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 3cq3_1_A DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.535 175.510 0.042 0.000 1.280 5 N CA 0.000 53.071 53.050 0.034 0.000 0.885 5 N CB 0.000 38.507 38.487 0.034 0.000 1.341 6 P HA -0.120 nan 4.420 nan 0.000 0.223 6 P C 1.400 178.722 177.300 0.036 0.000 1.144 6 P CA 0.327 63.451 63.100 0.039 0.000 0.783 6 P CB 0.578 32.295 31.700 0.028 0.000 0.771 7 L N 0.742 121.978 121.223 0.022 0.000 2.093 7 L HA -0.120 4.240 4.340 0.034 0.000 0.208 7 L C 2.595 179.462 176.870 -0.006 0.000 1.085 7 L CA 1.881 56.724 54.840 0.004 0.000 0.755 7 L CB -1.342 40.714 42.059 -0.006 0.000 0.904 7 L HN -0.107 nan 8.230 nan 0.000 0.435 8 E N -0.468 119.740 120.200 0.014 0.000 2.077 8 E HA -0.187 4.183 4.350 0.034 0.000 0.193 8 E C 2.142 178.797 176.600 0.092 0.000 0.989 8 E CA 1.478 57.883 56.400 0.008 0.000 0.800 8 E CB -0.260 29.493 29.700 0.088 0.000 0.746 8 E HN 0.474 nan 8.360 nan 0.000 0.452 9 A N 0.239 123.157 122.820 0.163 0.000 1.933 9 A HA -0.218 4.123 4.320 0.034 0.000 0.218 9 A C 2.175 179.850 177.584 0.153 0.000 1.175 9 A CA 1.627 53.797 52.037 0.221 0.000 0.628 9 A CB -0.547 18.535 19.000 0.137 0.000 0.814 9 A HN 0.357 nan 8.150 nan 0.000 0.444 10 Q N -0.793 119.050 119.800 0.072 0.000 2.084 10 Q HA -0.127 4.233 4.340 0.034 0.000 0.202 10 Q C 2.450 178.457 176.000 0.012 0.000 0.978 10 Q CA 1.362 57.188 55.803 0.038 0.000 0.844 10 Q CB -0.348 28.397 28.738 0.012 0.000 0.898 10 Q HN 0.692 nan 8.270 nan 0.000 0.426 11 A N 0.013 122.801 122.820 -0.053 0.000 1.883 11 A HA -0.208 4.132 4.320 0.034 0.000 0.217 11 A C 1.635 179.130 177.584 -0.149 0.000 1.186 11 A CA 1.373 53.311 52.037 -0.165 0.000 0.624 11 A CB -1.144 17.667 19.000 -0.316 0.000 0.822 11 A HN 0.561 nan 8.150 nan 0.000 0.444 12 W N -0.430 120.862 121.300 -0.013 0.000 2.358 12 W HA -0.049 4.630 4.660 0.031 0.000 0.303 12 W C 2.789 179.295 176.519 -0.022 0.000 1.208 12 W CA 1.117 58.451 57.345 -0.019 0.000 1.274 12 W CB -0.144 29.308 29.460 -0.012 0.000 1.138 12 W HN 0.402 nan 8.180 nan 0.000 0.515 13 A N 0.151 123.098 122.820 0.212 0.000 1.933 13 A HA -0.175 4.166 4.320 0.034 0.000 0.218 13 A C 1.922 179.553 177.584 0.078 0.000 1.175 13 A CA 1.430 53.540 52.037 0.121 0.000 0.628 13 A CB -0.970 18.082 19.000 0.087 0.000 0.814 13 A HN 0.309 nan 8.150 nan 0.000 0.444 14 L N -0.749 120.502 121.223 0.047 0.000 2.056 14 L HA -0.145 4.216 4.340 0.034 0.000 0.207 14 L C 2.467 179.346 176.870 0.015 0.000 1.078 14 L CA 1.013 55.864 54.840 0.018 0.000 0.749 14 L CB -0.477 41.573 42.059 -0.015 0.000 0.901 14 L HN 0.365 nan 8.230 nan 0.000 0.433 15 L N -0.555 120.674 121.223 0.010 0.000 2.201 15 L HA -0.174 4.187 4.340 0.034 0.000 0.212 15 L C 2.080 178.957 176.870 0.012 0.000 1.105 15 L CA 0.957 55.798 54.840 0.001 0.000 0.775 15 L CB -0.441 41.617 42.059 -0.002 0.000 0.913 15 L HN 0.288 nan 8.230 nan 0.000 0.440 16 E N 0.091 120.319 120.200 0.046 0.000 2.516 16 E HA -0.073 4.298 4.350 0.034 0.000 0.199 16 E C 1.698 178.284 176.600 -0.023 0.000 1.069 16 E CA 0.578 56.973 56.400 -0.008 0.000 0.876 16 E CB 0.082 29.801 29.700 0.033 0.000 0.843 16 E HN 0.459 nan 8.360 nan 0.000 0.530 17 A N 0.435 