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_V 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 D N 2.243 122.694 120.400 0.086 0.000 2.383 2 D HA 0.269 4.909 4.640 -0.000 0.000 0.248 2 D C 0.518 176.875 176.300 0.095 0.000 1.170 2 D CA -0.468 53.584 54.000 0.087 0.000 0.977 2 D CB 0.786 41.642 40.800 0.093 0.000 1.120 2 D HN 0.698 nan 8.370 nan 0.000 0.481 3 M N 0.555 120.197 119.600 0.071 0.000 2.288 3 M HA 0.086 4.566 4.480 -0.000 0.000 0.266 3 M C 1.445 177.795 176.300 0.083 0.000 1.072 3 M CA 0.869 56.206 55.300 0.061 0.000 1.132 3 M CB -0.596 32.030 32.600 0.042 0.000 1.386 3 M HN 0.508 nan 8.290 nan 0.000 0.432 4 L N -0.442 120.836 121.223 0.091 0.000 2.093 4 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 4 L C 2.131 179.091 176.870 0.151 0.000 1.085 4 L CA 1.863 56.755 54.840 0.087 0.000 0.755 4 L CB -1.057 41.032 42.059 0.050 0.000 0.904 4 L HN 0.467 nan 8.230 nan 0.000 0.435 5 F N -0.430 119.520 119.950 -0.001 0.000 2.134 5 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 5 F C 2.306 178.103 175.800 -0.006 0.000 1.097 5 F CA 0.885 58.882 58.000 -0.004 0.000 1.264 5 F CB 0.024 39.021 39.000 -0.005 0.000 1.001 5 F HN 0.227 nan 8.300 nan 0.000 0.479 6 A N 0.565 123.491 122.820 0.176 0.000 1.858 6 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 6 A C 2.111 179.737 177.584 0.069 0.000 1.190 6 A CA 1.931 53.993 52.037 0.042 0.000 0.617 6 A CB -0.703 18.302 19.000 0.008 0.000 0.827 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 K N -0.984 119.466 120.400 0.084 0.000 2.057 7 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 7 K C 2.167 178.815 176.600 0.079 0.000 1.049 7 K CA 1.733 58.064 56.287 0.073 0.000 0.931 7 K CB -0.512 32.027 32.500 0.064 0.000 0.714 7 K HN 0.483 nan 8.250 nan 0.000 0.440 8 T N 1.177 115.793 114.554 0.104 0.000 2.635 8 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 8 T C 1.961 176.720 174.700 0.098 0.000 1.040 8 T CA 1.780 63.936 62.100 0.093 0.000 1.156 8 T CB -0.327 68.597 68.868 0.093 0.000 0.863 8 T HN 0.232 nan 8.240 nan 0.000 0.430 9 V N 0.564 120.561 119.914 0.138 0.000 2.548 9 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 9 V C 2.283 178.388 176.094 0.020 0.000 1.055 9 V CA 1.227 63.580 62.300 0.088 0.000 1.065 9 V CB -0.647 31.235 31.823 0.099 0.000 0.681 9 V HN 0.338 nan 8.190 nan 0.000 0.462 10 V N 0.342 120.262 119.914 0.010 0.000 2.358 10 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 10 V C 2.562 178.675 176.094 0.032 0.000 1.047 10 V CA 2.464 64.752 62.300 -0.021 0.000 1.035 10 V CB -0.399 31.427 31.823 0.005 0.000 0.658 10 V HN 0.544 nan 8.190 nan 0.000 0.452 11 L N -0.186 121.069 121.223 0.053 0.000 2.109 11 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 11 L C 2.720 179.610 176.870 0.032 0.000 1.086 11 L CA 1.348 56.220 54.840 0.053 0.000 0.760 11 L CB -0.826 41.257 42.059 0.041 0.000 0.910 11 L HN 0.343 nan 8.230 nan 0.000 0.437 12 A N 0.351 123.187 122.820 0.026 0.000 1.908 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 2.534 