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_s 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 D N 1.927 122.407 120.400 0.133 0.000 2.294 2 D HA 0.273 4.913 4.640 0.000 0.000 0.250 2 D C 0.514 176.871 176.300 0.094 0.000 1.058 2 D CA -0.568 53.493 54.000 0.101 0.000 0.950 2 D CB 0.983 41.842 40.800 0.098 0.000 1.158 2 D HN 0.707 nan 8.370 nan 0.000 0.453 3 M N 1.051 120.689 119.600 0.063 0.000 2.213 3 M HA -0.038 4.442 4.480 0.000 0.000 0.263 3 M C 1.501 177.844 176.300 0.071 0.000 1.062 3 M CA 1.135 56.464 55.300 0.049 0.000 1.105 3 M CB -0.715 31.907 32.600 0.036 0.000 1.385 3 M HN 0.540 nan 8.290 nan 0.000 0.417 4 L N -0.567 120.711 121.223 0.092 0.000 2.056 4 L HA -0.088 4.252 4.340 0.000 0.000 0.207 4 L C 2.177 179.149 176.870 0.170 0.000 1.078 4 L CA 1.825 56.724 54.840 0.098 0.000 0.749 4 L CB -1.095 41.006 42.059 0.070 0.000 0.901 4 L HN 0.463 nan 8.230 nan 0.000 0.433 5 F N -0.326 119.623 119.950 -0.001 0.000 2.216 5 F HA -0.249 4.278 4.527 0.000 0.000 0.300 5 F C 2.206 178.003 175.800 -0.004 0.000 1.085 5 F CA 0.760 58.758 58.000 -0.003 0.000 1.326 5 F CB 0.086 39.083 39.000 -0.004 0.000 1.027 5 F HN 0.267 nan 8.300 nan 0.000 0.497 6 A N 0.446 123.271 122.820 0.008 0.000 1.872 6 A HA -0.179 4.141 4.320 0.000 0.000 0.214 6 A C 2.060 179.626 177.584 -0.030 0.000 1.187 6 A CA 1.598 53.572 52.037 -0.105 0.000 0.614 6 A CB -0.514 18.443 19.000 -0.071 0.000 0.826 6 A HN 0.365 nan 8.150 nan 0.000 0.442 7 K N -0.677 119.740 120.400 0.028 0.000 2.002 7 K HA -0.093 4.227 4.320 0.000 0.000 0.209 7 K C 2.114 178.745 176.600 0.052 0.000 1.048 7 K CA 1.809 58.121 56.287 0.040 0.000 0.930 7 K CB -0.642 31.886 32.500 0.047 0.000 0.714 7 K HN 0.429 nan 8.250 nan 0.000 0.438 8 T N 1.066 115.673 114.554 0.088 0.000 2.624 8 T HA -0.219 4.131 4.350 0.000 0.000 0.266 8 T C 1.941 176.690 174.700 0.082 0.000 1.050 8 T CA 2.039 64.202 62.100 0.104 0.000 1.163 8 T CB -0.514 68.464 68.868 0.184 0.000 0.861 8 T HN 0.263 nan 8.240 nan 0.000 0.443 9 V N 0.280 120.231 119.914 0.061 0.000 2.591 9 V HA -0.008 4.112 4.120 0.000 0.000 0.249 9 V C 2.301 178.383 176.094 -0.020 0.000 1.053 9 V CA 1.185 63.492 62.300 0.012 0.000 1.068 9 V CB -0.603 31.193 31.823 -0.045 0.000 0.689 9 V HN 0.361 nan 8.190 nan 0.000 0.462 10 V N 0.457 120.354 119.914 -0.028 0.000 2.358 10 V HA -0.165 3.955 4.120 0.000 0.000 0.246 10 V C 2.595 178.717 176.094 0.048 0.000 1.047 10 V CA 2.437 64.725 62.300 -0.021 0.000 1.035 10 V CB -0.436 31.382 31.823 -0.008 0.000 0.658 10 V HN 0.549 nan 8.190 nan 0.000 0.452 11 L N 0.041 121.296 121.223 0.053 0.000 2.017 11 L HA -0.169 4.171 4.340 0.000 0.000 0.208 11 L C 2.782 179.673 176.870 0.034 0.000 1.073 11 L CA 1.722 56.591 54.840 0.049 0.000 0.745 11 L CB -1.018 41.060 42.059 0.032 0.000 0.894 11 L HN 0.351 nan 8.230 nan 0.000 0.432 12 A N 0.302 123.139 122.820 0.028 0.000 1.892 12 A HA -0.252 4.068 4.320 0.000 0.000 0.218 12 A C 2.556 180.151 177.584 0.018 0.000 1.188 12 A CA 2.178 54.228 52.037 0.022 0.000 0.631 12 A CB -0.900 18.116 