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_K 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 D N 2.113 122.560 120.400 0.078 0.000 2.383 2 D HA 0.282 4.924 4.640 0.004 0.000 0.248 2 D C 0.538 176.891 176.300 0.090 0.000 1.170 2 D CA -0.493 53.558 54.000 0.084 0.000 0.977 2 D CB 0.771 41.630 40.800 0.098 0.000 1.120 2 D HN 0.684 nan 8.370 nan 0.000 0.481 3 M N 0.512 120.154 119.600 0.069 0.000 2.288 3 M HA 0.089 4.571 4.480 0.004 0.000 0.266 3 M C 1.430 177.780 176.300 0.083 0.000 1.072 3 M CA 0.890 56.225 55.300 0.058 0.000 1.132 3 M CB -0.591 32.034 32.600 0.041 0.000 1.386 3 M HN 0.522 nan 8.290 nan 0.000 0.432 4 L N -0.441 120.839 121.223 0.094 0.000 2.093 4 L HA -0.090 4.252 4.340 0.004 0.000 0.208 4 L C 2.139 179.106 176.870 0.163 0.000 1.085 4 L CA 1.863 56.759 54.840 0.094 0.000 0.755 4 L CB -1.064 41.031 42.059 0.059 0.000 0.904 4 L HN 0.469 nan 8.230 nan 0.000 0.435 5 F N -0.405 119.545 119.950 -0.001 0.000 2.134 5 F HA -0.244 4.285 4.527 0.004 0.000 0.299 5 F C 2.292 178.089 175.800 -0.005 0.000 1.097 5 F CA 0.875 58.873 58.000 -0.004 0.000 1.264 5 F CB 0.028 39.025 39.000 -0.005 0.000 1.001 5 F HN 0.230 nan 8.300 nan 0.000 0.479 6 A N 0.627 123.542 122.820 0.159 0.000 1.858 6 A HA -0.239 4.084 4.320 0.004 0.000 0.216 6 A C 2.115 179.738 177.584 0.065 0.000 1.190 6 A CA 1.931 53.985 52.037 0.027 0.000 0.617 6 A CB -0.711 18.286 19.000 -0.005 0.000 0.827 6 A HN 0.392 nan 8.150 nan 0.000 0.443 7 K N -0.973 119.476 120.400 0.082 0.000 2.057 7 K HA -0.108 4.214 4.320 0.004 0.000 0.207 7 K C 2.169 178.817 176.600 0.081 0.000 1.049 7 K CA 1.744 58.075 56.287 0.073 0.000 0.931 7 K CB -0.518 32.020 32.500 0.064 0.000 0.714 7 K HN 0.486 nan 8.250 nan 0.000 0.440 8 T N 1.181 115.799 114.554 0.108 0.000 2.635 8 T HA -0.162 4.190 4.350 0.004 0.000 0.267 8 T C 1.962 176.722 174.700 0.101 0.000 1.040 8 T CA 1.778 63.936 62.100 0.097 0.000 1.156 8 T CB -0.339 68.587 68.868 0.098 0.000 0.863 8 T HN 0.230 nan 8.240 nan 0.000 0.430 9 V N 0.578 120.578 119.914 0.143 0.000 2.548 9 V HA -0.033 4.090 4.120 0.004 0.000 0.249 9 V C 2.288 178.397 176.094 0.024 0.000 1.055 9 V CA 1.247 63.604 62.300 0.094 0.000 1.065 9 V CB -0.646 31.245 31.823 0.114 0.000 0.681 9 V HN 0.338 nan 8.190 nan 0.000 0.462 10 V N 0.312 120.235 119.914 0.014 0.000 2.358 10 V HA -0.162 3.960 4.120 0.004 0.000 0.246 10 V C 2.554 178.669 176.094 0.035 0.000 1.047 10 V CA 2.466 64.756 62.300 -0.017 0.000 1.035 10 V CB -0.380 31.448 31.823 0.008 0.000 0.658 10 V HN 0.549 nan 8.190 nan 0.000 0.452 11 L N -0.220 121.036 121.223 0.055 0.000 2.109 11 L HA -0.079 4.263 4.340 0.004 0.000 0.207 11 L C 2.716 179.605 176.870 0.033 0.000 1.086 11 L CA 1.341 56.213 54.840 0.053 0.000 0.760 11 L CB -0.824 41.259 42.059 0.040 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.366 123.202 122.820 0.027 0.000 1.908 12 A HA -0.205 4.117 4.320 0.004 0.000 0.218 12 A C 2.538 180.130 177.584 0.013 0.000 1.181 12 A CA 1.892 53.939 52.037 0.018 0.000 0.627 12 