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 3byt_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGYKASRPSQ EQFSLILESA TPSQTSVYFc ASGGGGTLYF DATA SEQUENCE GAGTRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 A N 0.335 123.153 122.820 -0.003 0.000 2.015 3 A HA 0.418 4.732 4.320 -0.011 0.000 0.219 3 A C 0.788 178.361 177.584 -0.019 0.000 1.163 3 A CA 1.884 53.891 52.037 -0.050 0.000 0.646 3 A CB 0.093 19.041 19.000 -0.087 0.000 0.806 3 A HN 1.403 nan 8.150 nan 0.000 0.448 4 V N 0.199 120.139 119.914 0.043 0.000 2.612 4 V HA 0.360 4.474 4.120 -0.011 0.000 0.301 4 V C -0.947 175.184 176.094 0.062 0.000 1.059 4 V CA -0.593 61.739 62.300 0.054 0.000 0.886 4 V CB 1.639 33.515 31.823 0.088 0.000 1.007 4 V HN 0.150 nan 8.190 nan 0.000 0.426 5 T N 4.848 119.430 114.554 0.047 0.000 2.772 5 T HA 0.470 4.813 4.350 -0.011 0.000 0.288 5 T C -0.406 174.335 174.700 0.069 0.000 0.994 5 T CA -0.437 61.697 62.100 0.057 0.000 0.951 5 T CB 1.064 69.960 68.868 0.045 0.000 0.933 5 T HN 0.652 nan 8.240 nan 0.000 0.447 6 Q N 2.138 121.987 119.800 0.082 0.000 2.271 6 Q HA 0.623 4.957 4.340 -0.011 0.000 0.258 6 Q C -0.595 175.472 176.000 0.112 0.000 0.936 6 Q CA -0.753 55.119 55.803 0.115 0.000 0.909 6 Q CB 1.650 30.459 28.738 0.118 0.000 1.253 6 Q HN 0.793 nan 8.270 nan 0.000 0.440 7 S N 1.828 117.607 115.700 0.131 0.000 2.619 7 S HA 0.606 5.069 4.470 -0.011 0.000 0.280 7 S C -2.717 171.928 174.600 0.075 0.000 1.150 7 S CA -1.393 56.861 58.200 0.089 0.000 0.978 7 S CB 1.756 64.996 63.200 0.067 0.000 1.041 7 S HN 0.368 nan 8.310 nan 0.000 0.485 8 P HA 0.434 nan 4.420 nan 0.000 0.281 8 P C 0.094 177.428 177.300 0.057 0.000 1.249 8 P CA -0.737 62.391 63.100 0.047 0.000 0.810 8 P CB 1.133 32.851 31.700 0.030 0.000 1.008 9 R N 0.474 121.005 120.500 0.052 0.000 2.237 9 R HA 0.051 4.385 4.340 -0.011 0.000 0.219 9 R C 0.743 177.067 176.300 0.040 0.000 1.080 9 R CA 0.802 56.931 56.100 0.048 0.000 0.995 9 R CB -0.003 30.324 30.300 0.045 0.000 0.875 9 R HN 0.524 nan 8.270 nan 0.000 0.462 10 N N 0.536 119.259 118.700 0.038 0.000 2.371 10 N HA 0.143 4.876 4.740 -0.011 0.000 0.291 10 N C -1.742 173.788 175.510 0.033 0.000 1.053 10 N CA -0.410 52.661 53.050 0.035 0.000 0.870 10 N CB 2.038 40.542 38.487 0.029 0.000 1.503 10 N HN -0.196 nan 8.380 nan 0.000 0.485 11 K N 1.799 122.221 120.400 0.036 0.000 2.422 11 K HA 0.478 4.791 4.320 -0.011 0.000 0.251 11 K C -1.669 174.947 176.600 0.027 0.000 0.933 11 K CA -0.557 55.746 56.287 0.026 0.000 0.798 11 K CB 1.640 34.151 32.500 0.018 0.000 1.238 11 K HN 0.122 nan 8.250 nan 0.000 0.428 12 V N 3.654 123.579 119.914 0.018 0.000 2.284 12 V HA 0.695 4.808 4.120 -0.011 0.000 0.274 12 V C -0.155 175.945 176.094 0.009 0.000 1.023 12 V CA -0.711 61.599 62.300 0.017 0.000 0.808 12 V CB 0.612 32.444 31.823 0.015 0.000 1.035 12 V HN 0.892 nan 8.190 nan 0.000 0.445 13 A N 4.656 127.482 122.820 0.009 0.000 2.269 13 A HA 0.908 5.221 4.320 -0.011 0.000 0.327 13 A C -0.397 177.187 177.584 -0.000 0.000 1.112 13 A CA -0.586 51.451 52.037 -0.001 0.000 0.865 13 A CB 1.496 20.491 19.000 -0.010 0.000 1.227 13 A HN 0.519 nan 8.150 nan 0.000 0.498 14 V N 0.227 120.137 119.914 -0.007 0.000 2.547 14 V HA 0.401 4.514 4.120 -0.011 0.000 0.299 14 V C 0.922 177.009 176.094 -0.012 0.000 1.040 14 V CA -0.307 61.988 62.300 -0.007 0.000 0.913 14 V CB 1.722 33.540 31.823 -0.008 0.000 0.992 14 V HN 1.024 nan 8.190 nan 0.000 0.449 15 T N 3.267 117.815 114.554 -0.009 0.000 2.871 15 T HA 0.347 4.691 4.350 -0.011 0.000 0.296 15 T C 1.013 175.701 174.700 -0.020 0.000 0.998 15 T CA 1.199 63.291 62.100 -0.013 0.000 1.162 15 T CB -0.366 68.496 68.868 -0.010 0.000 0.947 15 T HN 1.841 nan 8.240 nan 0.000 0.536 16 G N 3.524 112.307 108.800 -0.028 0.000 2.171 