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 2vql_1_A DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.896 176.870 0.043 0.000 0.000 13 L CA 0.000 54.877 54.840 0.062 0.000 0.000 13 L CB 0.000 42.086 42.059 0.045 0.000 0.000 14 S N 1.612 117.326 115.700 0.023 0.000 2.572 14 S HA 0.128 4.600 4.470 0.004 0.000 0.267 14 S C -2.036 172.532 174.600 -0.052 0.000 1.361 14 S CA -0.584 57.608 58.200 -0.015 0.000 1.009 14 S CB -0.211 62.975 63.200 -0.022 0.000 0.888 14 S HN 0.032 nan 8.310 nan 0.000 0.553 15 P HA 0.022 nan 4.420 nan 0.000 0.310 15 P C 0.642 177.830 177.300 -0.185 0.000 1.512 15 P CA 0.432 63.457 63.100 -0.124 0.000 0.753 15 P CB -0.220 31.412 31.700 -0.113 0.000 1.608 16 Q N -0.928 118.725 119.800 -0.245 0.000 2.063 16 Q HA 0.005 4.347 4.340 0.004 0.000 0.194 16 Q C 0.126 175.729 176.000 -0.662 0.000 0.974 16 Q CA 1.351 56.834 55.803 -0.533 0.000 0.827 16 Q CB -0.045 28.290 28.738 -0.672 0.000 0.902 16 Q HN 0.430 nan 8.270 nan 0.000 0.462 17 Y N 1.854 122.138 120.300 -0.027 0.000 2.748 17 Y HA 0.235 4.787 4.550 0.004 0.000 0.359 17 Y C -0.076 175.817 175.900 -0.012 0.000 1.030 17 Y CA -1.364 56.726 58.100 -0.017 0.000 1.169 17 Y CB -0.060 38.398 38.460 -0.002 0.000 1.127 17 Y HN 0.177 nan 8.280 nan 0.000 0.644 18 N N -0.066 118.654 118.700 0.033 0.000 2.681 18 N HA 0.194 4.937 4.740 0.004 0.000 0.311 18 N C 0.887 176.418 175.510 0.034 0.000 1.303 18 N CA -0.922 52.124 53.050 -0.007 0.000 0.926 18 N CB 0.263 38.630 38.487 -0.200 0.000 1.136 18 N HN 0.478 nan 8.380 nan 0.000 0.592 19 W N -1.346 119.973 121.300 0.031 0.000 2.576 19 W HA 0.146 4.808 4.660 0.004 0.000 0.270 19 W C 0.654 177.184 176.519 0.019 0.000 1.255 19 W CA 0.048 57.407 57.345 0.025 0.000 1.314 19 W CB -1.222 28.248 29.460 0.017 0.000 1.101 19 W HN 0.132 nan 8.180 nan 0.000 0.595 20 V N 2.786 122.345 119.914 -0.591 0.000 2.244 20 V HA -0.263 3.860 4.120 0.004 0.000 0.244 20 V C 3.055 179.042 176.094 -0.178 0.000 1.042 20 V CA 3.035 65.043 62.300 -0.487 0.000 1.006 20 V CB -1.699 29.686 31.823 -0.730 0.000 0.641 20 V HN 0.186 nan 8.190 nan 0.000 0.446 21 A N -0.624 122.090 122.820 -0.178 0.000 1.883 21 A HA -0.283 4.040 4.320 0.004 0.000 0.217 21 A C 2.336 179.911 177.584 -0.015 0.000 1.186 21 A CA 2.421 54.404 52.037 -0.090 0.000 0.624 21 A CB -1.319 17.619 19.000 -0.102 0.000 0.822 21 A HN 0.615 nan 8.150 nan 0.000 0.444 22 c N -0.952 117.664 118.600 0.026 0.000 2.410 22 c HA 0.008 4.580 4.570 0.004 0.000 0.281 22 c C 2.899 177.033 174.090 0.074 0.000 1.318 22 c CA 0.455 56.829 56.329 0.074 0.000 1.776 22 c CB -1.705 40.873 42.510 