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 1c5e_1_C DATA FIRST_RESID 15 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.550 174.600 -0.083 0.000 1.055 15 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 15 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 16 D N 2.430 122.756 120.400 -0.124 0.000 2.517 16 D HA 0.502 5.140 4.640 -0.003 0.000 0.263 16 D C -2.913 173.252 176.300 -0.226 0.000 1.233 16 D CA -1.294 52.619 54.000 -0.146 0.000 0.849 16 D CB 1.152 41.867 40.800 -0.141 0.000 1.261 16 D HN 0.132 nan 8.370 nan 0.000 0.516 17 P HA 0.264 nan 4.420 nan 0.000 0.266 17 P C -0.679 176.331 177.300 -0.483 0.000 1.195 17 P CA -0.361 62.516 63.100 -0.372 0.000 0.768 17 P CB 0.872 32.323 31.700 -0.415 0.000 0.838 18 A N 3.617 126.216 122.820 -0.369 0.000 2.506 18 A HA 0.231 4.549 4.320 -0.003 0.000 0.320 18 A C -0.003 177.556 177.584 -0.042 0.000 1.424 18 A CA -0.423 51.477 52.037 -0.228 0.000 1.044 18 A CB -0.633 18.173 19.000 -0.324 0.000 1.140 18 A HN 0.494 nan 8.150 nan 0.000 0.538 19 H N 1.893 121.025 119.070 0.105 0.000 2.683 19 H HA 0.319 4.873 4.556 -0.003 0.000 0.339 19 H C 0.967 176.335 175.328 0.066 0.000 1.081 19 H CA 0.741 56.828 56.048 0.064 0.000 1.432 19 H CB 1.100 30.868 29.762 0.010 0.000 1.462 19 H HN 0.711 nan 8.280 nan 0.000 0.557 20 T N -0.349 114.267 114.554 0.103 0.000 2.912 20 T HA 0.803 5.151 4.350 -0.003 0.000 0.280 20 T C 0.085 174.625 174.700 -0.266 0.000 0.989 20 T CA -0.801 61.223 62.100 -0.127 0.000 0.995 20 T CB 1.918 70.689 68.868 -0.162 0.000 1.077 20 T HN 0.695 nan 8.240 nan 0.000 0.531 21 A N 0.784 123.278 122.820 -0.543 0.000 2.609 21 A HA 0.848 5.166 4.320 -0.003 0.000 0.291 21 A C -0.155 177.101 177.584 -0.546 0.000 1.096 21 A CA -0.812 50.839 52.037 -0.643 0.000 0.684 21 A CB 1.351 19.719 19.000 -1.053 0.000 1.282 21 A HN 1.392 nan 8.150 nan 0.000 0.412 22 T N -1.486 112.949 114.554 -0.200 0.000 2.907 22 T HA 0.952 5.300 4.350 -0.003 0.000 0.292 22 T C -0.366 174.463 174.700 0.214 0.000 1.043 22 T CA -0.078 62.049 62.100 0.046 0.000 1.003 22 T CB 1.695 70.569 68.868 0.009 0.000 1.084 22 T HN 2.410 nan 8.240 nan 0.000 0.483 23 A N 2.007 124.982 122.820 0.257 0.000 2.601 23 A HA 0.829 5.147 4.320 -0.003 0.000 0.291 23 A C -3.281 174.357 177.584 0.090 0.000 1.075 23 A CA -1.702 50.441 52.037 0.177 0.000 0.671 23 A CB 0.609 19.737 19.000 0.213 0.000 1.277 23 A HN 0.643 nan 8.150 nan 0.000 0.417 24 P HA 0.334 nan 4.420 nan 0.000 0.265 24 P C 0.190 177.494 177.300 0.007 0.000 1.193 24 P CA 0.659 63.774 63.100 0.025 0.000 0.765 24 P CB 0.747 32.458 31.700 0.018 0.000 0.823 25 G N 1.239 110.042 108.800 0.005 0.000 2.420 25 G HA2 0.547 4.505 3.960 -0.003 0.000 0.331 25 G HA3 0.547 4.505 3.960 -0.003 0.000 0.331 25 G C -0.105 174.791 174.900 -0.007 0.000 1.168 25 G CA -0.924 44.171 45.100 -0.008 0.000 0.936 25 G HN 0.546 nan 8.290 nan 0.000 0.479 26 G N 1.111 109.904 108.800 -0.012 0.000 4.803 26 G HA2 0.396 4.354 3.960 -0.003 0.000 0.266 26 G HA3 0.396 4.354 3.960 -0.003 0.000 0.266 26 G C 0.275 175.171 174.900 -0.007 0.000 1.111 26 G CA -0.454 44.641 45.100 -0.007 0.000 0.874 26 G HN 0.530 nan 8.290 nan 0.000 0.555 27 L N 0.352 121.571 121.223 -0.008 0.000 2.483 27 L HA 0.160 4.498 4.340 -0.003 0.000 0.276 27 L C 1.386 