16 G HA2 -0.178 3.775 3.960 -0.011 0.000 0.238 16 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.238 16 G C -0.213 174.666 174.900 -0.034 0.000 1.039 16 G CA 0.266 45.346 45.100 -0.033 0.000 0.759 16 G HN 0.868 nan 8.290 nan 0.000 0.501 17 E N -0.031 120.147 120.200 -0.037 0.000 2.212 17 E HA 0.426 4.769 4.350 -0.011 0.000 0.268 17 E C 0.121 176.691 176.600 -0.049 0.000 0.902 17 E CA -0.953 55.425 56.400 -0.037 0.000 0.779 17 E CB 0.941 30.623 29.700 -0.030 0.000 1.172 17 E HN 0.235 nan 8.360 nan 0.000 0.409 18 K N 3.146 123.516 120.400 -0.049 0.000 2.322 18 K HA 0.233 4.546 4.320 -0.011 0.000 0.283 18 K C -1.236 175.322 176.600 -0.069 0.000 1.042 18 K CA -0.236 56.014 56.287 -0.062 0.000 0.958 18 K CB 0.725 33.191 32.500 -0.057 0.000 0.984 18 K HN 0.193 nan 8.250 nan 0.000 0.473 19 V N 3.430 123.289 119.914 -0.091 0.000 2.656 19 V HA 0.352 4.466 4.120 -0.011 0.000 0.307 19 V C -0.705 175.302 176.094 -0.147 0.000 1.051 19 V CA -0.773 61.464 62.300 -0.104 0.000 0.893 19 V CB 2.207 33.967 31.823 -0.104 0.000 0.999 19 V HN 0.917 nan 8.190 nan 0.000 0.426 20 T N 5.813 120.279 114.554 -0.147 0.000 2.881 20 T HA 0.682 5.025 4.350 -0.011 0.000 0.290 20 T C -0.767 173.817 174.700 -0.193 0.000 1.000 20 T CA -0.400 61.590 62.100 -0.184 0.000 0.978 20 T CB 1.258 70.050 68.868 -0.126 0.000 0.997 20 T HN 0.413 nan 8.240 nan 0.000 0.443 21 L N 2.677 123.723 121.223 -0.295 0.000 2.388 21 L HA 0.452 4.785 4.340 -0.011 0.000 0.267 21 L C 0.290 177.128 176.870 -0.054 0.000 0.995 21 L CA -0.828 53.878 54.840 -0.223 0.000 0.864 21 L CB 1.478 43.243 42.059 -0.490 0.000 1.216 21 L HN 0.580 nan 8.230 nan 0.000 0.430 22 S N 1.034 116.787 115.700 0.089 0.000 2.593 22 S HA 0.317 4.780 4.470 -0.011 0.000 0.269 22 S C -0.238 174.572 174.600 0.350 0.000 1.334 22 S CA -0.445 57.867 58.200 0.186 0.000 1.015 22 S CB 1.537 64.798 63.200 0.102 0.000 0.912 22 S HN 0.732 nan 8.310 nan 0.000 0.541 23 c N 2.416 121.187 118.600 0.285 0.000 2.516 23 c HA 0.590 5.153 4.570 -0.011 0.000 0.338 23 c C -1.595 172.563 174.090 0.114 0.000 1.132 23 c CA -0.543 55.881 56.329 0.157 0.000 1.310 23 c CB 0.328 42.821 42.510 -0.028 0.000 1.898 23 c HN 0.868 nan 8.230 nan 0.000 0.452 24 Q N 3.662 123.505 119.800 0.072 0.000 2.293 24 Q HA 0.567 4.901 4.340 -0.011 0.000 0.261 24 Q C -0.583 175.430 176.000 0.021 0.000 0.960 24 Q CA 0.044 55.876 55.803 0.050 0.000 0.882 24 Q CB 1.627 30.389 28.738 0.039 0.000 1.275 24 Q HN 0.840 nan 8.270 nan 0.000 0.445 25 Q N -0.248 119.553 119.800 0.001 0.000 2.342 25 Q HA 0.596 4.930 4.340 -0.011 0.000 0.267 25 Q C -0.305 175.646 176.000 -0.083 0.000 1.038 25 Q CA -0.603 55.173 55.803 -0.045 0.000 0.832 25 Q CB 1.593 30.301 28.738 -0.051 0.000 1.323 25 Q HN 0.679 nan 8.270 nan 0.000 0.448 26 T N -1.042 113.436 114.554 -0.126 0.000 3.015 26 T HA 0.031 4.374 4.350 -0.011 0.000 0.250 26 T C 0.621 175.214 174.700 -0.178 0.000 1.057 26 T CA 0.652 62.680 62.100 -0.121 0.000 1.066 26 T CB -0.349 68.468 68.868 -0.086 0.000 0.959 26 T HN 0.754 nan 8.240 nan 0.000 0.488 27 N N 2.413 120.923 118.700 -0.316 0.000 2.571 27 N HA 0.049 4.782 4.740 -0.011 0.000 0.189 27 N C 0.182 175.472 175.510 -0.368 0.000 1.154 27 N CA 0.269 53.062 53.050 -0.428 0.000 0.907 27 N CB -0.933 37.082 38.487 -0.787 0.000 0.977 27 N HN 0.572 nan 8.380 nan 0.000 0.449 28 N N -0.613 117.937 118.700 -0.249 0.000 2.721 28 N HA -0.235 4.499 4.740 -0.011 0.000 0.249 28 N C -1.099 174.390 175.510 -0.035 0.000 1.072 28 N CA 0.182 53.160 53.050 -0.120 0.000 0.710 28 N CB -1.440 37.010 38.487 -0.062 0.000 0.993 28 N HN 0.627 nan 8.380 nan 0.000 0.547 29 H N -0.044 119.019 119.070 -0.011 0.000 2.790 29 H HA 0.047 4.595 4.556 -0.013 0.000 0.358 29 H C 1.360 176.691 175.328 0.005 0.000 1.103 29 