 Q N 0.013 119.847 119.800 0.057 0.000 2.167 32 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 32 Q C 2.791 178.820 176.000 0.049 0.000 0.970 32 Q CA 0.887 56.718 55.803 0.045 0.000 0.855 32 Q CB -0.236 28.514 28.738 0.018 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.052 108.887 108.800 0.058 0.000 2.408 33 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 33 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 33 G C 1.148 176.087 174.900 0.063 0.000 1.150 33 G CA 0.541 45.670 45.100 0.048 0.000 0.776 33 G HN 0.342 nan 8.290 nan 0.000 0.542 34 Y N 2.082 122.379 120.300 -0.005 0.000 2.097 34 Y HA -0.091 4.459 4.550 0.001 0.000 0.282 34 Y C 2.949 178.846 175.900 -0.005 0.000 1.152 34 Y CA 1.723 59.820 58.100 -0.005 0.000 1.136 34 Y CB -0.530 37.928 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.523 123.364 122.820 0.035 0.000 1.948 35 A HA -0.197 4.124 4.320 0.001 0.000 0.220 35 A C 2.420 179.941 177.584 -0.105 0.000 1.177 35 A CA 2.208 54.214 52.037 -0.052 0.000 0.636 35 A CB -1.576 17.445 19.000 0.034 0.000 0.815 35 A HN 0.662 nan 8.150 nan 0.000 0.449 36 A N -0.631 122.149 122.820 -0.067 0.000 1.933 36 A HA 0.149 4.470 4.320 0.001 0.000 0.218 36 A C 2.399 179.926 177.584 -0.095 0.000 1.175 36 A CA 1.866 53.866 52.037 -0.062 0.000 0.628 36 A CB -1.312 17.669 19.000 -0.032 0.000 0.814 36 A HN 0.726 nan 8.150 nan 0.000 0.444 37 G N -0.089 108.629 108.800 -0.137 0.000 2.418 37 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 37 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 37 G C 1.582 176.366 174.900 -0.193 0.000 1.158 37 G CA 1.014 46.022 45.100 -0.153 0.000 0.771 37 G HN 0.405 nan 8.290 nan 0.000 0.545 38 K N 1.101 121.319 120.400 -0.303 0.000 2.097 38 K HA 0.057 4.378 4.320 0.001 0.000 0.206 38 K C 2.821 179.339 176.600 -0.137 0.000 1.049 38 K CA 1.145 57.283 56.287 -0.249 0.000 0.933 38 K CB -0.824 31.490 32.500 -0.310 0.000 0.717 38 K HN 0.275 nan 8.250 nan 0.000 0.442 39 A N 1.185 123.937 122.820 -0.114 0.000 1.933 39 A HA -0.115 4.205 4.320 0.001 0.000 0.218 39 A C 2.550 180.100 177.584 -0.057 0.000 1.175 39 A CA 1.541 53.537 52.037 -0.069 0.000 0.628 39 A CB -0.652 18.316 19.000 -0.053 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N 0.078 119.955 119.914 -0.062 0.000 2.261 40 V HA -0.289 3.831 4.120 0.001 0.000 0.246 40 V C 2.576 178.643 176.094 -0.044 0.000 1.047 40 V CA 2.386 64.657 62.300 -0.048 0.000 1.015 40 V CB -0.726 31.069 31.823 -0.047 0.000 0.642 40 V HN 0.824 nan 8.190 nan 0.000 0.446 41 E N 0.103 120.270 120.200 -0.056 0.000 2.070 41 E HA -0.244 4.107 4.350 0.001 0.000 0.197 41 E C 2.274 178.850 