123.284 122.820 0.047 0.000 2.348 17 A HA 0.155 4.496 4.320 0.034 0.000 0.224 17 A C 0.554 178.273 177.584 0.224 0.000 1.227 17 A CA -0.195 51.947 52.037 0.174 0.000 0.885 17 A CB 0.709 19.782 19.000 0.121 0.000 0.933 17 A HN 0.010 nan 8.150 nan 0.000 0.506 18 V N 1.269 121.222 119.914 0.065 0.000 2.364 18 V HA 0.328 4.469 4.120 0.034 0.000 0.272 18 V C -0.904 175.187 176.094 -0.006 0.000 1.036 18 V CA -0.381 61.961 62.300 0.069 0.000 0.880 18 V CB 0.122 31.937 31.823 -0.013 0.000 0.991 18 V HN 0.390 nan 8.190 nan 0.000 0.460 19 Y N 2.052 122.329 120.300 -0.038 0.000 2.387 19 Y HA 0.370 4.941 4.550 0.035 0.000 0.336 19 Y C 0.501 176.366 175.900 -0.058 0.000 1.067 19 Y CA -1.245 56.829 58.100 -0.043 0.000 1.114 19 Y CB 1.179 39.619 38.460 -0.033 0.000 1.208 19 Y HN 0.583 nan 8.280 nan 0.000 0.458 20 D N 5.293 125.712 120.400 0.032 0.000 2.325 20 D HA 0.088 4.748 4.640 0.034 0.000 0.251 20 D C -1.687 174.633 176.300 0.033 0.000 1.196 20 D CA -1.802 52.185 54.000 -0.023 0.000 0.866 20 D CB 1.670 42.403 40.800 -0.113 0.000 1.101 20 D HN 0.300 nan 8.370 nan 0.000 0.476 21 P HA -0.155 nan 4.420 nan 0.000 0.218 21 P C 0.789 178.101 177.300 0.021 0.000 1.148 21 P CA 1.099 64.213 63.100 0.025 0.000 0.822 21 P CB 0.490 32.196 31.700 0.009 0.000 0.784 22 E N -0.607 119.598 120.200 0.009 0.000 2.216 22 E HA 0.020 4.390 4.350 0.034 0.000 0.192 22 E C 1.971 178.592 176.600 0.036 0.000 0.988 22 E CA 0.648 57.059 56.400 0.019 0.000 0.834 22 E CB -0.142 29.565 29.700 0.011 0.000 0.772 22 E HN 0.306 nan 8.360 nan 0.000 0.479 23 L N -1.137 120.105 121.223 0.032 0.000 2.638 23 L HA 0.275 4.635 4.340 0.034 0.000 0.232 23 L C 1.167 178.078 176.870 0.069 0.000 1.099 23 L CA 0.164 55.036 54.840 0.054 0.000 0.883 23 L CB 0.524 42.610 42.059 0.045 0.000 1.136 23 L HN 0.177 nan 8.230 nan 0.000 0.492 24 G N 1.672 110.527 108.800 0.093 0.000 2.249 24 G HA2 -0.272 3.708 3.960 0.034 0.000 0.273 24 G HA3 -0.272 3.708 3.960 0.034 0.000 0.273 24 G C -0.156 174.897 174.900 0.256 0.000 1.036 24 G CA 0.379 45.574 45.100 0.158 0.000 0.824 24 G HN 0.250 nan 8.290 nan 0.000 0.504 25 L N -0.523 120.798 121.223 0.163 0.000 2.350 25 L HA 0.515 4.876 4.340 0.034 0.000 0.260 25 L C 0.165 176.802 176.870 -0.388 0.000 1.015 25 L CA -1.124 53.697 54.840 -0.031 0.000 0.821 25 L CB 1.792 43.816 42.059 -0.058 0.000 1.370 25 L HN 0.362 nan 8.230 nan 0.000 0.416 26 D N -0.294 119.632 120.400 -0.790 0.000 2.357 26 D HA 0.178 4.838 4.640 0.034 0.000 0.242 26 D C 1.097 177.193 176.300 -0.340 0.000 1.153 26 D CA -0.628 52.891 54.000 -0.801 0.000 0.918 26 D CB 1.326 41.662 40.800 -0.773 0.000 1.181 26 D HN 0.346 nan 8.370 nan 0.000 0.435 27 V N 0.035 119.801 119.914 -0.246 0.000 2.594 27 V HA -0.219 3.921 4.120 0.034 0.000 0.253 27 V C 1.666 177.720 176.094 -0.067 0.000 1.069 27 V CA 1.348 63.554 62.300 -0.156 0.000 1.082 27 V CB -0.884 30.856 31.823 -0.139 0.000 0.680 27 V HN 0.585 nan 8.190 nan 0.000 0.469 28 V N 1.217 121.114 119.914 -0.029 0.000 2.283 28 V HA -0.149 3.991 4.120 0.034 0.000 0.243 28 V C 2.605 178.698 176.094 -0.002 0.000 1.039 28 V CA 2.358 64.694 62.300 0.060 0.000 1.016 28 V CB -1.063 30.828 31.823 0.113 0.000 0.650 28 V