19.000 0.027 0.000 0.822 12 A HN 0.428 nan 8.150 nan 0.000 0.447 13 A N -0.608 122.218 122.820 0.011 0.000 1.902 13 A HA -0.081 4.239 4.320 0.000 0.000 0.217 13 A C 2.433 180.037 177.584 0.034 0.000 1.181 13 A CA 2.134 54.174 52.037 0.004 0.000 0.623 13 A CB -0.989 17.989 19.000 -0.037 0.000 0.818 13 A HN 0.493 nan 8.150 nan 0.000 0.443 14 S N 0.181 115.922 115.700 0.068 0.000 2.369 14 S HA -0.213 4.257 4.470 0.000 0.000 0.225 14 S C 2.343 176.974 174.600 0.051 0.000 1.043 14 S CA 1.616 59.876 58.200 0.100 0.000 1.074 14 S CB -0.780 62.496 63.200 0.128 0.000 0.962 14 S HN 0.921 nan 8.310 nan 0.000 0.433 15 A N 0.901 123.737 122.820 0.026 0.000 1.940 15 A HA -0.157 4.163 4.320 0.000 0.000 0.221 15 A C 2.363 179.957 177.584 0.017 0.000 1.190 15 A CA 2.122 54.165 52.037 0.011 0.000 0.647 15 A CB -1.008 17.993 19.000 0.003 0.000 0.821 15 A HN 0.379 nan 8.150 nan 0.000 0.457 16 V N -0.626 119.301 119.914 0.021 0.000 2.346 16 V HA -0.066 4.054 4.120 0.000 0.000 0.244 16 V C 2.823 178.932 176.094 0.026 0.000 1.037 16 V CA 1.633 63.944 62.300 0.019 0.000 1.029 16 V CB -1.471 30.360 31.823 0.014 0.000 0.663 16 V HN 0.622 nan 8.190 nan 0.000 0.454 17 G N 0.238 109.060 108.800 0.036 0.000 2.586 17 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 17 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 17 G C 1.820 176.747 174.900 0.045 0.000 1.216 17 G CA 1.487 46.615 45.100 0.047 0.000 0.786 17 G HN 0.605 nan 8.290 nan 0.000 0.583 18 A N 0.716 123.563 122.820 0.045 0.000 1.903 18 A HA 0.017 4.337 4.320 0.000 0.000 0.219 18 A C 2.741 180.345 177.584 0.034 0.000 1.191 18 A CA 2.561 54.622 52.037 0.039 0.000 0.638 18 A CB -1.233 17.785 19.000 0.031 0.000 0.823 18 A HN 0.756 nan 8.150 nan 0.000 0.451 19 G N -1.846 106.971 108.800 0.027 0.000 2.421 19 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 19 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 19 G C 1.512 176.427 174.900 0.024 0.000 1.143 19 G CA 1.530 46.644 45.100 0.024 0.000 0.784 19 G HN 0.454 nan 8.290 nan 0.000 0.541 20 T N 1.767 116.337 114.554 0.025 0.000 2.746 20 T HA -0.017 4.333 4.350 0.000 0.000 0.267 20 T C 2.784 177.502 174.700 0.029 0.000 1.039 20 T CA 1.420 63.535 62.100 0.025 0.000 1.142 20 T CB -0.323 68.560 68.868 0.024 0.000 0.866 20 T HN 0.350 nan 8.240 nan 0.000 0.444 21 A N 1.695 124.536 122.820 0.036 0.000 2.019 21 A HA 0.008 4.328 4.320 0.000 0.000 0.219 21 A C 2.177 179.784 177.584 0.038 0.000 1.164 21 A CA 1.023 53.085 52.037 0.041 0.000 0.644 21 A CB -0.545 18.484 19.000 0.049 0.000 0.805 21 A HN 0.359 nan 8.150 nan 0.000 0.449 22 M N -0.490 119.130 119.600 0.033 0.000 2.630 22 M HA 0.057 4.537 4.480 0.000 0.000 0.254 22 M C 1.666 177.980 176.300 0.022 0.000 1.092 22 M CA 0.743 56.060 55.300 0.028 0.000 1.087 22 M CB -1.026 31.590 32.600 0.027 0.000 1.453 22 M HN 0.421 nan 8.290 nan 0.000 0.509 23 I N 0.674 121.257 120.570 0.022 0.000 2.423 23 I HA -0.260 3.910 4.170 0.000 0.000 0.254 23 I C 2.635 178.762 176.117 0.017 0.000 1.151 23 I CA 0.959 62.269 61.300 