0.113 0.000 1.942 22 c HN 0.729 nan 8.230 nan 0.000 0.508 23 G N 0.787 109.637 108.800 0.084 0.000 2.414 23 G HA2 -0.123 3.840 3.960 0.004 0.000 0.215 23 G HA3 -0.123 3.840 3.960 0.004 0.000 0.215 23 G C 1.428 176.361 174.900 0.055 0.000 1.188 23 G CA 0.733 45.891 45.100 0.096 0.000 0.783 23 G HN 0.508 nan 8.290 nan 0.000 0.537 24 I N 0.289 120.875 120.570 0.027 0.000 2.151 24 I HA -0.209 3.963 4.170 0.004 0.000 0.243 24 I C 2.612 178.741 176.117 0.019 0.000 1.080 24 I CA 0.827 62.135 61.300 0.013 0.000 1.339 24 I CB -0.336 37.658 38.000 -0.011 0.000 1.039 24 I HN 0.178 nan 8.210 nan 0.000 0.409 25 L N 0.949 122.186 121.223 0.023 0.000 1.976 25 L HA -0.255 4.088 4.340 0.004 0.000 0.209 25 L C 2.561 179.449 176.870 0.030 0.000 1.071 25 L CA 2.074 56.931 54.840 0.028 0.000 0.746 25 L CB -0.748 41.333 42.059 0.037 0.000 0.890 25 L HN 0.246 nan 8.230 nan 0.000 0.432 26 E N -0.966 119.257 120.200 0.037 0.000 2.097 26 E HA -0.231 4.122 4.350 0.004 0.000 0.196 26 E C 1.998 178.616 176.600 0.030 0.000 1.000 26 E CA 1.276 57.697 56.400 0.034 0.000 0.804 26 E CB -0.523 29.202 29.700 0.041 0.000 0.740 26 E HN 0.666 nan 8.360 nan 0.000 0.454 27 G N 0.360 109.180 108.800 0.033 0.000 2.587 27 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 27 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 27 G C 1.591 176.506 174.900 0.025 0.000 1.240 27 G CA 1.014 46.131 45.100 0.029 0.000 0.794 27 G HN 0.467 nan 8.290 nan 0.000 0.580 28 G N 0.550 109.364 108.800 0.023 0.000 2.507 28 G HA2 -0.222 3.740 3.960 0.004 0.000 0.221 28 G HA3 -0.222 3.740 3.960 0.004 0.000 0.221 28 G C 1.813 176.727 174.900 0.022 0.000 1.119 28 G CA 1.000 46.113 45.100 0.022 0.000 0.751 28 G HN 0.429 nan 8.290 nan 0.000 0.574 29 L N -0.543 120.693 121.223 0.022 0.000 2.131 29 L HA 0.057 4.400 4.340 0.004 0.000 0.206 29 L C 2.929 179.811 176.870 0.020 0.000 1.087 29 L CA 0.876 55.728 54.840 0.020 0.000 0.767 29 L CB -0.201 41.869 42.059 0.018 0.000 0.917 29 L HN 0.168 nan 8.230 nan 0.000 0.441 30 K N 0.058 120.469 120.400 0.019 0.000 2.155 30 K HA -0.053 4.270 4.320 0.004 0.000 0.203 30 K C 2.185 178.797 176.600 0.019 0.000 1.052 30 K CA 1.013 57.311 56.287 0.018 0.000 0.948 30 K CB -0.081 32.429 32.500 0.017 0.000 0.728 30 K HN 0.231 nan 8.250 nan 0.000 0.448 31 A N 1.967 124.799 122.820 0.021 0.000 1.841 31 A HA -0.159 4.164 4.320 0.004 0.000 0.216 31 A C 2.376 179.974 177.584 0.023 0.000 1.199 31 A CA 2.126 54.176 52.037 0.021 0.000 0.621 31 A CB -0.827 18.186 19.000 0.022 0.000 0.835 31 A HN 0.322 nan 8.150 nan 0.000 0.445 32 A N -1.495 121.340 122.820 0.025 0.000 