HN 0.556 nan 8.190 nan 0.000 0.449 29 N N 0.074 118.740 118.700 -0.057 0.000 2.381 29 N HA -0.015 4.746 4.740 0.034 0.000 0.182 29 N C 1.678 177.185 175.510 -0.005 0.000 1.025 29 N CA 0.946 53.963 53.050 -0.056 0.000 0.888 29 N CB -0.078 38.353 38.487 -0.093 0.000 0.965 29 N HN 0.409 nan 8.380 nan 0.000 0.438 30 L N -0.170 121.060 121.223 0.010 0.000 2.395 30 L HA 0.042 4.403 4.340 0.034 0.000 0.218 30 L C 1.121 178.190 176.870 0.330 0.000 1.130 30 L CA 0.405 55.325 54.840 0.132 0.000 0.826 30 L CB -0.234 41.819 42.059 -0.011 0.000 0.941 30 L HN 0.199 nan 8.230 nan 0.000 0.451 31 G N -0.199 108.727 108.800 0.209 0.000 2.149 31 G HA2 -0.265 3.715 3.960 0.034 0.000 0.235 31 G HA3 -0.265 3.715 3.960 0.034 0.000 0.235 31 G C 0.641 175.740 174.900 0.330 0.000 1.018 31 G CA 0.165 45.443 45.100 0.296 0.000 0.728 31 G HN 0.302 nan 8.290 nan 0.000 0.508 32 L N -0.264 121.002 121.223 0.072 0.000 2.418 32 L HA 0.243 4.604 4.340 0.034 0.000 0.218 32 L C 0.965 177.690 176.870 -0.243 0.000 1.125 32 L CA 0.177 54.907 54.840 -0.184 0.000 0.835 32 L CB -0.086 41.779 42.059 -0.325 0.000 0.953 32 L HN 0.201 nan 8.230 nan 0.000 0.454 33 I N -0.294 120.282 120.570 0.010 0.000 2.301 33 I HA 0.013 4.204 4.170 0.034 0.000 0.292 33 I C 0.834 177.128 176.117 0.295 0.000 1.046 33 I CA 0.139 61.482 61.300 0.072 0.000 1.282 33 I CB 0.211 38.343 38.000 0.219 0.000 1.409 33 I HN 0.143 nan 8.210 nan 0.000 0.484 34 Y N 2.612 122.953 120.300 0.068 0.000 2.397 34 Y HA 0.034 4.603 4.550 0.031 0.000 0.292 34 Y C 0.713 176.672 175.900 0.099 0.000 1.115 34 Y CA -0.207 57.943 58.100 0.083 0.000 1.208 34 Y CB 0.767 39.258 38.460 0.052 0.000 1.046 34 Y HN 0.484 nan 8.280 nan 0.000 0.552 35 D N -0.438 120.095 120.400 0.222 0.000 2.717 35 D HA 0.367 5.027 4.640 0.034 0.000 0.223 35 D C -2.188 174.136 176.300 0.040 0.000 1.240 35 D CA -0.465 53.642 54.000 0.178 0.000 0.801 35 D CB 2.249 43.195 40.800 0.243 0.000 1.556 35 D HN -0.087 nan 8.370 nan 0.000 0.462 36 L N 3.036 124.290 121.223 0.052 0.000 2.516 36 L HA 0.683 5.043 4.340 0.034 0.000 0.267 36 L C -1.950 174.922 176.870 0.003 0.000 0.957 36 L CA -0.487 54.290 54.840 -0.105 0.000 0.860 36 L CB 1.829 43.629 42.059 -0.431 0.000 1.265 36 L HN 0.260 nan 8.230 nan 0.000 0.403 37 V N 5.536 125.490 119.914 0.067 0.000 2.525 37 V HA 0.579 4.719 4.120 0.034 0.000 0.299 37 V C -0.777 175.334 176.094 0.028 0.000 1.034 37 V CA -0.650 61.696 62.300 0.076 0.000 0.863 37 V CB 2.058 33.959 31.823 0.131 0.000 0.999 37 V HN 0.455 nan 8.190 nan 0.000 0.423 38 V N 4.621 124.528 119.914 -0.011 0.000 2.304 38 V HA 0.487 4.627 4.120 0.034 0.000 0.278 38 V C -0.196 175.893 176.094 -0.008 0.000 1.018 38 V CA -0.390 61.896 62.300 -0.024 0.000 0.814 38 V CB 1.307 33.095 31.823 -0.057 0.000 1.021 38 V HN 0.965 nan 8.190 nan 0.000 0.440 39 E N 5.598 125.797 120.200 -0.003 0.000 2.675 39 E HA 0.320 4.691 4.350 0.034 0.000 0.236 39 E C -2.745 173.852 176.600 -0.005 0.000 1.059 39 E CA -1.883 54.515 56.400 -0.003 0.000 0.775 39 E CB 1.953 31.651 29.700 -0.004 0.000 1.356 39 E HN 0.440 nan 8.360 nan 0.000 0.403 40 P HA -0.106 nan 4.420 nan 0.000 0.263 40 P C -1.849 175.447 177.300 -0.006 0.000 1.162 40 P CA -0.384 62.712 63.100 -0.007 0.000 0.758 40 P CB 0.161 31.857 31.700 -0.007 0.000 0.773 41 P HA 0.171 nan 4.420 nan 0.000 0.249 41 P C -0.056 177.241 177.300 -0.005 0.000 1.544 41 P CA 0.350 63.446 63.100 -0.006 0.000 0.932 41 P CB 0.593 32.290 31.700 -0.006 0.000 1.524 42 R N 0.386 120.884 120.500 -0.003 0.000 2.670 42 R HA 0.725 5.085 4.340 0.034 0.000 0.289 42 R C -1.255 175.050 176.300 0.009 0.000 0.965 42 R CA -0.517 55.586 56.100 0.004 0.000 0.899 42 R CB 1.955 32.259 30.300 0.007 0.000 1.173 42 R HN -0.014 nan 8.270 nan 0.000 0.456 43 A N 3.052 125.881 122.820 0.015 0.000 2.356 43 A HA 0.482 4.822 4.320 0.034 0.000 0.310 43 A C -1.985 175.637 177.584 0.063 0.000 1.075 43 A CA -0.486 51.557 52.037 0.011 0.000 0.746 43 A CB 1.025 20.003 19.000 -0.037 0.000 1.221 43 A HN 0.735 nan 8.150 nan 0.000 0.443 44 Y N 1.937 122.192 120.300 -0.075 0.000 2.425 44 Y HA 0.645 5.214 4.550 0.031 0.000 0.344 44 Y C -1.224 174.623 175.900 -0.087 0.000 0.969 44 Y CA -0.905 57.154 58.100 -0.068 0.000 1.052 44 Y CB 1.936 40.368 38.460 -0.046 0.000 1.215 44 Y HN 0.821 nan 8.280 nan 0.000 0.451 45 V N 7.685 127.119 119.914 -0.800 0.000 2.733 45 V HA 0.633 4.773 4.120 0.034 0.000 0.306 45 V C -1.351 174.237 176.094 -0.844 0.000 1.084 45 V CA -0.595 61.288 62.300 -0.695 0.000 0.905 45 V CB 1.787 33.378 31.823 -0.386 0.000 1.010 45 V HN 1.007 nan 8.190 nan 0.000 0.424 49 L N 1.194 122.281 121.223 -0.227 0.000 2.303 49 L HA 0.546 4.907 4.340 0.034 0.000 0.266 49 L C 1.841 178.602 176.870 -0.181 0.000 1.011 49 L CA -0.717 54.023 54.840 -0.166 0.000 0.818 49 L CB 1.918 43.990 42.059 0.022 0.000 1.326 49 L HN 0.978 nan 8.230 nan 0.000 0.435 50 T N -4.044 110.307 114.554 -0.339 0.000 3.113 50 T HA 0.033 4.404 4.350 0.034 0.000 0.256 50 T C 0.551 175.287 174.700 0.061 0.000 1.131 50 T CA 0.481 62.321 62.100 -0.433 0.000 1.074 50 T CB -0.483 67.992 68.868 -0.655 0.000 0.944 50 T HN 0.734 nan 8.240 nan 0.000 0.516 51 T N -0.094 114.513 114.554 0.089 0.000 2.903 51 T HA 0.653 5.024 4.350 0.034 0.000 0.299 51 T C -3.289 171.450 174.700 0.064 0.000 1.093 51 T CA -1.940 60.221 62.100 0.100 0.000 1.002 51 T CB 2.187 71.089 68.868 0.056 0.000 1.127 51 T HN -0.072 nan 8.240 nan 0.000 0.488 52 P HA 0.526 nan 4.420 nan 0.000 0.274 52 P C 0.463 177.552 177.300 -0.352 0.000 1.237 52 P CA 0.428 63.282 63.100 -0.409 0.000 0.793 52 P CB 0.243 31.766 31.700 -0.295 0.000 0.977 53 G N 0.570 109.008 108.800 -0.604 0.000 2.785 53 G HA2 -0.118 3.862 3.960 0.034 0.000 0.686 53 G HA3 -0.118 3.862 3.960 0.034 0.000 0.686 53 G C -0.622 174.336 174.900 0.096 0.000 1.155 53 G CA -0.843 44.139 45.100 -0.196 0.000 0.760 53 G HN 0.716 nan 8.290 nan 0.000 0.624 54 C N 4.634 124.034 119.300 0.166 0.000 2.499 54 C HA 0.623 5.104 4.460 0.034 0.000 0.386 54 C C -0.261 174.785 174.990 0.094 0.000 1.293 54 C CA -0.595 58.537 59.018 0.189 0.000 1.884 54 C CB 0.277 28.101 27.740 0.140 0.000 2.509 54 C HN 0.824 nan 8.230 nan 0.000 0.566 55 P HA 0.233 nan 4.420 nan 0.000 0.276 55 P C 0.538 177.853 177.300 0.025 0.000 1.252 55 P CA -0.372 62.762 63.100 0.057 0.000 0.802 55 P CB 0.859 32.597 31.700 0.064 0.000 1.035 56 L N 0.015 121.256 121.223 0.029 0.000 