0.018 0.000 1.421 23 I CB -0.603 37.407 38.000 0.017 0.000 1.079 23 I HN 0.249 nan 8.210 nan 0.000 0.431 24 A N 1.236 124.069 122.820 0.021 0.000 1.958 24 A HA -0.242 4.078 4.320 0.000 0.000 0.221 24 A C 2.462 180.050 177.584 0.006 0.000 1.178 24 A CA 2.021 54.068 52.037 0.018 0.000 0.642 24 A CB -1.593 17.424 19.000 0.028 0.000 0.816 24 A HN 0.482 nan 8.150 nan 0.000 0.453 25 G N -0.071 108.732 108.800 0.005 0.000 2.605 25 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 25 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 25 G C 1.369 176.269 174.900 0.000 0.000 1.092 25 G CA 1.134 46.233 45.100 -0.001 0.000 0.730 25 G HN 0.581 nan 8.290 nan 0.000 0.588 26 I N 0.993 121.565 120.570 0.003 0.000 2.208 26 I HA -0.128 4.042 4.170 0.000 0.000 0.245 26 I C 3.055 179.173 176.117 0.001 0.000 1.097 26 I CA 1.046 62.349 61.300 0.004 0.000 1.363 26 I CB -0.525 37.478 38.000 0.005 0.000 1.051 26 I HN 0.244 nan 8.210 nan 0.000 0.413 27 G N 1.578 110.377 108.800 -0.002 0.000 2.484 27 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 27 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 27 G C -0.500 174.397 174.900 -0.006 0.000 1.219 27 G CA 0.723 45.819 45.100 -0.005 0.000 0.791 27 G HN 0.283 nan 8.290 nan 0.000 0.550 28 P HA -0.100 nan 4.420 nan 0.000 0.216 28 P C 2.133 179.433 177.300 0.001 0.000 1.154 28 P CA 1.839 64.931 63.100 -0.012 0.000 0.865 28 P CB -0.490 31.194 31.700 -0.026 0.000 0.789 29 G N -0.541 108.260 108.800 0.002 0.000 2.469 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 29 G C 1.608 176.520 174.900 0.020 0.000 1.150 29 G CA 0.946 46.051 45.100 0.009 0.000 0.763 29 G HN 0.179 nan 8.290 nan 0.000 0.561 30 V N 1.276 121.203 119.914 0.021 0.000 2.255 30 V HA 0.005 4.125 4.120 0.000 0.000 0.243 30 V C 3.155 179.283 176.094 0.057 0.000 1.038 30 V CA 2.066 64.385 62.300 0.033 0.000 1.008 30 V CB -1.146 30.687 31.823 0.016 0.000 0.645 30 V HN 0.425 nan 8.190 nan 0.000 0.449 31 G N -1.000 107.824 108.800 0.039 0.000 2.418 31 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 31 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 31 G C 1.489 176.448 174.900 0.099 0.000 1.158 31 G CA 0.783 45.916 45.100 0.055 0.000 0.771 31 G HN 0.580 nan 8.290 nan 0.000 0.545 32 Q N -0.049 119.787 119.800 0.060 0.000 2.172 32 Q HA 0.052 4.392 4.340 0.000 0.000 0.200 32 Q C 2.797 178.827 176.000 0.051 0.000 0.964 32 Q CA 0.801 56.634 55.803 0.049 0.000 0.855 32 Q CB -0.178 28.572 28.738 0.021 0.000 0.918 32 Q HN 0.449 nan 8.270 nan 0.000 0.444 33 G N 0.165 109.000 108.800 0.059 0.000 2.403 33 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 33 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 33 G C 1.161 176.098 174.900 0.060 0.000 1.154 33 G CA 0.469 45.597 45.100 0.047 0.000 0.784 33 G HN 0.340 nan 8.290 nan 0.000 0.538 34 Y N 2.029 122.326 120.300 -0.005 0.000 2.097 34 Y HA -0.072 4.478 4.550 0.000 0.000 0.282 34 Y C 2.971 178.868 175.900 -0.005 0.000 1.152 34 Y CA 1.784 59.882 58.100 -0.004 0.000 1.136 34 Y CB -0.472 