2.216 32 A HA 0.379 4.701 4.320 0.004 0.000 0.214 32 A C 1.661 179.261 177.584 0.027 0.000 1.160 32 A CA 1.288 53.342 52.037 0.029 0.000 0.725 32 A CB -1.307 17.712 19.000 0.032 0.000 0.784 32 A HN 2.207 nan 8.150 nan 0.000 0.472 33 G N -1.071 107.743 108.800 0.023 0.000 2.422 33 G HA2 -0.057 3.905 3.960 0.004 0.000 0.290 33 G HA3 -0.057 3.905 3.960 0.004 0.000 0.290 33 G C 0.453 175.366 174.900 0.022 0.000 1.059 33 G CA 0.687 45.800 45.100 0.021 0.000 1.242 33 G HN 1.613 nan 8.290 nan 0.000 0.520 34 V N -2.677 117.249 119.914 0.021 0.000 3.380 34 V HA 0.573 4.695 4.120 0.004 0.000 0.277 34 V C 0.965 177.070 176.094 0.017 0.000 1.590 34 V CA 0.353 62.665 62.300 0.021 0.000 1.019 34 V CB 0.104 31.941 31.823 0.022 0.000 0.828 34 V HN 0.740 nan 8.190 nan 0.000 0.427 35 L N 1.792 123.024 121.223 0.014 0.000 2.439 35 L HA 0.682 5.024 4.340 0.004 0.000 0.261 35 L C -0.082 176.792 176.870 0.006 0.000 1.153 35 L CA 0.533 55.378 54.840 0.009 0.000 0.808 35 L CB 0.899 42.963 42.059 0.008 0.000 1.126 35 L HN 0.502 nan 8.230 nan 0.000 0.460 36 E N 1.015 121.214 120.200 -0.002 0.000 2.407 36 E HA 0.231 4.584 4.350 0.004 0.000 0.279 36 E C -1.351 175.237 176.600 -0.021 0.000 1.012 36 E CA -0.796 55.602 56.400 -0.005 0.000 0.800 36 E CB 1.486 31.189 29.700 0.004 0.000 1.276 36 E HN 0.532 nan 8.360 nan 0.000 0.452 37 E N -0.102 120.086 120.200 -0.020 0.000 2.383 37 E HA 0.191 4.543 4.350 0.004 0.000 0.264 37 E C 0.195 176.762 176.600 -0.056 0.000 1.050 37 E CA 0.775 57.155 56.400 -0.034 0.000 0.896 37 E CB 0.872 30.558 29.700 -0.022 0.000 0.982 37 E HN 0.793 nan 8.360 nan 0.000 0.424 38 G N 2.944 111.688 108.800 -0.092 0.000 2.412 38 G HA2 -0.333 3.629 3.960 0.004 0.000 0.297 38 G HA3 -0.333 3.629 3.960 0.004 0.000 0.297 38 G C 0.207 174.963 174.900 -0.240 0.000 0.965 38 G CA 1.010 46.013 45.100 -0.163 0.000 1.134 38 G HN 0.469 nan 8.290 nan 0.000 0.511 39 Q N -0.955 118.709 119.800 -0.227 0.000 2.245 39 Q HA 0.626 4.969 4.340 0.004 0.000 0.256 39 Q C -0.512 175.319 176.000 -0.282 0.000 0.942 39 Q CA -0.943 54.762 55.803 -0.164 0.000 0.896 39 Q CB 0.908 29.614 28.738 -0.053 0.000 1.272 39 Q HN 0.371 nan 8.270 nan 0.000 0.442 40 Y N 2.081 122.379 120.300 -0.004 0.000 2.361 40 Y HA 0.090 4.642 4.550 0.004 0.000 0.332 40 Y C 1.347 177.242 175.900 -0.008 0.000 1.101 40 Y CA -0.548 57.548 58.100 -0.007 0.000 1.137 40 Y CB 0.851 39.307 38.460 -0.006 0.000 1.207 40 Y HN 0.776 nan 8.280 nan 0.000 0.463 41 N N 1.978 120.760 118.700 0.135 0.000 2.112 41 N HA -0.312 4.431 4.740 0.004 0.000 0.200 41 N C 1.819 177.367 175.510 0.063 0.000 1.011 41 N