176.600 -0.039 0.000 1.004 41 E CA 1.905 58.277 56.400 -0.047 0.000 0.805 41 E CB -0.181 29.483 29.700 -0.060 0.000 0.744 41 E HN 0.563 nan 8.360 nan 0.000 0.451 42 S N 0.055 115.729 115.700 -0.044 0.000 2.383 42 S HA -0.138 4.332 4.470 0.001 0.000 0.227 42 S C 2.077 176.662 174.600 -0.025 0.000 1.026 42 S CA 1.210 59.391 58.200 -0.033 0.000 0.981 42 S CB -0.077 63.102 63.200 -0.034 0.000 0.818 42 S HN 0.465 nan 8.310 nan 0.000 0.472 43 V N -0.104 119.794 119.914 -0.026 0.000 2.719 43 V HA 0.168 4.288 4.120 0.001 0.000 0.252 43 V C 2.246 178.330 176.094 -0.017 0.000 1.065 43 V CA 1.078 63.366 62.300 -0.020 0.000 1.086 43 V CB -1.317 30.494 31.823 -0.019 0.000 0.700 43 V HN 0.372 nan 8.190 nan 0.000 0.467 44 A N 0.958 123.767 122.820 -0.019 0.000 1.902 44 A HA -0.162 4.159 4.320 0.001 0.000 0.217 44 A C 2.527 180.103 177.584 -0.013 0.000 1.181 44 A CA 2.139 54.167 52.037 -0.016 0.000 0.623 44 A CB -0.539 18.451 19.000 -0.017 0.000 0.818 44 A HN 0.587 nan 8.150 nan 0.000 0.443 45 R N -0.411 120.080 120.500 -0.014 0.000 2.075 45 R HA -0.011 4.329 4.340 0.001 0.000 0.220 45 R C -0.048 176.246 176.300 -0.010 0.000 1.118 45 R CA 1.091 57.183 56.100 -0.012 0.000 0.986 45 R CB -0.028 30.264 30.300 -0.013 0.000 0.884 45 R HN 0.605 nan 8.270 nan 0.000 0.439 46 Q N 1.024 120.818 119.800 -0.011 0.000 2.523 46 Q HA 0.280 4.621 4.340 0.001 0.000 0.251 46 Q C -2.399 173.595 176.000 -0.010 0.000 1.033 46 Q CA -2.096 53.701 55.803 -0.009 0.000 0.746 46 Q CB 2.017 30.750 28.738 -0.008 0.000 1.189 46 Q HN 0.197 nan 8.270 nan 0.000 0.508 47 P HA -0.138 nan 4.420 nan 0.000 0.230 47 P C 0.215 177.510 177.300 -0.008 0.000 1.158 47 P CA 0.926 64.020 63.100 -0.009 0.000 0.769 47 P CB 0.482 32.177 31.700 -0.008 0.000 0.807 48 E N 0.974 121.170 120.200 -0.007 0.000 2.204 48 E HA -0.027 4.324 4.350 0.001 0.000 0.194 48 E C 1.812 178.408 176.600 -0.006 0.000 0.989 48 E CA 1.158 57.554 56.400 -0.006 0.000 0.824 48 E CB -0.911 28.786 29.700 -0.005 0.000 0.756 48 E HN 0.203 nan 8.360 nan 0.000 0.477 49 A N 0.948 123.763 122.820 -0.007 0.000 2.532 49 A HA 0.124 4.445 4.320 0.001 0.000 0.273 49 A C 1.564 179.143 177.584 -0.009 0.000 1.342 49 A CA -0.193 51.840 52.037 -0.007 0.000 0.929 49 A CB -0.328 18.667 19.000 -0.008 0.000 1.051 49 A HN 0.064 nan 8.150 nan 0.000 0.521 50 K N 0.146 120.541 120.400 -0.009 0.000 2.057 50 K HA -0.130 4.190 4.320 0.001 0.000 0.207 50 K C 2.030 178.625 176.600 -0.009 0.000 1.049 50 K CA 1.542 57.823 56.287 -0.010 0.000 0.931 50 K CB -0.380 32.115 32.500 -0.009 0.000 0.714 50 K HN 0.454 nan 8.250 nan 0.000 0.440 51 G N 1.205 110.001 108.800 -0.007 0.000 2.476 51 