37.986 38.460 -0.004 0.000 0.975 34 Y HN 0.247 nan 8.280 nan 0.000 0.498 35 A N 0.660 123.543 122.820 0.104 0.000 1.927 35 A HA -0.283 4.037 4.320 0.000 0.000 0.220 35 A C 2.402 179.941 177.584 -0.075 0.000 1.185 35 A CA 2.466 54.509 52.037 0.010 0.000 0.639 35 A CB -1.640 17.394 19.000 0.056 0.000 0.820 35 A HN 0.687 nan 8.150 nan 0.000 0.451 36 A N -0.883 121.904 122.820 -0.055 0.000 1.930 36 A HA 0.185 4.505 4.320 0.000 0.000 0.217 36 A C 2.371 179.899 177.584 -0.094 0.000 1.175 36 A CA 1.758 53.760 52.037 -0.058 0.000 0.627 36 A CB -1.220 17.761 19.000 -0.032 0.000 0.815 36 A HN 0.793 nan 8.150 nan 0.000 0.443 37 G N -0.657 108.058 108.800 -0.142 0.000 2.448 37 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 37 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 37 G C 1.584 176.363 174.900 -0.203 0.000 1.135 37 G CA 0.847 45.849 45.100 -0.162 0.000 0.784 37 G HN 0.346 nan 8.290 nan 0.000 0.543 38 K N 0.940 121.176 120.400 -0.273 0.000 2.076 38 K HA 0.221 4.541 4.320 0.000 0.000 0.204 38 K C 2.846 179.373 176.600 -0.122 0.000 1.051 38 K CA 0.970 57.121 56.287 -0.227 0.000 0.949 38 K CB -0.828 31.507 32.500 -0.274 0.000 0.726 38 K HN 0.198 nan 8.250 nan 0.000 0.443 39 A N 1.124 123.887 122.820 -0.096 0.000 1.940 39 A HA -0.139 4.181 4.320 0.000 0.000 0.219 39 A C 2.448 179.999 177.584 -0.054 0.000 1.176 39 A CA 1.765 53.767 52.037 -0.059 0.000 0.631 39 A CB -0.688 18.286 19.000 -0.044 0.000 0.814 39 A HN 0.057 nan 8.150 nan 0.000 0.446 40 V N 0.213 120.090 119.914 -0.062 0.000 2.358 40 V HA -0.241 3.879 4.120 0.000 0.000 0.246 40 V C 2.571 178.637 176.094 -0.046 0.000 1.047 40 V CA 2.200 64.471 62.300 -0.048 0.000 1.035 40 V CB -0.636 31.158 31.823 -0.049 0.000 0.658 40 V HN 0.854 nan 8.190 nan 0.000 0.452 41 E N 0.196 120.362 120.200 -0.058 0.000 2.072 41 E HA -0.188 4.162 4.350 0.000 0.000 0.191 41 E C 2.227 178.805 176.600 -0.038 0.000 0.985 41 E CA 1.685 58.056 56.400 -0.048 0.000 0.801 41 E CB -0.134 29.529 29.700 -0.060 0.000 0.750 41 E HN 0.552 nan 8.360 nan 0.000 0.452 42 S N 0.672 116.347 115.700 -0.042 0.000 2.383 42 S HA -0.124 4.346 4.470 0.000 0.000 0.227 42 S C 2.151 176.737 174.600 -0.023 0.000 1.026 42 S CA 1.209 59.391 58.200 -0.031 0.000 0.981 42 S CB -0.089 63.092 63.200 -0.032 0.000 0.818 42 S HN 0.473 nan 8.310 nan 0.000 0.472 43 V N 0.207 120.106 119.914 -0.025 0.000 2.667 43 V HA 0.114 4.234 4.120 0.000 0.000 0.252 43 V C 2.153 178.237 176.094 -0.017 0.000 1.065 43 V CA 1.265 63.553 62.300 -0.019 0.000 1.083 43 V CB -1.221 30.591 31.823 -0.019 0.000 0.692 43 V HN 0.376 nan 8.190 nan 0.000 0.468 44 A N 0.818 123.626 122.820 -0.019 0.000 1.897 44 A HA -0.065 4.255 4.320 0.000 0.000 0.215 44 A C 2.403 179.979 177.584 -0.014 0.000 1.181 44 A CA 1.691 53.718 52.037 -0.017 0.000 0.620 44 A CB -0.480 18.509 19.000 -0.018 0.000 0.821 44 A HN 0.543 nan 8.150 nan 0.000 0.443 45 R N -0.959 119.532 120.500 -0.015 0.000 2.062 45 R HA -0.023 4.317 4.340 0.000 0.000 0.231 45 R C 0.431 176.725 176.300 -0.010 0.000 1.136 45 R