H CA -0.095 55.961 56.048 0.014 0.000 1.426 29 H CB 0.634 30.423 29.762 0.046 0.000 1.424 29 H HN 0.261 nan 8.280 nan 0.000 0.599 30 N N 1.215 120.008 118.700 0.155 0.000 2.120 30 N HA -0.142 4.591 4.740 -0.011 0.000 0.188 30 N C -0.267 175.260 175.510 0.028 0.000 1.024 30 N CA 0.695 53.788 53.050 0.072 0.000 0.852 30 N CB 0.125 38.648 38.487 0.060 0.000 1.003 30 N HN 0.482 nan 8.380 nan 0.000 0.424 31 N N 0.503 119.231 118.700 0.045 0.000 2.473 31 N HA 0.364 5.097 4.740 -0.011 0.000 0.291 31 N C -0.909 174.455 175.510 -0.243 0.000 1.083 31 N CA 0.207 53.184 53.050 -0.123 0.000 0.951 31 N CB 1.367 39.867 38.487 0.022 0.000 1.164 31 N HN 0.046 nan 8.380 nan 0.000 0.480 32 M N 1.547 120.765 119.600 -0.636 0.000 2.518 32 M HA 0.469 4.942 4.480 -0.011 0.000 0.300 32 M C -1.504 174.362 176.300 -0.723 0.000 1.175 32 M CA -0.737 54.282 55.300 -0.468 0.000 0.890 32 M CB 1.866 34.279 32.600 -0.313 0.000 1.710 32 M HN 0.416 nan 8.290 nan 0.000 0.453 33 Y N -0.704 119.589 120.300 -0.011 0.000 2.576 33 Y HA 0.575 5.122 4.550 -0.004 0.000 0.346 33 Y C -1.444 174.475 175.900 0.032 0.000 1.018 33 Y CA -1.294 56.808 58.100 0.003 0.000 1.050 33 Y CB 1.342 39.630 38.460 -0.286 0.000 1.280 33 Y HN 0.654 nan 8.280 nan 0.000 0.474 34 W N 1.983 123.380 121.300 0.163 0.000 2.715 34 W HA 0.623 5.273 4.660 -0.016 0.000 0.331 34 W C -1.557 174.955 176.519 -0.011 0.000 1.031 34 W CA -0.509 56.915 57.345 0.132 0.000 1.237 34 W CB 1.272 30.722 29.460 -0.017 0.000 1.378 34 W HN 0.420 nan 8.180 nan 0.000 0.454 35 Y N 1.526 122.138 120.300 0.520 0.000 2.650 35 Y HA 0.644 5.190 4.550 -0.007 0.000 0.331 35 Y C 0.123 176.294 175.900 0.452 0.000 1.082 35 Y CA -1.602 56.741 58.100 0.406 0.000 1.171 35 Y CB 1.582 40.264 38.460 0.370 0.000 1.326 35 Y HN 0.281 nan 8.280 nan 0.000 0.513 36 R N 1.124 121.892 120.500 0.447 0.000 2.483 36 R HA 0.430 4.764 4.340 -0.011 0.000 0.303 36 R C -1.510 174.888 176.300 0.164 0.000 0.987 36 R CA -0.990 55.219 56.100 0.182 0.000 0.881 36 R CB 1.502 31.773 30.300 -0.048 0.000 1.177 36 R HN 0.683 nan 8.270 nan 0.000 0.451 37 Q N 2.811 122.754 119.800 0.239 0.000 2.271 37 Q HA 0.122 4.455 4.340 -0.011 0.000 0.273 37 Q C -1.411 174.651 176.000 0.103 0.000 1.051 37 Q CA 0.801 56.720 55.803 0.194 0.000 0.901 37 Q CB 0.926 29.863 28.738 0.332 0.000 1.174 37 Q HN 0.649 nan 8.270 nan 0.000 0.385 38 D N 2.104 122.575 120.400 0.120 0.000 2.819 38 D HA 0.245 4.879 4.640 -0.011 0.000 0.232 38 D C -0.985 175.354 176.300 0.066 0.000 1.160 38 D CA -0.447 53.624 54.000 0.117 0.000 0.858 38 D CB 1.474 42.404 40.800 0.216 0.000 1.610 38 D HN 0.658 nan 8.370 nan 0.000 0.481 39 T N -0.971 113.583 114.554 -0.001 0.000 2.933 39 T HA 0.333 4.677 4.350 -0.011 0.000 0.306 39 T C 1.443 176.052 174.700 -0.152 0.000 1.045 39 T CA 0.324 62.391 62.100 -0.055 0.000 1.143 39 T CB 0.659 69.497 68.868 -0.049 0.000 1.003 39 T HN 0.882 nan 8.240 nan 0.000 0.540 40 G N 2.378 111.102 108.800 -0.126 0.000 2.302 40 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.263 40 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.263 40 G C 0.744 175.562 174.900 -0.138 0.000 0.995 40 G CA 0.625 45.622 45.100 -0.171 0.000 0.622 40 G HN 0.858 nan 8.290 nan 0.000 0.538 41 H N 0.706 119.772 119.070 -0.006 0.000 2.575 41 H HA 0.344 4.894 4.556 -0.010 0.000 0.267 41 H C 2.308 177.633 175.328 -0.004 0.000 0.966 41 H CA 1.214 57.265 56.048 0.005 0.000 1.165 41 H CB 0.084 29.857 29.762 0.020 0.000 1.433 41 H HN 1.097 nan 8.280 nan 0.000 0.544 42 G N 1.407 110.253 108.800 0.077 0.000 3.581 42 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.336 42 G HA3 -0.330 3.624 3.960 -0.011 0.000 0.336 42 G C -0.163 174.734 174.900 -0.005 0.000 1.259 42 G CA 0.701 45.798 45.100 -0.004 0.000 1.001 