180.125 177.584 0.012 0.000 1.181 12 A CA 1.876 53.923 52.037 0.017 0.000 0.627 12 A CB -0.689 18.325 19.000 0.022 0.000 0.818 12 A HN 0.398 nan 8.150 nan 0.000 0.445 13 A N -0.755 122.067 122.820 0.004 0.000 1.930 13 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 13 A C 2.417 180.011 177.584 0.017 0.000 1.175 13 A CA 1.920 53.951 52.037 -0.009 0.000 0.627 13 A CB -0.778 18.189 19.000 -0.055 0.000 0.815 13 A HN 0.447 nan 8.150 nan 0.000 0.443 14 S N 0.002 115.731 115.700 0.047 0.000 2.368 14 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 14 S C 2.317 176.945 174.600 0.046 0.000 1.030 14 S CA 1.208 59.461 58.200 0.090 0.000 0.999 14 S CB -0.475 62.803 63.200 0.130 0.000 0.844 14 S HN 0.801 nan 8.310 nan 0.000 0.459 15 A N 1.177 124.010 122.820 0.022 0.000 1.883 15 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 15 A C 2.353 179.942 177.584 0.009 0.000 1.186 15 A CA 1.703 53.743 52.037 0.004 0.000 0.624 15 A CB -0.976 18.022 19.000 -0.004 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.444 16 V N -0.089 119.832 119.914 0.012 0.000 2.343 16 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 16 V C 2.819 178.924 176.094 0.019 0.000 1.051 16 V CA 1.956 64.263 62.300 0.012 0.000 1.036 16 V CB -1.496 30.332 31.823 0.008 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.417 108.400 108.800 0.028 0.000 2.418 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G C 1.774 176.698 174.900 0.040 0.000 1.158 17 G CA 1.098 46.222 45.100 0.040 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.922 123.763 122.820 0.036 0.000 1.877 18 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 18 A C 2.741 180.339 177.584 0.024 0.000 1.186 18 A CA 2.153 54.207 52.037 0.029 0.000 0.620 18 A CB -1.173 17.836 19.000 0.014 0.000 0.822 18 A HN 0.547 nan 8.150 nan 0.000 0.443 19 G N -1.202 107.609 108.800 0.017 0.000 2.422 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 19 G C 1.556 176.467 174.900 0.018 0.000 1.146 19 G CA 1.677 46.786 45.100 0.015 0.000 0.769 19 G HN 0.442 nan 8.290 nan 0.000 0.547 20 T N 1.710 116.276 114.554 0.020 0.000 2.746 20 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 20 T C 2.824 177.539 174.700 0.025 0.000 1.039 20 T CA 1.442 63.554 62.100 0.021 0.000 1.142 20 T CB -0.394 68.487 68.868 0.021 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.943 124.782 122.820 0.032 0.000 1.940 21 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 21 A C 2.198 179.803 177.584 0.035 0.000 1.176 21 A CA 1.345 53.405 52.037 0.039 0.000 0.631 21 A CB -0.589 18.439 19.000 0.047 0.000 0.814 21 A HN 0.335 nan 8.150 nan 0.000 0.446 22 M N -0.540 119.078 119.600 0.030 0.000 2.549 22 M HA 0.043 4.523 4.480 -0.000 0.000 0.260 22 M C 1.766 178.078 176.300 0.019 0.000 1.076 22 M CA 0.703 56.017 55.300 0.025 0.000 1.090 22 M CB -1.123 31.490 32.600 0.022 0.000 1.418 22 M HN 0.436 nan 8.290 nan 0.000 0.486 23 I N 0.379 120.960 120.570 0.019 0.000 2.454 23 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 23 I C 2.483 