CA 2.141 55.233 53.050 0.069 0.000 0.891 41 N CB -0.029 38.489 38.487 0.052 0.000 1.060 41 N HN 0.772 nan 8.380 nan 0.000 0.478 42 R N 0.490 121.036 120.500 0.077 0.000 2.096 42 R HA -0.025 4.318 4.340 0.004 0.000 0.235 42 R C 2.183 178.511 176.300 0.048 0.000 1.127 42 R CA 1.435 57.562 56.100 0.045 0.000 0.968 42 R CB -0.027 30.288 30.300 0.026 0.000 0.861 42 R HN 0.450 nan 8.270 nan 0.000 0.440 43 E N 0.041 120.289 120.200 0.080 0.000 2.110 43 E HA -0.223 4.130 4.350 0.004 0.000 0.193 43 E C 1.865 178.494 176.600 0.049 0.000 0.988 43 E CA 1.103 57.545 56.400 0.071 0.000 0.804 43 E CB -0.056 29.711 29.700 0.111 0.000 0.745 43 E HN 0.167 nan 8.360 nan 0.000 0.458 44 L N 0.973 122.223 121.223 0.045 0.000 2.005 44 L HA -0.061 4.281 4.340 0.004 0.000 0.207 44 L C 2.266 179.147 176.870 0.019 0.000 1.072 44 L CA 2.008 56.864 54.840 0.027 0.000 0.744 44 L CB -0.747 41.324 42.059 0.020 0.000 0.895 44 L HN 0.019 nan 8.230 nan 0.000 0.433 45 A N -0.539 122.290 122.820 0.015 0.000 1.927 45 A HA -0.309 4.013 4.320 0.004 0.000 0.220 45 A C 2.177 179.765 177.584 0.007 0.000 1.185 45 A CA 2.307 54.346 52.037 0.003 0.000 0.639 45 A CB -0.831 18.168 19.000 -0.002 0.000 0.820 45 A HN 0.675 nan 8.150 nan 0.000 0.451 46 E N -0.788 119.421 120.200 0.015 0.000 2.204 46 E HA -0.027 4.326 4.350 0.004 0.000 0.194 46 E C 2.238 178.852 176.600 0.023 0.000 0.989 46 E CA 0.733 57.144 56.400 0.018 0.000 0.824 46 E CB -0.211 29.501 29.700 0.020 0.000 0.756 46 E HN 0.666 nan 8.360 nan 0.000 0.477 47 A N 1.018 123.853 122.820 0.024 0.000 1.930 47 A HA -0.069 4.253 4.320 0.004 0.000 0.215 47 A C 2.112 179.712 177.584 0.027 0.000 1.176 47 A CA 0.584 52.637 52.037 0.026 0.000 0.632 47 A CB -0.346 18.669 19.000 0.026 0.000 0.819 47 A HN 0.091 nan 8.150 nan 0.000 0.445 48 I N 0.028 120.611 120.570 0.022 0.000 2.226 48 I HA -0.261 3.912 4.170 0.004 0.000 0.245 48 I C 2.916 179.052 176.117 0.031 0.000 1.100 48 I CA 1.063 62.377 61.300 0.022 0.000 1.374 48 I CB -0.305 37.699 38.000 0.007 0.000 1.057 48 I HN 0.333 nan 8.210 nan 0.000 0.413 49 A N 0.829 123.664 122.820 0.026 0.000 1.902 49 A HA -0.132 4.191 4.320 0.004 0.000 0.217 49 A C 2.573 180.189 177.584 0.054 0.000 1.181 49 A CA 1.746 53.806 52.037 0.038 0.000 0.623 49 A CB -0.843 18.173 19.000 0.027 0.000 0.818 49 A HN 0.414 nan 8.150 nan 0.000 0.443 50 A N 0.120 122.967 122.820 0.044 0.000 1.859 50 A HA -0.195 4.128 4.320 0.004 0.000 0.217 50 A C 1.930 179.549 177.584 0.057 0.000 1.198 50 A CA 1.950 54.015 52.037 0.046 0.000 0.629 50 A CB -0.422 18.600 19.000 0.037 0.000 0.830 50 A HN 0.335 nan 8.150 nan 