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_b 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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 D N 2.086 122.481 120.400 -0.008 0.000 2.351 2 D HA 0.229 4.869 4.640 0.000 0.000 0.251 2 D C 0.797 177.151 176.300 0.091 0.000 1.137 2 D CA -0.176 53.860 54.000 0.060 0.000 0.879 2 D CB 1.159 42.029 40.800 0.118 0.000 1.181 2 D HN 0.577 nan 8.370 nan 0.000 0.448 3 M N 4.268 123.909 119.600 0.068 0.000 2.159 3 M HA -0.034 4.446 4.480 0.000 0.000 0.263 3 M C 1.292 177.645 176.300 0.087 0.000 1.063 3 M CA 1.232 56.572 55.300 0.067 0.000 1.110 3 M CB -0.527 32.100 32.600 0.045 0.000 1.374 3 M HN 0.635 nan 8.290 nan 0.000 0.411 4 L N -0.467 120.809 121.223 0.089 0.000 2.046 4 L HA -0.131 4.209 4.340 0.000 0.000 0.208 4 L C 2.142 179.075 176.870 0.105 0.000 1.077 4 L CA 1.912 56.795 54.840 0.073 0.000 0.747 4 L CB -1.263 40.825 42.059 0.048 0.000 0.896 4 L HN 0.443 nan 8.230 nan 0.000 0.432 5 F N -0.231 119.718 119.950 -0.001 0.000 2.134 5 F HA -0.252 4.275 4.527 0.000 0.000 0.299 5 F C 2.350 178.146 175.800 -0.006 0.000 1.097 5 F CA 1.504 59.501 58.000 -0.005 0.000 1.264 5 F CB -0.167 38.830 39.000 -0.006 0.000 1.001 5 F HN 0.202 nan 8.300 nan 0.000 0.479 6 A N 0.242 123.238 122.820 0.292 0.000 1.883 6 A HA -0.239 4.081 4.320 0.000 0.000 0.217 6 A C 2.176 179.829 177.584 0.115 0.000 1.186 6 A CA 1.972 54.109 52.037 0.167 0.000 0.624 6 A CB -0.698 18.356 19.000 0.090 0.000 0.822 6 A HN 0.395 nan 8.150 nan 0.000 0.444 7 K N -0.968 119.486 120.400 0.090 0.000 2.026 7 K HA -0.116 4.204 4.320 0.000 0.000 0.208 7 K C 2.174 178.796 176.600 0.036 0.000 1.048 7 K CA 1.769 58.092 56.287 0.059 0.000 0.929 7 K CB -0.572 31.955 32.500 0.044 0.000 0.713 7 K HN 0.501 nan 8.250 nan 0.000 0.439 8 T N 1.344 115.907 114.554 0.015 0.000 2.635 8 T HA -0.159 4.191 4.350 0.000 0.000 0.267 8 T C 2.029 176.713 174.700 -0.026 0.000 1.040 8 T CA 1.917 63.991 62.100 -0.043 0.000 1.156 8 T CB -0.386 68.392 68.868 -0.149 0.000 0.863 8 T HN 0.266 nan 8.240 nan 0.000 0.430 9 V N -0.146 119.783 119.914 0.024 0.000 2.719 9 V HA 0.032 4.152 4.120 0.000 0.000 0.252 9 V C 2.286 178.382 176.094 0.005 0.000 1.065 9 V CA 1.010 63.327 62.300 0.029 0.000 1.086 9 V CB -0.771 31.120 31.823 0.112 0.000 0.700 9 V HN 0.318 nan 8.190 nan 0.000 0.467 10 V N 0.206 120.126 119.914 0.010 0.000 2.548 10 V HA -0.075 4.045 4.120 0.000 0.000 0.249 10 V C 2.494 178.596 176.094 0.013 0.000 1.055 10 V CA 2.184 64.471 62.300 -0.022 0.000 1.065 10 V CB -0.211 31.619 31.823 0.011 0.000 0.681 10 V HN 0.530 nan 8.190 nan 0.000 0.462 11 L N -0.299 120.941 121.223 0.028 0.000 2.095 11 L HA -0.023 4.317 4.340 0.000 0.000 0.204 11 L C 2.727 179.598 176.870 0.002 0.000 1.080 11 L CA 1.304 56.159 54.840 0.026 0.000 0.759 11 L CB -0.825 41.240 42.059 0.010 0.000 0.914 11 L HN 0.319 nan 8.230 nan 0.000 0.439 12 A N 0.462 123.274 122.820 -0.013 0.000 1.908 12 A HA -0.235 4.085 4.320 0.000 0.000 0.218 12 A C 2.537 180.112 177.584 -0.015 0.000 1.181 12 