178.608 176.117 0.013 0.000 1.156 23 I CA 0.890 62.199 61.300 0.015 0.000 1.433 23 I CB -0.527 37.481 38.000 0.014 0.000 1.082 23 I HN 0.228 nan 8.210 nan 0.000 0.432 24 A N 1.030 123.860 122.820 0.017 0.000 2.032 24 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 24 A C 2.399 179.984 177.584 0.003 0.000 1.165 24 A CA 1.773 53.818 52.037 0.014 0.000 0.645 24 A CB -1.368 17.647 19.000 0.024 0.000 0.807 24 A HN 0.487 nan 8.150 nan 0.000 0.453 25 G N -0.162 108.640 108.800 0.003 0.000 2.527 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 25 G C 1.348 176.247 174.900 -0.002 0.000 1.117 25 G CA 0.937 46.035 45.100 -0.002 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.078 121.649 120.570 0.001 0.000 2.226 26 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 26 I C 3.040 179.157 176.117 -0.001 0.000 1.100 26 I CA 1.040 62.341 61.300 0.002 0.000 1.374 26 I CB -0.387 37.615 38.000 0.003 0.000 1.057 26 I HN 0.242 nan 8.210 nan 0.000 0.413 27 G N 1.518 110.315 108.800 -0.005 0.000 2.453 27 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 27 G C -0.526 174.368 174.900 -0.010 0.000 1.201 27 G CA 0.729 45.824 45.100 -0.009 0.000 0.784 27 G HN 0.288 nan 8.290 nan 0.000 0.545 28 P HA -0.068 nan 4.420 nan 0.000 0.216 28 P C 2.110 179.410 177.300 -0.000 0.000 1.150 28 P CA 1.765 64.856 63.100 -0.015 0.000 0.843 28 P CB -0.433 31.250 31.700 -0.029 0.000 0.787 29 G N -0.483 108.318 108.800 0.002 0.000 2.418 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 29 G C 1.600 176.513 174.900 0.021 0.000 1.158 29 G CA 0.821 45.927 45.100 0.010 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.406 121.332 119.914 0.020 0.000 2.244 30 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 30 V C 3.143 179.270 176.094 0.055 0.000 1.042 30 V CA 2.113 64.432 62.300 0.031 0.000 1.006 30 V CB -1.146 30.686 31.823 0.015 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.160 107.661 108.800 0.036 0.000 2.402 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 31 G C 1.508 176.467 174.900 0.099 0.000 1.162 31 G CA 0.715 45.846 45.100 0.051 0.000 0.777 31 G HN 0.554 nan 8.290 nan 0.000 0.539 32 Q N 0.003 119.838 119.800 0.059 0.000 2.167 32 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 32 Q C 2.792 178.826 176.000 0.056 0.000 0.970 32 Q CA 0.887 56.721 55.803 0.051 0.000 0.855 32 Q CB -0.233 28.518 28.738 0.022 0.000 0.911 32 Q HN 0.460 nan 8.270 nan 0.000 0.438 33 G N 0.039 108.876 108.800 0.061 0.000 2.408 33 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G C 1.150 176.084 174.900 0.056 0.000 1.150 33 G CA 0.551 45.680 45.100 0.047 0.000 0.776 33 G HN 0.363 nan 8.290 nan 0.000 0.542 34 Y N 2.022 122.319 120.300 -0.005 0.000 2.097 34 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 34 Y C 2.956 178.853 175.900 -0.005 0.000 1.152 34 Y CA 1.907 60.004 58.100 -0.005 0.000 1.136 34 Y CB -0.438 38.019 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.557 123.443 122.820 0.110 0.000 1.940 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 