0.000 0.446 51 K N -0.123 120.310 120.400 0.055 0.000 2.504 51 K HA -0.018 4.305 4.320 0.004 0.000 0.195 51 K C 1.756 178.407 176.600 0.084 0.000 1.036 51 K CA 0.932 57.257 56.287 0.063 0.000 0.984 51 K CB -0.710 31.822 32.500 0.053 0.000 0.788 51 K HN 0.519 nan 8.250 nan 0.000 0.488 52 G N 1.786 110.642 108.800 0.094 0.000 2.459 52 G HA2 -0.134 3.828 3.960 0.004 0.000 0.213 52 G HA3 -0.134 3.828 3.960 0.004 0.000 0.213 52 G C 0.228 175.225 174.900 0.162 0.000 1.155 52 G CA -0.177 45.003 45.100 0.133 0.000 0.811 52 G HN 0.459 nan 8.290 nan 0.000 0.534 53 E N 0.425 120.706 120.200 0.135 0.000 2.324 53 E HA 0.520 4.872 4.350 0.004 0.000 0.271 53 E C 0.368 177.051 176.600 0.139 0.000 1.028 53 E CA -0.133 56.353 56.400 0.143 0.000 0.890 53 E CB 1.256 31.020 29.700 0.105 0.000 1.004 53 E HN 0.150 nan 8.360 nan 0.000 0.431 54 G N 2.256 111.162 108.800 0.176 0.000 3.107 54 G HA2 0.135 4.098 3.960 0.004 0.000 0.233 54 G HA3 0.135 4.098 3.960 0.004 0.000 0.233 54 G C -0.202 174.794 174.900 0.161 0.000 1.168 54 G CA -0.632 44.570 45.100 0.169 0.000 0.801 54 G HN 0.573 nan 8.290 nan 0.000 0.605 55 F N -0.026 119.919 119.950 -0.009 0.000 2.032 55 F HA -0.210 4.318 4.527 0.002 0.000 0.297 55 F C 2.332 178.067 175.800 -0.108 0.000 1.125 55 F CA 2.705 60.601 58.000 -0.172 0.000 1.202 55 F CB -0.176 38.569 39.000 -0.425 0.000 0.958 55 F HN 0.445 nan 8.300 nan 0.000 0.491 56 W N 0.491 122.072 121.300 0.469 0.000 2.363 56 W HA -0.173 4.490 4.660 0.005 0.000 0.296 56 W C 2.879 179.577 176.519 0.298 0.000 1.212 56 W CA 2.052 59.667 57.345 0.451 0.000 1.260 56 W CB -1.198 28.430 29.460 0.280 0.000 1.131 56 W HN 0.169 nan 8.180 nan 0.000 0.530 57 T N -3.032 111.755 114.554 0.388 0.000 2.732 57 T HA -0.207 4.146 4.350 0.004 0.000 0.261 57 T C 1.769 176.546 174.700 0.129 0.000 1.040 57 T CA 1.965 64.222 62.100 0.261 0.000 1.145 57 T CB -1.319 67.680 68.868 0.218 0.000 0.866 57 T HN 0.196 nan 8.240 nan 0.000 0.427 58 T N -0.211 114.359 114.554 0.026 0.000 2.881 58 T HA -0.085 4.267 4.350 0.004 0.000 0.270 58 T C 1.991 176.564 174.700 -0.210 0.000 1.068 58 T CA 0.811 62.858 62.100 -0.088 0.000 1.131 58 T CB -0.375 68.420 68.868 -0.121 0.000 0.871 58 T HN 0.244 nan 8.240 nan 0.000 0.479 59 Q N -0.102 119.508 119.800 -0.316 0.000 2.339 59 Q HA 0.333 4.676 4.340 0.004 0.000 0.205 59 Q C -0.413 175.213 176.000 -0.624 0.000 0.925 59 Q CA 0.414 55.866 55.803 -0.584 0.000 0.898 59 Q CB 0.314 28.452 28.738 -0.999 0.000 1.013 59 Q HN 0.642 nan 8.270 nan 0.000 0.504 60 F N 0.397 120.346 119.950 -0.003 0.000 2.496 60 F HA 0.311 4.840 4.527 0.004 0.000 0.341 60 