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 51 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 51 G C 1.129 176.025 174.900 -0.006 0.000 1.164 51 G CA 1.252 46.348 45.100 -0.006 0.000 0.768 51 G HN 0.349 nan 8.290 nan 0.000 0.560 52 D N 0.301 120.697 120.400 -0.006 0.000 2.149 52 D HA -0.010 4.630 4.640 0.001 0.000 0.201 52 D C 2.591 178.887 176.300 -0.007 0.000 0.972 52 D CA 0.312 54.309 54.000 -0.005 0.000 0.835 52 D CB -0.018 40.779 40.800 -0.004 0.000 0.966 52 D HN 0.365 nan 8.370 nan 0.000 0.476 53 I N 0.706 121.270 120.570 -0.010 0.000 2.142 53 I HA -0.234 3.937 4.170 0.001 0.000 0.240 53 I C 2.429 178.538 176.117 -0.014 0.000 1.078 53 I CA 0.894 62.186 61.300 -0.014 0.000 1.343 53 I CB -0.072 37.917 38.000 -0.017 0.000 1.046 53 I HN -0.077 nan 8.210 nan 0.000 0.405 54 I N 0.233 120.795 120.570 -0.012 0.000 2.353 54 I HA -0.261 3.910 4.170 0.001 0.000 0.248 54 I C 2.752 178.864 176.117 -0.008 0.000 1.119 54 I CA 1.533 62.826 61.300 -0.012 0.000 1.417 54 I CB -0.286 37.707 38.000 -0.011 0.000 1.078 54 I HN 0.320 nan 8.210 nan 0.000 0.421 55 S N -0.276 115.420 115.700 -0.006 0.000 2.383 55 S HA -0.168 4.303 4.470 0.001 0.000 0.227 55 S C 1.988 176.586 174.600 -0.003 0.000 1.026 55 S CA 1.738 59.936 58.200 -0.004 0.000 0.981 55 S CB -0.853 62.345 63.200 -0.003 0.000 0.818 55 S HN 0.347 nan 8.310 nan 0.000 0.472 56 T N 2.290 116.842 114.554 -0.003 0.000 2.777 56 T HA 0.030 4.380 4.350 0.001 0.000 0.266 56 T C 1.735 176.434 174.700 -0.001 0.000 1.040 56 T CA 1.483 63.582 62.100 -0.001 0.000 1.141 56 T CB -0.418 68.450 68.868 -0.001 0.000 0.868 56 T HN 0.450 nan 8.240 nan 0.000 0.444 57 M N 0.929 120.526 119.600 -0.006 0.000 2.080 57 M HA -0.122 4.358 4.480 0.001 0.000 0.260 57 M C 2.176 178.474 176.300 -0.003 0.000 1.068 57 M CA 1.671 56.966 55.300 -0.007 0.000 1.109 57 M CB -0.314 32.276 32.600 -0.015 0.000 1.342 57 M HN 0.087 nan 8.290 nan 0.000 0.405 58 V N 0.788 120.699 119.914 -0.005 0.000 2.358 58 V HA -0.288 3.832 4.120 0.001 0.000 0.246 58 V C 2.412 178.504 176.094 -0.002 0.000 1.047 58 V CA 1.652 63.950 62.300 -0.004 0.000 1.035 58 V CB -0.719 31.101 31.823 -0.005 0.000 0.658 58 V HN 0.569 nan 8.190 nan 0.000 0.452 59 L N 0.284 121.507 121.223 -0.001 0.000 1.994 59 L HA -0.131 4.210 4.340 0.001 0.000 0.208 59 L C 2.407 179.278 176.870 0.002 0.000 1.071 59 L CA 2.255 57.096 54.840 0.001 0.000 0.745 59 L CB -0.923 41.138 42.059 0.003 0.000 0.892 59 L HN 0.450 nan 8.230 nan 0.000 0.431 60 G N -1.423 107.380 108.800 0.006 0.000 2.408 60 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 60 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 60 