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 2apx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS HEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 0.000 177.635 177.584 0.086 0.000 1.274 2 A CA 0.000 52.163 52.037 0.209 0.000 0.836 2 A CB 0.000 19.080 19.000 0.134 0.000 0.831 3 A N -0.327 122.470 122.820 -0.038 0.000 2.167 3 A HA 0.469 4.789 4.320 -0.001 0.000 0.214 3 A C 0.675 178.064 177.584 -0.325 0.000 1.151 3 A CA 1.290 53.121 52.037 -0.343 0.000 0.735 3 A CB 0.099 18.646 19.000 -0.756 0.000 0.802 3 A HN 1.085 nan 8.150 nan 0.000 0.467 4 V N 0.223 120.058 119.914 -0.132 0.000 2.483 4 V HA 0.435 4.555 4.120 -0.001 0.000 0.297 4 V C -0.567 175.575 176.094 0.080 0.000 1.027 4 V CA -0.380 61.912 62.300 -0.014 0.000 0.855 4 V CB 1.781 33.654 31.823 0.084 0.000 0.995 4 V HN 0.170 nan 8.190 nan 0.000 0.424 5 T N 5.119 119.704 114.554 0.052 0.000 2.812 5 T HA 0.468 4.818 4.350 -0.001 0.000 0.282 5 T C -0.589 174.163 174.700 0.087 0.000 0.990 5 T CA -0.470 61.674 62.100 0.073 0.000 0.960 5 T CB 1.357 70.257 68.868 0.053 0.000 0.948 5 T HN 0.674 nan 8.240 nan 0.000 0.438 6 Q N 1.807 121.673 119.800 0.110 0.000 2.256 6 Q HA 0.676 5.016 4.340 -0.001 0.000 0.257 6 Q C -0.465 175.619 176.000 0.140 0.000 0.936 6 Q CA -0.846 55.053 55.803 0.161 0.000 0.903 6 Q CB 1.764 30.620 28.738 0.197 0.000 1.263 6 Q HN 0.734 nan 8.270 nan 0.000 0.440 7 S N 1.426 117.217 115.700 0.152 0.000 2.575 7 S HA 0.648 5.118 4.470 -0.001 0.000 0.278 7 S C -2.770 171.876 174.600 0.077 0.000 1.139 7 S CA -1.475 56.782 58.200 0.096 0.000 0.954 7 S CB 1.921 65.163 63.200 0.071 0.000 1.054 7 S HN 0.318 nan 8.310 nan 0.000 0.483 8 P HA 0.362 nan 4.420 nan 0.000 0.274 8 P C 0.241 177.573 177.300 0.053 0.000 1.246 8 P CA -0.564 62.558 63.100 0.037 0.000 0.795 8 P CB 0.714 32.421 31.700 0.012 0.000 1.006 9 R N 0.173 120.700 120.500 0.046 0.000 2.153 9 R HA 0.169 4.509 4.340 -0.001 0.000 0.218 9 R C 0.523 176.843 176.300 0.032 0.000 1.072 9 R CA 0.804 56.931 56.100 0.045 0.000 0.990 9 R CB -0.285 30.040 30.300 0.042 0.000 0.889 9 R HN 0.594 nan 8.270 nan 0.000 0.452 10 N N 0.557 119.273 118.700 0.026 0.000 2.262 10 N HA 0.231 4.971 4.740 -0.001 0.000 0.295 10 N C -1.246 174.271 175.510 0.012 0.000 1.161 10 N CA -0.634 52.429 53.050 0.022 0.000 0.767 10 N CB 2.700 41.199 38.487 0.021 0.000 1.499 10 N HN -0.254 nan 8.380 nan 0.000 0.476 11 K N 0.874 121.280 120.400 0.010 0.000 2.553 11 K HA 0.376 4.696 4.320 -0.001 0.000 0.250 11 K C -1.912 174.689 176.600 0.001 0.000 0.953 11 K CA -0.467 55.816 56.287 -0.007 0.000 0.800 11 K CB 1.492 33.971 32.500 -0.035 0.000 1.243 11 K HN 0.238 nan 8.250 nan 0.000 0.435 12 V N 3.549 123.461 119.914 -0.002 0.000 2.357 12 V HA 0.822 4.942 4.120 -0.001 0.000 0.284 12 V C -0.307 175.782 176.094 -0.009 0.000 1.018 12 V CA -0.589 61.711 62.300 0.001 0.000 0.841 12 V CB 0.989 32.814 31.823 0.003 0.000 0.991 12 V HN 0.896 nan 8.190 nan 0.000 0.437 13 A N 4.779 127.593 122.820 -0.010 0.000 2.356 13 A HA 0.900 5.220 4.320 -0.001 0.000 0.323 13 A C -0.679 176.896 177.584 -0.015 0.000 1.119 13 A CA -0.622 51.403 52.037 -0.021 0.000 0.790 13 A CB 1.780 20.759 19.000 -0.035 0.000 1.273 13 A HN 0.566 nan 8.150 nan 0.000 0.452 14 V N 1.270 121.172 119.914 -0.020 0.000 2.481 14 V HA 0.286 4.406 4.120 -0.001 0.000 0.286 14 V C 0.703 176.783 176.094 -0.022 0.000 1.042 14 V CA -0.369 61.921 62.300 -0.017 0.000 0.928 14 V CB 1.493 33.307 31.823 -0.016 0.000 0.986 14 V HN 0.980 nan 8.190 nan 0.000 0.462 15 T N 4.317 118.860 114.554 -0.019 0.000 2.819 15 T HA 0.281 4.630 4.350 -0.001 0.000 0.282 15 T C 1.238 175.920 174.700 -0.030 0.000 1.013 15 T CA 1.487 63.572 62.100 -0.024 0.000 1.159 15 T CB -0.029 68.828 68.868 -0.019 0.000 1.007 15 T HN 1.439 nan 8.240 nan 0.000 0.514 16 G N 3.214 111.990 108.800 -0.039 0.000 2.254 16 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.225 16 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.225 16 G C -0.027 174.845 174.900 -0.046 0.000 1.003 16 G CA -0.168 44.907 45.100 -0.042 0.000 0.622 16 G HN 0.697 nan 8.290 nan 0.000 0.507 17 E N 1.117 121.290 120.200 -0.046 0.000 2.392 17 E HA 0.348 4.698 4.350 -0.001 0.000 0.264 17 E C 0.417 176.978 176.600 -0.065 0.000 1.024 17 E CA -0.150 56.220 56.400 -0.049 0.000 0.903 17 E CB 0.817 30.490 29.700 -0.044 0.000 0.963 17 E HN 0.356 nan 8.360 nan 0.000 0.432 18 K N 2.080 122.441 120.400 -0.066 0.000 2.322 18 K HA 0.207 4.527 4.320 -0.001 0.000 0.283 18 K C -1.189 175.357 176.600 -0.090 0.000 1.042 18 K CA -0.294 55.945 56.287 -0.081 0.000 0.958 18 K CB 0.666 33.123 32.500 -0.072 0.000 0.984 18 K HN 0.190 nan 8.250 nan 0.000 0.473 19 V N 3.675 123.519 119.914 -0.118 0.000 2.531 19 V HA 0.266 4.386 4.120 -0.001 0.000 0.301 19 V C -0.690 175.299 176.094 -0.175 0.000 1.034 19 V CA -0.785 61.432 62.300 -0.138 0.000 0.865 19 V CB 2.005 33.734 31.823 -0.157 0.000 0.995 19 V HN 0.866 nan 8.190 nan 0.000 0.424 20 T N 6.548 121.005 114.554 -0.161 0.000 2.786 20 T HA 0.638 4.988 4.350 -0.001 0.000 0.283 20 T C -0.460 174.121 174.700 -0.199 0.000 0.992 20 T CA -0.318 61.670 62.100 -0.185 0.000 0.954 20 T CB 0.829 69.623 68.868 -0.123 0.000 0.934 20 T HN 0.356 nan 8.240 nan 0.000 0.440 21 L N 2.761 123.793 121.223 -0.317 0.000 2.307 21 L HA 0.660 5.000 4.340 -0.001 0.000 0.284 21 L C 0.458 177.282 176.870 -0.076 0.000 1.023 21 L CA -0.829 53.842 54.840 -0.282 0.000 0.810 21 L CB 1.694 43.371 42.059 -0.637 0.000 1.231 21 L HN 0.569 nan 8.230 nan 0.000 0.423 22 S N 2.386 118.173 115.700 0.145 0.000 2.475 22 S HA 0.481 4.950 4.470 -0.001 0.000 0.298 22 S C -0.821 174.015 174.600 0.392 0.000 1.119 22 S CA -0.539 57.803 58.200 0.236 0.000 1.085 22 S CB 1.523 64.795 63.200 0.121 0.000 1.028 22 S HN 0.739 nan 8.310 nan 0.000 0.489 23 c N 4.624 123.448 118.600 0.374 0.000 2.340 23 c HA 0.726 5.296 4.570 -0.001 0.000 0.323 23 c C -0.689 173.474 174.090 0.122 0.000 1.260 23 c CA -0.271 56.170 56.329 0.187 0.000 1.464 23 c CB 0.379 42.866 42.510 -0.037 0.000 2.156 23 c HN 0.999 nan 8.230 nan 0.000 0.476 24 Q N 3.566 123.409 119.800 0.072 0.000 2.340 24 Q HA 0.615 4.955 4.340 -0.001 0.000 0.268 24 Q C -0.833 175.166 176.000 -0.003 0.000 1.031 24 Q CA -0.043 55.786 55.803 0.043 0.000 0.804 24 Q CB 1.578 30.343 28.738 0.046 0.000 1.286 24 Q HN 0.862 nan 8.270 nan 0.000 0.448 25 Q N 0.265 120.046 119.800 -0.032 0.000 2.387 25 Q HA 0.651 4.991 4.340 -0.001 0.000 0.273 25 Q C -0.438 175.500 176.000 -0.104 0.000 1.089 25 Q CA -0.660 55.085 55.803 -0.097 0.000 0.824 25 Q CB 1.726 30.389 28.738 -0.125 0.000 1.367 25 Q HN 0.605 nan 8.270 nan 0.000 0.443 26 T N -2.185 112.272 114.554 -0.162 0.000 3.129 26 T HA 0.239 4.588 4.350 -0.001 0.000 0.267 26 T C 0.176 174.748 174.700 -0.212 0.000 1.018 26 T CA -0.058 61.957 62.100 -0.142 0.000 0.903 26 T CB -0.462 68.340 68.868 -0.111 0.000 1.067 26 T HN 0.700 nan 8.240 nan 0.000 0.549 27 N N 2.164 120.661 118.700 -0.338 0.000 2.446 27 N HA 0.039 4.779 4.740 -0.001 0.000 0.179 27 N C 0.736 176.005 175.510 -0.401 0.000 1.054 27 N CA 0.170 52.897 53.050 -0.538 0.000 0.905 27 N CB -0.125 37.724 38.487 -1.062 0.000 0.973 27 N HN 0.350 nan 8.380 nan 0.000 0.448 28 N N 0.442 119.045 118.700 -0.162 0.000 2.741 28 N HA -0.236 4.504 4.740 -0.001 0.000 