A CB -0.707 18.306 19.000 0.022 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.445 13 A N -0.781 122.042 122.820 0.005 0.000 1.930 13 A HA -0.032 4.290 4.320 0.004 0.000 0.217 13 A C 2.420 180.015 177.584 0.017 0.000 1.175 13 A CA 1.941 53.973 52.037 -0.008 0.000 0.627 13 A CB -0.790 18.178 19.000 -0.053 0.000 0.815 13 A HN 0.447 nan 8.150 nan 0.000 0.443 14 S N -0.058 115.671 115.700 0.048 0.000 2.368 14 S HA -0.073 4.399 4.470 0.004 0.000 0.225 14 S C 2.316 176.944 174.600 0.047 0.000 1.030 14 S CA 1.204 59.459 58.200 0.091 0.000 0.999 14 S CB -0.465 62.811 63.200 0.127 0.000 0.844 14 S HN 0.800 nan 8.310 nan 0.000 0.459 15 A N 1.147 123.981 122.820 0.023 0.000 1.883 15 A HA -0.074 4.248 4.320 0.004 0.000 0.217 15 A C 2.350 179.941 177.584 0.011 0.000 1.186 15 A CA 1.678 53.719 52.037 0.006 0.000 0.624 15 A CB -0.977 18.022 19.000 -0.003 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.074 119.848 119.914 0.013 0.000 2.343 16 V HA -0.184 3.939 4.120 0.004 0.000 0.247 16 V C 2.820 178.926 176.094 0.020 0.000 1.051 16 V CA 1.986 64.294 62.300 0.013 0.000 1.036 16 V CB -1.485 30.343 31.823 0.009 0.000 0.654 16 V HN 0.625 nan 8.190 nan 0.000 0.451 17 G N -0.462 108.356 108.800 0.029 0.000 2.418 17 G HA2 -0.211 3.751 3.960 0.004 0.000 0.217 17 G HA3 -0.211 3.751 3.960 0.004 0.000 0.217 17 G C 1.775 176.701 174.900 0.042 0.000 1.158 17 G CA 1.099 46.224 45.100 0.042 0.000 0.771 17 G HN 0.607 nan 8.290 nan 0.000 0.545 18 A N 0.917 123.761 122.820 0.039 0.000 1.877 18 A HA 0.153 4.475 4.320 0.004 0.000 0.216 18 A C 2.741 180.342 177.584 0.029 0.000 1.186 18 A CA 2.159 54.216 52.037 0.034 0.000 0.620 18 A CB -1.175 17.838 19.000 0.021 0.000 0.822 18 A HN 0.549 nan 8.150 nan 0.000 0.443 19 G N -1.198 107.614 108.800 0.021 0.000 2.422 19 G HA2 -0.147 3.815 3.960 0.004 0.000 0.218 19 G HA3 -0.147 3.815 3.960 0.004 0.000 0.218 19 G C 1.555 176.468 174.900 0.021 0.000 1.146 19 G CA 1.676 46.788 45.100 0.019 0.000 0.769 19 G HN 0.443 nan 8.290 nan 0.000 0.547 20 T N 1.738 116.305 114.554 0.022 0.000 2.746 20 T HA 0.011 4.363 4.350 0.004 0.000 0.267 20 T C 2.824 177.540 174.700 0.027 0.000 1.039 20 T CA 1.451 63.564 62.100 0.022 0.000 1.142 20 T CB -0.402 68.478 68.868 0.021 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.975 124.815 122.820 0.034 0.000 1.940 21 A HA -0.092 4.230 4.320 0.004 0.000 0.219 21 A C 2.206 179.813 177.584 0.038 0.000 1.176 21 A CA 1.363 53.425 52.037 0.041 0.000 0.631 21 A CB -0.600 18.430 19.000 0.049 0.000 0.814 21 A HN 0.340 nan 8.150 nan 0.000 0.446 22 M N -0.574 119.046 119.600 0.032 0.000 2.549 22 M HA 0.037 4.520 4.480 0.004 0.000 0.260 22 M C 1.777 178.089 176.300 0.021 0.000 1.076 22 M CA 0.730 56.046 55.300 0.028 0.000 1.090 22 M CB -1.116 31.499 32.600 0.026 0.000 1.418 22 M HN 0.435 nan 8.290 nan 0.000 0.486 23 I N 0.406 120.989 120.570 0.020 0.000 2.454 23 I HA -0.242 3.931 4.170 0.004 0.000 0.254 23 I C 2.491 178.616 176.117 0.014 0.000 1.156 23 I CA 0.879 62.189 61.300 