178.254 176.870 -0.004 0.000 1.213 27 L CA -0.049 54.787 54.840 -0.006 0.000 0.843 27 L CB 1.194 43.250 42.059 -0.006 0.000 1.107 27 L HN 0.129 nan 8.230 nan 0.000 0.487 28 S N 0.775 116.473 115.700 -0.004 0.000 2.540 28 S HA 0.436 4.904 4.470 -0.003 0.000 0.218 28 S C 0.199 174.796 174.600 -0.005 0.000 0.977 28 S CA 0.193 58.390 58.200 -0.004 0.000 0.918 28 S CB 0.519 63.716 63.200 -0.005 0.000 0.806 28 S HN 0.736 nan 8.310 nan 0.000 0.496 29 A N 1.076 123.893 122.820 -0.004 0.000 2.599 29 A HA 0.596 4.914 4.320 -0.003 0.000 0.290 29 A C -1.301 176.280 177.584 -0.004 0.000 1.101 29 A CA -0.962 51.072 52.037 -0.004 0.000 0.674 29 A CB 0.780 19.778 19.000 -0.005 0.000 1.277 29 A HN 0.155 nan 8.150 nan 0.000 0.419 30 K N -0.002 120.396 120.400 -0.004 0.000 2.527 30 K HA 0.373 4.692 4.320 -0.003 0.000 0.278 30 K C -0.037 176.560 176.600 -0.004 0.000 0.981 30 K CA 0.942 57.227 56.287 -0.004 0.000 1.009 30 K CB 0.526 33.024 32.500 -0.003 0.000 0.895 30 K HN 0.975 nan 8.250 nan 0.000 0.493 31 A N 4.658 127.475 122.820 -0.006 0.000 2.414 31 A HA 0.438 4.756 4.320 -0.003 0.000 0.286 31 A C -2.633 174.945 177.584 -0.010 0.000 1.073 31 A CA -1.683 50.350 52.037 -0.007 0.000 0.727 31 A CB 1.073 20.069 19.000 -0.007 0.000 1.215 31 A HN 0.366 nan 8.150 nan 0.000 0.430 32 P HA 0.371 nan 4.420 nan 0.000 0.272 32 P C 0.362 177.652 177.300 -0.018 0.000 1.240 32 P CA -0.068 63.025 63.100 -0.012 0.000 0.791 32 P CB 0.679 32.371 31.700 -0.012 0.000 0.978 33 A N 2.706 125.519 122.820 -0.012 0.000 2.555 33 A HA 0.218 4.536 4.320 -0.003 0.000 0.233 33 A C 0.787 178.360 177.584 -0.017 0.000 1.060 33 A CA 0.662 52.695 52.037 -0.006 0.000 0.759 33 A CB -0.826 18.187 19.000 0.021 0.000 0.995 33 A HN 0.693 nan 8.150 nan 0.000 0.506 34 M N -0.626 118.956 119.600 -0.030 0.000 3.029 34 M HA -0.120 4.358 4.480 -0.003 0.000 0.217 34 M C 0.354 176.554 176.300 -0.167 0.000 0.568 34 M CA 1.193 56.426 55.300 -0.111 0.000 0.828 34 M CB -3.183 29.354 32.600 -0.105 0.000 2.950 34 M HN 0.727 nan 8.290 nan 0.000 0.309 35 T N 2.936 117.431 114.554 -0.099 0.000 2.761 35 T HA 0.439 4.787 4.350 -0.003 0.000 0.296 35 T C -2.182 172.496 174.700 -0.036 0.000 0.934 35 T CA -0.764 61.296 62.100 -0.067 0.000 1.091 35 T CB 1.127 69.982 68.868 -0.022 0.000 0.896 35 T HN 0.038 nan 8.240 nan 0.000 0.515 36 P HA 0.257 nan 4.420 nan 0.000 0.268 36 P C -0.689 176.716 177.300 0.175 0.000 1.205 36 P CA -0.178 63.023 63.100 0.168 0.000 0.771 36 P CB 0.511 32.423 31.700 0.355 0.000 0.858 37 L N 3.054 124.340 121.223 0.105 0.000 2.333 37 L HA 0.682 5.020 4.340 -0.003 0.000 0.269 37 L C 0.399 177.273 176.870 0.007 0.000 1.010 37 L CA -0.901 53.955 54.840 0.026 0.000 0.818 37 L CB 1.633 43.609 42.059 -0.138 0.000 1.306 37 L HN 0.386 nan 8.230 nan 0.000 0.430 38 M N 0.850 120.467 119.600 0.028 0.000 2.719 38 M HA 0.614 5.092 4.480 -0.003 0.000 0.291 38 M C -1.716 174.571 176.300 -0.022 0.000 1.264 38 M CA -0.886 54.423 55.300 0.015 0.000 0.811 38 M CB 2.203 34.898 32.600 0.158 0.000 1.756 38 M HN 0.316 nan 8.290 nan 0.000 0.464 39 L N 1.429 122.641 121.223 -0.018 0.000 2.334 39 L HA 0.335 4.673 4.340 -0.003 0.000 0.277 39 L C 0.048 176.922 176.870 0.007 0.000 1.075 39 L CA -0.514 54.314 54.840 -0.019 0.000 0.804 39 L CB 0.977 43.024 42.059 -0.018 0.000 1.174 39 L HN 0.753 nan 8.230 nan 0.000 0.438 40 D N 1.441 121.841 120.400 0.001 0.000 2.425 40 D HA -0.041 4.597 4.640 -0.003 0.000 0.247 40 D C 1.062 177.367 176.300 0.009 0.000 1.147 40 D CA -0.082 53.922 54.000 0.008 0.000 0.879 40 D CB 1.581 42.382 40.800 0.002 0.000 1.179 40 D HN 0.725 nan 8.370 nan 0.000 0.456 41 T N 0.292 114.854 114.554 0.013 0.000 3.007 41 T HA -0.128 4.220 4.350 -0.003 0.000 0.270 41 T C 1.685 176.390 174.700 0.008 0.000 1.107 41 T CA 1.031 63.138 62.100 0.012 0.000 1.118 41 T CB 0.216 69.093 68.868 0.014 0.000 0.889 41 T HN 0.246 nan 8.240 nan 0.000 0.506 42 S N 1.430 117.133 115.700 0.006 0.000 2.444 42 S HA 0.017 4.485 4.470 -0.003 0.000 0.223 42 S C 2.278 176.880 174.600 0.004 0.000 1.054 42 S CA 0.804 59.007 58.200 0.005 0.000 0.947 42 S CB -0.416 62.786 63.200 0.004 0.000 0.850 42 S HN 0.711 nan 8.310 nan 0.000 0.527 43 S N 0.724 116.425 115.700 0.003 0.000 2.458 43 S HA 0.260 4.728 4.470 -0.003 0.000 0.223 43 S C 0.792 175.393 174.600 0.002 0.000 1.019 43 S CA 0.163 58.364 58.200 0.002 0.000 0.937 43 S CB -0.395 62.806 63.200 0.001 0.000 0.788 43 S HN 0.597 nan 8.310 nan 0.000 0.511 44 R N 0.698 121.198 120.500 0.001 0.000 3.878 44 R HA -0.113 4.225 4.340 -0.003 0.000 0.330 44 R C -0.759 175.536 176.300 -0.008 0.000 1.186 44 R CA 0.848 56.947 56.100 -0.002 0.000 0.885 44 R CB -2.129 28.172 30.300 0.003 0.000 1.377 44 R HN 0.521 nan 8.270 nan 0.000 0.523 45 K N 1.102 121.497 120.400 -0.010 0.000 2.276 45 K HA 0.228 4.546 4.320 -0.003 0.000 0.259 45 K C 0.618 177.195 176.600 -0.037 0.000 1.001 45 K CA -0.233 56.044 56.287 -0.017 0.000 0.927 45 K CB 0.456 32.950 32.500 -0.011 0.000 0.969 45 K HN 0.039 nan 8.250 nan 0.000 0.490 46 L N 2.664 123.849 121.223 -0.063 0.000 2.367 46 L HA 0.174 4.512 4.340 -0.003 0.000 0.275 46 L C 0.045 176.879 176.870 -0.060 0.000 1.129 46 L CA -0.301 54.477 54.840 -0.104 0.000 0.839 46 L CB 0.604 42.552 42.059 -0.185 0.000 1.133 46 L HN 0.419 nan 8.230 nan 0.000 0.453 47 V N 0.558 120.446 119.914 -0.043 0.000 3.160 47 V HA 0.829 4.947 4.120 -0.003 0.000 0.310 47 V C -0.018 176.084 176.094 0.014 0.000 1.181 47 V CA -1.157 61.137 62.300 -0.011 0.000 1.047 47 V CB 1.623 33.447 31.823 0.003 0.000 1.068 47 V HN 0.772 nan 8.190 nan 0.000 0.441 48 A N 1.126 123.964 122.820 0.030 0.000 2.511 48 A HA 0.370 4.688 4.320 -0.003 0.000 0.242 48 A C -0.359 177.310 177.584 0.142 0.000 1.069 48 A CA -0.025 52.053 52.037 0.069 0.000 0.763 48 A CB -0.332 18.693 19.000 0.042 0.000 1.001 48 A HN 1.392 nan 8.150 nan 0.000 0.498 49 W N 3.387 124.679 121.300 -0.013 0.000 2.295 49 W HA 0.188 4.846 4.660 -0.003 0.000 0.335 49 W C 0.544 177.069 176.519 0.011 0.000 1.351 49 W CA 0.248 57.591 57.345 -0.004 0.000 1.273 49 W CB 0.405 29.871 29.460 0.009 0.000 1.214 49 W HN 0.855 nan 8.180 nan 0.000 0.563 50 D N 2.565 122.791 120.400 -0.290 0.000 2.312 50 D HA -0.000 4.638 4.640 -0.003 0.000 0.211 50 D C 1.804 177.658 176.300 -0.744 0.000 0.964 50 D CA 1.040 54.805 54.000 -0.391 0.000 0.877 50 D CB -0.542 40.127 40.800 -0.218 0.000 0.924 50 D HN 0.760 nan 8.370 nan 0.000 0.515 51 G N -0.441 107.323 108.800 -1.727 0.000 2.184 51 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.264 51 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.264 