0.251 28 N C -1.218 174.419 175.510 0.212 0.000 1.112 28 N CA 0.607 53.704 53.050 0.079 0.000 0.750 28 N CB -1.993 36.520 38.487 0.043 0.000 1.119 28 N HN 0.518 nan 8.380 nan 0.000 0.561 29 H N -0.274 118.810 119.070 0.023 0.000 2.732 29 H HA 0.147 4.702 4.556 -0.001 0.000 0.351 29 H C 1.240 176.494 175.328 -0.123 0.000 1.090 29 H CA -0.569 55.473 56.048 -0.011 0.000 1.431 29 H CB 0.685 30.420 29.762 -0.045 0.000 1.447 29 H HN 0.205 nan 8.280 nan 0.000 0.582 30 N N 1.710 120.479 118.700 0.115 0.000 2.188 30 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 30 N C -0.276 175.155 175.510 -0.131 0.000 1.018 30 N CA 1.009 54.078 53.050 0.031 0.000 0.858 30 N CB 0.021 38.576 38.487 0.112 0.000 0.989 30 N HN 0.610 nan 8.380 nan 0.000 0.426 31 N N 0.005 118.625 118.700 -0.133 0.000 2.443 31 N HA 0.430 5.169 4.740 -0.001 0.000 0.295 31 N C -0.549 174.646 175.510 -0.525 0.000 1.076 31 N CA -0.264 52.581 53.050 -0.342 0.000 0.919 31 N CB 1.692 39.995 38.487 -0.305 0.000 1.176 31 N HN -0.104 nan 8.380 nan 0.000 0.487 32 M N 1.726 120.809 119.600 -0.861 0.000 2.572 32 M HA 0.458 4.938 4.480 -0.001 0.000 0.299 32 M C -1.694 174.046 176.300 -0.934 0.000 1.205 32 M CA -0.669 54.183 55.300 -0.747 0.000 0.876 32 M CB 2.184 34.445 32.600 -0.564 0.000 1.728 32 M HN 0.491 nan 8.290 nan 0.000 0.458 33 Y N -0.719 119.569 120.300 -0.021 0.000 2.504 33 Y HA 0.460 5.009 4.550 -0.000 0.000 0.344 33 Y C -1.563 174.435 175.900 0.164 0.000 1.023 33 Y CA -0.670 57.504 58.100 0.123 0.000 1.020 33 Y CB 1.657 40.095 38.460 -0.037 0.000 1.282 33 Y HN 0.649 nan 8.280 nan 0.000 0.454 34 W N 2.789 124.309 121.300 0.367 0.000 2.600 34 W HA 0.636 5.295 4.660 -0.001 0.000 0.325 34 W C -1.420 175.119 176.519 0.033 0.000 1.034 34 W CA -0.621 56.854 57.345 0.216 0.000 1.226 34 W CB 1.322 30.811 29.460 0.048 0.000 1.379 34 W HN 0.405 nan 8.180 nan 0.000 0.466 35 Y N 1.811 122.453 120.300 0.570 0.000 2.549 35 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 35 Y C 0.085 176.188 175.900 0.338 0.000 1.053 35 Y CA -1.471 56.858 58.100 0.383 0.000 1.105 35 Y CB 1.908 40.584 38.460 0.359 0.000 1.258 35 Y HN 0.248 nan 8.280 nan 0.000 0.478 36 R N 1.867 122.534 120.500 0.278 0.000 2.562 36 R HA 0.411 4.751 4.340 -0.001 0.000 0.298 36 R C -1.418 174.920 176.300 0.064 0.000 0.961 36 R CA -0.694 55.374 56.100 -0.052 0.000 0.881 36 R CB 1.408 31.569 30.300 -0.230 0.000 1.159 36 R HN 0.842 nan 8.270 nan 0.000 0.450 37 Q N 4.086 123.918 119.800 0.053 0.000 2.464 37 Q HA 0.193 4.533 4.340 -0.001 0.000 0.256 37 Q C -1.257 174.782 176.000 0.064 0.000 1.020 37 Q CA -0.773 55.092 55.803 0.104 0.000 0.716 37 Q CB 1.227 30.082 28.738 0.195 0.000 1.230 37 Q HN 0.619 nan 8.270 nan 0.000 0.494 38 D N 2.360 122.805 120.400 0.075 0.000 2.362 38 D HA 0.069 4.708 4.640 -0.001 0.000 0.242 38 D C -0.186 176.215 176.300 0.168 0.000 1.132 38 D CA 0.215 54.288 54.000 0.120 0.000 0.907 38 D CB 1.176 42.062 40.800 0.143 0.000 1.195 38 D HN 0.453 nan 8.370 nan 0.000 0.429 39 T N 0.840 115.462 114.554 0.113 0.000 2.822 39 T HA 0.319 4.669 4.350 -0.001 0.000 0.288 39 T C 1.381 176.051 174.700 -0.050 0.000 0.991 39 T CA 0.739 62.864 62.100 0.042 0.000 1.176 39 T CB 0.359 69.245 68.868 0.029 0.000 0.951 39 T HN 0.641 nan 8.240 nan 0.000 0.526 40 G N 2.409 111.128 108.800 -0.136 0.000 2.176 40 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.253 40 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.253 40 G C 0.058 174.660 174.900 -0.497 0.000 0.979 40 G CA -0.084 44.825 45.100 -0.318 0.000 0.641 40 G HN 0.834 nan 8.290 nan 0.000 0.530 41 H N -0.197 118.859 119.070 -0.023 0.000 2.812 