35 A C 2.395 179.935 177.584 -0.072 0.000 1.176 35 A CA 2.131 54.179 52.037 0.019 0.000 0.631 35 A CB -1.566 17.483 19.000 0.081 0.000 0.814 35 A HN 0.673 nan 8.150 nan 0.000 0.446 36 A N -0.632 122.158 122.820 -0.051 0.000 1.930 36 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 36 A C 2.395 179.923 177.584 -0.094 0.000 1.175 36 A CA 1.836 53.840 52.037 -0.055 0.000 0.627 36 A CB -1.293 17.689 19.000 -0.029 0.000 0.815 36 A HN 0.717 nan 8.150 nan 0.000 0.443 37 G N -0.095 108.619 108.800 -0.144 0.000 2.418 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 37 G C 1.577 176.355 174.900 -0.203 0.000 1.158 37 G CA 1.011 46.010 45.100 -0.169 0.000 0.771 37 G HN 0.396 nan 8.290 nan 0.000 0.545 38 K N 1.124 121.342 120.400 -0.303 0.000 2.097 38 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 38 K C 2.813 179.337 176.600 -0.125 0.000 1.049 38 K CA 1.157 57.302 56.287 -0.237 0.000 0.933 38 K CB -0.865 31.475 32.500 -0.267 0.000 0.717 38 K HN 0.273 nan 8.250 nan 0.000 0.442 39 A N 1.134 123.893 122.820 -0.101 0.000 1.933 39 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 39 A C 2.545 180.098 177.584 -0.053 0.000 1.175 39 A CA 1.512 53.513 52.037 -0.060 0.000 0.628 39 A CB -0.648 18.325 19.000 -0.045 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N -0.087 119.791 119.914 -0.061 0.000 2.261 40 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 40 V C 2.530 178.597 176.094 -0.045 0.000 1.047 40 V CA 2.385 64.656 62.300 -0.048 0.000 1.015 40 V CB -0.689 31.104 31.823 -0.050 0.000 0.642 40 V HN 0.779 nan 8.190 nan 0.000 0.446 41 E N 0.057 120.222 120.200 -0.058 0.000 2.049 41 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 41 E C 2.369 178.946 176.600 -0.039 0.000 1.007 41 E CA 1.910 58.280 56.400 -0.050 0.000 0.809 41 E CB -0.179 29.481 29.700 -0.066 0.000 0.749 41 E HN 0.565 nan 8.360 nan 0.000 0.450 42 S N 0.066 115.740 115.700 -0.042 0.000 2.359 42 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 42 S C 2.155 176.741 174.600 -0.023 0.000 1.035 42 S CA 1.537 59.719 58.200 -0.030 0.000 1.018 42 S CB -0.398 62.785 63.200 -0.029 0.000 0.876 42 S HN 0.433 nan 8.310 nan 0.000 0.448 43 V N 0.445 120.344 119.914 -0.024 0.000 2.515 43 V HA 0.003 4.123 4.120 -0.000 0.000 0.250 43 V C 2.337 178.421 176.094 -0.016 0.000 1.058 43 V CA 1.350 63.639 62.300 -0.018 0.000 1.064 43 V CB -1.523 30.290 31.823 -0.018 0.000 0.675 43 V HN 0.422 nan 8.190 nan 0.000 0.461 44 A N 0.862 123.671 122.820 -0.019 0.000 1.930 44 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 44 A C 2.432 180.008 177.584 -0.014 0.000 1.175 44 A CA 1.774 53.802 52.037 -0.016 0.000 0.627 44 A CB -0.473 18.516 19.000 -0.018 0.000 0.815 44 A HN 0.578 nan 8.150 nan 0.000 0.443 45 R N -1.033 119.458 120.500 -0.015 0.000 2.200 45 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 45 R C -0.169 176.125 176.300 -0.010 0.000 1.033 45 R CA 0.718 56.811 56.100 -0.012 0.000 1.000 45 R CB 0.199 30.492 30.300 -0.012 0.000 0.906 45 R HN 0.427 nan 8.270 nan 