0.016 0.000 1.433 23 I CB -0.520 37.489 38.000 0.015 0.000 1.082 23 I HN 0.227 nan 8.210 nan 0.000 0.432 24 A N 1.016 123.847 122.820 0.018 0.000 2.032 24 A HA -0.186 4.136 4.320 0.004 0.000 0.221 24 A C 2.399 179.986 177.584 0.004 0.000 1.165 24 A CA 1.773 53.819 52.037 0.015 0.000 0.645 24 A CB -1.364 17.652 19.000 0.026 0.000 0.807 24 A HN 0.487 nan 8.150 nan 0.000 0.453 25 G N -0.160 108.643 108.800 0.005 0.000 2.527 25 G HA2 -0.159 3.804 3.960 0.004 0.000 0.219 25 G HA3 -0.159 3.804 3.960 0.004 0.000 0.219 25 G C 1.352 176.252 174.900 -0.001 0.000 1.117 25 G CA 0.938 46.038 45.100 -0.001 0.000 0.759 25 G HN 0.547 nan 8.290 nan 0.000 0.556 26 I N 1.105 121.676 120.570 0.002 0.000 2.208 26 I HA -0.124 4.049 4.170 0.004 0.000 0.245 26 I C 3.038 179.154 176.117 -0.001 0.000 1.097 26 I CA 1.063 62.364 61.300 0.002 0.000 1.363 26 I CB -0.361 37.641 38.000 0.003 0.000 1.051 26 I HN 0.240 nan 8.210 nan 0.000 0.413 27 G N 1.477 110.274 108.800 -0.005 0.000 2.453 27 G HA2 -0.167 3.796 3.960 0.004 0.000 0.215 27 G HA3 -0.167 3.796 3.960 0.004 0.000 0.215 27 G C -0.532 174.362 174.900 -0.010 0.000 1.201 27 G CA 0.720 45.815 45.100 -0.009 0.000 0.784 27 G HN 0.293 nan 8.290 nan 0.000 0.545 28 P HA -0.064 nan 4.420 nan 0.000 0.216 28 P C 2.109 179.409 177.300 -0.000 0.000 1.150 28 P CA 1.754 64.845 63.100 -0.015 0.000 0.843 28 P CB -0.451 31.232 31.700 -0.029 0.000 0.787 29 G N -0.418 108.383 108.800 0.002 0.000 2.418 29 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 29 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 29 G C 1.612 176.525 174.900 0.020 0.000 1.158 29 G CA 0.803 45.909 45.100 0.010 0.000 0.771 29 G HN 0.163 nan 8.290 nan 0.000 0.545 30 V N 1.400 121.325 119.914 0.019 0.000 2.244 30 V HA -0.033 4.089 4.120 0.004 0.000 0.244 30 V C 3.143 179.268 176.094 0.051 0.000 1.042 30 V CA 2.128 64.445 62.300 0.029 0.000 1.006 30 V CB -1.130 30.699 31.823 0.011 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.446 31 G N -1.197 107.623 108.800 0.033 0.000 2.402 31 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 31 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 31 G C 1.507 176.466 174.900 0.099 0.000 1.162 31 G CA 0.726 45.856 45.100 0.051 0.000 0.777 31 G HN 0.553 nan 8.290 nan 0.000 0.539 32 Q N -0.008 119.827 119.800 0.059 0.000 2.167 32 Q HA 0.018 4.361 4.340 0.004 0.000 0.202 32 Q C 2.786 178.819 176.000 0.055 0.000 0.970 32 Q CA 0.899 56.732 55.803 0.050 0.000 0.855 32 Q CB -0.231 28.520 28.738 0.022 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N -0.011 108.826 108.800 0.062 0.000 2.408 33 G HA2 -0.291 3.671 3.960 0.004 0.000 0.217 33 G HA3 -0.291 3.671 3.960 0.004 0.000 0.217 33 G C 1.143 176.080 174.900 0.063 0.000 1.150 33 G CA 0.544 45.674 45.100 0.050 0.000 0.776 33 G HN 0.357 nan 8.290 nan 0.000 0.542 34 Y N 2.054 122.350 120.300 -0.005 0.000 2.097 34 Y HA -0.103 4.449 4.550 0.003 0.000 0.282 34 Y C 2.950 178.848 175.900 -0.005 0.000 1.152 34 Y CA 1.866 59.963 58.100 -0.005 0.000 1.136 34 Y CB -0.480 37.977 38.460 -0.005 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.548 123.417 122.820 0.081 0.000 1.940 35 A HA -0.192 4.130 4.320 0.004 0.000 0.219 35 A C 2.407 179.940 177.584 -0.085 0.000 1.176 35 A CA 2.146 54.176 52.037 -0.012 0.000 0.631 35 A CB -1.573 17.467 19.000 0.066 0.000 0.814 35 A HN 0.672 nan 8.150 nan 0.000 0.446 36 A N -0.612 122.176 122.820 -0.054 0.000 1.933 36 A HA 0.148 4.470 4.320 0.004 0.000 0.218 36 A C 2.397 179.927 177.584 -0.091 0.000 1.175 36 A CA 1.865 53.868 52.037 -0.055 0.000 0.628 36 A CB -1.306 17.676 19.000 -0.029 0.000 0.814 36 A HN 0.721 nan 8.150 nan 0.000 0.444 37 G N -0.121 108.598 108.800 -0.134 0.000 2.418 37 G HA2 -0.191 3.771 3.960 0.004 0.000 0.217 37 G HA3 -0.191 3.771 3.960 0.004 0.000 0.217 37 G C 1.576 176.361 174.900 -0.192 0.000 1.158 37 G CA 1.024 46.031 45.100 -0.155 0.000 0.771 37 G HN 0.395 nan 8.290 nan 0.000 0.545 38 K N 1.132 121.355 120.400 -0.295 0.000 2.097 38 K HA 0.065 4.388 4.320 0.004 0.000 0.206 38 K C 2.811 179.333 176.600 -0.130 0.000 1.049 38 K CA 1.160 57.302 56.287 -0.241 0.000 0.933 38 K CB -0.892 31.429 32.500 -0.298 0.000 0.717 38 K HN 0.272 nan 8.250 nan 0.000 0.442 39 A N 1.101 123.858 122.820 -0.106 0.000 1.933 39 A HA -0.115 4.207 4.320 0.004 0.000 0.218 39 A C 2.542 180.094 177.584 -0.054 0.000 1.175 39 A CA 1.547 53.546 52.037 -0.063 0.000 0.628 39 A CB -0.656 18.316 19.000 -0.047 0.000 0.814 39 A HN 0.055 nan 8.150 nan 0.000 0.444 40 V N -0.007 119.870 119.914 -0.060 0.000 2.295 40 V HA -0.282 3.840 4.120 0.004 0.000 0.246 40 V C 2.551 178.619 176.094 -0.045 0.000 1.049 40 V CA 2.361 64.632 62.300 -0.047 0.000 1.024 40 V CB -0.680 31.114 31.823 -0.048 0.000 0.648 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 E N -0.148 120.018 120.200 -0.057 0.000 2.085 41 E HA -0.221 4.132 4.350 0.004 0.000 0.194 41 E C 2.302 178.879 176.600 -0.039 0.000 0.994 41 E CA 1.712 58.082 56.400 -0.049 0.000 0.801 41 E CB -0.087 29.576 29.700 -0.063 0.000 0.743 41 E HN 0.572 nan 8.360 nan 0.000 0.453 42 S N -0.149 115.526 115.700 -0.042 0.000 2.387 42 S HA -0.113 4.360 4.470 0.004 0.000 0.226 42 S C 2.071 176.656 174.600 -0.024 0.000 1.026 42 S CA 1.058 59.239 58.200 -0.032 0.000 0.972 42 S CB 0.053 63.233 63.200 -0.033 0.000 0.814 42 S HN 0.408 nan 8.310 nan 0.000 0.477 43 V N 0.492 120.391 119.914 -0.025 0.000 2.548 43 V HA 0.066 4.188 4.120 0.004 0.000 0.249 43 V C 2.329 178.413 176.094 -0.017 0.000 1.055 43 V CA 1.215 63.503 62.300 -0.019 0.000 1.065 43 V CB -1.491 30.321 31.823 -0.018 0.000 0.681 43 V HN 0.389 nan 8.190 nan 0.000 0.462 44 A N 1.118 123.926 122.820 -0.019 0.000 1.902 44 A HA -0.151 4.171 4.320 0.004 0.000 0.217 44 A C 2.471 180.047 177.584 -0.014 0.000 1.181 44 A CA 2.084 54.111 52.037 -0.016 0.000 0.623 44 A CB -0.434 18.555 19.000 -0.018 0.000 0.818 44 A HN 0.589 nan 8.150 nan 0.000 0.443 45 R N -0.897 119.594 120.500 -0.015 0.000 2.090 45 R HA 0.052 4.394 4.340 0.004 0.000 0.219 45 R C 