CA 1.329 57.421 56.100 -0.012 0.000 0.948 45 R CB -0.101 30.192 30.300 -0.012 0.000 0.845 45 R HN 0.447 nan 8.270 nan 0.000 0.430 46 Q N -0.499 119.294 119.800 -0.011 0.000 2.721 46 Q HA 0.181 4.521 4.340 0.000 0.000 0.257 46 Q C -2.111 173.884 176.000 -0.009 0.000 1.070 46 Q CA -1.510 54.288 55.803 -0.009 0.000 0.910 46 Q CB 1.702 30.436 28.738 -0.008 0.000 1.163 46 Q HN -0.005 nan 8.270 nan 0.000 0.501 47 P HA -0.257 nan 4.420 nan 0.000 0.217 47 P C 0.315 177.610 177.300 -0.007 0.000 1.148 47 P CA 1.367 64.462 63.100 -0.008 0.000 0.834 47 P CB 0.367 32.062 31.700 -0.007 0.000 0.783 48 E N -0.591 119.605 120.200 -0.006 0.000 2.478 48 E HA 0.018 4.369 4.350 0.000 0.000 0.198 48 E C 1.431 178.028 176.600 -0.005 0.000 1.046 48 E CA 1.020 57.417 56.400 -0.005 0.000 0.870 48 E CB -1.081 28.617 29.700 -0.004 0.000 0.818 48 E HN 0.209 nan 8.360 nan 0.000 0.527 49 A N 0.563 123.380 122.820 -0.006 0.000 2.503 49 A HA 0.212 4.532 4.320 0.000 0.000 0.263 49 A C 1.609 179.189 177.584 -0.007 0.000 1.258 49 A CA -0.227 51.806 52.037 -0.006 0.000 0.936 49 A CB -0.174 18.823 19.000 -0.006 0.000 1.070 49 A HN 0.091 nan 8.150 nan 0.000 0.522 50 K N 0.375 120.771 120.400 -0.008 0.000 2.059 50 K HA -0.216 4.104 4.320 0.000 0.000 0.212 50 K C 2.029 178.624 176.600 -0.008 0.000 1.050 50 K CA 1.917 58.199 56.287 -0.009 0.000 0.927 50 K CB -0.459 32.036 32.500 -0.008 0.000 0.714 50 K HN 0.459 nan 8.250 nan 0.000 0.447 51 G N 1.167 109.963 108.800 -0.006 0.000 2.553 51 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 51 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 51 G C 1.128 176.026 174.900 -0.004 0.000 1.195 51 G CA 1.441 46.538 45.100 -0.005 0.000 0.779 51 G HN 0.378 nan 8.290 nan 0.000 0.577 52 D N 0.346 120.743 120.400 -0.004 0.000 2.144 52 D HA -0.020 4.620 4.640 0.000 0.000 0.200 52 D C 2.594 178.891 176.300 -0.004 0.000 0.978 52 D CA 0.321 54.319 54.000 -0.003 0.000 0.833 52 D CB -0.087 40.712 40.800 -0.002 0.000 0.961 52 D HN 0.366 nan 8.370 nan 0.000 0.470 53 I N 0.646 121.212 120.570 -0.006 0.000 2.208 53 I HA -0.245 3.925 4.170 0.000 0.000 0.245 53 I C 2.361 178.472 176.117 -0.010 0.000 1.097 53 I CA 0.972 62.267 61.300 -0.009 0.000 1.363 53 I CB 0.013 38.005 38.000 -0.013 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.413 54 I N -0.442 120.123 120.570 -0.009 0.000 2.585 54 I HA -0.186 3.984 4.170 0.000 0.000 0.254 54 I C 2.689 178.802 176.117 -0.006 0.000 1.129 54 I CA 0.969 62.264 61.300 -0.009 0.000 1.455 54 I CB -0.058 37.937 38.000 -0.009 0.000 1.111 54 I HN 0.236 nan 8.210 nan 0.000 0.433 55 S N -0.056 115.642 115.700 -0.004 0.000 2.402 55 S HA -0.165 4.305 4.470 0.000 0.000 0.229 55 S C 1.925 176.525 174.600 -0.001 0.000 1.021 55 S CA 1.856 60.055 58.200 -0.002 0.000 0.974 55 S CB -0.678 62.521 63.200 -0.002 0.000 0.800 55 S HN 0.351 nan 8.310 nan 0.000 0.484 56 T N 2.290 116.843 114.554 -0.000 0.000 2.812 56 T HA 0.048 4.399 4.350 0.000 0.000 0.264 56 T C 1.756 176.459 174.700 0.004 0.000 1.042 56 T CA 1.378 63.480 62.100 0.003 