42 G HN 0.363 nan 8.290 nan 0.000 0.662 43 L N 0.114 121.352 121.223 0.025 0.000 2.849 43 L HA 0.581 4.914 4.340 -0.011 0.000 0.256 43 L C -0.178 176.789 176.870 0.162 0.000 0.951 43 L CA -0.289 54.573 54.840 0.037 0.000 1.003 43 L CB 1.587 43.536 42.059 -0.183 0.000 1.408 43 L HN 0.671 nan 8.230 nan 0.000 0.463 44 R N 2.474 123.111 120.500 0.229 0.000 2.598 44 R HA 0.727 5.060 4.340 -0.011 0.000 0.279 44 R C -1.196 175.309 176.300 0.341 0.000 0.984 44 R CA -1.119 55.119 56.100 0.230 0.000 0.999 44 R CB 1.966 32.316 30.300 0.082 0.000 1.114 44 R HN 0.415 nan 8.270 nan 0.000 0.493 45 L N 2.924 124.274 121.223 0.211 0.000 2.275 45 L HA 0.311 4.645 4.340 -0.011 0.000 0.288 45 L C 0.260 177.128 176.870 -0.004 0.000 1.046 45 L CA 0.396 55.244 54.840 0.013 0.000 0.805 45 L CB 1.161 43.184 42.059 -0.061 0.000 1.193 45 L HN 0.714 nan 8.230 nan 0.000 0.426 46 I N 3.159 123.710 120.570 -0.031 0.000 2.947 46 I HA 0.162 4.325 4.170 -0.011 0.000 0.263 46 I C -0.026 175.949 176.117 -0.236 0.000 1.130 46 I CA 0.009 61.212 61.300 -0.162 0.000 1.448 46 I CB 0.110 37.936 38.000 -0.290 0.000 1.222 46 I HN 0.485 nan 8.210 nan 0.000 0.453 47 H N -0.792 118.381 119.070 0.170 0.000 3.079 47 H HA 0.387 4.941 4.556 -0.003 0.000 0.356 47 H C -1.563 174.012 175.328 0.411 0.000 1.221 47 H CA -0.697 55.502 56.048 0.252 0.000 1.185 47 H CB 2.030 31.911 29.762 0.199 0.000 1.882 47 H HN -0.040 nan 8.280 nan 0.000 0.543 48 Y N -0.737 119.646 120.300 0.139 0.000 2.698 48 Y HA 0.741 5.292 4.550 0.001 0.000 0.332 48 Y C -0.570 175.004 175.900 -0.543 0.000 1.119 48 Y CA -1.381 56.562 58.100 -0.263 0.000 1.109 48 Y CB 1.397 39.624 38.460 -0.388 0.000 1.308 48 Y HN 0.452 nan 8.280 nan 0.000 0.499 49 S N -0.408 114.751 115.700 -0.902 0.000 2.566 49 S HA 0.396 4.859 4.470 -0.011 0.000 0.273 49 S C -1.623 172.614 174.600 -0.605 0.000 1.157 49 S CA -0.667 57.035 58.200 -0.831 0.000 0.938 49 S CB 0.260 62.886 63.200 -0.956 0.000 1.087 49 S HN 0.607 nan 8.310 nan 0.000 0.474 50 Y N 3.114 123.229 120.300 -0.308 0.000 2.462 50 Y HA 0.528 5.067 4.550 -0.019 0.000 0.293 50 Y C 1.445 177.258 175.900 -0.146 0.000 1.195 50 Y CA 0.319 58.307 58.100 -0.186 0.000 1.276 50 Y CB 0.167 38.563 38.460 -0.108 0.000 1.082 50 Y HN 0.932 nan 8.280 nan 0.000 0.514 51 G N -0.966 107.806 108.800 -0.047 0.000 2.325 51 G HA2 0.455 4.409 3.960 -0.011 0.000 0.297 51 G HA3 0.455 4.409 3.960 -0.011 0.000 0.297 51 G C -1.436 173.432 174.900 -0.053 0.000 1.448 51 G CA -0.693 44.389 45.100 -0.030 0.000 0.838 51 G HN 0.200 nan 8.290 nan 0.000 0.579 52 A N -0.453 122.351 122.820 -0.026 0.000 2.548 52 A HA 0.583 4.896 4.320 -0.011 0.000 0.247 52 A C 1.715 179.289 177.584 -0.017 0.000 1.067 52 A CA 2.051 54.079 52.037 -0.015 0.000 0.757 52 A CB -0.320 18.678 19.000 -0.003 0.000 0.996 52 A HN 2.889 nan 8.150 nan 0.000 0.504 53 G N 1.180 109.971 108.800 -0.014 0.000 2.308 53 G HA2 -0.193 3.761 3.960 -0.011 0.000 0.221 53 G HA3 -0.193 3.761 3.960 -0.011 0.000 0.221 53 G C 0.834 175.712 174.900 -0.035 0.000 1.032 53 G CA 0.729 45.818 45.100 -0.018 0.000 0.623 53 G HN 1.884 nan 8.290 nan 0.000 0.506 54 S N -0.191 115.474 115.700 -0.058 0.000 2.693 54 S HA 0.742 5.205 4.470 -0.011 0.000 0.276 54 S C -0.118 174.390 174.600 -0.152 0.000 1.192 54 S CA 1.184 59.328 58.200 -0.092 0.000 0.994 54 S CB 1.890 65.046 63.200 -0.073 0.000 1.012 54 S HN 1.715 nan 8.310 nan 0.000 0.550 55 T N 1.450 115.876 114.554 -0.214 0.000 3.559 55 T HA 0.401 4.744 4.350 -0.011 0.000 0.391 55 T C -2.142 172.374 174.700 -0.307 0.000 1.522 55 T CA -0.501 61.467 62.100 -0.219 0.000 1.159 55 T CB 1.248 70.058 68.868 -0.098 0.000 1.384 55 T HN 0.638 nan 8.240 nan 0.000 0.475 56 E N 2.325 122.248 120.200 -0.462 0.000 2.314 56 E HA 0.523 4.866 4.350 -0.011 0.000 0.272 56 E C -0.905 175.648 176.600 -0.078 0.000 0.884 56 E CA -0.833 55.281 56.400 -0.476 0.000 0.753 56 E CB 1.675 30.671 29.700 -1.174 0.000 1.213 56 E HN 0.590 nan 8.360 nan 0.000 0.432 57 K N 1.304 121.793 120.400 0.147 0.000 2.448 57 K HA 0.316 4.630 4.320 -0.011 0.000 0.278 57 K C 0.419 177.200 176.600 0.301 0.000 1.009 57 K CA 0.284 56.745 56.287 0.290 0.000 0.995 57 K CB 0.865 33.473 32.500 0.180 0.000 0.917 57 K HN 0.617 nan 8.250 nan 0.000 0.481 58 G N 1.435 110.358 108.800 0.205 0.000 3.227 58 G HA2 0.000 3.954 3.960 -0.011 0.000 0.171 58 G HA3 0.000 3.954 3.960 -0.011 0.000 0.171 58 G C 0.134 175.073 174.900 0.065 0.000 1.463 58 G CA -0.155 45.047 45.100 0.169 0.000 1.016 58 G HN 0.597 nan 8.290 nan 0.000 0.594 59 D N -0.282 120.134 120.400 0.027 0.000 2.338 59 D HA 0.046 4.680 4.640 -0.011 0.000 0.208 59 D C 1.099 177.408 176.300 0.016 0.000 0.997 59 D CA 0.676 54.693 54.000 0.027 0.000 0.880 59 D CB 0.650 41.467 40.800 0.028 0.000 0.980 59 D HN 0.350 nan 8.370 nan 0.000 0.509 60 I N -1.468 119.102 120.570 0.000 0.000 2.954 60 I HA 0.296 4.460 4.170 -0.011 0.000 0.312 60 I C -2.362 173.755 176.117 0.000 0.000 1.391 60 I CA -1.591 59.719 61.300 0.015 0.000 0.906 60 I CB 1.683 39.704 38.000 0.036 0.000 2.079 60 I HN -0.331 nan 8.210 nan 0.000 0.618 61 P HA 0.063 nan 4.420 nan 0.000 0.240 61 P C -0.306 177.055 177.300 0.103 0.000 1.190 61 P CA 0.234 63.213 63.100 -0.201 0.000 0.781 61 P CB -0.029 31.513 31.700 -0.263 0.000 0.931 62 D N 0.680 121.140 120.400 0.101 0.000 2.493 62 D HA 0.318 4.951 4.640 -0.011 0.000 0.240 62 D C 1.594 177.869 176.300 -0.041 0.000 1.142 62 D CA 1.196 55.230 54.000 0.057 0.000 0.872 62 D CB -0.447 40.369 40.800 0.027 0.000 1.173 62 D HN 0.180 nan 8.370 nan 0.000 0.467 63 G N 0.729 109.455 108.800 -0.123 0.000 2.199 63 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.254 63 G HA3 -0.262 3.692 3.960 -0.011 0.000 0.254 63 G C -0.303 174.323 174.900 -0.457 0.000 0.982 63 G CA -0.114 44.786 45.100 -0.333 0.000 0.632 63 G HN 0.491 nan 8.290 nan 0.000 0.529 64 Y N -0.031 120.290 120.300 0.035 0.000 2.545 64 Y HA 0.751 5.293 4.550 -0.014 0.000 0.348 64 Y C 0.511 176.505 175.900 0.158 0.000 1.002 64 Y CA -1.045 57.083 58.100 0.046 0.000 1.039 64 Y CB 1.665 40.147 38.460 0.035 0.000 1.271 64 Y HN 0.041 nan 8.280 nan 0.000 0.467 65 K N 0.946 121.433 120.400 0.144 0.000 2.316 65 K HA 0.965 5.278 4.320 -0.011 0.000 0.234 65 K C -1.115 175.375 176.600 -0.185 0.000 1.054 65 K CA -1.170 55.078 56.287 -0.066 0.000 0.879 65 K CB 2.256 34.707 32.500 -0.082 0.000 1.252 65 K HN 0.741 nan 8.250 nan 0.000 0.471 66 A N 0.064 122.714 122.820 -0.284 0.000 2.602 66 A HA 0.704 5.017 4.320 -0.011 0.000 0.290 66 A C -1.588 175.928 177.584 -0.114 0.000 1.114 66 A CA -0.577 51.306 52.037 -0.258 0.000 0.683 66 A CB 1.916 20.779 19.000 -0.227 0.000 1.281 66 A HN 0.441 nan 8.150 nan 0.000 0.416 67 S N 0.095 115.781 115.700 -0.023 0.000 2.605 67 S HA 0.496 4.960 4.470 -0.011 0.000 0.279 67 S C -1.529 173.207 174.600 0.226 0.000 1.166 67 S CA -0.595 57.646 58.200 0.069 0.000 0.975 67 S CB 1.056 64.244 63.200 -0.020 0.000 1.111 67 S HN 0.637 nan 8.310 nan 0.000 0.465 68 R N 4.735 125.363 120.500 0.212 0.000 3.171 68 R HA 0.351 4.685 4.340 -0.011 0.000 0.241 68 R C -2.037 174.312 176.300 0.082 0.000 1.421 68 R CA -2.274 53.932 56.100 0.177 0.000 1.444 68 R CB 0.231 30.565 30.300 0.056 0.000 1.247 68 R HN 0.541 nan 8.270 nan 0.000 0.636 69 P HA -0.084 nan 4.420 nan 0.000 0.217 69 P C -0.147 177.173 177.300 0.033 0.000 1.150 69 P CA 1.013 64.139 63.100 0.042 0.000 0.832 69 P CB 0.455 32.178 31.700 0.039 0.000 0.787 70 S N -2.936 112.790 115.700 0.042 0.000 2.705 70 S HA 0.339 4.803 4.470 -0.011 0.000 0.280 70 S C 