2.141 56 L HA -0.101 4.259 4.340 0.034 0.000 0.209 56 L C 0.511 177.233 176.870 -0.245 0.000 1.094 56 L CA 1.459 56.263 54.840 -0.059 0.000 0.763 56 L CB -0.657 41.422 42.059 0.034 0.000 0.908 56 L HN 0.475 nan 8.230 nan 0.000 0.437 57 H N -1.470 117.602 119.070 0.004 0.000 2.906 57 H HA 0.179 4.756 4.556 0.035 0.000 0.324 57 H C -0.926 174.397 175.328 -0.008 0.000 0.973 57 H CA -0.893 55.153 56.048 -0.003 0.000 1.321 57 H CB 1.063 30.822 29.762 -0.005 0.000 1.535 57 H HN -0.180 nan 8.280 nan 0.000 0.518 58 D N 2.140 122.576 120.400 0.059 0.000 2.558 58 D HA 0.069 4.730 4.640 0.034 0.000 0.221 58 D C 0.400 176.710 176.300 0.017 0.000 1.143 58 D CA 0.183 54.196 54.000 0.021 0.000 1.010 58 D CB 0.291 41.079 40.800 -0.020 0.000 1.068 58 D HN 0.465 nan 8.370 nan 0.000 0.511 59 S N 1.698 117.417 115.700 0.032 0.000 2.383 59 S HA -0.179 4.312 4.470 0.034 0.000 0.229 59 S C 1.668 176.259 174.600 -0.015 0.000 1.030 59 S CA 0.368 58.576 58.200 0.013 0.000 1.002 59 S CB -0.029 63.177 63.200 0.009 0.000 0.829 59 S HN 0.472 nan 8.310 nan 0.000 0.467 60 L N 2.055 123.259 121.223 -0.031 0.000 2.027 60 L HA 0.075 4.435 4.340 0.034 0.000 0.206 60 L C 2.356 179.183 176.870 -0.073 0.000 1.074 60 L CA 1.885 56.691 54.840 -0.056 0.000 0.745 60 L CB -1.347 40.662 42.059 -0.083 0.000 0.898 60 L HN 0.321 nan 8.230 nan 0.000 0.433 61 G N -1.438 107.315 108.800 -0.079 0.000 2.432 61 G HA2 -0.316 3.665 3.960 0.034 0.000 0.219 61 G HA3 -0.316 3.665 3.960 0.034 0.000 0.219 61 G C 1.491 176.348 174.900 -0.072 0.000 1.135 61 G CA 0.891 45.934 45.100 -0.095 0.000 0.767 61 G HN 0.436 nan 8.290 nan 0.000 0.550 62 E N 1.155 121.328 120.200 -0.045 0.000 2.072 62 E HA 0.078 4.448 4.350 0.034 0.000 0.191 62 E C 2.648 179.227 176.600 -0.035 0.000 0.985 62 E CA 1.366 57.747 56.400 -0.032 0.000 0.801 62 E CB -0.586 29.108 29.700 -0.009 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 A N 0.072 122.872 122.820 -0.034 0.000 1.933 63 A HA -0.107 4.233 4.320 0.034 0.000 0.218 63 A C 2.494 180.052 177.584 -0.043 0.000 1.175 63 A CA 1.542 53.562 52.037 -0.029 0.000 0.628 63 A CB -0.693 18.296 19.000 -0.019 0.000 0.814 63 A HN 0.200 nan 8.150 nan 0.000 0.444 64 V N -0.007 119.868 119.914 -0.065 0.000 2.358 64 V HA -0.229 3.912 4.120 0.034 0.000 0.246 64 V C 2.648 178.690 176.094 -0.086 0.000 1.047 64 V CA 2.177 64.425 62.300 -0.087 0.000 1.035 64 V CB -0.750 31.001 31.823 -0.120 0.000 0.658 64 V HN 0.655 nan 8.190 nan 0.000 0.452 65 R N -0.204 120.250 120.500 -0.077 0.000 2.073 65 R HA -0.214 4.146 4.340 0.034 0.000 0.234 65 R C 2.378 178.646 176.300 -0.052 0.000 1.134 65 R CA 1.997 58.057 56.100 -0.068 0.000 0.952 65 R CB -0.221 30.046 30.300 -0.056 0.000 0.850 65 R HN 0.584 nan 8.270 nan 0.000 0.433 66 Q N -0.436 119.340 119.800 -0.041 0.000 2.124 66 Q HA -0.130 4.230 4.340 0.034 0.000 0.202 66 Q C 2.118 178.099 176.000 -0.032 0.000 0.977 66 Q CA 1.667 57.452 55.803 -0.031 0.000 0.850 66 Q CB -0.101 28.623 28.738 -0.022 0.000 0.901 66 Q HN 0.441 nan 8.270 nan 0.000 0.429 67 A N 0.832 123.630 122.820 -0.038 0.000 1.877 67 A HA -0.150 4.191 4.320 0.034 0.000 0.216 67 A C 2.007 179.561 177.584 -0.049 0.000 1.186 67 A CA 1.131 53.145 