F C -1.661 174.182 175.800 0.071 0.000 1.134 60 F CA -2.290 55.750 58.000 0.067 0.000 0.968 60 F CB 1.906 41.000 39.000 0.156 0.000 1.205 60 F HN -0.161 nan 8.300 nan 0.000 0.436 61 P HA -0.239 nan 4.420 nan 0.000 0.216 61 P C 1.628 179.027 177.300 0.166 0.000 1.153 61 P CA 1.407 64.585 63.100 0.131 0.000 0.858 61 P CB 0.243 31.995 31.700 0.086 0.000 0.789 62 Q N -0.953 118.964 119.800 0.195 0.000 2.167 62 Q HA -0.108 4.235 4.340 0.004 0.000 0.202 62 Q C 1.941 178.059 176.000 0.195 0.000 0.970 62 Q CA 1.088 56.992 55.803 0.168 0.000 0.855 62 Q CB -0.342 28.479 28.738 0.139 0.000 0.911 62 Q HN 0.245 nan 8.270 nan 0.000 0.438 63 I N -0.657 120.046 120.570 0.223 0.000 2.480 63 I HA -0.068 4.105 4.170 0.004 0.000 0.251 63 I C 2.242 178.541 176.117 0.304 0.000 1.124 63 I CA 0.827 62.266 61.300 0.232 0.000 1.444 63 I CB -0.314 37.797 38.000 0.185 0.000 1.098 63 I HN 0.219 nan 8.210 nan 0.000 0.428 64 G N 0.274 109.226 108.800 0.255 0.000 2.469 64 G HA2 -0.334 3.629 3.960 0.004 0.000 0.220 64 G HA3 -0.334 3.629 3.960 0.004 0.000 0.220 64 G C 1.448 176.457 174.900 0.182 0.000 1.136 64 G CA 1.257 46.478 45.100 0.202 0.000 0.759 64 G HN 0.401 nan 8.290 nan 0.000 0.562 65 D N -0.574 119.936 120.400 0.184 0.000 2.091 65 D HA -0.132 4.511 4.640 0.004 0.000 0.199 65 D C 2.101 178.505 176.300 0.173 0.000 0.980 65 D CA 0.918 55.007 54.000 0.148 0.000 0.831 65 D CB -0.302 40.577 40.800 0.131 0.000 0.987 65 D HN 0.415 nan 8.370 nan 0.000 0.460 66 W N 2.010 123.337 121.300 0.045 0.000 2.305 66 W HA -0.302 4.359 4.660 0.003 0.000 0.308 66 W C 2.116 178.656 176.519 0.035 0.000 1.226 66 W CA 2.392 59.757 57.345 0.032 0.000 1.253 66 W CB -0.640 28.834 29.460 0.025 0.000 1.146 66 W HN 0.053 nan 8.180 nan 0.000 0.507 67 N N 0.471 119.363 118.700 0.320 0.000 2.000 67 N HA -0.280 4.462 4.740 0.004 0.000 0.198 67 N C 1.694 177.173 175.510 -0.051 0.000 1.057 67 N CA 2.696 55.832 53.050 0.143 0.000 0.858 67 N CB -0.882 37.746 38.487 0.236 0.000 1.057 67 N HN 0.360 nan 8.380 nan 0.000 0.423 68 E N -0.599 119.605 120.200 0.007 0.000 2.147 68 E HA -0.218 4.134 4.350 0.004 0.000 0.199 68 E C 1.307 177.858 176.600 -0.082 0.000 1.005 68 E CA 1.516 57.902 56.400 -0.022 0.000 0.810 68 E CB -0.193 29.513 29.700 0.011 0.000 0.736 68 E HN 0.500 nan 8.360 nan 0.000 0.460 69 D N 0.125 120.450 120.400 -0.124 0.000 2.084 69 D HA -0.156 4.487 4.640 0.004 0.000 0.194 69 D C 2.086 178.232 176.300 -0.256 0.000 0.990 69 D CA 1.019 54.915 54.000 -0.172 0.000 0.826 69 D CB -0.147 40.543 40.800 -0.184 0.000 0.971 69 D HN 0.079 nan 8.370 nan 0.000 0.453 70 Q N 0.125 119.652 