0.147 176.441 176.300 -0.010 0.000 1.100 45 R CA 0.900 56.992 56.100 -0.012 0.000 0.991 45 R CB 0.005 30.297 30.300 -0.013 0.000 0.893 45 R HN 0.447 nan 8.270 nan 0.000 0.443 46 Q N 0.624 120.418 119.800 -0.011 0.000 2.842 46 Q HA 0.217 4.559 4.340 0.004 0.000 0.323 46 Q C -2.269 173.726 176.000 -0.009 0.000 1.111 46 Q CA -1.754 54.043 55.803 -0.009 0.000 1.047 46 Q CB 1.242 29.975 28.738 -0.009 0.000 1.280 46 Q HN 0.053 nan 8.270 nan 0.000 0.475 47 P HA -0.229 nan 4.420 nan 0.000 0.218 47 P C 0.606 177.902 177.300 -0.007 0.000 1.150 47 P CA 1.579 64.674 63.100 -0.008 0.000 0.841 47 P CB 0.447 32.142 31.700 -0.007 0.000 0.784 48 E N -0.213 119.983 120.200 -0.006 0.000 2.107 48 E HA -0.011 4.341 4.350 0.004 0.000 0.191 48 E C 1.695 178.291 176.600 -0.005 0.000 0.982 48 E CA 1.166 57.563 56.400 -0.005 0.000 0.809 48 E CB -1.037 28.660 29.700 -0.004 0.000 0.756 48 E HN 0.169 nan 8.360 nan 0.000 0.459 49 A N 0.992 123.808 122.820 -0.006 0.000 2.579 49 A HA 0.113 4.436 4.320 0.004 0.000 0.273 49 A C 1.515 179.095 177.584 -0.007 0.000 1.363 49 A CA -0.141 51.892 52.037 -0.006 0.000 0.953 49 A CB -0.417 18.580 19.000 -0.006 0.000 1.034 49 A HN 0.058 nan 8.150 nan 0.000 0.536 50 K N -0.015 120.380 120.400 -0.008 0.000 2.148 50 K HA -0.100 4.222 4.320 0.004 0.000 0.204 50 K C 1.960 178.556 176.600 -0.007 0.000 1.050 50 K CA 1.351 57.633 56.287 -0.009 0.000 0.942 50 K CB -0.269 32.226 32.500 -0.008 0.000 0.724 50 K HN 0.475 nan 8.250 nan 0.000 0.446 51 G N 1.244 110.041 108.800 -0.006 0.000 2.453 51 G HA2 -0.259 3.703 3.960 0.004 0.000 0.215 51 G HA3 -0.259 3.703 3.960 0.004 0.000 0.215 51 G C 1.064 175.961 174.900 -0.005 0.000 1.201 51 G CA 1.079 46.176 45.100 -0.005 0.000 0.784 51 G HN 0.299 nan 8.290 nan 0.000 0.545 52 D N 0.585 120.983 120.400 -0.004 0.000 2.097 52 D HA -0.080 4.562 4.640 0.004 0.000 0.195 52 D C 2.563 178.860 176.300 -0.005 0.000 0.989 52 D CA 0.499 54.497 54.000 -0.003 0.000 0.827 52 D CB -0.246 40.552 40.800 -0.003 0.000 0.966 52 D HN 0.346 nan 8.370 nan 0.000 0.456 53 I N 0.753 121.319 120.570 -0.007 0.000 2.118 53 I HA -0.290 3.882 4.170 0.004 0.000 0.241 53 I C 2.459 178.570 176.117 -0.010 0.000 1.070 53 I CA 1.070 62.363 61.300 -0.011 0.000 1.327 53 I CB -0.143 37.848 38.000 -0.015 0.000 1.034 53 I HN -0.031 nan 8.210 nan 0.000 0.405 54 I N 0.052 120.616 120.570 -0.010 0.000 2.353 54 I HA -0.266 3.907 4.170 0.004 0.000 0.248 54 I C 2.747 178.860 176.117 -0.006 0.000 1.119 54 I CA 1.540 62.834 61.300 -0.009 0.000 1.417 54 I CB -0.294 37.701 38.000 -0.009 0.000 1.078 54 I HN 0.335 nan 8.210 nan 0.000 0.421 55 S N -0.183 115.515 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.306 4.470 0.004 0.000 0.227 55 S C 1.990 176.590 174.600 -0.001 0.000 1.026 55 S CA 1.754 59.953 58.200 -0.002 0.000 0.981 55 S CB -0.815 62.384 63.200 -0.001 0.000 0.818 55 S HN 0.357 nan 8.310 nan 0.000 0.472 56 T N 2.334 116.887 114.554 -0.001 0.000 2.777 56 T HA 0.022 4.374 4.350 0.004 0.000 0.266 56 T C 1.748 176.450 