41 H HA 0.652 5.207 4.556 -0.000 0.000 0.355 41 H C 0.941 176.241 175.328 -0.046 0.000 1.207 41 H CA -0.100 55.933 56.048 -0.026 0.000 1.217 41 H CB 1.191 30.947 29.762 -0.010 0.000 1.874 41 H HN 0.353 nan 8.280 nan 0.000 0.581 42 G N -0.012 108.843 108.800 0.092 0.000 2.588 42 G HA2 0.388 4.348 3.960 -0.001 0.000 0.281 42 G HA3 0.388 4.348 3.960 -0.001 0.000 0.281 42 G C -0.296 174.605 174.900 0.002 0.000 1.236 42 G CA -0.726 44.368 45.100 -0.009 0.000 0.969 42 G HN 0.360 nan 8.290 nan 0.000 0.504 43 L N 0.628 121.806 121.223 -0.075 0.000 2.418 43 L HA 0.272 4.612 4.340 -0.001 0.000 0.274 43 L C 0.840 177.828 176.870 0.196 0.000 1.135 43 L CA 0.124 54.963 54.840 -0.002 0.000 0.870 43 L CB 0.378 42.246 42.059 -0.318 0.000 1.154 43 L HN 0.326 nan 8.230 nan 0.000 0.462 44 R N 3.251 123.906 120.500 0.258 0.000 2.346 44 R HA 0.432 4.771 4.340 -0.001 0.000 0.311 44 R C -0.795 175.663 176.300 0.264 0.000 0.983 44 R CA -1.148 55.085 56.100 0.221 0.000 0.880 44 R CB 1.852 32.207 30.300 0.092 0.000 1.100 44 R HN 0.344 nan 8.270 nan 0.000 0.453 45 L N 4.538 125.855 121.223 0.157 0.000 2.361 45 L HA 0.169 4.509 4.340 -0.001 0.000 0.278 45 L C 0.541 177.375 176.870 -0.060 0.000 1.113 45 L CA 0.597 55.376 54.840 -0.101 0.000 0.849 45 L CB 0.446 42.425 42.059 -0.133 0.000 1.155 45 L HN 0.704 nan 8.230 nan 0.000 0.452 46 I N 3.715 124.233 120.570 -0.087 0.000 2.522 46 I HA 0.105 4.275 4.170 -0.001 0.000 0.240 46 I C 0.398 176.338 176.117 -0.295 0.000 1.078 46 I CA 0.121 61.304 61.300 -0.195 0.000 1.422 46 I CB -0.084 37.737 38.000 -0.299 0.000 1.188 46 I HN 0.529 nan 8.210 nan 0.000 0.442 47 H N -1.210 117.950 119.070 0.149 0.000 2.985 47 H HA 0.460 5.016 4.556 -0.001 0.000 0.360 47 H C -1.542 174.039 175.328 0.422 0.000 1.221 47 H CA -0.558 55.615 56.048 0.209 0.000 1.121 47 H CB 2.309 32.171 29.762 0.166 0.000 1.854 47 H HN 0.023 nan 8.280 nan 0.000 0.551 48 Y N -1.390 119.083 120.300 0.289 0.000 2.818 48 Y HA 0.667 5.217 4.550 -0.000 0.000 0.322 48 Y C -0.804 174.838 175.900 -0.429 0.000 1.323 48 Y CA -1.186 56.851 58.100 -0.105 0.000 1.090 48 Y CB 1.434 39.735 38.460 -0.266 0.000 1.328 48 Y HN 0.485 nan 8.280 nan 0.000 0.482 49 S N -0.588 114.641 115.700 -0.784 0.000 2.562 49 S HA 0.409 4.878 4.470 -0.001 0.000 0.274 49 S C -1.568 172.692 174.600 -0.566 0.000 1.160 49 S CA -0.568 57.185 58.200 -0.745 0.000 0.933 49 S CB 0.452 63.082 63.200 -0.950 0.000 1.100 49 S HN 0.628 nan 8.310 nan 0.000 0.468 50 Y N 3.039 123.210 120.300 -0.215 0.000 2.466 50 Y HA 0.500 5.050 4.550 -0.001 0.000 0.272 50 Y C 1.508 177.333 175.900 -0.125 0.000 1.169 50 Y CA 0.492 58.512 58.100 -0.132 0.000 1.285 50 Y CB 0.467 38.902 38.460 -0.041 0.000 1.078 50 Y HN 0.975 nan 8.280 nan 0.000 0.523 51 G N -1.312 107.469 108.800 -0.033 0.000 2.336 51 G HA2 0.164 4.123 3.960 -0.001 0.000 0.300 51 G HA3 0.164 4.123 3.960 -0.001 0.000 0.300 51 G C -1.551 173.336 174.900 -0.022 0.000 1.375 51 G CA -0.804 44.287 45.100 -0.015 0.000 0.885 51 G HN -0.113 nan 8.290 nan 0.000 0.599 52 V N 1.123 121.058 119.914 0.036 0.000 2.625 52 V HA 0.337 4.457 4.120 -0.001 0.000 0.305 52 V C 1.779 177.888 176.094 0.026 0.000 1.055 52 V CA 2.918 65.241 62.300 0.039 0.000 1.209 52 V CB 0.632 32.500 31.823 0.074 0.000 0.877 52 V HN 2.932 nan 8.190 nan 0.000 0.489 53 G N 4.056 112.869 108.800 0.021 0.000 2.234 53 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 53 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 53 G C 0.403 175.306 174.900 0.005 0.000 0.987 53 G CA 0.455 45.565 45.100 0.017 0.000 0.625 53 G HN 1.149 nan 8.290 nan 0.000 0.532 54 N N 0.952 119.646 118.700 -0.011 0.000 2.421 54 N HA 0.552 5.292 4.740 -0.001 0.000 0.285 54 N C -0.217 175.245 175.510 -0.080 0.000 1.027 54 N CA 0.752 53.783 53.050 -0.032 0.000 0.918 54 N CB 1.363 39.848 38.487 -0.004 0.000 1.152 54 N HN 0.456 nan 8.380 nan 0.000 0.485 55 T N -0.052 114.453 114.554 -0.082 0.000 2.900 55 T HA 0.464 4.814 4.350 -0.001 0.000 0.295 55 T C -0.986 173.593 174.700 -0.202 0.000 1.044 55 T CA -0.879 61.153 62.100 -0.114 0.000 0.995 55 T CB 2.275 71.134 68.868 -0.016 0.000 1.072 55 T HN 0.366 nan 8.240 nan 0.000 0.473 56 E N 1.581 121.546 120.200 -0.392 0.000 2.272 56 E HA 0.325 4.675 4.350 -0.001 0.000 0.269 56 E C -0.694 175.716 176.600 -0.317 0.000 0.877 56 E CA -0.877 55.213 56.400 -0.516 0.000 0.755 56 E CB 2.535 31.524 29.700 -1.185 0.000 1.192 56 E HN 0.612 nan 8.360 nan 0.000 0.422 57 K N 1.130 121.510 120.400 -0.035 0.000 2.412 57 K HA 0.227 4.547 4.320 -0.001 0.000 0.281 57 K C 0.736 177.384 176.600 0.080 0.000 1.027 57 K CA 0.032 56.379 56.287 0.099 0.000 0.989 57 K CB 0.776 33.332 32.500 0.093 0.000 0.935 57 K HN 0.584 nan 8.250 nan 0.000 0.475 58 G N 1.659 110.493 108.800 0.057 0.000 2.624 58 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.217 58 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.217 58 G C 0.253 175.194 174.900 0.069 0.000 1.506 58 G CA -0.195 45.004 45.100 0.165 0.000 1.072 58 G HN 0.580 nan 8.290 nan 0.000 0.568 59 D N -0.434 119.993 120.400 0.045 0.000 2.271 59 D HA -0.008 4.631 4.640 -0.001 0.000 0.206 59 D C 1.431 177.741 176.300 0.017 0.000 0.967 59 D CA 0.737 54.759 54.000 0.037 0.000 0.867 59 D CB 0.309 41.134 40.800 0.042 0.000 0.960 59 D HN 0.386 nan 8.370 nan 0.000 0.509 60 I N -2.054 118.510 120.570 -0.009 0.000 2.976 60 I HA 0.306 4.476 4.170 -0.001 0.000 0.328 60 I C -2.168 173.946 176.117 -0.005 0.000 1.396 60 I CA -1.526 59.779 61.300 0.010 0.000 0.869 60 I CB 1.603 39.623 38.000 0.034 0.000 2.156 60 I HN -0.332 nan 8.210 nan 0.000 0.595 61 P HA 0.005 nan 4.420 nan 0.000 0.229 61 P C -0.160 177.228 177.300 0.146 0.000 1.160 61 P CA 0.580 63.582 63.100 -0.164 0.000 0.777 61 P CB 0.079 31.668 31.700 -0.186 0.000 0.814 62 D N 1.082 121.562 120.400 0.132 0.000 2.458 62 D HA 0.316 4.956 4.640 -0.001 0.000 0.243 62 D C 1.393 177.718 176.300 0.043 0.000 1.146 62 D CA 1.394 55.450 54.000 0.095 0.000 0.877 62 D CB 0.041 40.872 40.800 0.052 0.000 1.176 62 D HN 0.189 nan 8.370 nan 0.000 0.461 66 E N 1.153 121.407 120.200 0.091 0.000 2.299 66 E HA 0.935 5.284 4.350 -0.001 0.000 0.260 66 E C -1.023 175.374 176.600 -0.339 0.000 0.944 66 E CA -1.405 54.893 56.400 -0.170 0.000 0.815 66 E CB 2.667 32.290 29.700 -0.129 0.000 1.252 66 E HN 0.615 nan 8.360 nan 0.000 0.418 67 A N 0.607 123.140 122.820 -0.479 0.000 2.527 67 A HA 0.729 5.049 4.320 -0.001 0.000 0.293 67 A C -1.206 176.274 177.584 -0.172 0.000 1.117 67 A CA -0.600 51.211 52.037 -0.377 0.000 0.723 67 A CB 2.169 20.936 19.000 -0.389 0.000 1.313 67 A HN 0.325 nan 8.150 nan 0.000 0.411 68 S N -0.756 114.891 115.700 -0.087 0.000 2.572 68 S HA 0.614 5.083 4.470 -0.001 0.000 0.274 68 S C -1.116 173.631 174.600 0.245 0.000 1.150 68 S CA -0.515 57.716 58.200 0.050 0.000 0.944 68 S CB 1.335 64.529 63.200 -0.011 0.000 1.071 68 S HN 0.891 nan 8.310 nan 0.000 0.479 69 R N 5.124 125.764 120.500 0.233 0.000 2.664 69 R HA 0.468 4.807 4.340 -0.001 0.000 0.281 69 R C -1.989 174.374 176.300 0.105 0.000 1.383 69 R CA -1.958 54.275 56.100 0.222 0.000 1.563 69 R CB 0.768 31.116 30.300 0.079 0.000 1.131 69 R HN 0.447 nan 8.270 nan 0.000 0.599 70 P HA 0.013 nan 4.420 nan 0.000 0.236 70 P C -0.631 176.704 177.300 0.059 0.000 1.177 70 P CA 0.520 