52.037 -0.037 0.000 0.620 67 A CB -0.633 18.343 19.000 -0.039 0.000 0.822 67 A HN 0.301 nan 8.150 nan 0.000 0.443 68 L N 0.632 121.814 121.223 -0.068 0.000 2.291 68 L HA -0.102 4.259 4.340 0.034 0.000 0.214 68 L C 2.666 179.502 176.870 -0.056 0.000 1.120 68 L CA 1.214 56.007 54.840 -0.078 0.000 0.799 68 L CB -0.402 41.595 42.059 -0.105 0.000 0.925 68 L HN 0.591 nan 8.230 nan 0.000 0.446 69 S N -0.422 115.251 115.700 -0.044 0.000 2.555 69 S HA -0.088 4.403 4.470 0.034 0.000 0.230 69 S C 1.852 176.436 174.600 -0.026 0.000 0.978 69 S CA 0.314 58.495 58.200 -0.032 0.000 0.934 69 S CB -0.218 62.965 63.200 -0.027 0.000 0.766 69 S HN 0.417 nan 8.310 nan 0.000 0.533 70 R N 0.165 120.649 120.500 -0.027 0.000 2.297 70 R HA 0.345 4.706 4.340 0.034 0.000 0.197 70 R C -0.048 176.240 176.300 -0.020 0.000 0.943 70 R CA -0.063 56.024 56.100 -0.020 0.000 1.038 70 R CB -0.175 30.115 30.300 -0.017 0.000 0.957 70 R HN 0.408 nan 8.270 nan 0.000 0.484 71 L N 3.859 125.066 121.223 -0.028 0.000 2.455 71 L HA 0.139 4.500 4.340 0.034 0.000 0.272 71 L C -1.835 175.024 176.870 -0.019 0.000 1.174 71 L CA -1.823 53.001 54.840 -0.027 0.000 0.869 71 L CB 0.282 42.318 42.059 -0.039 0.000 1.130 71 L HN -0.152 nan 8.230 nan 0.000 0.474 72 P HA 0.024 nan 4.420 nan 0.000 0.267 72 P C 0.726 178.020 177.300 -0.010 0.000 1.205 72 P CA 0.596 63.690 63.100 -0.010 0.000 0.765 72 P CB 1.182 32.878 31.700 -0.006 0.000 0.828 73 G N 1.862 110.656 108.800 -0.009 0.000 2.217 73 G HA2 -0.216 3.765 3.960 0.034 0.000 0.246 73 G HA3 -0.216 3.765 3.960 0.034 0.000 0.246 73 G C -0.033 174.861 174.900 -0.010 0.000 0.990 73 G CA -0.052 45.043 45.100 -0.009 0.000 0.627 73 G HN 0.548 nan 8.290 nan 0.000 0.522 74 V N 1.555 121.460 119.914 -0.014 0.000 2.408 74 V HA 0.473 4.613 4.120 0.034 0.000 0.267 74 V C 0.935 177.021 176.094 -0.014 0.000 1.047 74 V CA 0.044 62.335 62.300 -0.016 0.000 0.937 74 V CB 1.563 33.372 31.823 -0.023 0.000 0.999 74 V HN 0.290 nan 8.190 nan 0.000 0.472 75 E N 3.006 123.199 120.200 -0.011 0.000 2.465 75 E HA 0.156 4.526 4.350 0.034 0.000 0.209 75 E C 0.430 177.025 176.600 -0.009 0.000 0.951 75 E CA 0.157 56.551 56.400 -0.010 0.000 0.997 75 E CB 1.232 30.927 29.700 -0.007 0.000 1.025 75 E HN 0.824 nan 8.360 nan 0.000 0.500 76 E N 0.484 120.679 120.200 -0.008 0.000 2.275 76 E HA 0.376 4.746 4.350 0.034 0.000 0.270 76 E C -1.510 175.088 176.600 -0.004 0.000 0.882 76 E CA -0.468 55.929 56.400 -0.005 0.000 0.758 76 E CB 2.025 31.725 29.700 -0.000 0.000 1.195 76 E HN -0.264 nan 8.360 nan 0.000 0.419 77 V N 4.126 124.034 119.914 -0.010 0.000 2.444 77 V HA 0.308 4.448 4.120 0.034 0.000 0.294 77 V C -0.453 175.634 176.094 -0.011 0.000 1.022 77 V CA -0.733 61.556 62.300 -0.018 0.000 0.850 77 V CB 1.496 33.294 31.823 -0.041 0.000 0.992 77 V HN 0.735 nan 8.190 nan 0.000 0.426 78 E N 4.333 124.541 120.200 0.015 0.000 2.109 78 E HA 0.524 4.895 4.350 0.034 0.000 0.278 78 E C -1.492 175.070 176.600 -0.064 0.000 0.954 78 E CA -0.465 55.955 56.400 0.032 0.000 0.779 78 E CB 1.714 31.507 29.700 0.154 0.000 1.093 78 E HN 0.489 nan 8.360 nan 0.000 0.401 79 V N 5.463 125.320 119.914 -0.096 0.000 2.311 79 V HA 0.209 4.349 4.120 0.034 0.000 0.275 