A CA 1.956 53.981 52.037 -0.020 0.000 0.627 12 A CB -0.779 18.204 19.000 -0.029 0.000 0.818 12 A HN 0.398 nan 8.150 nan 0.000 0.445 13 A N -0.744 122.065 122.820 -0.019 0.000 1.933 13 A HA -0.063 4.257 4.320 0.000 0.000 0.218 13 A C 2.401 179.984 177.584 -0.002 0.000 1.175 13 A CA 2.038 54.059 52.037 -0.026 0.000 0.628 13 A CB -0.761 18.200 19.000 -0.067 0.000 0.814 13 A HN 0.461 nan 8.150 nan 0.000 0.444 14 S N -0.314 115.401 115.700 0.025 0.000 2.402 14 S HA 0.046 4.516 4.470 0.000 0.000 0.229 14 S C 2.198 176.816 174.600 0.031 0.000 1.021 14 S CA 0.944 59.186 58.200 0.070 0.000 0.974 14 S CB -0.302 62.966 63.200 0.113 0.000 0.800 14 S HN 0.781 nan 8.310 nan 0.000 0.484 15 A N 0.782 123.605 122.820 0.005 0.000 1.968 15 A HA 0.040 4.360 4.320 0.000 0.000 0.217 15 A C 2.196 179.779 177.584 -0.002 0.000 1.169 15 A CA 1.065 53.097 52.037 -0.009 0.000 0.638 15 A CB -0.463 18.524 19.000 -0.021 0.000 0.812 15 A HN 0.360 nan 8.150 nan 0.000 0.446 16 V N -0.617 119.298 119.914 0.002 0.000 2.649 16 V HA -0.027 4.093 4.120 0.000 0.000 0.248 16 V C 2.711 178.812 176.094 0.012 0.000 1.054 16 V CA 1.471 63.773 62.300 0.003 0.000 1.073 16 V CB -0.895 30.927 31.823 -0.002 0.000 0.699 16 V HN 0.568 nan 8.190 nan 0.000 0.463 17 G N -0.004 108.809 108.800 0.021 0.000 2.404 17 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 17 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 17 G C 1.785 176.708 174.900 0.038 0.000 1.174 17 G CA 1.022 46.143 45.100 0.035 0.000 0.780 17 G HN 0.554 nan 8.290 nan 0.000 0.537 18 A N 0.998 123.839 122.820 0.036 0.000 1.883 18 A HA 0.116 4.436 4.320 0.000 0.000 0.217 18 A C 2.734 180.333 177.584 0.024 0.000 1.186 18 A CA 2.234 54.290 52.037 0.031 0.000 0.624 18 A CB -1.229 17.781 19.000 0.016 0.000 0.822 18 A HN 0.561 nan 8.150 nan 0.000 0.444 19 G N -1.113 107.697 108.800 0.016 0.000 2.440 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 19 G C 1.552 176.463 174.900 0.017 0.000 1.154 19 G CA 1.725 46.833 45.100 0.014 0.000 0.767 19 G HN 0.464 nan 8.290 nan 0.000 0.552 20 T N 1.539 116.104 114.554 0.019 0.000 2.904 20 T HA 0.146 4.496 4.350 0.000 0.000 0.267 20 T C 2.766 177.481 174.700 0.025 0.000 1.059 20 T CA 1.144 63.255 62.100 0.019 0.000 1.137 20 T CB -0.244 68.635 68.868 0.019 0.000 0.879 20 T HN 0.371 nan 8.240 nan 0.000 0.467 21 A N 2.103 124.942 122.820 0.032 0.000 1.978 21 A HA -0.058 4.262 4.320 0.000 0.000 0.220 21 A C 2.174 179.780 177.584 0.036 0.000 1.170 21 A CA 1.208 53.269 52.037 0.039 0.000 0.636 21 A CB -0.561 18.468 19.000 0.048 0.000 0.810 21 A HN 0.322 nan 8.150 nan 0.000 0.448 22 M N -0.509 119.109 119.600 0.030 0.000 2.557 22 M HA 0.069 4.549 4.480 0.000 0.000 0.259 22 M C 1.735 178.047 176.300 0.019 0.000 1.086 22 M CA 0.673 55.989 55.300 0.025 0.000 1.096 22 M CB -1.137 31.477 32.600 0.023 0.000 1.424 22 M HN 0.422 nan 8.290 nan 0.000 0.488 23 I N 0.449 121.030 120.570 0.019 0.000 2.567 23 I HA -0.228 3.942 4.170 0.000 0.000 0.257 23 I C 2.423 178.548 176.117 0.014 0.000 1.184 23 I