0.633 175.247 174.600 0.024 0.000 1.174 70 S CA -0.687 57.529 58.200 0.026 0.000 0.823 70 S CB 1.376 64.590 63.200 0.024 0.000 1.162 70 S HN -0.208 nan 8.310 nan 0.000 0.487 71 Q N 0.410 120.216 119.800 0.011 0.000 2.224 71 Q HA -0.016 4.317 4.340 -0.011 0.000 0.203 71 Q C 1.292 177.296 176.000 0.006 0.000 0.970 71 Q CA 1.950 57.754 55.803 0.002 0.000 0.865 71 Q CB -0.272 28.463 28.738 -0.005 0.000 0.922 71 Q HN 0.779 nan 8.270 nan 0.000 0.445 72 E N -0.314 119.895 120.200 0.014 0.000 2.086 72 E HA -0.065 4.279 4.350 -0.011 0.000 0.190 72 E C 0.188 176.824 176.600 0.061 0.000 0.975 72 E CA 0.535 56.946 56.400 0.019 0.000 0.813 72 E CB 0.055 29.763 29.700 0.013 0.000 0.768 72 E HN 0.206 nan 8.360 nan 0.000 0.457 73 Q N 0.317 120.167 119.800 0.083 0.000 2.274 73 Q HA 0.327 4.660 4.340 -0.011 0.000 0.256 73 Q C -1.568 174.577 176.000 0.241 0.000 0.927 73 Q CA -0.360 55.524 55.803 0.136 0.000 0.939 73 Q CB 0.517 29.314 28.738 0.098 0.000 1.201 73 Q HN 0.058 nan 8.270 nan 0.000 0.426 74 F N 3.524 123.531 119.950 0.094 0.000 2.579 74 F HA 0.591 5.107 4.527 -0.018 0.000 0.325 74 F C -1.418 174.590 175.800 0.347 0.000 1.162 74 F CA -0.699 57.385 58.000 0.141 0.000 0.946 74 F CB 1.416 40.477 39.000 0.102 0.000 1.211 74 F HN 0.635 nan 8.300 nan 0.000 0.447 75 S N 5.693 121.307 115.700 -0.144 0.000 2.600 75 S HA 0.849 5.313 4.470 -0.011 0.000 0.300 75 S C -1.385 172.828 174.600 -0.646 0.000 1.087 75 S CA -0.848 57.238 58.200 -0.190 0.000 0.965 75 S CB 2.523 65.656 63.200 -0.111 0.000 1.089 75 S HN 0.733 nan 8.310 nan 0.000 0.496 76 L N 1.292 121.926 121.223 -0.982 0.000 2.334 76 L HA 0.785 5.118 4.340 -0.011 0.000 0.273 76 L C -1.660 174.870 176.870 -0.566 0.000 1.013 76 L CA -0.648 53.614 54.840 -0.962 0.000 0.816 76 L CB 1.278 42.433 42.059 -1.506 0.000 1.278 76 L HN 0.783 nan 8.230 nan 0.000 0.431 77 I N 4.299 124.675 120.570 -0.323 0.000 2.619 77 I HA 0.398 4.561 4.170 -0.011 0.000 0.292 77 I C -1.345 174.711 176.117 -0.101 0.000 1.100 77 I CA -0.292 60.884 61.300 -0.207 0.000 1.043 77 I CB 2.008 39.916 38.000 -0.154 0.000 1.239 77 I HN 0.280 nan 8.210 nan 0.000 0.420 78 L N 5.621 126.770 121.223 -0.123 0.000 2.294 78 L HA 0.425 4.759 4.340 -0.011 0.000 0.283 78 L C 1.170 177.966 176.870 -0.123 0.000 1.015 78 L CA -0.069 54.688 54.840 -0.138 0.000 0.831 78 L CB 1.050 43.022 42.059 -0.145 0.000 1.217 78 L HN 0.596 nan 8.230 nan 0.000 0.420 79 E N 0.752 120.882 120.200 -0.118 0.000 2.085 79 E HA -0.133 4.211 4.350 -0.011 0.000 0.194 79 E C 0.469 177.020 176.600 -0.082 0.000 0.994 79 E CA 1.172 57.519 56.400 -0.088 0.000 0.801 79 E CB 0.071 29.724 29.700 -0.078 0.000 0.743 79 E HN 0.388 nan 8.360 nan 0.000 0.453 80 S N -0.096 115.548 115.700 -0.094 0.000 2.571 80 S HA 0.522 4.985 4.470 -0.011 0.000 0.238 80 S C -0.661 173.887 174.600 -0.086 0.000 1.153 80 S CA -0.549 57.605 58.200 -0.076 0.000 1.141 80 S CB 0.733 63.895 63.200 -0.063 0.000 1.133 80 S HN 0.318 nan 8.310 nan 0.000 0.464 81 A N 3.160 125.936 122.820 -0.074 0.000 2.520 81 A HA 0.570 4.883 4.320 -0.011 0.000 0.235 81 A C 0.605 178.158 177.584 -0.051 0.000 1.065 81 A CA 0.231 52.228 52.037 -0.067 0.000 0.764 81 A CB 0.295 19.268 19.000 -0.046 0.000 1.002 81 A HN 0.838 nan 8.150 nan 0.000 0.502 82 T N 1.715 116.244 114.554 -0.042 0.000 2.909 82 T HA 0.552 4.896 4.350 -0.011 0.000 0.299 82 T C -2.175 172.527 174.700 0.003 0.000 1.073 82 T CA -1.361 60.723 62.100 -0.026 0.000 0.999 82 T CB 1.627 70.469 68.868 -0.043 0.000 1.098 82 T HN 0.283 nan 8.240 nan 0.000 0.477 83 P HA -0.155 nan 4.420 nan 0.000 0.218 83 P C 1.544 178.867 177.300 0.038 0.000 1.152 83 P CA 1.468 64.582 63.100 0.024 0.000 0.857 83 P CB 0.085 31.794 31.700 0.017 0.000 0.787 84 S N -0.579 115.141 115.700 0.034 0.000 