0.000 0.462 46 Q N -0.538 119.256 119.800 -0.010 0.000 3.557 46 Q HA 0.185 4.525 4.340 -0.000 0.000 0.264 46 Q C -2.395 173.600 176.000 -0.008 0.000 0.850 46 Q CA -1.487 54.311 55.803 -0.008 0.000 0.833 46 Q CB 1.667 30.400 28.738 -0.008 0.000 1.505 46 Q HN 0.002 nan 8.270 nan 0.000 0.402 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 0.730 178.026 177.300 -0.006 0.000 1.148 47 P CA 1.496 64.592 63.100 -0.008 0.000 0.828 47 P CB 0.454 32.149 31.700 -0.007 0.000 0.783 48 E N 0.364 120.561 120.200 -0.005 0.000 2.118 48 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 48 E C 1.772 178.369 176.600 -0.004 0.000 0.992 48 E CA 1.516 57.913 56.400 -0.004 0.000 0.804 48 E CB -1.343 28.355 29.700 -0.004 0.000 0.741 48 E HN 0.220 nan 8.360 nan 0.000 0.458 49 A N 0.740 123.557 122.820 -0.005 0.000 2.370 49 A HA 0.118 4.438 4.320 -0.000 0.000 0.238 49 A C 1.692 179.272 177.584 -0.006 0.000 1.289 49 A CA 0.114 52.148 52.037 -0.005 0.000 0.885 49 A CB -0.414 18.583 19.000 -0.005 0.000 0.961 49 A HN 0.130 nan 8.150 nan 0.000 0.499 50 K N 0.026 120.422 120.400 -0.007 0.000 2.209 50 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 50 K C 1.859 178.455 176.600 -0.006 0.000 1.048 50 K CA 1.463 57.746 56.287 -0.008 0.000 0.940 50 K CB -0.348 32.147 32.500 -0.007 0.000 0.729 50 K HN 0.381 nan 8.250 nan 0.000 0.451 51 G N 0.910 109.707 108.800 -0.005 0.000 2.414 51 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 51 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 51 G C 1.034 175.932 174.900 -0.003 0.000 1.188 51 G CA 0.989 46.086 45.100 -0.004 0.000 0.783 51 G HN 0.303 nan 8.290 nan 0.000 0.537 52 D N 0.504 120.902 120.400 -0.003 0.000 2.144 52 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 52 D C 2.547 178.846 176.300 -0.003 0.000 0.978 52 D CA 0.325 54.324 54.000 -0.002 0.000 0.833 52 D CB -0.115 40.685 40.800 -0.001 0.000 0.961 52 D HN 0.347 nan 8.370 nan 0.000 0.470 53 I N 0.711 121.278 120.570 -0.005 0.000 2.127 53 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 53 I C 2.419 178.531 176.117 -0.008 0.000 1.075 53 I CA 1.012 62.307 61.300 -0.008 0.000 1.334 53 I CB -0.111 37.882 38.000 -0.012 0.000 1.040 53 I HN -0.052 nan 8.210 nan 0.000 0.405 54 I N 0.118 120.683 120.570 -0.008 0.000 2.315 54 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 54 I C 2.737 178.851 176.117 -0.004 0.000 1.117 54 I CA 1.546 62.842 61.300 -0.007 0.000 1.404 54 I CB -0.292 37.704 38.000 -0.007 0.000 1.071 54 I HN 0.331 nan 8.210 nan 0.000 0.419 55 S N -0.319 115.379 115.700 -0.003 0.000 2.383 55 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 55 S C 1.982 176.582 174.600 0.001 0.000 1.026 55 S CA 1.703 59.903 58.200 -0.001 0.000 0.981 55 S CB -0.819 62.381 63.200 -0.000 0.000 0.818 55 S HN 0.345 nan 8.310 nan 0.000 0.472 56 T N 2.317 116.872 114.554 0.001 0.000 2.777 56 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 56 T C 1.733 176.436 174.700 0.006 0.000 1.040 56 T CA 1.473 63.575 62.100 0.004 0.000 1.141 56 T CB -0.416 68.455 68.868 