51 G C 1.079 175.412 174.900 -0.944 0.000 0.975 51 G CA 1.322 45.346 45.100 -1.792 0.000 0.642 51 G HN 0.735 nan 8.290 nan 0.000 0.536 52 T N -4.083 110.113 114.554 -0.597 0.000 2.966 52 T HA 0.346 4.694 4.350 -0.003 0.000 0.254 52 T C 0.832 175.509 174.700 -0.039 0.000 0.961 52 T CA 1.119 63.087 62.100 -0.220 0.000 0.915 52 T CB 0.573 69.340 68.868 -0.169 0.000 1.186 52 T HN 0.364 nan 8.240 nan 0.000 0.505 53 T N 3.909 118.495 114.554 0.054 0.000 2.723 53 T HA 0.326 4.674 4.350 -0.003 0.000 0.297 53 T C -0.731 174.165 174.700 0.327 0.000 0.925 53 T CA -0.472 61.735 62.100 0.179 0.000 1.030 53 T CB 0.544 69.518 68.868 0.178 0.000 0.905 53 T HN 0.221 nan 8.240 nan 0.000 0.502 54 D N 2.373 122.888 120.400 0.191 0.000 2.458 54 D HA 0.323 4.961 4.640 -0.003 0.000 0.243 54 D C 1.478 177.831 176.300 0.088 0.000 1.146 54 D CA 0.990 55.088 54.000 0.163 0.000 0.877 54 D CB 0.783 41.634 40.800 0.085 0.000 1.176 54 D HN 0.835 nan 8.370 nan 0.000 0.461 55 G N 1.781 110.581 108.800 -0.000 0.000 2.184 55 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.264 55 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.264 55 G C 1.012 175.830 174.900 -0.137 0.000 0.975 55 G CA 0.593 45.640 45.100 -0.088 0.000 0.642 55 G HN 0.697 nan 8.290 nan 0.000 0.536 56 A N -0.238 122.516 122.820 -0.111 0.000 2.178 56 A HA 0.733 5.051 4.320 -0.003 0.000 0.211 56 A C 1.642 179.037 177.584 -0.315 0.000 1.157 56 A CA 1.668 53.650 52.037 -0.092 0.000 0.780 56 A CB -0.129 18.953 19.000 0.137 0.000 0.828 56 A HN 2.061 nan 8.150 nan 0.000 0.476 57 A N 0.219 122.564 122.820 -0.791 0.000 2.488 57 A HA 0.430 4.748 4.320 -0.003 0.000 0.249 57 A C 1.042 178.417 177.584 -0.349 0.000 1.083 57 A CA 0.438 51.974 52.037 -0.836 0.000 0.768 57 A CB 0.211 18.241 19.000 -1.617 0.000 1.017 57 A HN 1.206 nan 8.150 nan 0.000 0.496 58 V N 0.361 120.216 119.914 -0.097 0.000 3.604 58 V HA 0.650 4.768 4.120 -0.003 0.000 0.277 58 V C 0.644 176.842 176.094 0.174 0.000 1.399 58 V CA 0.724 63.045 62.300 0.035 0.000 1.034 58 V CB -0.441 31.359 31.823 -0.038 0.000 0.824 58 V HN 1.582 nan 8.190 nan 0.000 0.439 59 G N -0.164 108.771 108.800 0.225 0.000 2.495 59 G HA2 0.636 4.594 3.960 -0.003 0.000 0.294 59 G HA3 0.636 4.594 3.960 -0.003 0.000 0.294 59 G C -2.000 172.967 174.900 0.112 0.000 1.397 59 G CA -0.710 44.518 45.100 0.213 0.000 0.790 59 G HN 0.174 nan 8.290 nan 0.000 0.486 60 I N 0.673 121.253 120.570 0.016 0.000 2.447 60 I HA 0.300 4.468 4.170 -0.003 0.000 0.287 60 I C -0.289 175.826 176.117 -0.002 0.000 1.023 60 I CA -0.787 60.444 61.300 -0.114 0.000 1.083 60 I CB 1.952 39.652 38.000 -0.500 0.000 1.245 60 I HN 0.440 nan 8.210 nan 0.000 0.434 61 L N 5.804 127.012 121.223 -0.025 0.000 2.525 61 L HA 0.094 4.432 4.340 -0.003 0.000 0.278 61 L C 1.059 177.863 176.870 -0.111 0.000 1.218 61 L CA 0.943 55.765 54.840 -0.029 0.000 0.878 61 L CB 1.124 43.165 42.059 -0.029 0.000 1.127 61 L HN 0.812 nan 8.230 nan 0.000 0.492 62 A N 4.320 126.983 122.820 -0.260 0.000 2.085 62 A HA 0.368 4.686 4.320 -0.003 0.000 0.208 62 A C 0.240 177.708 177.584 -0.193 0.000 1.191 62 A CA 0.319 52.060 52.037 -0.494 0.000 0.799 62 A CB 0.307 18.664 19.000 -1.072 0.000 0.877 62 A HN 0.440 nan 8.150 nan 0.000 0.473 63 V N 0.795 120.637 119.914 -0.121 0.000 2.483 63 V HA 0.615 4.733 4.120 -0.003 0.000 0.297 63 V C 0.423 176.496 176.094 -0.035 0.000 1.027 63 V CA -0.990 61.274 62.300 -0.061 0.000 0.855 63 V CB 0.902 32.691 31.823 -0.057 0.000 0.995 63 V HN 0.505 nan 8.190 nan 0.000 0.424 64 A N 3.939 126.747 122.820 -0.020 0.000 2.587 64 A HA 0.637 4.955 4.320 -0.003 0.000 0.233 64 A C 0.515 178.092 177.584 -0.011 0.000 1.049 64 A CA 0.973 53.002 52.037 -0.013 0.000 0.754 64 A CB 0.133 19.129 19.000 -0.008 0.000 0.977 64 A HN 1.704 nan 8.150 nan 0.000 0.509 65 A N 1.833 124.648 122.820 -0.009 0.000 2.567 65 A HA 0.859 5.177 4.320 -0.003 0.000 0.289 65 A C -0.843 176.737 177.584 -0.005 0.000 1.177 65 A CA 0.076 52.109 52.037 -0.007 0.000 0.694 65 A CB 1.349 20.345 19.000 -0.006 0.000 1.292 65 A HN 1.329 nan 8.150 nan 0.000 0.425 66 D N -2.480 117.918 120.400 -0.004 0.000 2.825 66 D HA 0.206 4.844 4.640 -0.003 0.000 0.327 66 D C 0.688 176.986 176.300 -0.003 0.000 1.277 66 D CA 0.066 54.064 54.000 -0.004 0.000 0.950 66 D CB -0.115 40.683 40.800 -0.003 0.000 1.438 66 D HN 0.374 nan 8.370 nan 0.000 0.526 67 Q N -0.298 119.500 119.800 -0.003 0.000 2.291 67 Q HA -0.114 4.224 4.340 -0.003 0.000 0.206 67 Q C 1.217 177.216 176.000 -0.002 0.000 0.976 67 Q CA 2.340 58.142 55.803 -0.003 0.000 0.875 67 Q CB -1.191 27.545 28.738 -0.003 0.000 0.927 67 Q HN 0.668 nan 8.270 nan 0.000 0.450 68 T N -2.530 112.023 114.554 -0.002 0.000 3.081 68 T HA 0.163 4.511 4.350 -0.003 0.000 0.250 68 T C 0.625 175.325 174.700 -0.000 0.000 1.100 68 T CA -0.099 62.001 62.100 -0.001 0.000 1.038 68 T CB 0.036 68.904 68.868 -0.001 0.000 0.962 68 T HN 0.099 nan 8.240 nan 0.000 0.516 69 S N 2.847 118.547 115.700 -0.000 0.000 2.498 69 S HA 0.238 4.706 4.470 -0.003 0.000 0.281 69 S C 1.572 176.174 174.600 0.003 0.000 1.265 69 S CA 0.008 58.208 58.200 0.001 0.000 1.071 69 S CB 1.077 64.278 63.200 0.001 0.000 0.894 69 S HN 0.712 nan 8.310 nan 0.000 0.491 70 T N -0.060 114.497 114.554 0.005 0.000 3.044 70 T HA 0.080 4.428 4.350 -0.003 0.000 0.255 70 T C 0.638 175.346 174.700 0.013 0.000 1.073 70 T CA 0.266 62.370 62.100 0.007 0.000 1.125 70 T CB 0.012 68.883 68.868 0.006 0.000 0.908 70 T HN 0.477 nan 8.240 nan 0.000 0.480 71 T N 2.475 117.039 114.554 0.016 0.000 2.824 71 T HA 0.652 5.000 4.350 -0.003 0.000 0.282 71 T C -0.687 174.034 174.700 0.035 0.000 0.993 71 T CA -0.713 61.405 62.100 0.029 0.000 0.967 71 T CB 1.569 70.453 68.868 0.026 0.000 0.960 71 T HN 0.205 nan 8.240 nan 0.000 0.441 72 L N 2.615 123.874 121.223 0.061 0.000 2.322 72 L HA 0.561 4.899 4.340 -0.003 0.000 0.279 72 L C 0.292 177.255 176.870 0.155 0.000 1.036 72 L CA -0.844 54.044 54.840 0.079 0.000 0.807 72 L CB 1.482 43.573 42.059 0.055 0.000 1.226 72 L HN 0.553 nan 8.230 nan 0.000 0.433 73 T N 3.226 117.836 114.554 0.093 0.000 2.758 73 T HA 0.625 4.973 4.350 -0.003 0.000 0.285 73 T C -0.641 174.072 174.700 0.021 0.000 0.981 73 T CA -0.297 61.817 62.100 0.023 0.000 0.965 73 T CB 0.485 69.314 68.868 -0.066 0.000 0.927 73 T HN 0.373 nan 8.240 nan 0.000 0.448 74 F N 0.437 120.271 119.950 -0.195 0.000 2.613 74 F HA 0.716 5.241 4.527 -0.003 0.000 0.310 74 F C -1.456 174.202 175.800 -0.236 0.000 1.085 74 F CA -2.100 55.757 58.000 -0.240 0.000 0.945 74 F CB 0.708 39.641 39.000 -0.112 0.000 1.298 