CA 0.737 62.045 61.300 0.015 0.000 1.451 23 I CB -0.487 37.522 38.000 0.014 0.000 1.089 23 I HN 0.221 nan 8.210 nan 0.000 0.441 24 A N 0.890 123.721 122.820 0.018 0.000 2.084 24 A HA -0.174 4.146 4.320 0.000 0.000 0.221 24 A C 2.301 179.887 177.584 0.004 0.000 1.161 24 A CA 1.798 53.845 52.037 0.016 0.000 0.653 24 A CB -1.164 17.853 19.000 0.027 0.000 0.802 24 A HN 0.493 nan 8.150 nan 0.000 0.457 25 G N -0.653 108.149 108.800 0.004 0.000 2.848 25 G HA2 0.075 4.035 3.960 0.000 0.000 0.208 25 G HA3 0.075 4.035 3.960 0.000 0.000 0.208 25 G C 1.268 176.167 174.900 -0.001 0.000 1.152 25 G CA 0.550 45.648 45.100 -0.002 0.000 0.789 25 G HN 0.510 nan 8.290 nan 0.000 0.531 26 I N 1.281 121.852 120.570 0.002 0.000 2.208 26 I HA -0.150 4.020 4.170 0.000 0.000 0.245 26 I C 2.988 179.104 176.117 -0.002 0.000 1.097 26 I CA 1.164 62.465 61.300 0.001 0.000 1.363 26 I CB -0.263 37.738 38.000 0.003 0.000 1.051 26 I HN 0.242 nan 8.210 nan 0.000 0.413 27 G N 1.384 110.181 108.800 -0.006 0.000 2.434 27 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 27 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 27 G C -0.511 174.383 174.900 -0.011 0.000 1.202 27 G CA 0.663 45.757 45.100 -0.010 0.000 0.788 27 G HN 0.280 nan 8.290 nan 0.000 0.539 28 P HA -0.079 nan 4.420 nan 0.000 0.217 28 P C 2.012 179.311 177.300 -0.001 0.000 1.151 28 P CA 1.809 64.900 63.100 -0.016 0.000 0.849 28 P CB -0.359 31.324 31.700 -0.028 0.000 0.787 29 G N -1.050 107.751 108.800 0.002 0.000 2.448 29 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 29 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 29 G C 1.515 176.428 174.900 0.021 0.000 1.135 29 G CA 0.387 45.493 45.100 0.010 0.000 0.784 29 G HN 0.156 nan 8.290 nan 0.000 0.543 30 V N 1.440 121.365 119.914 0.018 0.000 2.255 30 V HA 0.004 4.124 4.120 0.000 0.000 0.243 30 V C 3.128 179.250 176.094 0.047 0.000 1.038 30 V CA 2.028 64.344 62.300 0.026 0.000 1.008 30 V CB -1.114 30.712 31.823 0.006 0.000 0.645 30 V HN 0.378 nan 8.190 nan 0.000 0.449 31 G N -1.089 107.727 108.800 0.027 0.000 2.421 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 31 G C 1.533 176.494 174.900 0.102 0.000 1.171 31 G CA 0.855 45.980 45.100 0.042 0.000 0.775 31 G HN 0.542 nan 8.290 nan 0.000 0.543 32 Q N -0.193 119.644 119.800 0.062 0.000 2.079 32 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 32 Q C 2.790 178.829 176.000 0.064 0.000 0.974 32 Q CA 1.105 56.940 55.803 0.054 0.000 0.840 32 Q CB -0.281 28.471 28.738 0.024 0.000 0.898 32 Q HN 0.456 nan 8.270 nan 0.000 0.430 33 G N -0.563 108.278 108.800 0.067 0.000 2.511 33 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 33 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 33 G C 1.089 176.035 174.900 0.077 0.000 1.133 33 G CA 0.205 45.337 45.100 0.054 0.000 0.792 33 G HN 0.352 nan 8.290 nan 0.000 0.539 34 Y N 1.961 122.258 120.300 -0.005 0.000 2.181 34 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 34 Y C 2.836 178.733 175.900 -0.005 0.000 1.146 34 Y CA 1.494 59.591 58.100 -0.004 0.000 1.164 34 Y CB -0.209 38.248 38.460 -0.004 0.000 0.982 34 Y HN 0.221 nan 8.280 nan 0.000 0.515 35 A N 0.527 123.424 122.820 0.129 0.000 1.933 35 A HA -0.116 4.204 4.320 0.000 0.000 0.218 35 A C 2.387 179.932 177.584 -0.064 0.000 1.175 35 A CA 1.754 53.807 52.037 0.026 0.000 0.628 35 A CB -1.469 17.579 19.000 0.080 0.000 0.814 35 A HN 0.614 nan 8.150 nan 0.000 0.444 36 A N -0.451 122.346 122.820 -0.040 0.000 1.972 36 A HA 0.132 4.452 4.320 0.000 0.000 0.219 36 A C 2.347 179.876 177.584 -0.090 0.000 1.169 36 A CA 1.865 53.872 52.037 -0.049 0.000 0.635 36 A CB -1.261 17.725 19.000 -0.024 0.000 0.810 36 A HN 0.679 nan 8.150 nan 0.000 0.446 37 G N 0.038 108.752 108.800 -0.143 0.000 2.433 37 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 37 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 37 G C 1.573 176.348 174.900 -0.210 0.000 1.186 37 G CA 1.019 46.011 45.100 -0.180 0.000 0.779 37 G HN 0.409 nan 8.290 nan 0.000 0.543 38 K N 1.141 121.351 120.400 -0.316 0.000 2.097 38 K HA 0.036 4.356 4.320 0.000 0.000 0.206 38 K C 2.788 179.311 176.600 -0.128 0.000 1.049 38 K CA 1.218 57.358 56.287 -0.244 0.000 0.933 38 K CB -0.859 31.471 32.500 -0.285 0.000 0.717 38 K HN 0.291 nan 8.250 nan 0.000 0.442 39 A N 1.188 123.945 122.820 -0.104 0.000 1.873 39 A HA -0.099 4.221 4.320 0.000 0.000 0.215 39 A C 2.554 180.107 177.584 -0.053 0.000 1.186 39 A CA 1.412 53.412 52.037 -0.062 0.000 0.616 39 A CB -0.769 18.204 19.000 -0.045 0.000 0.823 39 A HN 0.030 nan 8.150 nan 0.000 0.442 40 V N 0.304 120.184 119.914 -0.057 0.000 2.250 40 V HA -0.364 3.756 4.120 0.000 0.000 0.250 40 V C 2.626 178.693 176.094 -0.044 0.000 1.060 40 V CA 2.678 64.950 62.300 -0.046 0.000 1.030 40 V CB -0.673 31.121 31.823 -0.048 0.000 0.643 40 V HN 0.823 nan 8.190 nan 0.000 0.445 41 E N -0.549 119.618 120.200 -0.056 0.000 2.106 41 E HA -0.184 4.166 4.350 0.000 0.000 0.192 41 E C 2.249 178.826 176.600 -0.039 0.000 0.984 41 E CA 1.502 57.873 56.400 -0.048 0.000 0.806 41 E CB -0.058 29.606 29.700 -0.060 0.000 0.750 41 E HN 0.638 nan 8.360 nan 0.000 0.458 42 S N 0.330 116.005 115.700 -0.042 0.000 2.371 42 S HA -0.126 4.344 4.470 0.000 0.000 0.224 42 S C 2.170 176.755 174.600 -0.024 0.000 1.029 42 S CA 1.084 59.265 58.200 -0.031 0.000 0.978 42 S CB -0.118 63.063 63.200 -0.032 0.000 0.833 42 S HN 0.448 nan 8.310 nan 0.000 0.466 43 V N 0.806 120.706 119.914 -0.024 0.000 2.490 43 V HA -0.033 4.087 4.120 0.000 0.000 0.250 43 V C 2.249 178.333 176.094 -0.017 0.000 1.061 43 V CA 1.464 63.753 62.300 -0.019 0.000 1.064 43 V CB -1.428 30.384 31.823 -0.018 0.000 0.670 43 V HN 0.391 nan 8.190 nan 0.000 0.461 44 A N 0.777 123.586 122.820 -0.019 0.000 1.898 44 A HA -0.093 4.227 4.320 0.000 0.000 0.216 44 A C 2.452 180.027 177.584 -0.014 0.000 1.181 44 A CA 1.861 53.888 52.037 -0.016 0.000 0.620 44 A CB -0.470 18.519 19.000 -0.018 0.000 0.819 44 A HN 0.588 nan 8.150 nan 0.000 0.442 45 R N -0.820 119.671 120.500 -0.015 0.000 2.140 45 R HA 0.047 4.387 4.340 0.000 0.000 0.213 45 R C 