2.402 84 S HA -0.251 4.212 4.470 -0.011 0.000 0.233 84 S C 1.748 176.398 174.600 0.083 0.000 1.030 84 S CA 1.288 59.517 58.200 0.048 0.000 1.003 84 S CB -1.037 62.180 63.200 0.028 0.000 0.813 84 S HN 0.410 nan 8.310 nan 0.000 0.477 85 Q N 0.794 120.650 119.800 0.093 0.000 2.444 85 Q HA 0.105 4.438 4.340 -0.011 0.000 0.206 85 Q C -0.170 175.982 176.000 0.254 0.000 0.948 85 Q CA 0.249 56.170 55.803 0.197 0.000 0.946 85 Q CB -0.105 28.705 28.738 0.120 0.000 1.027 85 Q HN 0.343 nan 8.270 nan 0.000 0.513 86 T N 0.966 115.607 114.554 0.144 0.000 2.761 86 T HA 0.206 4.549 4.350 -0.011 0.000 0.287 86 T C -0.105 174.634 174.700 0.066 0.000 0.931 86 T CA 0.067 62.235 62.100 0.114 0.000 1.164 86 T CB 0.480 69.389 68.868 0.068 0.000 0.876 86 T HN 0.129 nan 8.240 nan 0.000 0.534 87 S N 2.848 118.554 115.700 0.010 0.000 2.815 87 S HA 0.637 5.101 4.470 -0.011 0.000 0.296 87 S C -1.708 172.751 174.600 -0.234 0.000 1.224 87 S CA -0.718 57.388 58.200 -0.157 0.000 0.938 87 S CB 0.818 63.829 63.200 -0.315 0.000 1.285 87 S HN 0.349 nan 8.310 nan 0.000 0.549 88 V N 1.853 121.572 119.914 -0.325 0.000 2.540 88 V HA 0.606 4.719 4.120 -0.011 0.000 0.302 88 V C -1.672 174.194 176.094 -0.379 0.000 1.035 88 V CA -0.399 61.756 62.300 -0.240 0.000 0.873 88 V CB 1.183 32.964 31.823 -0.070 0.000 0.992 88 V HN 0.784 nan 8.190 nan 0.000 0.428 89 Y N 3.698 123.912 120.300 -0.142 0.000 2.376 89 Y HA 0.709 5.254 4.550 -0.009 0.000 0.340 89 Y C -0.589 175.270 175.900 -0.068 0.000 0.965 89 Y CA -0.591 57.570 58.100 0.102 0.000 1.078 89 Y CB 2.078 40.680 38.460 0.236 0.000 1.193 89 Y HN 0.520 nan 8.280 nan 0.000 0.452 90 F N 2.551 122.824 119.950 0.539 0.000 2.507 90 F HA 0.581 5.100 4.527 -0.012 0.000 0.325 90 F C -0.104 175.832 175.800 0.227 0.000 1.116 90 F CA -1.125 57.096 58.000 0.367 0.000 0.930 90 F CB 1.287 40.510 39.000 0.372 0.000 1.146 90 F HN 0.567 nan 8.300 nan 0.000 0.447 91 c N 1.465 119.978 118.600 -0.146 0.000 2.470 91 c HA 1.015 5.578 4.570 -0.011 0.000 0.341 91 c C -0.243 173.794 174.090 -0.088 0.000 1.190 91 c CA -0.568 55.487 56.329 -0.456 0.000 1.904 91 c CB 0.664 42.278 42.510 -1.493 0.000 2.354 91 c HN 1.086 nan 8.230 nan 0.000 0.509 92 A N 1.793 124.565 122.820 -0.080 0.000 2.479 92 A HA 0.947 5.261 4.320 -0.011 0.000 0.296 92 A C -0.264 177.388 177.584 0.112 0.000 1.121 92 A CA -0.071 51.855 52.037 -0.184 0.000 0.743 92 A CB 1.422 20.006 19.000 -0.693 0.000 1.323 92 A HN 2.034 nan 8.150 nan 0.000 0.415 93 S N -0.071 115.745 115.700 0.192 0.000 2.503 93 S HA 0.826 5.289 4.470 -0.011 0.000 0.301 93 S C -0.050 174.821 174.600 0.452 0.000 1.087 93 S CA -0.053 58.353 58.200 0.343 0.000 1.042 93 S CB 1.544 64.932 63.200 0.314 0.000 1.043 93 S HN 1.800 nan 8.310 nan 0.000 0.489 94 G N -0.113 108.915 108.800 0.380 0.000 2.481 94 G HA2 0.611 4.565 3.960 -0.011 0.000 0.315 94 G HA3 0.611 4.565 3.960 -0.011 0.000 0.315 94 G C 0.376 175.160 174.900 -0.194 0.000 1.231 94 G CA -0.571 44.616 45.100 0.145 0.000 0.968 94 G HN 1.026 nan 8.290 nan 0.000 0.482 95 G N -0.908 107.736 108.800 -0.259 0.000 2.724 95 G HA2 0.514 4.468 3.960 -0.011 0.000 0.205 95 G HA3 0.514 4.468 3.960 -0.011 0.000 0.205 95 G C 0.674 175.507 174.900 -0.111 0.000 1.112 95 G CA 1.060 45.925 45.100 -0.392 0.000 0.793 95 G HN 1.408 nan 8.290 nan 0.000 0.526 96 G N -0.736 108.032 108.800 -0.054 0.000 2.725 96 G HA2 0.365 4.318 3.960 -0.011 0.000 0.098 96 G HA3 0.365 4.318 3.960 -0.011 0.000 0.098 96 G C 0.782 175.671 174.900 -0.018 0.000 1.188 96 G CA 0.510 45.600 45.100 -0.016 0.000 1.237 96 G HN 0.667 nan 8.290 nan 0.000 0.596 97 G N 0.541 109.324 108.800 -0.027 0.000 3.079 97 G HA2 0.394 4.348 3.960 -0.011 0.000 0.205 97 G HA3 0.394 4.348 3.960 -0.011 0.000 0.205 97 G C 0.119 174.967 174.900 -0.087 0.000 1.203 97 G CA 1.536 46.608 45.100 -0.046 0.000 0.929 97 G HN 0.697 nan 8.290 nan 0.000 0.498 98 T N -0.132 114.348 114.554 -0.125 0.000 2.952 98 T HA 0.544 4.888 4.350 -0.011 0.000 0.305 98 T C -0.560 173.942 174.700 -0.329 0.000 1.064 98 T CA -0.497 61.463 62.100 -0.233 0.000 1.008 98 T CB 2.242 70.953 68.868 -0.262 0.000 1.078 98 T HN -0.022 nan 8.240 nan 0.000 0.459 99 L N 2.371 123.340 121.223 -0.423 0.000 2.330 99 L HA 0.632 4.966 4.340 -0.011 0.000 0.271 99 L C -1.311 175.220 176.870 -0.565 0.000 1.013 99 L CA -1.110 53.474 54.840 -0.427 0.000 0.816 99 L CB 1.489 43.319 42.059 -0.382 0.000 1.287 99 L HN 0.699 nan 8.230 nan 0.000 0.435 100 Y N 1.340 121.600 120.300 -0.066 0.000 2.426 100 Y HA 0.432 4.974 4.550 -0.012 0.000 0.325 100 Y C -0.432 175.503 175.900 0.058 0.000 0.989 100 Y CA -0.641 57.501 58.100 0.070 0.000 1.284 100 Y CB 0.850 39.379 38.460 0.116 0.000 1.104 100 Y HN 0.227 nan 8.280 nan 0.000 0.481 101 F N 1.038 121.061 119.950 0.120 0.000 2.370 101 F HA 0.689 5.211 4.527 -0.008 0.000 0.319 101 F C 1.149 177.031 175.800 0.136 0.000 1.129 101 F CA -0.738 57.327 58.000 0.108 0.000 1.109 101 F CB 0.775 39.788 39.000 0.022 0.000 1.262 101 F HN 0.485 nan 8.300 nan 0.000 0.534 102 G N -0.498 108.536 108.800 0.389 0.000 2.521 102 G HA2 0.498 4.452 3.960 -0.011 0.000 0.323 102 G HA3 0.498 4.452 3.960 -0.011 0.000 0.323 102 G C 0.359 175.469 174.900 0.351 0.000 1.211 102 G CA -0.341 44.925 45.100 0.275 0.000 0.979 102 G HN 0.837 nan 8.290 nan 0.000 0.490 103 A N -1.116 121.844 122.820 0.232 0.000 2.066 103 A HA 0.511 4.824 4.320 -0.011 0.000 0.218 103 A C 1.507 179.231 177.584 0.233 0.000 1.157 103 A CA 1.743 53.912 52.037 0.220 0.000 0.670 103 A CB -0.841 18.238 19.000 0.131 0.000 0.804 103 A HN 2.554 nan 8.150 nan 0.000 0.453 104 G N -3.191 105.655 108.800 0.077 0.000 2.570 104 G HA2 0.258 4.212 3.960 -0.011 0.000 0.686 104 G HA3 0.258 4.212 3.960 -0.011 0.000 0.686 104 G C -0.597 174.191 174.900 -0.187 0.000 1.257 104 G CA -0.392 44.493 45.100 -0.358 0.000 0.846 104 G HN 0.748 nan 8.290 nan 0.000 0.627 105 T N 0.764 115.184 114.554 -0.224 0.000 3.031 105 T HA 0.573 4.916 4.350 -0.011 0.000 0.305 105 T C 0.100 174.809 174.700 0.015 0.000 0.985 105 T CA -0.647 61.456 62.100 0.005 0.000 1.008 105 T CB 1.609 70.573 68.868 0.162 0.000 1.005 105 T HN 0.737 nan 8.240 nan 0.000 0.444 106 R N 2.757 123.271 120.500 0.024 0.000 2.368 106 R HA 0.744 5.077 4.340 -0.011 0.000 0.302 106 R C -1.288 175.063 176.300 0.084 0.000 1.002 106 R CA -0.750 55.372 56.100 0.036 0.000 0.929 106 R CB 0.685 30.996 30.300 0.019 0.000 1.073 106 R HN 0.477 nan 8.270 nan 0.000 0.464 107 L N 2.114 123.408 121.223 0.118 0.000 2.408 107 L HA 0.483 4.816 4.340 -0.011 0.000 0.268 107 L C -1.450 175.479 176.870 0.098 0.000 0.986 107 L CA -0.052 54.865 54.840 0.128 0.000 0.820 107 L CB 2.605 44.799 42.059 0.225 0.000 1.303 107 L HN 0.579 nan 8.230 nan 0.000 0.411 108 S N 3.537 119.277 115.700 0.067 0.000 2.498 108 S HA 0.675 5.138 4.470 -0.011 0.000 0.317 108 S C -0.866 173.759 174.600 0.042 0.000 1.090 108 S CA -0.586 57.644 58.200 0.050 0.000 1.089 108 S CB 1.621 64.842 63.200 0.035 0.000 0.997 108 S HN 0.383 nan 8.310 nan 0.000 0.470 109 V N 5.234 125.174 119.914 0.043 0.000 2.334 109 V HA 0.345 4.458 4.120 -0.011 0.000 0.281 109 V C 0.112 176.218 176.094 0.020 0.000 1.016 109 V CA -0.556 61.761 62.300 0.029 0.000 0.832 109 V CB 0.644 32.484 31.823 0.029 0.000 0.999 109 V HN 0.778 nan 8.190 nan 0.000 0.439 110 L N 0.000 121.231 121.223 0.013 0.000 2.949 110 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 110 L CA 0.000 54.846 54.840 0.010 0.000 0.813 110 L CB 0.000 42.064 42.059 0.008 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502