74 F HN 0.331 nan 8.300 nan 0.000 0.455 75 Y N 1.770 122.099 120.300 0.049 0.000 2.442 75 Y HA 0.311 4.859 4.550 -0.004 0.000 0.330 75 Y C 1.138 177.072 175.900 0.057 0.000 1.129 75 Y CA -0.480 57.620 58.100 -0.000 0.000 1.365 75 Y CB 1.078 39.560 38.460 0.037 0.000 1.233 75 Y HN 0.741 nan 8.280 nan 0.000 0.529 76 K N -0.198 120.293 120.400 0.152 0.000 2.413 76 K HA 0.393 4.711 4.320 -0.003 0.000 0.204 76 K C -0.271 176.431 176.600 0.169 0.000 1.041 76 K CA -0.007 56.378 56.287 0.164 0.000 1.082 76 K CB 0.503 33.037 32.500 0.056 0.000 0.871 76 K HN 0.503 nan 8.250 nan 0.000 0.535 77 S N -1.097 114.717 115.700 0.190 0.000 2.643 77 S HA 0.807 5.275 4.470 -0.003 0.000 0.270 77 S C -0.220 174.446 174.600 0.110 0.000 1.166 77 S CA -0.324 57.958 58.200 0.136 0.000 0.815 77 S CB 1.531 64.804 63.200 0.121 0.000 1.139 77 S HN 0.636 nan 8.310 nan 0.000 0.472 78 G N -0.245 108.532 108.800 -0.039 0.000 2.479 78 G HA2 0.303 4.261 3.960 -0.003 0.000 0.686 78 G HA3 0.303 4.261 3.960 -0.003 0.000 0.686 78 G C -0.891 173.806 174.900 -0.338 0.000 1.295 78 G CA -0.368 44.553 45.100 -0.300 0.000 0.922 78 G HN 1.272 nan 8.290 nan 0.000 0.582 79 T N 0.832 115.015 114.554 -0.618 0.000 2.792 79 T HA 0.677 5.025 4.350 -0.003 0.000 0.280 79 T C -0.861 173.426 174.700 -0.688 0.000 0.990 79 T CA -0.075 61.780 62.100 -0.409 0.000 0.960 79 T CB 0.819 69.552 68.868 -0.226 0.000 0.939 79 T HN 0.512 nan 8.240 nan 0.000 0.439 80 F N 1.597 121.488 119.950 -0.098 0.000 2.520 80 F HA 0.503 5.028 4.527 -0.003 0.000 0.322 80 F C 0.910 176.721 175.800 0.017 0.000 1.103 80 F CA -1.332 56.609 58.000 -0.097 0.000 0.926 80 F CB 1.404 40.299 39.000 -0.174 0.000 1.154 80 F HN 0.200 nan 8.300 nan 0.000 0.453 81 R N 1.631 122.232 120.500 0.168 0.000 2.537 81 R HA -0.031 4.307 4.340 -0.003 0.000 0.280 81 R C 0.746 177.230 176.300 0.307 0.000 1.058 81 R CA -0.110 56.108 56.100 0.197 0.000 1.057 81 R CB 0.320 30.698 30.300 0.130 0.000 0.973 81 R HN 0.795 nan 8.270 nan 0.000 0.438 82 Y N 3.013 123.471 120.300 0.264 0.000 2.139 82 Y HA -0.290 4.258 4.550 -0.004 0.000 0.282 82 Y C 1.177 177.328 175.900 0.418 0.000 1.179 82 Y CA 2.185 60.534 58.100 0.414 0.000 1.161 82 Y CB 0.169 38.796 38.460 0.278 0.000 0.970 82 Y HN 0.625 nan 8.280 nan 0.000 0.511 83 E N -0.535 119.792 120.200 0.212 0.000 2.427 83 E HA -0.101 4.247 4.350 -0.003 0.000 0.196 83 E C 1.317 177.938 176.600 0.034 0.000 1.028 83 E CA 1.095 57.541 56.400 0.078 0.000 0.864 83 E CB -0.043 29.732 29.700 0.125 0.000 0.813 83 E HN 0.496 nan 8.360 nan 0.000 0.514 84 D N -0.270 120.154 120.400 0.040 0.000 2.355 84 D HA 0.020 4.658 4.640 -0.003 0.000 0.206 84 D C 0.052 176.286 176.300 -0.109 0.000 1.010 84 D CA 0.196 54.194 54.000 -0.004 0.000 0.875 84 D CB 0.457 41.282 40.800 0.040 0.000 0.966 84 D HN -0.029 nan 8.370 nan 0.000 0.512 85 V N 2.072 121.846 119.914 -0.234 0.000 2.614 85 V HA 0.076 4.194 4.120 -0.003 0.000 0.291 85 V C 0.826 176.543 176.094 -0.628 0.000 1.049 85 V CA -0.279 61.672 62.300 -0.581 0.000 1.038 85 V CB 1.520 32.677 31.823 -1.110 0.000 0.980 85 V HN 0.047 nan 8.190 nan 0.000 0.481 86 L N 5.177 126.140 121.223 -0.432 0.000 2.399 86 L HA 0.247 4.585 4.340 -0.003 0.000 0.257 86 L C -0.185 176.598 176.870 -0.146 0.000 1.236 86 L CA -0.145 54.568 54.840 -0.213 0.000 1.144 86 L CB -0.317 41.677 42.059 -0.108 0.000 1.379 86 L HN 0.656 nan 8.230 nan 0.000 0.414 87 W N 3.338 124.653 121.300 0.025 0.000 2.170 87 W HA 0.169 4.828 4.660 -0.001 0.000 0.342 87 W C -1.358 175.174 176.519 0.022 0.000 1.294 87 W CA -1.317 56.072 57.345 0.073 0.000 1.246 87 W CB -0.185 29.306 29.460 0.050 0.000 1.156 87 W HN 0.245 nan 8.180 nan 0.000 0.572 88 P HA 0.002 nan 4.420 nan 0.000 0.271 88 P C 0.035 177.355 177.300 0.032 0.000 1.218 88 P CA 0.097 63.234 63.100 0.063 0.000 0.780 88 P CB 1.183 32.840 31.700 -0.070 0.000 0.901 89 E N 1.714 121.914 120.200 0.001 0.000 2.204 89 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 89 E C 1.887 178.459 176.600 -0.047 0.000 0.989 89 E CA 0.982 57.380 56.400 -0.004 0.000 0.824 89 E CB -0.287 29.410 29.700 -0.004 0.000 0.756 89 E HN 0.564 nan 8.360 nan 0.000 0.477 90 A N 0.625 123.388 122.820 -0.096 0.000 2.119 90 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 90 A C 1.438 178.922 177.584 -0.166 0.000 1.153 90 A CA 0.812 52.772 52.037 -0.129 0.000 0.692 90 A CB -0.123 18.777 19.000 -0.166 0.000 0.799 90 A HN 0.223 nan 8.150 nan 0.000 0.458 91 A N 1.030 123.734 122.820 -0.192 0.000 2.915 91 A HA 0.439 4.757 4.320 -0.003 0.000 0.292 91 A C 1.285 178.813 177.584 -0.094 0.000 1.632 91 A CA 0.362 52.292 52.037 -0.179 0.000 1.337 91 A CB -0.602 18.287 19.000 -0.185 0.000 1.111 91 A HN 0.747 nan 8.150 nan 0.000 0.569 92 S N 0.528 116.181 115.700 -0.077 0.000 2.548 92 S HA 0.059 4.527 4.470 -0.003 0.000 0.215 92 S C 0.207 174.782 174.600 -0.041 0.000 0.976 92 S CA 0.366 58.538 58.200 -0.047 0.000 0.908 92 S CB -0.190 62.986 63.200 -0.040 0.000 0.781 92 S HN 0.662 nan 8.310 nan 0.000 0.519 93 D N 1.281 121.649 120.400 -0.053 0.000 2.280 93 D HA 0.272 4.910 4.640 -0.003 0.000 0.236 93 D C 0.862 177.116 176.300 -0.076 0.000 1.082 93 D CA -0.462 53.507 54.000 -0.051 0.000 0.834 93 D CB 1.383 42.158 40.800 -0.041 0.000 1.100 93 D HN 0.201 nan 8.370 nan 0.000 0.486 94 E N 1.854 122.007 120.200 -0.079 0.000 2.085 94 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 94 E C 1.147 177.631 176.600 -0.193 0.000 0.994 94 E CA 1.421 57.736 56.400 -0.143 0.000 0.801 94 E CB 0.239 29.822 29.700 -0.194 0.000 0.743 94 E HN 0.541 nan 8.360 nan 0.000 0.453 95 T N 0.792 115.266 114.554 -0.134 0.000 2.708 95 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 95 T C 1.663 176.316 174.700 -0.077 0.000 1.037 95 T CA 1.582 63.619 62.100 -0.105 0.000 1.146 95 T CB -0.113 68.713 68.868 -0.069 0.000 0.865 95 T HN 0.188 nan 8.240 nan 0.000 0.435 96 K N 0.845 121.212 120.400 -0.056 0.000 2.147 96 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 96 K C 2.374 178.964 176.600 -0.018 0.000 1.049 96 K CA 0.973 57.254 56.287 -0.011 0.000 0.936 96 K CB -0.048 32.469 32.500 0.029 0.000 0.722 96 K HN 0.297 nan 8.250 nan 0.000 0.446 97 K N 0.735 121.053 120.400 -0.137 0.000 2.025 97 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 97 K C 2.138 178.614 176.600 -0.207 0.000 1.049 97 K CA 1.191 57.226 56.287 -0.420 0.000 0.933 97 K CB -0.065 31.813 32.500 -1.036 0.000 0.714 97 K HN 0.074 nan 8.250 nan 0.000 0.438 98 R N 0.304 120.750 120.500 -0.090 0.000 2.152 98 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 98 R C 1.730 