G C 1.401 176.307 174.900 0.009 0.000 1.150 60 G CA 0.328 45.434 45.100 0.011 0.000 0.776 60 G HN 0.452 nan 8.290 nan 0.000 0.542 61 Q N 0.099 119.902 119.800 0.006 0.000 2.084 61 Q HA -0.000 4.340 4.340 0.001 0.000 0.202 61 Q C 3.035 179.029 176.000 -0.010 0.000 0.978 61 Q CA 1.116 56.920 55.803 0.002 0.000 0.844 61 Q CB -0.243 28.496 28.738 0.000 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.367 123.180 122.820 -0.011 0.000 1.883 62 A HA -0.173 4.147 4.320 0.001 0.000 0.217 62 A C 2.323 179.890 177.584 -0.027 0.000 1.186 62 A CA 1.553 53.579 52.037 -0.018 0.000 0.624 62 A CB -0.828 18.165 19.000 -0.011 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.142 119.761 119.914 -0.018 0.000 2.332 63 V HA -0.269 3.852 4.120 0.001 0.000 0.248 63 V C 2.997 179.067 176.094 -0.041 0.000 1.055 63 V CA 1.981 64.267 62.300 -0.022 0.000 1.038 63 V CB -1.239 30.581 31.823 -0.005 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.347 122.455 122.820 -0.030 0.000 2.125 64 A HA -0.220 4.100 4.320 0.001 0.000 0.219 64 A C 2.136 179.681 177.584 -0.066 0.000 1.156 64 A CA 1.792 53.807 52.037 -0.037 0.000 0.671 64 A CB -0.431 18.562 19.000 -0.012 0.000 0.794 64 A HN 0.585 nan 8.150 nan 0.000 0.459 65 E N 0.580 120.735 120.200 -0.075 0.000 2.216 65 E HA -0.108 4.242 4.350 0.001 0.000 0.192 65 E C 2.104 178.597 176.600 -0.180 0.000 0.988 65 E CA 1.226 57.569 56.400 -0.095 0.000 0.834 65 E CB -0.278 29.381 29.700 -0.068 0.000 0.772 65 E HN 0.679 nan 8.360 nan 0.000 0.479 66 S N -0.678 114.875 115.700 -0.244 0.000 2.374 66 S HA -0.251 4.220 4.470 0.001 0.000 0.227 66 S C 2.169 176.219 174.600 -0.916 0.000 1.037 66 S CA 1.851 59.757 58.200 -0.490 0.000 1.024 66 S CB -1.341 61.605 63.200 -0.422 0.000 0.861 66 S HN 0.447 nan 8.310 nan 0.000 0.456 67 T N -1.456 112.729 114.554 -0.616 0.000 2.995 67 T HA 0.200 4.550 4.350 0.001 0.000 0.269 67 T C 1.956 176.529 174.700 -0.212 0.000 1.091 67 T CA 0.932 62.757 62.100 -0.458 0.000 1.128 67 T CB -1.004 67.787 68.868 -0.128 0.000 0.891 67 T HN 0.487 nan 8.240 nan 0.000 0.492 68 G N 1.859 110.554 108.800 -0.175 0.000 2.408 68 G HA2 -0.030 3.930 3.960 0.001 0.000 0.217 68 G HA3 -0.030 3.930 3.960 0.001 0.000 0.217 68 G C 1.450 176.311 174.900 -0.065 0.000 1.150 68 G CA 0.566 45.616 45.100 -0.083 0.000 0.776 68 G HN 0.444 nan 8.290 nan 0.000 0.542 69 I N 0.334 120.829 120.570 -0.125 0.000 2.252 69 I HA -0.077 4.093 4.170 0.001 0.000 0.245 69 I C 2.523 178.685 176.117 0.074 0.000 1.102 69 I CA 0.580 61.852 61.300 -0.047 0.000 1.385 69 I CB -1.285 36.672 38.000 -0.072 0.000 1.064 69 I HN 0.138 nan 8.210 nan 0.000 0.414 70 Y N 1.430 121.736 