0.005 0.000 0.868 56 T HN 0.449 nan 8.240 nan 0.000 0.444 57 M N 0.940 120.541 119.600 0.002 0.000 2.080 57 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 57 M C 2.181 178.483 176.300 0.004 0.000 1.068 57 M CA 1.686 56.988 55.300 0.003 0.000 1.109 57 M CB -0.327 32.269 32.600 -0.006 0.000 1.342 57 M HN 0.089 nan 8.290 nan 0.000 0.405 58 V N 0.803 120.717 119.914 0.001 0.000 2.358 58 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 58 V C 2.423 178.518 176.094 0.002 0.000 1.047 58 V CA 1.664 63.964 62.300 0.000 0.000 1.035 58 V CB -0.716 31.106 31.823 -0.001 0.000 0.658 58 V HN 0.568 nan 8.190 nan 0.000 0.452 59 L N 0.261 121.485 121.223 0.003 0.000 1.989 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 59 L C 2.409 179.282 176.870 0.005 0.000 1.071 59 L CA 2.255 57.098 54.840 0.004 0.000 0.749 59 L CB -0.926 41.136 42.059 0.005 0.000 0.890 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.441 107.364 108.800 0.009 0.000 2.408 60 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 60 G C 1.402 176.309 174.900 0.011 0.000 1.150 60 G CA 0.314 45.422 45.100 0.014 0.000 0.776 60 G HN 0.450 nan 8.290 nan 0.000 0.542 61 Q N 0.104 119.910 119.800 0.010 0.000 2.084 61 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 61 Q C 3.038 179.033 176.000 -0.008 0.000 0.978 61 Q CA 1.096 56.903 55.803 0.006 0.000 0.844 61 Q CB -0.243 28.499 28.738 0.006 0.000 0.898 61 Q HN 0.472 nan 8.270 nan 0.000 0.426 62 A N 0.400 123.215 122.820 -0.008 0.000 1.883 62 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 62 A C 2.326 179.894 177.584 -0.026 0.000 1.186 62 A CA 1.594 53.621 52.037 -0.016 0.000 0.624 62 A CB -0.848 18.147 19.000 -0.009 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.160 119.743 119.914 -0.017 0.000 2.332 63 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 63 V C 2.986 179.055 176.094 -0.042 0.000 1.055 63 V CA 1.970 64.257 62.300 -0.023 0.000 1.038 63 V CB -1.232 30.587 31.823 -0.007 0.000 0.651 63 V HN 0.622 nan 8.190 nan 0.000 0.450 64 A N -0.343 122.458 122.820 -0.032 0.000 2.125 64 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 64 A C 2.131 179.675 177.584 -0.066 0.000 1.156 64 A CA 1.740 53.753 52.037 -0.039 0.000 0.671 64 A CB -0.421 18.570 19.000 -0.015 0.000 0.794 64 A HN 0.581 nan 8.150 nan 0.000 0.459 65 E N 0.568 120.723 120.200 -0.074 0.000 2.285 65 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 65 E C 2.093 178.588 176.600 -0.175 0.000 0.997 65 E CA 1.202 57.546 56.400 -0.093 0.000 0.845 65 E CB -0.278 29.383 29.700 -0.065 0.000 0.782 65 E HN 0.672 nan 8.360 nan 0.000 0.491 66 S N -0.686 114.871 115.700 -0.238 0.000 2.370 66 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 66 S C 2.167 176.232 174.600 -0.893 0.000 1.033 66 S CA 1.841 59.755 58.200 -0.476 0.000 1.011 66 S CB -1.328 61.621 63.200 -0.418 0.000 0.852 66 S HN 0.444 nan 8.310 nan 0.000 0.457 67 T N -1.488 112.701 114.554 -0.607 0.000 2.995 67 T HA 0.204 4.554 4.350 -0.000 0.000 0.269 67 T C 1.954 176.526 174.700 -0.214 