0.000 1.140 56 T CB -0.417 68.453 68.868 0.003 0.000 0.870 56 T HN 0.426 nan 8.240 nan 0.000 0.445 57 M N 1.050 120.650 119.600 -0.000 0.000 2.082 57 M HA -0.152 4.328 4.480 0.000 0.000 0.258 57 M C 2.205 178.506 176.300 0.002 0.000 1.069 57 M CA 1.742 57.041 55.300 -0.000 0.000 1.102 57 M CB -0.407 32.188 32.600 -0.008 0.000 1.336 57 M HN 0.104 nan 8.290 nan 0.000 0.404 58 V N 0.846 120.760 119.914 -0.001 0.000 2.261 58 V HA -0.314 3.806 4.120 0.000 0.000 0.246 58 V C 2.428 178.522 176.094 -0.000 0.000 1.047 58 V CA 2.035 64.334 62.300 -0.002 0.000 1.015 58 V CB -0.805 31.016 31.823 -0.003 0.000 0.642 58 V HN 0.611 nan 8.190 nan 0.000 0.446 59 L N 0.336 121.560 121.223 0.001 0.000 2.012 59 L HA -0.146 4.194 4.340 0.000 0.000 0.210 59 L C 2.375 179.248 176.870 0.004 0.000 1.073 59 L CA 2.282 57.123 54.840 0.002 0.000 0.748 59 L CB -0.998 41.063 42.059 0.004 0.000 0.891 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.053 107.752 108.800 0.008 0.000 2.440 60 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 60 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 60 G C 1.414 176.321 174.900 0.012 0.000 1.154 60 G CA 0.674 45.782 45.100 0.014 0.000 0.767 60 G HN 0.508 nan 8.290 nan 0.000 0.552 61 Q N -0.066 119.740 119.800 0.009 0.000 2.123 61 Q HA 0.087 4.427 4.340 0.000 0.000 0.199 61 Q C 3.053 179.048 176.000 -0.008 0.000 0.966 61 Q CA 0.930 56.735 55.803 0.005 0.000 0.845 61 Q CB -0.199 28.541 28.738 0.003 0.000 0.907 61 Q HN 0.476 nan 8.270 nan 0.000 0.439 62 A N 0.389 123.203 122.820 -0.010 0.000 1.883 62 A HA -0.164 4.157 4.320 0.000 0.000 0.217 62 A C 2.309 179.876 177.584 -0.027 0.000 1.186 62 A CA 1.454 53.480 52.037 -0.018 0.000 0.624 62 A CB -0.808 18.185 19.000 -0.012 0.000 0.822 62 A HN 0.216 nan 8.150 nan 0.000 0.444 63 V N -0.126 119.778 119.914 -0.017 0.000 2.287 63 V HA -0.280 3.840 4.120 0.000 0.000 0.248 63 V C 3.022 179.093 176.094 -0.037 0.000 1.053 63 V CA 2.038 64.326 62.300 -0.020 0.000 1.027 63 V CB -1.230 30.590 31.823 -0.004 0.000 0.646 63 V HN 0.624 nan 8.190 nan 0.000 0.447 64 A N -0.379 122.425 122.820 -0.027 0.000 2.070 64 A HA -0.228 4.092 4.320 0.000 0.000 0.220 64 A C 2.136 179.684 177.584 -0.060 0.000 1.159 64 A CA 1.767 53.785 52.037 -0.033 0.000 0.656 64 A CB -0.480 18.515 19.000 -0.009 0.000 0.800 64 A HN 0.566 nan 8.150 nan 0.000 0.453 65 E N 0.905 121.065 120.200 -0.068 0.000 2.160 65 E HA -0.169 4.181 4.350 0.000 0.000 0.195 65 E C 2.152 178.645 176.600 -0.179 0.000 0.991 65 E CA 1.573 57.916 56.400 -0.094 0.000 0.810 65 E CB -0.322 29.335 29.700 -0.072 0.000 0.742 65 E HN 0.724 nan 8.360 nan 0.000 0.466 66 S N -0.969 114.587 115.700 -0.239 0.000 2.400 66 S HA -0.229 4.241 4.470 0.000 0.000 0.232 66 S C 2.134 176.173 174.600 -0.935 0.000 1.025 66 S CA 1.710 59.615 58.200 -0.491 0.000 0.993 66 S CB -1.185 61.776 63.200 -0.399 0.000 0.808 66 S HN 0.457 nan 8.310 nan 0.000 0.478 67 T N -1.660 112.563 114.554 -0.552 0.000 3.055 67 T HA 0.250 4.600 4.350 0.000 0.000 0.265 67 T C 1.909 176.497 174.700 -0.186 0.000 1.111 67 T CA 0.779 62.655 62.100 -0.374 0.000 1.118 67 T CB -0.823 68.005 68.868 -0.067 0.000 0.909 67 T HN 0.442 nan 8.240 nan 0.000 0.501 68 G N 2.567 111.267 108.800 -0.167 0.000 2.453 68 G HA2 -0.073 3.887 3.960 0.000 0.000 0.215 68 G HA3 -0.073 3.887 3.960 0.000 0.000 0.215 68 G C 1.439 176.297 174.900 -0.071 0.000 1.201 68 G CA 0.894 45.945 45.100 -0.083 0.000 0.784 68 G HN 0.428 nan 8.290 nan 0.000 0.545 69 I N 0.693 121.187 120.570 -0.127 0.000 2.091 69 I HA -0.187 3.983 4.170 0.000 0.000 0.239 69 I C 2.677 178.825 176.117 0.052 0.000 1.061 69 I CA 0.854 62.117 61.300 -0.062 0.000 1.317 69 I CB -1.755 36.192 38.000 -0.089 0.000 1.031 69 I HN 0.181 nan 8.210 nan 0.000 0.401 70 Y N 1.519 121.824 120.300 0.008 0.000 2.096 70 Y HA -0.272 4.278 4.550 0.000 0.000 0.276 70 Y C 3.036 178.943 175.900 0.011 0.000 1.209 70 Y CA 1.332 59.438 58.100 0.008 0.000 1.137 70 Y CB -1.823 36.642 38.460 0.008 0.000 0.956 70 Y HN 0.161 nan 8.280 nan 0.000 0.506 71 S N -0.232 115.563 115.700 0.159 0.000 2.368 71 S HA -0.138 4.332 4.470 0.000 0.000 0.224 71 S C 2.107 176.753 174.600 0.076 0.000 1.029 71 S CA 1.127 59.386 58.200 0.099 0.000 0.988 71 S CB -0.702 62.538 63.200 0.066 0.000 0.838 71 S HN 0.387 nan 8.310 nan 0.000 0.462 72 L N 1.984 123.244 121.223 0.062 0.000 2.046 72 L HA -0.028 4.312 4.340 0.000 0.000 0.208 72 L C 2.103 179.012 176.870 0.064 0.000 1.077 72 L CA 1.604 56.476 54.840 0.053 0.000 0.747 72 L CB -0.797 41.283 42.059 0.036 0.000 0.896 72 L HN 0.126 nan 8.230 nan 0.000 0.432 73 V N -0.226 119.733 119.914 0.074 0.000 2.343 73 V HA -0.273 3.847 4.120 0.000 0.000 0.247 73 V C 2.565 178.694 176.094 0.059 0.000 1.051 73 V CA 1.582 63.923 62.300 0.069 0.000 1.036 73 V CB -0.583 31.289 31.823 0.082 0.000 0.654 73 V HN 0.384 nan 8.190 nan 0.000 0.451 74 I N 0.621 121.228 120.570 0.063 0.000 2.179 74 I HA -0.197 3.973 4.170 0.000 0.000 0.242 74 I C 2.746 178.890 176.117 0.046 0.000 1.088 74 I CA 1.879 63.205 61.300 0.045 0.000 1.357 74 I CB -1.722 36.308 38.000 0.049 0.000 1.051 74 I HN 0.294 nan 8.210 nan 0.000 0.409 75 A N 0.538 123.392 122.820 0.056 0.000 1.927 75 A HA -0.211 4.109 4.320 0.000 0.000 0.220 75 A C 2.401 180.027 177.584 0.070 0.000 1.185 75 A CA 1.721 53.792 52.037 0.056 0.000 0.639 75 A CB -0.860 18.175 19.000 0.059 0.000 0.820 75 A HN 0.448 nan 8.150 nan 0.000 0.451 76 L N -1.243 120.036 121.223 0.094 0.000 2.307 76 L HA 0.039 4.379 4.340 0.000 0.000 0.211 76 L C 2.297 179.256 176.870 0.148 0.000 1.099 76 L CA 0.348 55.288 54.840 0.166 0.000 0.816 76 L CB -0.244 41.902 42.059 0.145 0.000 0.952 76 L HN 0.361 nan 8.230 nan 0.000 0.455 77 I N -0.097 120.515 120.570 0.070 0.000 2.226 77 I HA -0.317 3.853 4.170 0.000 0.000 0.245 77 I C 2.286 178.401 176.117 -0.003 0.000 1.100 77 I CA 1.396 62.711 61.300 0.024 0.000 1.374 77 I CB -0.131 37.858 38.000 -0.020 0.000 1.057 77 I HN 0.195 nan 8.210 nan 0.000 0.413 78 L N -0.075 121.148 121.223 -0.001 0.000 2.201 78 L HA -0.181 4.159 4.340 0.000 0.000 0.212 78 L C 2.273 