0.060 176.354 176.300 -0.010 0.000 1.059 45 R CA 0.952 57.044 56.100 -0.012 0.000 1.000 45 R CB 0.097 30.389 30.300 -0.013 0.000 0.910 45 R HN 0.557 nan 8.270 nan 0.000 0.455 46 Q N -0.037 119.756 119.800 -0.011 0.000 2.928 46 Q HA 0.221 4.561 4.340 0.000 0.000 0.353 46 Q C -2.416 173.579 176.000 -0.009 0.000 0.870 46 Q CA -1.660 54.137 55.803 -0.009 0.000 0.963 46 Q CB 1.477 30.209 28.738 -0.009 0.000 1.419 46 Q HN 0.025 nan 8.270 nan 0.000 0.396 47 P HA -0.251 nan 4.420 nan 0.000 0.216 47 P C 0.824 178.119 177.300 -0.007 0.000 1.154 47 P CA 1.738 64.833 63.100 -0.008 0.000 0.865 47 P CB 0.312 32.008 31.700 -0.007 0.000 0.789 48 E N 0.404 120.600 120.200 -0.006 0.000 2.160 48 E HA -0.127 4.223 4.350 0.000 0.000 0.195 48 E C 1.828 178.425 176.600 -0.005 0.000 0.991 48 E CA 1.519 57.916 56.400 -0.005 0.000 0.810 48 E CB -1.646 28.052 29.700 -0.004 0.000 0.742 48 E HN 0.248 nan 8.360 nan 0.000 0.466 49 A N 0.827 123.644 122.820 -0.006 0.000 2.276 49 A HA 0.051 4.371 4.320 0.000 0.000 0.212 49 A C 1.823 179.403 177.584 -0.007 0.000 1.230 49 A CA 0.487 52.521 52.037 -0.006 0.000 0.844 49 A CB -0.541 18.456 19.000 -0.006 0.000 0.860 49 A HN 0.170 nan 8.150 nan 0.000 0.486 50 K N 0.146 120.541 120.400 -0.007 0.000 2.113 50 K HA -0.184 4.136 4.320 0.000 0.000 0.208 50 K C 1.937 178.533 176.600 -0.007 0.000 1.047 50 K CA 1.705 57.987 56.287 -0.008 0.000 0.928 50 K CB -0.453 32.043 32.500 -0.008 0.000 0.716 50 K HN 0.422 nan 8.250 nan 0.000 0.446 51 G N 0.842 109.638 108.800 -0.005 0.000 2.433 51 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 51 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 51 G C 1.009 175.907 174.900 -0.004 0.000 1.186 51 G CA 1.146 46.244 45.100 -0.004 0.000 0.779 51 G HN 0.330 nan 8.290 nan 0.000 0.543 52 D N 0.369 120.767 120.400 -0.004 0.000 2.178 52 D HA -0.052 4.588 4.640 0.000 0.000 0.201 52 D C 2.476 178.773 176.300 -0.004 0.000 0.980 52 D CA 0.380 54.378 54.000 -0.003 0.000 0.842 52 D CB -0.078 40.721 40.800 -0.002 0.000 0.948 52 D HN 0.390 nan 8.370 nan 0.000 0.472 53 I N 0.446 121.012 120.570 -0.007 0.000 2.133 53 I HA -0.212 3.958 4.170 0.000 0.000 0.238 53 I C 2.145 178.256 176.117 -0.009 0.000 1.074 53 I CA 0.525 61.819 61.300 -0.010 0.000 1.342 53 I CB -0.056 37.936 38.000 -0.014 0.000 1.053 53 I HN -0.046 nan 8.210 nan 0.000 0.404 54 I N 0.752 121.317 120.570 -0.009 0.000 2.163 54 I HA -0.288 3.882 4.170 0.000 0.000 0.243 54 I C 2.886 179.000 176.117 -0.005 0.000 1.085 54 I CA 2.073 63.368 61.300 -0.008 0.000 1.347 54 I CB -1.598 36.398 38.000 -0.007 0.000 1.044 54 I HN 0.359 nan 8.210 nan 0.000 0.408 55 S N 0.256 115.954 115.700 -0.003 0.000 2.368 55 S HA -0.165 4.305 4.470 0.000 0.000 0.224 55 S C 2.039 176.639 174.600 0.000 0.000 1.029 55 S CA 1.946 60.145 58.200 -0.002 0.000 0.988 55 S CB -0.796 62.403 63.200 -0.001 0.000 0.838 55 S HN 0.455 nan 8.310 nan 0.000 0.462 56 T N 2.243 116.797 114.554 0.001 0.000 2.788 56 T HA -0.010 4.340 4.350 0.000 0.000 0.268 56 T C 1.764 176.467 174.700 0.005 