63.657 63.100 0.062 0.000 0.773 70 P CB 0.492 32.224 31.700 0.053 0.000 0.878 71 S N -2.543 113.200 115.700 0.071 0.000 2.596 71 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 71 S C 0.678 175.331 174.600 0.088 0.000 1.155 71 S CA -0.517 57.730 58.200 0.077 0.000 0.827 71 S CB 1.024 64.266 63.200 0.070 0.000 1.130 71 S HN -0.113 nan 8.310 nan 0.000 0.467 72 H N 0.783 119.856 119.070 0.006 0.000 2.422 72 H HA -0.007 4.548 4.556 -0.001 0.000 0.298 72 H C 1.271 176.596 175.328 -0.005 0.000 1.098 72 H CA 2.575 58.619 56.048 -0.006 0.000 1.315 72 H CB 0.169 29.925 29.762 -0.009 0.000 1.382 72 H HN 0.743 nan 8.280 nan 0.000 0.523 73 E N -0.757 119.482 120.200 0.065 0.000 2.385 73 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 73 E C 0.208 176.821 176.600 0.022 0.000 1.013 73 E CA 0.186 56.599 56.400 0.021 0.000 0.866 73 E CB 0.502 30.231 29.700 0.048 0.000 0.832 73 E HN 0.399 nan 8.360 nan 0.000 0.500 74 Q N -0.016 119.818 119.800 0.058 0.000 2.356 74 Q HA 0.457 4.796 4.340 -0.001 0.000 0.270 74 Q C -1.806 174.329 176.000 0.225 0.000 1.058 74 Q CA -0.754 55.119 55.803 0.118 0.000 0.802 74 Q CB 0.958 29.757 28.738 0.102 0.000 1.303 74 Q HN -0.007 nan 8.270 nan 0.000 0.444 75 F N 2.320 122.312 119.950 0.070 0.000 2.579 75 F HA 0.643 5.170 4.527 -0.001 0.000 0.325 75 F C -1.332 174.681 175.800 0.355 0.000 1.162 75 F CA -0.608 57.472 58.000 0.133 0.000 0.946 75 F CB 1.926 40.960 39.000 0.056 0.000 1.211 75 F HN 0.567 nan 8.300 nan 0.000 0.447 76 S N 5.728 121.439 115.700 0.018 0.000 2.509 76 S HA 0.697 5.167 4.470 -0.001 0.000 0.297 76 S C -1.298 173.023 174.600 -0.465 0.000 1.118 76 S CA -0.559 57.585 58.200 -0.093 0.000 1.074 76 S CB 1.775 64.931 63.200 -0.074 0.000 1.038 76 S HN 0.610 nan 8.310 nan 0.000 0.498 77 L N 3.748 124.543 121.223 -0.713 0.000 2.296 77 L HA 0.660 5.000 4.340 -0.001 0.000 0.286 77 L C -1.438 175.134 176.870 -0.497 0.000 1.023 77 L CA -0.237 54.097 54.840 -0.844 0.000 0.812 77 L CB 0.741 41.852 42.059 -1.580 0.000 1.223 77 L HN 0.598 nan 8.230 nan 0.000 0.421 78 I N 5.850 126.245 120.570 -0.291 0.000 2.418 78 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 78 I C -1.079 174.965 176.117 -0.121 0.000 1.008 78 I CA -0.582 60.601 61.300 -0.195 0.000 1.104 78 I CB 1.643 39.549 38.000 -0.156 0.000 1.264 78 I HN 0.346 nan 8.210 nan 0.000 0.438 79 L N 7.057 128.186 121.223 -0.157 0.000 2.270 79 L HA 0.234 4.573 4.340 -0.001 0.000 0.286 79 L C 0.985 177.761 176.870 -0.157 0.000 1.059 79 L CA 0.289 55.015 54.840 -0.191 0.000 0.839 79 L CB 1.170 43.104 42.059 -0.208 0.000 1.221 79 L HN 0.513 nan 8.230 nan 0.000 0.431 80 V N 2.109 121.938 119.914 -0.141 0.000 2.332 80 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 80 V C 1.045 177.080 176.094 -0.098 0.000 1.055 80 V CA 1.827 64.063 62.300 -0.106 0.000 1.038 80 V CB 0.456 32.227 31.823 -0.087 0.000 0.651 80 V HN 0.787 nan 8.190 nan 0.000 0.450 81 S N -0.254 115.379 115.700 -0.111 0.000 2.496 81 S HA 0.683 5.153 4.470 -0.001 0.000 0.221 81 S C -0.242 174.296 174.600 -0.103 0.000 1.260 81 S CA -0.232 57.914 58.200 -0.091 0.000 1.181 81 S CB 0.567 63.723 63.200 -0.074 0.000 1.136 81 S HN 0.886 nan 8.310 nan 0.000 0.467 82 A N 3.591 126.353 122.820 -0.096 0.000 2.587 82 A HA 0.474 4.794 4.320 -0.001 0.000 0.235 82 A C 0.791 178.335 177.584 -0.068 0.000 1.044 82 A CA 0.688 52.672 52.037 -0.089 0.000 0.754 82 A CB -0.281 18.679 19.000 -0.068 0.000 0.968 82 A HN 1.059 nan 8.150 nan 0.000 0.509 83 T N 0.452 114.968 114.554 -0.063 0.000 2.907 83 T HA 0.618 4.968 4.350 -0.001 0.000 0.292 83 T C -2.259 172.436 174.700 -0.008 0.000 1.043 83 T CA -1.832 