79 V C -0.299 175.701 176.094 -0.157 0.000 1.022 79 V CA -0.732 61.464 62.300 -0.174 0.000 0.830 79 V CB 1.188 32.926 31.823 -0.143 0.000 1.012 79 V HN 0.671 nan 8.190 nan 0.000 0.452 80 E N 3.871 123.940 120.200 -0.218 0.000 2.115 80 E HA 0.369 4.739 4.350 0.034 0.000 0.282 80 E C -0.735 175.756 176.600 -0.182 0.000 0.987 80 E CA -0.331 55.988 56.400 -0.134 0.000 0.797 80 E CB 2.172 31.849 29.700 -0.038 0.000 1.086 80 E HN 0.386 nan 8.360 nan 0.000 0.397 81 V N 3.416 123.220 119.914 -0.182 0.000 2.350 81 V HA 0.343 4.484 4.120 0.034 0.000 0.276 81 V C 0.531 176.426 176.094 -0.332 0.000 1.028 81 V CA -0.314 61.819 62.300 -0.278 0.000 0.860 81 V CB 1.469 33.131 31.823 -0.269 0.000 0.990 81 V HN 0.597 nan 8.190 nan 0.000 0.453 82 T N 3.471 117.794 114.554 -0.386 0.000 2.887 82 T HA 0.660 5.031 4.350 0.034 0.000 0.292 82 T C -0.536 173.857 174.700 -0.510 0.000 1.087 82 T CA -0.263 61.639 62.100 -0.330 0.000 1.009 82 T CB 1.385 70.232 68.868 -0.035 0.000 1.203 82 T HN 0.300 nan 8.240 nan 0.000 0.518 83 F N 0.788 120.808 119.950 0.116 0.000 2.735 83 F HA 0.471 5.010 4.527 0.019 0.000 0.308 83 F C 0.680 176.584 175.800 0.174 0.000 1.112 83 F CA -0.526 57.560 58.000 0.143 0.000 1.235 83 F CB 0.667 39.725 39.000 0.097 0.000 1.027 83 F HN 0.442 nan 8.300 nan 0.000 0.528 84 E N 2.886 123.254 120.200 0.279 0.000 2.186 84 E HA 0.259 4.629 4.350 0.034 0.000 0.255 84 E C -2.368 174.334 176.600 0.169 0.000 0.881 84 E CA -1.953 54.569 56.400 0.204 0.000 0.752 84 E CB 1.793 31.577 29.700 0.141 0.000 1.176 84 E HN -0.043 nan 8.360 nan 0.000 0.421 85 P HA 0.267 nan 4.420 nan 0.000 0.278 85 P C -2.707 174.771 177.300 0.298 0.000 1.258 85 P CA -1.765 61.402 63.100 0.112 0.000 0.811 85 P CB 0.548 32.232 31.700 -0.027 0.000 1.063 86 P HA 0.065 nan 4.420 nan 0.000 0.275 86 P C -0.773 176.750 177.300 0.371 0.000 1.227 86 P CA -0.188 63.118 63.100 0.344 0.000 0.781 86 P CB 0.616 32.450 31.700 0.222 0.000 0.906 87 W N 4.237 125.689 121.300 0.254 0.000 2.251 87 W HA 0.415 5.091 4.660 0.027 0.000 0.329 87 W C -0.254 176.351 176.519 0.143 0.000 1.234 87 W CA 0.763 58.235 57.345 0.213 0.000 1.228 87 W CB 1.045 30.613 29.460 0.181 0.000 1.135 87 W HN 0.527 nan 8.180 nan 0.000 0.576 88 T N 2.052 116.075 114.554 -0.884 0.000 2.843 88 T HA 0.276 4.647 4.350 0.034 0.000 0.302 88 T C 0.328 174.041 174.700 -1.646 0.000 1.232 88 T CA -0.874 60.642 62.100 -0.974 0.000 1.009 88 T CB 1.082 69.719 68.868 -0.385 0.000 1.254 88 T HN 0.519 nan 8.240 nan 0.000 0.504 89 L N 0.944 121.571 121.223 -0.993 0.000 2.349 89 L HA 0.030 4.391 4.340 0.034 0.000 0.220 89 L C 2.937 179.677 176.870 -0.216 0.000 1.130 89 L CA 1.327 55.886 54.840 -0.469 0.000 0.791 89 L CB -0.685 41.391 42.059 0.028 0.000 0.918 89 L HN 0.958 nan 8.230 nan 0.000 0.444 90 A N -0.035 122.629 122.820 -0.260 0.000 2.121 90 A HA -0.143 4.197 4.320 0.034 0.000 0.218 90 A C 2.235 179.762 177.584 -0.094 0.000 1.154 90 A CA 1.034 53.005 52.037 -0.110 0.000 0.679 90 A CB -0.372 18.561 19.000 -0.111 0.000 0.795 90 A HN 0.383 nan 8.150 nan 0.000 0.458 91 R N -1.208 119.181 120.500 -0.185 0.000 2.310 91 R HA 0.190 4.550 4.340 0.034 0.000 0.202 91 R C -0.536 175.815 176.300 0.084 