178.104 176.300 0.122 0.000 1.117 98 R CA 1.670 57.813 56.100 0.073 0.000 0.981 98 R CB -0.185 30.089 30.300 -0.044 0.000 0.870 98 R HN 0.331 nan 8.270 nan 0.000 0.451 99 T N -3.592 110.991 114.554 0.048 0.000 3.176 99 T HA 0.362 4.710 4.350 -0.003 0.000 0.263 99 T C 1.411 176.104 174.700 -0.012 0.000 1.021 99 T CA 0.200 62.328 62.100 0.047 0.000 0.905 99 T CB 0.961 69.838 68.868 0.016 0.000 1.057 99 T HN 0.107 nan 8.240 nan 0.000 0.558 100 A N 0.879 123.654 122.820 -0.075 0.000 2.070 100 A HA 0.221 4.539 4.320 -0.003 0.000 0.220 100 A C 1.259 178.458 177.584 -0.641 0.000 1.159 100 A CA 0.744 52.520 52.037 -0.434 0.000 0.656 100 A CB -0.789 17.805 19.000 -0.677 0.000 0.800 100 A HN 0.595 nan 8.150 nan 0.000 0.453 101 F N -0.463 119.472 119.950 -0.025 0.000 2.653 101 F HA 0.466 4.992 4.527 -0.002 0.000 0.304 101 F C 1.298 177.102 175.800 0.008 0.000 1.092 101 F CA -0.378 57.611 58.000 -0.018 0.000 1.279 101 F CB -0.069 38.954 39.000 0.037 0.000 1.044 101 F HN 0.153 nan 8.300 nan 0.000 0.564 102 A N 0.326 123.208 122.820 0.104 0.000 2.546 102 A HA 0.414 4.733 4.320 -0.003 0.000 0.243 102 A C 1.558 179.178 177.584 0.059 0.000 1.063 102 A CA 0.955 53.041 52.037 0.081 0.000 0.757 102 A CB -0.621 18.406 19.000 0.045 0.000 0.991 102 A HN 0.958 nan 8.150 nan 0.000 0.503 103 G N 1.387 110.227 108.800 0.067 0.000 2.234 103 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.235 103 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.235 103 G C 0.733 175.677 174.900 0.073 0.000 0.997 103 G CA 1.067 46.201 45.100 0.056 0.000 0.623 103 G HN 2.079 nan 8.290 nan 0.000 0.514 104 T N -2.166 112.453 114.554 0.109 0.000 2.852 104 T HA 0.746 5.094 4.350 -0.003 0.000 0.281 104 T C 1.571 176.343 174.700 0.120 0.000 0.993 104 T CA 0.557 62.736 62.100 0.131 0.000 0.933 104 T CB 1.649 70.635 68.868 0.197 0.000 1.187 104 T HN 1.376 nan 8.240 nan 0.000 0.559 105 A N -0.159 122.732 122.820 0.117 0.000 2.218 105 A HA 0.374 4.692 4.320 -0.003 0.000 0.209 105 A C 0.968 178.609 177.584 0.096 0.000 1.168 105 A CA -0.223 51.873 52.037 0.099 0.000 0.804 105 A CB -0.832 18.229 19.000 0.101 0.000 0.834 105 A HN 0.769 nan 8.150 nan 0.000 0.482 106 I N 1.427 122.063 120.570 0.110 0.000 2.474 106 I HA 0.275 4.443 4.170 -0.003 0.000 0.287 106 I C 0.606 176.801 176.117 0.131 0.000 1.048 106 I CA -0.032 61.318 61.300 0.082 0.000 1.383 106 I CB 1.417 39.326 38.000 -0.152 0.000 1.412 106 I HN 0.323 nan 8.210 nan 0.000 0.531 107 S N 6.307 122.086 115.700 0.131 0.000 2.651 107 S HA 0.697 5.165 4.470 -0.003 0.000 0.279 107 S C -0.942 173.787 174.600 0.216 0.000 1.148 107 S CA -0.928 57.377 58.200 0.176 0.000 0.837 107 S CB 2.149 65.418 63.200 0.115 0.000 1.138 107 S HN 0.305 nan 8.310 nan 0.000 0.478 108 I N 1.584 122.309 120.570 0.257 0.000 2.474 108 I HA 0.661 4.829 4.170 -0.003 0.000 0.294 108 I C 0.026 176.267 176.117 0.207 0.000 1.005 108 I CA -0.860 60.628 61.300 0.313 0.000 1.113 108 I CB 1.413 39.703 38.000 0.484 0.000 1.289 108 I HN 0.685 nan 8.210 nan 0.000 0.436 109 V N 0.000 120.025 119.914 0.185 0.000 2.409 109 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 109 V CA 0.000 62.373 62.300 0.121 0.000 1.235 109 V CB 0.000 31.860 31.823 0.062 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556