174.700 0.003 0.000 1.040 56 T CA 1.478 63.579 62.100 0.002 0.000 1.141 56 T CB -0.420 68.449 68.868 0.002 0.000 0.868 56 T HN 0.452 nan 8.240 nan 0.000 0.444 57 M N 0.980 120.580 119.600 -0.001 0.000 2.080 57 M HA -0.121 4.361 4.480 0.004 0.000 0.260 57 M C 2.192 178.493 176.300 0.002 0.000 1.068 57 M CA 1.679 56.978 55.300 -0.001 0.000 1.109 57 M CB -0.340 32.254 32.600 -0.009 0.000 1.342 57 M HN 0.089 nan 8.290 nan 0.000 0.405 58 V N 0.843 120.757 119.914 -0.001 0.000 2.343 58 V HA -0.291 3.831 4.120 0.004 0.000 0.247 58 V C 2.429 178.523 176.094 0.000 0.000 1.051 58 V CA 1.675 63.974 62.300 -0.001 0.000 1.036 58 V CB -0.714 31.107 31.823 -0.002 0.000 0.654 58 V HN 0.570 nan 8.190 nan 0.000 0.451 59 L N 0.245 121.469 121.223 0.002 0.000 1.989 59 L HA -0.138 4.205 4.340 0.004 0.000 0.211 59 L C 2.401 179.274 176.870 0.004 0.000 1.071 59 L CA 2.268 57.110 54.840 0.003 0.000 0.749 59 L CB -0.923 41.139 42.059 0.004 0.000 0.890 59 L HN 0.452 nan 8.230 nan 0.000 0.431 60 G N -1.431 107.374 108.800 0.008 0.000 2.408 60 G HA2 -0.251 3.712 3.960 0.004 0.000 0.217 60 G HA3 -0.251 3.712 3.960 0.004 0.000 0.217 60 G C 1.400 176.307 174.900 0.011 0.000 1.150 60 G CA 0.351 45.459 45.100 0.013 0.000 0.776 60 G HN 0.450 nan 8.290 nan 0.000 0.542 61 Q N 0.097 119.903 119.800 0.009 0.000 2.084 61 Q HA 0.005 4.348 4.340 0.004 0.000 0.202 61 Q C 3.029 179.024 176.000 -0.008 0.000 0.978 61 Q CA 1.131 56.937 55.803 0.005 0.000 0.844 61 Q CB -0.243 28.498 28.738 0.005 0.000 0.898 61 Q HN 0.471 nan 8.270 nan 0.000 0.426 62 A N 0.320 123.135 122.820 -0.009 0.000 1.883 62 A HA -0.174 4.148 4.320 0.004 0.000 0.217 62 A C 2.317 179.885 177.584 -0.026 0.000 1.186 62 A CA 1.554 53.582 52.037 -0.016 0.000 0.624 62 A CB -0.830 18.165 19.000 -0.009 0.000 0.822 62 A HN 0.228 nan 8.150 nan 0.000 0.444 63 V N -0.167 119.736 119.914 -0.017 0.000 2.332 63 V HA -0.263 3.859 4.120 0.004 0.000 0.248 63 V C 2.985 179.054 176.094 -0.042 0.000 1.055 63 V CA 1.966 64.253 62.300 -0.023 0.000 1.038 63 V CB -1.205 30.614 31.823 -0.007 0.000 0.651 63 V HN 0.621 nan 8.190 nan 0.000 0.450 64 A N -0.362 122.439 122.820 -0.031 0.000 2.121 64 A HA -0.205 4.117 4.320 0.004 0.000 0.218 64 A C 2.127 179.671 177.584 -0.066 0.000 1.154 64 A CA 1.723 53.737 52.037 -0.039 0.000 0.679 64 A CB -0.416 18.576 19.000 -0.014 0.000 0.795 64 A HN 0.578 nan 8.150 nan 0.000 0.458 65 E N 0.575 120.731 120.200 -0.073 0.000 2.285 65 E HA -0.107 4.245 4.350 0.004 0.000 0.194 65 E C 2.098 178.595 176.600 -0.172 0.000 0.997 65 E CA 1.219 57.564 56.400 -0.091 0.000 0.845 65 E CB -0.293 29.368 29.700 -0.065 0.000 0.782 65 E HN 0.666 nan 8.360 nan 0.000 0.491 66 S N -0.671 114.888 115.700 -0.236 0.000 2.374 66 S HA -0.250 4.223 4.470 0.004 0.000 0.227 66 S C 2.168 176.237 174.600 -0.886 0.000 1.037 66 S CA 1.901 59.817 58.200 -0.473 0.000 1.024 66 S CB -1.327 61.627 63.200 -0.411 0.000 0.861 66 S HN 0.446 nan 8.310 nan 0.000 0.456 67 T N -1.602 112.590 114.554 -0.603 0.000 2.995 67 T HA 