0.000 0.933 91 R CA -0.421 55.664 56.100 -0.025 0.000 1.054 91 R CB -0.189 30.129 30.300 0.031 0.000 0.985 91 R HN 0.301 nan 8.270 nan 0.000 0.489 92 L N 1.540 122.800 121.223 0.061 0.000 2.485 92 L HA -0.030 4.330 4.340 0.034 0.000 0.275 92 L C 0.900 177.778 176.870 0.012 0.000 1.207 92 L CA 0.574 55.447 54.840 0.055 0.000 0.855 92 L CB 0.889 42.926 42.059 -0.036 0.000 1.114 92 L HN 0.111 nan 8.230 nan 0.000 0.485 93 S N 1.673 117.365 115.700 -0.013 0.000 2.634 93 S HA 0.200 4.691 4.470 0.034 0.000 0.261 93 S C 0.949 175.522 174.600 -0.045 0.000 1.271 93 S CA -0.447 57.735 58.200 -0.031 0.000 0.985 93 S CB 0.622 63.791 63.200 -0.052 0.000 0.968 93 S HN 0.588 nan 8.310 nan 0.000 0.568 94 E N 0.833 121.011 120.200 -0.035 0.000 2.051 94 E HA -0.112 4.259 4.350 0.034 0.000 0.192 94 E C 1.917 178.489 176.600 -0.047 0.000 0.991 94 E CA 1.435 57.819 56.400 -0.026 0.000 0.799 94 E CB -0.264 29.425 29.700 -0.019 0.000 0.748 94 E HN 0.776 nan 8.360 nan 0.000 0.449 95 K N 0.704 121.070 120.400 -0.056 0.000 2.063 95 K HA -0.139 4.201 4.320 0.034 0.000 0.208 95 K C 2.130 178.676 176.600 -0.090 0.000 1.048 95 K CA 1.367 57.617 56.287 -0.061 0.000 0.928 95 K CB -0.211 32.255 32.500 -0.057 0.000 0.713 95 K HN 0.157 nan 8.250 nan 0.000 0.442 96 A N 1.483 124.234 122.820 -0.115 0.000 1.940 96 A HA -0.173 4.168 4.320 0.034 0.000 0.219 96 A C 2.041 179.448 177.584 -0.294 0.000 1.176 96 A CA 1.568 53.500 52.037 -0.175 0.000 0.631 96 A CB -0.478 18.422 19.000 -0.166 0.000 0.814 96 A HN 0.383 nan 8.150 nan 0.000 0.446 97 R N -0.732 119.603 120.500 -0.275 0.000 2.148 97 R HA -0.062 4.299 4.340 0.034 0.000 0.227 97 R C 2.271 178.462 176.300 -0.181 0.000 1.103 97 R CA 1.108 57.006 56.100 -0.337 0.000 0.983 97 R CB -0.187 30.078 30.300 -0.059 0.000 0.874 97 R HN 0.492 nan 8.270 nan 0.000 0.451 98 R N 0.769 121.207 120.500 -0.102 0.000 2.062 98 R HA -0.021 4.340 4.340 0.034 0.000 0.226 98 R C 2.335 178.598 176.300 -0.062 0.000 1.125 98 R CA 0.932 57.006 56.100 -0.044 0.000 0.966 98 R CB -0.790 29.494 30.300 -0.027 0.000 0.861 98 R HN 0.233 nan 8.270 nan 0.000 0.433 99 L N 1.156 122.325 121.223 -0.090 0.000 2.127 99 L HA -0.166 4.195 4.340 0.034 0.000 0.211 99 L C 2.514 179.329 176.870 -0.091 0.000 1.089 99 L CA 1.193 55.990 54.840 -0.072 0.000 0.757 99 L CB -0.481 41.537 42.059 -0.068 0.000 0.899 99 L HN 0.106 nan 8.230 nan 0.000 0.434 100 L N -1.353 119.749 121.223 -0.202 0.000 2.095 100 L HA 0.018 4.378 4.340 0.034 0.000 0.204 100 L C 1.807 178.664 176.870 -0.021 0.000 1.080 100 L CA 1.179 55.887 54.840 -0.221 0.000 0.759 100 L CB -0.434 41.194 42.059 -0.719 0.000 0.914 100 L HN 0.471 nan 8.230 nan 0.000 0.439 101 G N -2.987 105.823 108.800 0.018 0.000 2.624 101 G HA2 -0.168 3.812 3.960 0.034 0.000 0.190 101 G HA3 -0.168 3.812 3.960 0.034 0.000 0.190 101 G C -0.090 174.979 174.900 0.282 0.000 1.008 101 G CA -0.491 44.702 45.100 0.155 0.000 0.731 101 G HN 0.017 nan 8.290 nan 0.000 0.478 102 W N 0.000 121.309 121.300 0.015 0.000 2.388 102 W HA 0.000 4.679 4.660 0.031 0.000 0.303 102 W CA 0.000 57.351 57.345 0.010 0.000 1.226 102 W CB 0.000 29.466 29.460 0.009 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535