0.000 1.091 67 T CA 0.924 62.747 62.100 -0.461 0.000 1.128 67 T CB -0.988 67.798 68.868 -0.137 0.000 0.891 67 T HN 0.484 nan 8.240 nan 0.000 0.492 68 G N 1.866 110.562 108.800 -0.175 0.000 2.408 68 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 68 G C 1.456 176.318 174.900 -0.063 0.000 1.150 68 G CA 0.569 45.620 45.100 -0.082 0.000 0.776 68 G HN 0.449 nan 8.290 nan 0.000 0.542 69 I N 0.312 120.810 120.570 -0.119 0.000 2.252 69 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 69 I C 2.518 178.684 176.117 0.081 0.000 1.102 69 I CA 0.618 61.894 61.300 -0.040 0.000 1.385 69 I CB -1.261 36.704 38.000 -0.059 0.000 1.064 69 I HN 0.136 nan 8.210 nan 0.000 0.414 70 Y N 1.423 121.730 120.300 0.011 0.000 2.128 70 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 70 Y C 3.024 178.931 175.900 0.013 0.000 1.154 70 Y CA 0.823 58.929 58.100 0.011 0.000 1.149 70 Y CB -1.525 36.940 38.460 0.009 0.000 0.976 70 Y HN 0.111 nan 8.280 nan 0.000 0.505 71 S N 0.136 115.941 115.700 0.174 0.000 2.359 71 S HA -0.180 4.289 4.470 -0.000 0.000 0.224 71 S C 2.137 176.785 174.600 0.081 0.000 1.035 71 S CA 1.345 59.607 58.200 0.104 0.000 1.018 71 S CB -0.796 62.443 63.200 0.066 0.000 0.876 71 S HN 0.369 nan 8.310 nan 0.000 0.448 72 L N 1.808 123.073 121.223 0.070 0.000 2.079 72 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 72 L C 2.132 179.046 176.870 0.073 0.000 1.081 72 L CA 1.546 56.423 54.840 0.062 0.000 0.752 72 L CB -0.625 41.463 42.059 0.048 0.000 0.896 72 L HN 0.128 nan 8.230 nan 0.000 0.433 73 V N -0.389 119.577 119.914 0.088 0.000 2.358 73 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 73 V C 2.504 178.635 176.094 0.062 0.000 1.047 73 V CA 1.550 63.898 62.300 0.079 0.000 1.035 73 V CB -0.532 31.346 31.823 0.091 0.000 0.658 73 V HN 0.363 nan 8.190 nan 0.000 0.452 74 I N 0.657 121.265 120.570 0.063 0.000 2.226 74 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 74 I C 2.705 178.848 176.117 0.043 0.000 1.100 74 I CA 2.007 63.333 61.300 0.044 0.000 1.374 74 I CB -1.625 36.405 38.000 0.049 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.717 123.567 122.820 0.050 0.000 1.902 75 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 75 A C 2.385 179.995 177.584 0.044 0.000 1.181 75 A CA 1.349 53.410 52.037 0.041 0.000 0.623 75 A CB -0.825 18.200 19.000 0.041 0.000 0.818 75 A HN 0.418 nan 8.150 nan 0.000 0.443 76 L N -0.839 120.431 121.223 0.077 0.000 2.217 76 L HA -0.084 4.255 4.340 -0.000 0.000 0.211 76 L C 2.366 179.313 176.870 0.129 0.000 1.107 76 L CA 0.622 55.548 54.840 0.143 0.000 0.783 76 L CB -0.384 41.776 42.059 0.169 0.000 0.919 76 L HN 0.376 nan 8.230 nan 0.000 0.442 77 I N -0.257 120.352 120.570 0.066 0.000 2.163 77 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 77 I C 2.370 178.487 176.117 0.001 0.000 1.081 77 I CA 1.379 62.696 61.300 0.029 0.000 1.353 77 I CB -0.192 37.802 38.000 -0.010 0.000 1.054 77 I HN 0.167 nan 8.210 nan 0.000 0.407 78 L N 0.114 121.334 121.223 -0.004 0.000 2.079 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 