0.211 4.564 4.350 0.004 0.000 0.269 67 T C 1.959 176.537 174.700 -0.205 0.000 1.091 67 T CA 0.932 62.759 62.100 -0.454 0.000 1.128 67 T CB -0.990 67.799 68.868 -0.132 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.856 110.555 108.800 -0.167 0.000 2.408 68 G HA2 -0.027 3.936 3.960 0.004 0.000 0.217 68 G HA3 -0.027 3.936 3.960 0.004 0.000 0.217 68 G C 1.454 176.321 174.900 -0.055 0.000 1.150 68 G CA 0.565 45.619 45.100 -0.076 0.000 0.776 68 G HN 0.445 nan 8.290 nan 0.000 0.542 69 I N 0.331 120.836 120.570 -0.107 0.000 2.252 69 I HA -0.078 4.094 4.170 0.004 0.000 0.245 69 I C 2.526 178.700 176.117 0.095 0.000 1.102 69 I CA 0.599 61.883 61.300 -0.028 0.000 1.385 69 I CB -1.261 36.710 38.000 -0.049 0.000 1.064 69 I HN 0.136 nan 8.210 nan 0.000 0.414 70 Y N 1.398 121.705 120.300 0.012 0.000 2.128 70 Y HA -0.165 4.387 4.550 0.004 0.000 0.284 70 Y C 3.026 178.935 175.900 0.015 0.000 1.154 70 Y CA 0.839 58.946 58.100 0.012 0.000 1.149 70 Y CB -1.524 36.942 38.460 0.010 0.000 0.976 70 Y HN 0.115 nan 8.280 nan 0.000 0.505 71 S N 0.133 115.939 115.700 0.176 0.000 2.359 71 S HA -0.180 4.292 4.470 0.004 0.000 0.224 71 S C 2.141 176.791 174.600 0.084 0.000 1.035 71 S CA 1.337 59.601 58.200 0.106 0.000 1.018 71 S CB -0.796 62.446 63.200 0.069 0.000 0.876 71 S HN 0.370 nan 8.310 nan 0.000 0.448 72 L N 1.792 123.059 121.223 0.074 0.000 2.079 72 L HA -0.059 4.283 4.340 0.004 0.000 0.210 72 L C 2.139 179.055 176.870 0.076 0.000 1.081 72 L CA 1.556 56.435 54.840 0.065 0.000 0.752 72 L CB -0.640 41.450 42.059 0.051 0.000 0.896 72 L HN 0.128 nan 8.230 nan 0.000 0.433 73 V N -0.364 119.603 119.914 0.088 0.000 2.307 73 V HA -0.269 3.853 4.120 0.004 0.000 0.245 73 V C 2.506 178.638 176.094 0.064 0.000 1.045 73 V CA 1.581 63.928 62.300 0.078 0.000 1.024 73 V CB -0.531 31.346 31.823 0.089 0.000 0.651 73 V HN 0.365 nan 8.190 nan 0.000 0.449 74 I N 0.675 121.284 120.570 0.064 0.000 2.208 74 I HA -0.231 3.941 4.170 0.004 0.000 0.245 74 I C 2.706 178.852 176.117 0.048 0.000 1.097 74 I CA 2.016 63.344 61.300 0.047 0.000 1.363 74 I CB -1.684 36.347 38.000 0.051 0.000 1.051 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.681 123.535 122.820 0.057 0.000 1.902 75 A HA -0.162 4.160 4.320 0.004 0.000 0.217 75 A C 2.401 180.021 177.584 0.060 0.000 1.181 75 A CA 1.339 53.407 52.037 0.051 0.000 0.623 75 A CB -0.825 18.206 19.000 0.051 0.000 0.818 75 A HN 0.415 nan 8.150 nan 0.000 0.443 76 L N -0.873 120.406 121.223 0.094 0.000 2.217 76 L HA -0.098 4.245 4.340 0.004 0.000 0.211 76 L C 2.401 179.362 176.870 0.152 0.000 1.107 76 L CA 0.692 55.634 54.840 0.171 0.000 0.783 76 L CB -0.388 41.773 42.059 0.170 0.000 0.919 76 L HN 0.385 nan 8.230 nan 0.000 0.442 77 I N -0.221 120.395 120.570 0.076 0.000 2.142 77 I HA -0.325 3.847 4.170 0.004 0.000 0.240 77 I C 2.384 178.505 176.117 0.006 0.000 1.078 77 I CA 1.396 62.716 61.300 0.034 0.000 1.343 77 I CB -0.168 37.827 38.000 -0.009 0.000 1.046 77 I HN 0.171 nan 8.210 nan 0.000 0.405 78 L N 0.085 121.309 