119.800 -0.454 0.000 2.123 70 Q HA 0.034 4.376 4.340 0.004 0.000 0.199 70 Q C 2.221 178.066 176.000 -0.258 0.000 0.966 70 Q CA 1.053 56.577 55.803 -0.465 0.000 0.845 70 Q CB -0.463 27.760 28.738 -0.858 0.000 0.907 70 Q HN 0.264 nan 8.270 nan 0.000 0.439 71 A N 1.397 124.097 122.820 -0.201 0.000 1.908 71 A HA -0.123 4.200 4.320 0.004 0.000 0.218 71 A C 2.348 179.888 177.584 -0.072 0.000 1.181 71 A CA 2.036 54.013 52.037 -0.099 0.000 0.627 71 A CB -0.652 18.315 19.000 -0.055 0.000 0.818 71 A HN 0.367 nan 8.150 nan 0.000 0.445 72 A N -0.377 122.396 122.820 -0.079 0.000 1.898 72 A HA 0.231 4.554 4.320 0.004 0.000 0.216 72 A C 2.487 180.039 177.584 -0.053 0.000 1.181 72 A CA 1.939 53.944 52.037 -0.053 0.000 0.620 72 A CB -0.937 18.034 19.000 -0.050 0.000 0.819 72 A HN 1.042 nan 8.150 nan 0.000 0.442 73 A N -0.761 122.012 122.820 -0.078 0.000 1.968 73 A HA 0.062 4.384 4.320 0.004 0.000 0.217 73 A C 2.078 179.637 177.584 -0.041 0.000 1.169 73 A CA 1.529 53.530 52.037 -0.061 0.000 0.638 73 A CB -0.511 18.439 19.000 -0.083 0.000 0.812 73 A HN 0.578 nan 8.150 nan 0.000 0.446 74 L N -0.221 120.970 121.223 -0.054 0.000 2.093 74 L HA -0.029 4.314 4.340 0.004 0.000 0.208 74 L C 2.617 179.481 176.870 -0.010 0.000 1.085 74 L CA 2.000 56.822 54.840 -0.029 0.000 0.755 74 L CB -0.638 41.398 42.059 -0.039 0.000 0.904 74 L HN 0.328 nan 8.230 nan 0.000 0.435 75 A N -0.980 121.830 122.820 -0.015 0.000 1.969 75 A HA -0.187 4.136 4.320 0.004 0.000 0.218 75 A C 1.905 179.485 177.584 -0.007 0.000 1.169 75 A CA 1.703 53.737 52.037 -0.005 0.000 0.635 75 A CB -0.679 18.320 19.000 -0.002 0.000 0.810 75 A HN 0.503 nan 8.150 nan 0.000 0.445 76 D N -0.208 120.185 120.400 -0.011 0.000 2.084 76 D HA -0.121 4.522 4.640 0.004 0.000 0.194 76 D C 2.169 178.458 176.300 -0.017 0.000 0.990 76 D CA 1.175 55.164 54.000 -0.018 0.000 0.826 76 D CB -0.395 40.396 40.800 -0.016 0.000 0.971 76 D HN 0.417 nan 8.370 nan 0.000 0.453 77 R N 0.655 121.168 120.500 0.021 0.000 2.103 77 R HA -0.111 4.231 4.340 0.004 0.000 0.242 77 R C 2.258 178.583 176.300 0.041 0.000 1.142 77 R CA 1.415 57.561 56.100 0.077 0.000 0.960 77 R CB -0.381 29.984 30.300 0.109 0.000 0.858 77 R HN 0.131 nan 8.270 nan 0.000 0.439 78 A N 0.699 123.531 122.820 0.020 0.000 1.972 78 A HA -0.215 4.108 4.320 0.004 0.000 0.219 78 A C 2.076 179.653 177.584 -0.012 0.000 1.169 78 A CA 1.170 53.214 52.037 0.011 0.000 0.635 78 A CB -0.396 18.609 19.000 0.008 0.000 0.810 78 A HN 0.346 nan 8.150 nan 0.000 0.446 79 Q N -0.873 118.909 119.800 -0.030 0.000 2.083 79 Q HA -0.127 4.216 4.340 0.004 0.000 0.198 79 Q C 1.964 