0.000 1.044 56 T CA 1.534 63.636 62.100 0.003 0.000 1.139 56 T CB -0.422 68.449 68.868 0.004 0.000 0.867 56 T HN 0.440 nan 8.240 nan 0.000 0.454 57 M N 0.871 120.472 119.600 0.001 0.000 2.086 57 M HA -0.114 4.366 4.480 0.000 0.000 0.261 57 M C 2.199 178.501 176.300 0.003 0.000 1.067 57 M CA 1.623 56.923 55.300 0.001 0.000 1.116 57 M CB -0.296 32.300 32.600 -0.007 0.000 1.348 57 M HN 0.097 nan 8.290 nan 0.000 0.407 58 V N 0.733 120.648 119.914 0.000 0.000 2.358 58 V HA -0.274 3.846 4.120 0.000 0.000 0.246 58 V C 2.411 178.505 176.094 0.001 0.000 1.047 58 V CA 1.441 63.741 62.300 -0.000 0.000 1.035 58 V CB -0.703 31.119 31.823 -0.002 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.517 121.741 121.223 0.002 0.000 2.027 59 L HA -0.076 4.264 4.340 0.000 0.000 0.206 59 L C 2.366 179.239 176.870 0.005 0.000 1.074 59 L CA 2.441 57.282 54.840 0.003 0.000 0.745 59 L CB -1.175 40.886 42.059 0.004 0.000 0.898 59 L HN 0.425 nan 8.230 nan 0.000 0.433 60 G N -1.037 107.769 108.800 0.009 0.000 2.408 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 60 G C 1.394 176.301 174.900 0.011 0.000 1.150 60 G CA 0.310 45.418 45.100 0.013 0.000 0.776 60 G HN 0.492 nan 8.290 nan 0.000 0.542 61 Q N 0.119 119.925 119.800 0.010 0.000 2.226 61 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 61 Q C 2.945 178.940 176.000 -0.008 0.000 0.975 61 Q CA 0.969 56.776 55.803 0.005 0.000 0.866 61 Q CB -0.185 28.556 28.738 0.006 0.000 0.915 61 Q HN 0.495 nan 8.270 nan 0.000 0.440 62 A N 0.288 123.102 122.820 -0.009 0.000 1.898 62 A HA -0.128 4.192 4.320 0.000 0.000 0.216 62 A C 2.294 179.861 177.584 -0.028 0.000 1.181 62 A CA 1.231 53.257 52.037 -0.017 0.000 0.620 62 A CB -0.605 18.389 19.000 -0.010 0.000 0.819 62 A HN 0.208 nan 8.150 nan 0.000 0.442 63 V N -0.123 119.780 119.914 -0.019 0.000 2.407 63 V HA -0.222 3.898 4.120 0.000 0.000 0.248 63 V C 2.920 178.989 176.094 -0.041 0.000 1.055 63 V CA 1.831 64.117 62.300 -0.024 0.000 1.049 63 V CB -1.117 30.703 31.823 -0.006 0.000 0.662 63 V HN 0.593 nan 8.190 nan 0.000 0.455 64 A N -0.349 122.453 122.820 -0.030 0.000 2.168 64 A HA -0.158 4.162 4.320 0.000 0.000 0.215 64 A C 2.129 179.675 177.584 -0.063 0.000 1.152 64 A CA 1.492 53.507 52.037 -0.036 0.000 0.716 64 A CB -0.362 18.630 19.000 -0.013 0.000 0.794 64 A HN 0.577 nan 8.150 nan 0.000 0.465 65 E N 0.541 120.698 120.200 -0.072 0.000 2.216 65 E HA -0.114 4.236 4.350 0.000 0.000 0.192 65 E C 2.104 178.596 176.600 -0.179 0.000 0.988 65 E CA 1.177 57.520 56.400 -0.095 0.000 0.834 65 E CB -0.212 29.446 29.700 -0.069 0.000 0.772 65 E HN 0.674 nan 8.360 nan 0.000 0.479 66 S N -0.408 115.145 115.700 -0.244 0.000 2.365 66 S HA -0.280 4.190 4.470 0.000 0.000 0.225 66 S C 2.229 176.291 174.600 -0.898 0.000 1.039 66 S CA 2.072 59.974 58.200 -0.497 0.000 1.033 66 S CB -1.512 61.435 63.200 -0.421 0.000 0.887 66 S HN 0.461 nan 8.310 nan 0.000 0.447 67 T N -1.308 112.873 114.554 -0.621 0.000 2.962 67 T HA 0.149 4.499 4.350 0.000 0.000 0.270 67 T C 1.933 176.508 174.700 -0.208 