121.223 0.002 0.000 2.079 78 L HA -0.242 4.101 4.340 0.004 0.000 0.210 78 L C 2.389 179.241 176.870 -0.029 0.000 1.081 78 L CA 1.364 56.205 54.840 0.001 0.000 0.752 78 L CB -0.496 41.588 42.059 0.041 0.000 0.896 78 L HN 0.304 nan 8.230 nan 0.000 0.433 79 L N -2.545 118.632 121.223 -0.078 0.000 2.162 79 L HA -0.118 4.224 4.340 0.004 0.000 0.205 79 L C 1.801 178.459 176.870 -0.353 0.000 1.086 79 L CA 1.180 55.861 54.840 -0.265 0.000 0.778 79 L CB -0.287 41.492 42.059 -0.467 0.000 0.928 79 L HN 0.210 nan 8.230 nan 0.000 0.446 80 Y N -1.089 119.213 120.300 0.004 0.000 2.430 80 Y HA 0.408 4.959 4.550 0.002 0.000 0.254 80 Y C 1.135 177.030 175.900 -0.009 0.000 1.088 80 Y CA -0.027 58.073 58.100 0.000 0.000 1.267 80 Y CB 0.799 39.260 38.460 0.001 0.000 1.204 80 Y HN -0.010 nan 8.280 nan 0.000 0.515 81 A N 0.622 123.509 122.820 0.111 0.000 3.176 81 A HA 0.167 4.489 4.320 0.004 0.000 0.265 81 A C -0.741 176.833 177.584 -0.018 0.000 0.936 81 A CA -0.529 51.535 52.037 0.044 0.000 1.033 81 A CB -0.404 18.616 19.000 0.033 0.000 1.158 81 A HN 0.193 nan 8.150 nan 0.000 0.485 82 N N 2.107 120.794 118.700 -0.021 0.000 2.452 82 N HA 0.082 4.824 4.740 0.004 0.000 0.266 82 N C -1.544 173.891 175.510 -0.125 0.000 1.209 82 N CA -0.634 52.377 53.050 -0.065 0.000 0.929 82 N CB 1.302 39.788 38.487 -0.002 0.000 1.063 82 N HN 0.247 nan 8.380 nan 0.000 0.472 83 P HA 0.043 nan 4.420 nan 0.000 0.245 83 P C 0.726 177.847 177.300 -0.298 0.000 1.206 83 P CA 0.644 63.544 63.100 -0.333 0.000 0.781 83 P CB 0.079 31.508 31.700 -0.452 0.000 0.994 84 F N 0.465 120.417 119.950 0.003 0.000 2.317 84 F HA -0.069 4.460 4.527 0.003 0.000 0.293 84 F C 2.492 178.293 175.800 0.002 0.000 1.085 84 F CA 0.494 58.495 58.000 0.001 0.000 1.390 84 F CB -0.920 38.080 39.000 -0.001 0.000 1.077 84 F HN -0.287 nan 8.300 nan 0.000 0.517 85 V N -1.266 118.750 119.914 0.169 0.000 2.469 85 V HA -0.151 3.972 4.120 0.004 0.000 0.251 85 V C 2.111 178.247 176.094 0.069 0.000 1.064 85 V CA 2.133 64.495 62.300 0.103 0.000 1.066 85 V CB -1.744 30.122 31.823 0.071 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N -0.029 108.801 108.800 0.051 0.000 2.511 86 G HA2 0.040 4.002 3.960 0.004 0.000 0.217 86 G HA3 0.040 4.002 3.960 0.004 0.000 0.217 86 G C 1.438 176.361 174.900 0.040 0.000 1.133 86 G CA 0.535 45.655 45.100 0.034 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.220 121.481 121.223 0.063 0.000 2.552 87 L HA 0.250 4.592 4.340 0.004 0.000 0.227 87 L C 0.686 177.588 176.870 0.052 0.000 1.146 87 L CA -0.113 54.766 54.840 0.064 0.000 0.858 87 L CB -0.183 41.939 42.059 0.105 0.000 0.969 87 L HN 0.094 nan 8.230 nan 0.000 0.451 88 L N 0.512 121.766 121.223 0.052 0.000 2.319 88 L HA 0.408 4.750 4.340 0.004 0.000 0.280 88 L C 1.049 177.933 176.870 0.023 0.000 1.099 88 L CA -0.004 54.857 54.840 0.034 0.000 0.828 88 L CB 0.519 42.600 42.059 0.037 0.000 1.150 88 L HN 0.233 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.004 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