120.300 0.012 0.000 2.128 70 Y HA -0.161 4.389 4.550 0.001 0.000 0.284 70 Y C 3.011 178.919 175.900 0.014 0.000 1.154 70 Y CA 0.853 58.960 58.100 0.011 0.000 1.149 70 Y CB -1.527 36.939 38.460 0.010 0.000 0.976 70 Y HN 0.116 nan 8.280 nan 0.000 0.505 71 S N 0.158 115.964 115.700 0.176 0.000 2.359 71 S HA -0.182 4.289 4.470 0.001 0.000 0.224 71 S C 2.136 176.786 174.600 0.084 0.000 1.035 71 S CA 1.343 59.606 58.200 0.106 0.000 1.018 71 S CB -0.812 62.429 63.200 0.069 0.000 0.876 71 S HN 0.371 nan 8.310 nan 0.000 0.448 72 L N 1.838 123.104 121.223 0.072 0.000 2.079 72 L HA -0.061 4.279 4.340 0.001 0.000 0.210 72 L C 2.142 179.057 176.870 0.075 0.000 1.081 72 L CA 1.551 56.429 54.840 0.063 0.000 0.752 72 L CB -0.623 41.465 42.059 0.047 0.000 0.896 72 L HN 0.128 nan 8.230 nan 0.000 0.433 73 V N -0.402 119.566 119.914 0.089 0.000 2.358 73 V HA -0.264 3.857 4.120 0.001 0.000 0.246 73 V C 2.498 178.631 176.094 0.066 0.000 1.047 73 V CA 1.540 63.888 62.300 0.080 0.000 1.035 73 V CB -0.526 31.353 31.823 0.093 0.000 0.658 73 V HN 0.363 nan 8.190 nan 0.000 0.452 74 I N 0.666 121.276 120.570 0.066 0.000 2.226 74 I HA -0.222 3.948 4.170 0.001 0.000 0.245 74 I C 2.703 178.849 176.117 0.048 0.000 1.100 74 I CA 1.989 63.317 61.300 0.047 0.000 1.374 74 I CB -1.659 36.373 38.000 0.053 0.000 1.057 74 I HN 0.307 nan 8.210 nan 0.000 0.413 75 A N 0.734 123.588 122.820 0.056 0.000 1.902 75 A HA -0.163 4.157 4.320 0.001 0.000 0.217 75 A C 2.387 180.006 177.584 0.058 0.000 1.181 75 A CA 1.358 53.426 52.037 0.051 0.000 0.623 75 A CB -0.834 18.196 19.000 0.050 0.000 0.818 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 L N -0.855 120.424 121.223 0.092 0.000 2.217 76 L HA -0.097 4.244 4.340 0.001 0.000 0.211 76 L C 2.388 179.348 176.870 0.150 0.000 1.107 76 L CA 0.684 55.624 54.840 0.167 0.000 0.783 76 L CB -0.419 41.744 42.059 0.174 0.000 0.919 76 L HN 0.377 nan 8.230 nan 0.000 0.442 77 I N -0.220 120.396 120.570 0.076 0.000 2.163 77 I HA -0.313 3.857 4.170 0.001 0.000 0.240 77 I C 2.401 178.522 176.117 0.008 0.000 1.081 77 I CA 1.358 62.679 61.300 0.035 0.000 1.353 77 I CB -0.189 37.805 38.000 -0.009 0.000 1.054 77 I HN 0.170 nan 8.210 nan 0.000 0.407 78 L N 0.128 121.353 121.223 0.003 0.000 2.079 78 L HA -0.247 4.094 4.340 0.001 0.000 0.210 78 L C 2.417 179.274 176.870 -0.022 0.000 1.081 78 L CA 1.400 56.243 54.840 0.006 0.000 0.752 78 L CB -0.496 41.589 42.059 0.043 0.000 0.896 78 L HN 0.312 nan 8.230 nan 0.000 0.433 79 L N -2.468 118.712 121.223 -0.072 0.000 2.162 79 L HA -0.128 4.213 4.340 0.001 0.000 0.205 79 L C 1.820 178.490 176.870 -0.333 0.000 1.086 79 L CA 1.231 55.920 54.840 -0.252 0.000 0.778 79 L CB -0.271 41.528 42.059 -0.434 0.000 0.928 79 L HN 0.229 nan 8.230 nan 0.000 0.446 80 Y N -1.188 119.116 120.300 0.007 0.000 2.430 80 Y HA 0.396 4.946 4.550 0.001 0.000 0.254 80 Y C 1.112 177.009 175.900 -0.006 0.000 1.088 80 Y CA -0.034 58.067 58.100 0.002 0.000 1.267 80 Y CB 0.794 39.256 38.460 0.002 0.000 1.204 80 Y HN -0.010 nan 8.280 nan 0.000 0.515 81 A N 0.622 123.511 122.820 0.115 0.000 3.176 81 A HA 0.166 4.487 4.320 0.001 0.000 0.265 81 A C -0.748 176.829 177.584 -0.012 0.000 0.936 81 A CA -0.526 51.540 52.037 0.049 0.000 1.033 81 A CB -0.402 18.620 19.000 0.038 0.000 1.158 81 A HN 0.196 nan 8.150 nan 0.000 0.485 82 N N 2.130 120.823 118.700 -0.012 0.000 2.438 82 N HA 0.083 4.823 4.740 0.001 0.000 0.267 82 N C -1.518 173.928 175.510 -0.107 0.000 1.222 82 N CA -0.663 52.356 53.050 -0.051 0.000 0.930 82 N CB 1.301 39.797 38.487 0.015 0.000 1.083 82 N HN 0.251 nan 8.380 nan 0.000 0.476 83 P HA 0.025 nan 4.420 nan 0.000 0.240 83 P C 0.766 177.909 177.300 -0.261 0.000 1.190 83 P CA 0.691 63.601 63.100 -0.316 0.000 0.781 83 P CB 0.084 31.508 31.700 -0.460 0.000 0.931 84 F N 0.502 120.455 119.950 0.005 0.000 2.317 84 F HA -0.075 4.452 4.527 0.001 0.000 0.293 84 F C 2.507 178.309 175.800 0.004 0.000 1.085 84 F CA 0.490 58.491 58.000 0.003 0.000 1.390 84 F CB -0.848 38.153 39.000 0.002 0.000 1.077 84 F HN -0.288 nan 8.300 nan 0.000 0.517 85 V N -1.261 118.767 119.914 0.190 0.000 2.469 85 V HA -0.163 3.958 4.120 0.001 0.000 0.251 85 V C 2.107 178.247 176.094 0.076 0.000 1.064 85 V CA 2.144 64.511 62.300 0.112 0.000 1.066 85 V CB -1.755 30.115 31.823 0.078 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N -0.015 108.821 108.800 0.060 0.000 2.511 86 G HA2 0.041 4.001 3.960 0.001 0.000 0.217 86 G HA3 0.041 4.001 3.960 0.001 0.000 0.217 86 G C 1.434 176.361 174.900 0.044 0.000 1.133 86 G CA 0.545 45.669 45.100 0.040 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.237 121.501 121.223 0.068 0.000 2.552 87 L HA 0.253 4.594 4.340 0.001 0.000 0.227 87 L C 0.674 177.576 176.870 0.054 0.000 1.146 87 L CA -0.115 54.766 54.840 0.067 0.000 0.858 87 L CB -0.200 41.924 42.059 0.108 0.000 0.969 87 L HN 0.094 nan 8.230 nan 0.000 0.451 88 L N 0.543 121.798 121.223 0.053 0.000 2.319 88 L HA 0.415 4.755 4.340 0.001 0.000 0.280 88 L C 1.050 177.934 176.870 0.024 0.000 1.099 88 L CA -0.002 54.859 54.840 0.035 0.000 0.828 88 L CB 0.538 42.619 42.059 0.038 0.000 1.150 88 L HN 0.236 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.014 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 45.106 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925