78 L C 2.408 179.260 176.870 -0.030 0.000 1.081 78 L CA 1.348 56.186 54.840 -0.002 0.000 0.752 78 L CB -0.489 41.591 42.059 0.035 0.000 0.896 78 L HN 0.303 nan 8.230 nan 0.000 0.433 79 L N -2.438 118.736 121.223 -0.082 0.000 2.162 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 79 L C 1.827 178.507 176.870 -0.316 0.000 1.086 79 L CA 1.289 55.976 54.840 -0.254 0.000 0.778 79 L CB -0.292 41.486 42.059 -0.470 0.000 0.928 79 L HN 0.238 nan 8.230 nan 0.000 0.446 80 Y N -1.183 119.120 120.300 0.005 0.000 2.430 80 Y HA 0.393 4.943 4.550 0.000 0.000 0.254 80 Y C 1.113 177.008 175.900 -0.007 0.000 1.088 80 Y CA -0.057 58.044 58.100 0.001 0.000 1.267 80 Y CB 0.813 39.274 38.460 0.001 0.000 1.204 80 Y HN -0.005 nan 8.280 nan 0.000 0.515 81 A N 0.687 123.574 122.820 0.111 0.000 3.176 81 A HA 0.162 4.482 4.320 -0.000 0.000 0.265 81 A C -0.767 176.809 177.584 -0.013 0.000 0.936 81 A CA -0.530 51.535 52.037 0.046 0.000 1.033 81 A CB -0.402 18.618 19.000 0.034 0.000 1.158 81 A HN 0.201 nan 8.150 nan 0.000 0.485 82 N N 2.099 120.791 118.700 -0.014 0.000 2.452 82 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 82 N C -1.551 173.891 175.510 -0.112 0.000 1.209 82 N CA -0.695 52.321 53.050 -0.056 0.000 0.929 82 N CB 1.309 39.799 38.487 0.005 0.000 1.063 82 N HN 0.238 nan 8.380 nan 0.000 0.472 83 P HA 0.040 nan 4.420 nan 0.000 0.245 83 P C 0.743 177.877 177.300 -0.276 0.000 1.206 83 P CA 0.656 63.569 63.100 -0.312 0.000 0.781 83 P CB 0.078 31.511 31.700 -0.444 0.000 0.994 84 F N 0.470 120.423 119.950 0.004 0.000 2.317 84 F HA -0.072 4.455 4.527 0.000 0.000 0.293 84 F C 2.488 178.291 175.800 0.004 0.000 1.085 84 F CA 0.500 58.501 58.000 0.002 0.000 1.390 84 F CB -0.902 38.098 39.000 0.000 0.000 1.077 84 F HN -0.288 nan 8.300 nan 0.000 0.517 85 V N -1.318 118.699 119.914 0.172 0.000 2.469 85 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 85 V C 2.116 178.253 176.094 0.072 0.000 1.064 85 V CA 2.120 64.484 62.300 0.105 0.000 1.066 85 V CB -1.753 30.114 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N -0.046 108.786 108.800 0.054 0.000 2.511 86 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 86 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 86 G C 1.440 176.365 174.900 0.042 0.000 1.133 86 G CA 0.527 45.649 45.100 0.036 0.000 0.792 86 G HN 0.542 nan 8.290 nan 0.000 0.539 87 L N 0.244 121.506 121.223 0.065 0.000 2.552 87 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 87 L C 0.700 177.601 176.870 0.053 0.000 1.146 87 L CA -0.107 54.772 54.840 0.065 0.000 0.858 87 L CB -0.177 41.946 42.059 0.106 0.000 0.969 87 L HN 0.097 nan 8.230 nan 0.000 0.451 88 L N 0.515 121.770 121.223 0.053 0.000 2.319 88 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 88 L C 1.039 177.924 176.870 0.025 0.000 1.099 88 L CA 0.004 54.866 54.840 0.036 0.000 0.828 88 L CB 0.515 42.598 42.059 0.040 0.000 1.150 88 L HN 0.239 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.015 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925