177.916 176.000 -0.081 0.000 0.969 79 Q CA 1.843 57.618 55.803 -0.046 0.000 0.838 79 Q CB -0.183 28.531 28.738 -0.040 0.000 0.900 79 Q HN 0.641 nan 8.270 nan 0.000 0.436 80 T N -0.229 114.240 114.554 -0.142 0.000 2.881 80 T HA -0.135 4.217 4.350 0.004 0.000 0.270 80 T C 1.682 176.288 174.700 -0.156 0.000 1.068 80 T CA 0.961 62.904 62.100 -0.260 0.000 1.131 80 T CB -0.223 68.263 68.868 -0.636 0.000 0.871 80 T HN 0.340 nan 8.240 nan 0.000 0.479 81 c N 1.122 119.689 118.600 -0.054 0.000 2.539 81 c HA 0.422 4.994 4.570 0.004 0.000 0.271 81 c C 2.269 176.366 174.090 0.011 0.000 1.412 81 c CA -0.175 56.167 56.329 0.022 0.000 1.729 81 c CB -1.629 40.919 42.510 0.063 0.000 1.739 81 c HN 0.830 nan 8.230 nan 0.000 0.570 82 G N 0.458 109.246 108.800 -0.020 0.000 2.189 82 G HA2 -0.279 3.683 3.960 0.004 0.000 0.267 82 G HA3 -0.279 3.683 3.960 0.004 0.000 0.267 82 G C 0.608 175.495 174.900 -0.023 0.000 0.975 82 G CA 0.507 45.594 45.100 -0.022 0.000 0.644 82 G HN 0.394 nan 8.290 nan 0.000 0.537 83 L N 0.002 121.216 121.223 -0.014 0.000 2.141 83 L HA 0.242 4.584 4.340 0.004 0.000 0.209 83 L C 1.757 178.603 176.870 -0.040 0.000 1.094 83 L CA 1.988 56.818 54.840 -0.016 0.000 0.763 83 L CB -0.598 41.462 42.059 0.000 0.000 0.908 83 L HN 0.802 nan 8.230 nan 0.000 0.437 84 V N -4.800 115.085 119.914 -0.049 0.000 2.962 84 V HA 0.477 4.600 4.120 0.004 0.000 0.313 84 V C -0.157 175.881 176.094 -0.093 0.000 1.099 84 V CA -1.486 60.766 62.300 -0.079 0.000 0.971 84 V CB 1.921 33.718 31.823 -0.044 0.000 1.028 84 V HN -0.069 nan 8.190 nan 0.000 0.430 85 K N 1.812 122.104 120.400 -0.180 0.000 2.218 85 K HA 0.701 5.024 4.320 0.004 0.000 0.276 85 K C 0.328 176.954 176.600 0.042 0.000 1.022 85 K CA 0.017 56.216 56.287 -0.147 0.000 0.946 85 K CB 1.709 33.980 32.500 -0.382 0.000 1.000 85 K HN 1.088 nan 8.250 nan 0.000 0.468 86 A N 2.946 125.817 122.820 0.086 0.000 2.483 86 A HA 0.010 4.333 4.320 0.004 0.000 0.238 86 A C -0.317 177.416 177.584 0.249 0.000 1.070 86 A CA -0.270 51.842 52.037 0.125 0.000 0.770 86 A CB 0.088 19.125 19.000 0.062 0.000 1.008 86 A HN 0.663 nan 8.150 nan 0.000 0.497 87 D N 1.528 122.020 120.400 0.152 0.000 2.455 87 D HA 0.355 4.998 4.640 0.004 0.000 0.241 87 D C 0.785 177.067 176.300 -0.030 0.000 1.138 87 D CA 0.997 55.017 54.000 0.034 0.000 0.877 87 D CB 0.719 41.506 40.800 -0.021 0.000 1.187 87 D HN 0.685 nan 8.370 nan 0.000 0.451 88 T N 0.000 114.455 114.554 -0.165 0.000 3.816 88 T HA 0.000 4.353 4.350 0.004 0.000 0.228 88 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 88 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658