0.000 1.088 67 T CA 1.134 62.969 62.100 -0.441 0.000 1.127 67 T CB -1.141 67.661 68.868 -0.110 0.000 0.883 67 T HN 0.529 nan 8.240 nan 0.000 0.493 68 G N 1.308 110.001 108.800 -0.179 0.000 2.402 68 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 68 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 68 G C 1.363 176.223 174.900 -0.067 0.000 1.162 68 G CA 0.567 45.616 45.100 -0.084 0.000 0.777 68 G HN 0.457 nan 8.290 nan 0.000 0.539 69 I N 0.250 120.744 120.570 -0.127 0.000 2.226 69 I HA -0.066 4.104 4.170 0.000 0.000 0.245 69 I C 2.439 178.597 176.117 0.069 0.000 1.100 69 I CA 0.262 61.529 61.300 -0.055 0.000 1.374 69 I CB -0.591 37.356 38.000 -0.089 0.000 1.057 69 I HN 0.165 nan 8.210 nan 0.000 0.413 70 Y N 0.217 120.524 120.300 0.012 0.000 2.181 70 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 70 Y C 2.802 178.711 175.900 0.015 0.000 1.146 70 Y CA 1.001 59.109 58.100 0.012 0.000 1.164 70 Y CB -1.652 36.814 38.460 0.011 0.000 0.982 70 Y HN 0.113 nan 8.280 nan 0.000 0.515 71 S N 0.001 115.799 115.700 0.163 0.000 2.382 71 S HA -0.140 4.330 4.470 0.000 0.000 0.228 71 S C 2.076 176.724 174.600 0.081 0.000 1.027 71 S CA 1.166 59.427 58.200 0.102 0.000 0.991 71 S CB -0.629 62.612 63.200 0.068 0.000 0.823 71 S HN 0.354 nan 8.310 nan 0.000 0.469 72 L N 1.877 123.143 121.223 0.071 0.000 2.056 72 L HA 0.032 4.372 4.340 0.000 0.000 0.207 72 L C 2.153 179.068 176.870 0.075 0.000 1.078 72 L CA 1.407 56.284 54.840 0.063 0.000 0.749 72 L CB -0.700 41.388 42.059 0.047 0.000 0.901 72 L HN 0.097 nan 8.230 nan 0.000 0.433 73 V N -0.015 119.950 119.914 0.085 0.000 2.287 73 V HA -0.317 3.803 4.120 0.000 0.000 0.248 73 V C 2.549 178.684 176.094 0.068 0.000 1.053 73 V CA 1.835 64.183 62.300 0.080 0.000 1.027 73 V CB -0.639 31.238 31.823 0.090 0.000 0.646 73 V HN 0.379 nan 8.190 nan 0.000 0.447 74 I N 0.517 121.129 120.570 0.069 0.000 2.226 74 I HA -0.210 3.960 4.170 0.000 0.000 0.245 74 I C 2.652 178.800 176.117 0.052 0.000 1.100 74 I CA 2.023 63.354 61.300 0.052 0.000 1.374 74 I CB -1.652 36.382 38.000 0.056 0.000 1.057 74 I HN 0.323 nan 8.210 nan 0.000 0.413 75 A N 0.343 123.198 122.820 0.059 0.000 1.969 75 A HA -0.105 4.215 4.320 0.000 0.000 0.218 75 A C 2.371 179.990 177.584 0.058 0.000 1.169 75 A CA 1.062 53.129 52.037 0.050 0.000 0.635 75 A CB -0.640 18.389 19.000 0.048 0.000 0.810 75 A HN 0.413 nan 8.150 nan 0.000 0.445 76 L N -0.908 120.373 121.223 0.097 0.000 2.240 76 L HA -0.030 4.310 4.340 0.000 0.000 0.211 76 L C 2.296 179.264 176.870 0.164 0.000 1.106 76 L CA 0.507 55.457 54.840 0.183 0.000 0.793 76 L CB -0.309 41.866 42.059 0.193 0.000 0.927 76 L HN 0.360 nan 8.230 nan 0.000 0.446 77 I N -0.290 120.330 120.570 0.083 0.000 2.133 77 I HA -0.301 3.869 4.170 0.000 0.000 0.238 77 I C 2.351 178.472 176.117 0.006 0.000 1.074 77 I CA 1.296 62.620 61.300 0.040 0.000 1.342 77 I CB -0.219 37.781 38.000 -0.000 0.000 1.053 77 I HN 0.139 nan 8.210 nan 0.000 0.404 78 L N 0.131 121.354 121.223 0.000 0.000 2.137 78 L HA -0.277 4.063 4.340 0.000 