60.246 62.100 -0.037 0.000 1.003 83 T CB 1.870 70.711 68.868 -0.045 0.000 1.084 83 T HN 0.212 nan 8.240 nan 0.000 0.483 84 P HA -0.201 nan 4.420 nan 0.000 0.217 84 P C 1.806 179.125 177.300 0.032 0.000 1.151 84 P CA 1.701 64.811 63.100 0.017 0.000 0.849 84 P CB -0.045 31.662 31.700 0.011 0.000 0.787 85 S N -1.379 114.336 115.700 0.026 0.000 2.507 85 S HA -0.156 4.314 4.470 -0.001 0.000 0.235 85 S C 1.732 176.379 174.600 0.077 0.000 0.988 85 S CA 0.798 59.021 58.200 0.039 0.000 0.944 85 S CB -0.955 62.260 63.200 0.024 0.000 0.762 85 S HN 0.276 nan 8.310 nan 0.000 0.526 86 Q N 1.276 121.129 119.800 0.090 0.000 2.425 86 Q HA 0.225 4.564 4.340 -0.001 0.000 0.204 86 Q C -0.102 176.055 176.000 0.261 0.000 0.933 86 Q CA -0.061 55.861 55.803 0.198 0.000 0.939 86 Q CB 0.157 28.968 28.738 0.121 0.000 1.044 86 Q HN 0.471 nan 8.270 nan 0.000 0.513 87 S N 0.930 116.723 115.700 0.155 0.000 2.544 87 S HA 0.192 4.662 4.470 -0.001 0.000 0.290 87 S C -0.043 174.634 174.600 0.128 0.000 1.276 87 S CA -0.064 58.225 58.200 0.148 0.000 1.075 87 S CB 0.755 64.007 63.200 0.086 0.000 0.849 87 S HN 0.197 nan 8.310 nan 0.000 0.494 88 S N 1.706 117.487 115.700 0.137 0.000 2.671 88 S HA 0.461 4.931 4.470 -0.001 0.000 0.270 88 S C -1.763 172.821 174.600 -0.027 0.000 1.166 88 S CA -0.727 57.454 58.200 -0.032 0.000 0.868 88 S CB 0.464 63.482 63.200 -0.303 0.000 1.190 88 S HN 0.425 nan 8.310 nan 0.000 0.494 89 V N 2.511 122.350 119.914 -0.124 0.000 2.409 89 V HA 0.553 4.673 4.120 -0.001 0.000 0.291 89 V C -1.504 174.487 176.094 -0.171 0.000 1.020 89 V CA -0.388 61.870 62.300 -0.071 0.000 0.848 89 V CB 0.836 32.656 31.823 -0.005 0.000 0.990 89 V HN 0.747 nan 8.190 nan 0.000 0.430 90 Y N 4.145 124.424 120.300 -0.034 0.000 2.341 90 Y HA 0.688 5.237 4.550 -0.001 0.000 0.337 90 Y C -0.397 175.578 175.900 0.125 0.000 1.014 90 Y CA -0.690 57.520 58.100 0.183 0.000 1.111 90 Y CB 1.710 40.277 38.460 0.177 0.000 1.194 90 Y HN 0.514 nan 8.280 nan 0.000 0.462 91 F N 2.498 122.804 119.950 0.594 0.000 2.507 91 F HA 0.545 5.071 4.527 -0.001 0.000 0.325 91 F C 0.012 175.990 175.800 0.296 0.000 1.116 91 F CA -1.083 57.166 58.000 0.415 0.000 0.930 91 F CB 1.194 40.383 39.000 0.314 0.000 1.146 91 F HN 0.602 nan 8.300 nan 0.000 0.447 92 c N 1.630 120.203 118.600 -0.046 0.000 2.401 92 c HA 1.016 5.586 4.570 -0.001 0.000 0.356 92 c C -0.257 173.836 174.090 0.005 0.000 1.192 92 c CA -0.545 55.518 56.329 -0.444 0.000 2.028 92 c CB 0.781 42.402 42.510 -1.482 0.000 2.344 92 c HN 1.101 nan 8.230 nan 0.000 0.525 93 A N 1.427 124.236 122.820 -0.019 0.000 2.549 93 A HA 0.859 5.179 4.320 -0.001 0.000 0.297 93 A C -0.316 177.329 177.584 0.102 0.000 1.061 93 A CA 0.150 52.138 52.037 -0.082 0.000 0.690 93 A CB 1.249 19.903 19.000 -0.577 0.000 1.287 93 A HN 2.082 nan 8.150 nan 0.000 0.402 94 S N 0.241 116.011 115.700 0.116 0.000 2.681 94 S HA 0.976 5.445 4.470 -0.001 0.000 0.299 94 S C 0.133 174.874 174.600 0.235 0.000 1.113 94 S CA -0.050 58.261 58.200 0.185 0.000 1.013 94 S CB 1.772 65.081 63.200 0.182 0.000 1.076 94 S HN 2.506 nan 8.310 nan 0.000 0.534 95 G N -0.979 107.866 108.800 0.077 0.000 2.356 95 G HA2 0.533 4.493 3.960 -0.001 0.000 0.294 95 G HA3 0.533 4.493 3.960 -0.001 0.000 0.294 95 G C -1.823 172.896 174.900 -0.301 0.000 1.423 95 G CA -0.021 44.912 45.100 -0.278 0.000 0.806 95 G HN 1.664 nan 8.290 nan 0.000 0.527 96 V N -0.316 119.425 119.914 -0.288 0.000 3.000 96 V HA 0.743 4.863 4.120 -0.001 0.000 0.300 96 V C 0.974 177.035 176.094 -0.056 0.000 1.251 96 V CA 1.321 63.556 62.300 -0.107 0.000 0.972 96 V CB 1.426 33.194 31.823 -0.091 0.000 1.065 96 V HN 2.977 nan 8.190 