179.125 176.870 -0.031 0.000 1.105 78 L CA 0.952 55.786 54.840 -0.010 0.000 0.775 78 L CB -0.315 41.759 42.059 0.026 0.000 0.913 78 L HN 0.296 nan 8.230 nan 0.000 0.440 79 L N -2.247 118.945 121.223 -0.051 0.000 2.221 79 L HA -0.070 4.270 4.340 0.000 0.000 0.202 79 L C 1.572 178.250 176.870 -0.320 0.000 1.074 79 L CA 1.223 55.926 54.840 -0.229 0.000 0.795 79 L CB -0.320 41.518 42.059 -0.368 0.000 0.960 79 L HN 0.236 nan 8.230 nan 0.000 0.458 80 Y N -0.713 119.584 120.300 -0.005 0.000 2.500 80 Y HA 0.448 4.998 4.550 0.000 0.000 0.246 80 Y C 0.852 176.743 175.900 -0.015 0.000 1.146 80 Y CA -0.048 58.048 58.100 -0.006 0.000 1.230 80 Y CB 0.724 39.181 38.460 -0.004 0.000 1.214 80 Y HN 0.044 nan 8.280 nan 0.000 0.526 81 A N 0.626 123.503 122.820 0.095 0.000 3.415 81 A HA 0.158 4.478 4.320 0.000 0.000 0.244 81 A C -0.743 176.824 177.584 -0.030 0.000 0.988 81 A CA -0.587 51.471 52.037 0.034 0.000 0.991 81 A CB -0.335 18.683 19.000 0.030 0.000 1.240 81 A HN 0.180 nan 8.150 nan 0.000 0.541 82 N N 2.253 120.929 118.700 -0.040 0.000 2.447 82 N HA 0.090 4.830 4.740 0.000 0.000 0.263 82 N C -1.439 173.985 175.510 -0.143 0.000 1.226 82 N CA -0.484 52.512 53.050 -0.091 0.000 0.906 82 N CB 1.274 39.741 38.487 -0.035 0.000 1.060 82 N HN 0.310 nan 8.380 nan 0.000 0.468 83 P HA 0.055 nan 4.420 nan 0.000 0.255 83 P C 0.619 177.740 177.300 -0.298 0.000 1.248 83 P CA 0.568 63.469 63.100 -0.330 0.000 0.807 83 P CB 0.088 31.520 31.700 -0.447 0.000 1.150 84 F N 0.101 120.048 119.950 -0.005 0.000 2.374 84 F HA -0.020 4.507 4.527 0.000 0.000 0.291 84 F C 2.475 178.269 175.800 -0.010 0.000 1.084 84 F CA 0.231 58.225 58.000 -0.010 0.000 1.413 84 F CB -0.632 38.360 39.000 -0.014 0.000 1.099 84 F HN -0.267 nan 8.300 nan 0.000 0.534 85 V N -0.080 119.921 119.914 0.144 0.000 2.720 85 V HA -0.079 4.042 4.120 0.000 0.000 0.256 85 V C 1.970 178.097 176.094 0.055 0.000 1.082 85 V CA 2.294 64.645 62.300 0.084 0.000 1.101 85 V CB -1.045 30.812 31.823 0.057 0.000 0.693 85 V HN 0.309 nan 8.190 nan 0.000 0.479 86 G N 0.347 109.172 108.800 0.042 0.000 2.448 86 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 86 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 86 G C 1.384 176.305 174.900 0.036 0.000 1.135 86 G CA 0.846 45.963 45.100 0.028 0.000 0.784 86 G HN 0.588 nan 8.290 nan 0.000 0.543 87 L N 0.407 121.666 121.223 0.060 0.000 2.599 87 L HA 0.298 4.638 4.340 0.000 0.000 0.230 87 L C 0.601 177.497 176.870 0.044 0.000 1.141 87 L CA -0.285 54.590 54.840 0.059 0.000 0.877 87 L CB -0.302 41.813 42.059 0.094 0.000 1.009 87 L HN 0.068 nan 8.230 nan 0.000 0.447 88 L N 0.402 121.650 121.223 0.041 0.000 2.371 88 L HA 0.319 4.659 4.340 0.000 0.000 0.272 88 L C 1.427 178.307 176.870 0.016 0.000 1.124 88 L CA -0.376 54.477 54.840 0.021 0.000 0.816 88 L CB 0.414 42.486 42.059 0.020 0.000 1.129 88 L HN 0.098 nan 8.230 nan 0.000 0.448 89 G N 0.000 108.805 108.800 0.008 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 45.104 45.100 0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925