0.000 0.213 78 L C 2.422 179.268 176.870 -0.041 0.000 1.085 78 L CA 1.207 56.048 54.840 0.001 0.000 0.760 78 L CB -0.476 41.608 42.059 0.042 0.000 0.893 78 L HN 0.357 nan 8.230 nan 0.000 0.434 79 L N -2.160 119.003 121.223 -0.099 0.000 2.168 79 L HA -0.112 4.228 4.340 0.000 0.000 0.203 79 L C 1.983 178.586 176.870 -0.445 0.000 1.078 79 L CA 1.732 56.385 54.840 -0.312 0.000 0.780 79 L CB -0.447 41.338 42.059 -0.458 0.000 0.939 79 L HN 0.276 nan 8.230 nan 0.000 0.451 80 Y N -1.336 118.967 120.300 0.004 0.000 2.430 80 Y HA 0.349 4.899 4.550 0.000 0.000 0.254 80 Y C 1.100 176.995 175.900 -0.008 0.000 1.088 80 Y CA 0.144 58.244 58.100 -0.000 0.000 1.267 80 Y CB 0.604 39.064 38.460 -0.000 0.000 1.204 80 Y HN 0.041 nan 8.280 nan 0.000 0.515 81 A N 0.718 123.604 122.820 0.110 0.000 3.253 81 A HA 0.199 4.519 4.320 0.000 0.000 0.290 81 A C -0.717 176.857 177.584 -0.016 0.000 0.950 81 A CA -0.537 51.529 52.037 0.048 0.000 0.986 81 A CB -0.409 18.615 19.000 0.041 0.000 1.104 81 A HN 0.171 nan 8.150 nan 0.000 0.481 82 N N 2.201 120.889 118.700 -0.021 0.000 2.452 82 N HA 0.111 4.851 4.740 0.000 0.000 0.266 82 N C -1.461 173.978 175.510 -0.119 0.000 1.175 82 N CA -0.952 52.061 53.050 -0.063 0.000 0.945 82 N CB 1.384 39.870 38.487 -0.002 0.000 1.063 82 N HN 0.257 nan 8.380 nan 0.000 0.472 83 P HA -0.009 nan 4.420 nan 0.000 0.231 83 P C 0.896 178.020 177.300 -0.293 0.000 1.168 83 P CA 0.861 63.750 63.100 -0.351 0.000 0.779 83 P CB 0.075 31.466 31.700 -0.515 0.000 0.844 84 F N 0.492 120.446 119.950 0.007 0.000 2.335 84 F HA -0.075 4.452 4.527 0.000 0.000 0.296 84 F C 2.440 178.245 175.800 0.009 0.000 1.091 84 F CA 0.496 58.500 58.000 0.007 0.000 1.399 84 F CB -0.841 38.163 39.000 0.007 0.000 1.067 84 F HN -0.281 nan 8.300 nan 0.000 0.520 85 V N -1.810 118.199 119.914 0.158 0.000 2.594 85 V HA -0.059 4.061 4.120 0.000 0.000 0.253 85 V C 2.083 178.218 176.094 0.067 0.000 1.069 85 V CA 1.923 64.283 62.300 0.100 0.000 1.082 85 V CB -1.653 30.211 31.823 0.069 0.000 0.680 85 V HN 0.316 nan 8.190 nan 0.000 0.469 86 G N -0.026 108.804 108.800 0.049 0.000 2.777 86 G HA2 0.107 4.067 3.960 0.000 0.000 0.211 86 G HA3 0.107 4.067 3.960 0.000 0.000 0.211 86 G C 1.385 176.310 174.900 0.041 0.000 1.149 86 G CA 0.337 45.457 45.100 0.034 0.000 0.785 86 G HN 0.528 nan 8.290 nan 0.000 0.536 87 L N 0.190 121.451 121.223 0.064 0.000 2.395 87 L HA 0.245 4.585 4.340 0.000 0.000 0.218 87 L C 0.728 177.632 176.870 0.057 0.000 1.130 87 L CA -0.024 54.856 54.840 0.067 0.000 0.826 87 L CB -0.271 41.851 42.059 0.104 0.000 0.941 87 L HN 0.088 nan 8.230 nan 0.000 0.451 88 L N 1.010 122.269 121.223 0.059 0.000 2.361 88 L HA 0.356 4.696 4.340 0.000 0.000 0.278 88 L C 1.063 177.953 176.870 0.034 0.000 1.113 88 L CA 0.113 54.982 54.840 0.047 0.000 0.849 88 L CB -0.014 42.077 42.059 0.053 0.000 1.155 88 L HN 0.250 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 0.025 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 45.111 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925