nan 0.000 0.431 97 G N 4.965 113.767 108.800 0.003 0.000 2.614 97 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.303 97 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.303 97 G C 1.000 175.899 174.900 -0.000 0.000 1.270 97 G CA 0.422 45.525 45.100 0.004 0.000 0.988 97 G HN 2.279 nan 8.290 nan 0.000 0.551 98 G N -0.333 108.455 108.800 -0.020 0.000 2.985 98 G HA2 0.406 4.366 3.960 -0.001 0.000 0.209 98 G HA3 0.406 4.366 3.960 -0.001 0.000 0.209 98 G C 0.742 175.604 174.900 -0.064 0.000 1.165 98 G CA 1.341 46.418 45.100 -0.039 0.000 0.776 98 G HN 0.917 nan 8.290 nan 0.000 0.541 99 T N 1.187 115.697 114.554 -0.072 0.000 2.901 99 T HA 0.476 4.826 4.350 -0.001 0.000 0.301 99 T C -0.266 174.356 174.700 -0.129 0.000 1.012 99 T CA 0.372 62.421 62.100 -0.086 0.000 1.135 99 T CB 1.337 70.148 68.868 -0.094 0.000 0.936 99 T HN -0.042 nan 8.240 nan 0.000 0.539 100 L N 3.191 124.349 121.223 -0.108 0.000 2.409 100 L HA 0.550 4.890 4.340 -0.001 0.000 0.272 100 L C -1.054 175.762 176.870 -0.089 0.000 0.980 100 L CA -1.026 53.688 54.840 -0.210 0.000 0.826 100 L CB 1.519 43.372 42.059 -0.344 0.000 1.268 100 L HN 0.606 nan 8.230 nan 0.000 0.407 109 G N 0.273 109.326 108.800 0.421 0.000 2.651 109 G HA2 0.451 4.411 3.960 -0.001 0.000 0.260 109 G HA3 0.451 4.411 3.960 -0.001 0.000 0.260 109 G C 0.623 175.772 174.900 0.415 0.000 1.216 109 G CA -0.041 45.261 45.100 0.336 0.000 0.913 109 G HN 1.024 nan 8.290 nan 0.000 0.535 110 A N -0.975 122.013 122.820 0.280 0.000 2.208 110 A HA 0.551 4.870 4.320 -0.001 0.000 0.209 110 A C 1.433 179.123 177.584 0.177 0.000 1.161 110 A CA 1.364 53.556 52.037 0.259 0.000 0.782 110 A CB -0.834 18.262 19.000 0.160 0.000 0.816 110 A HN 2.549 nan 8.150 nan 0.000 0.477 111 G N -2.374 106.393 108.800 -0.054 0.000 2.663 111 G HA2 0.133 4.093 3.960 -0.001 0.000 0.686 111 G HA3 0.133 4.093 3.960 -0.001 0.000 0.686 111 G C -0.528 174.232 174.900 -0.234 0.000 1.246 111 G CA -0.356 44.337 45.100 -0.678 0.000 0.795 111 G HN 0.652 nan 8.290 nan 0.000 0.627 112 T N 1.906 116.349 114.554 -0.184 0.000 2.890 112 T HA 0.531 4.881 4.350 -0.001 0.000 0.295 112 T C 0.414 175.137 174.700 0.039 0.000 0.993 112 T CA -0.686 61.420 62.100 0.011 0.000 0.979 112 T CB 0.965 69.908 68.868 0.125 0.000 0.967 112 T HN 0.678 nan 8.240 nan 0.000 0.441 113 R N 2.174 122.691 120.500 0.028 0.000 2.347 113 R HA 0.487 4.827 4.340 -0.001 0.000 0.304 113 R C -0.661 175.694 176.300 0.091 0.000 1.072 113 R CA -0.652 55.483 56.100 0.059 0.000 0.980 113 R CB 0.497 30.820 30.300 0.038 0.000 0.986 113 R HN 0.331 nan 8.270 nan 0.000 0.448 114 L N 1.946 123.259 121.223 0.150 0.000 2.349 114 L HA 0.352 4.692 4.340 -0.001 0.000 0.278 114 L C -0.849 176.090 176.870 0.114 0.000 0.996 114 L CA 0.032 54.953 54.840 0.135 0.000 0.825 114 L CB 2.125 44.300 42.059 0.194 0.000 1.243 114 L HN 0.483 nan 8.230 nan 0.000 0.412 115 S N 4.485 120.224 115.700 0.065 0.000 2.474 115 S HA 0.713 5.182 4.470 -0.001 0.000 0.321 115 S C -0.905 173.715 174.600 0.035 0.000 1.080 115 S CA -0.536 57.695 58.200 0.051 0.000 1.106 115 S CB 0.851 64.073 63.200 0.037 0.000 0.984 115 S HN 0.464 nan 8.310 nan 0.000 0.464 116 V N 7.337 127.273 119.914 0.037 0.000 2.370 116 V HA 0.456 4.576 4.120 -0.001 0.000 0.279 116 V C 0.214 176.316 176.094 0.013 0.000 1.029 116 V CA -0.538 61.773 62.300 0.018 0.000 0.870 116 V CB 0.870 32.703 31.823 0.016 0.000 0.984 116 V HN 0.809 nan 8.190 nan 0.000 0.451 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 117 L CA 0.000 54.842 54.840 0.004 0.000 0.813 117 L CB 0.000 42.061 42.059 0.003 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502