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 1ws8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVDP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 2.572 125.407 122.820 0.025 0.000 2.561 2 A HA 0.594 4.914 4.320 -0.000 0.000 0.234 2 A C 0.097 177.686 177.584 0.008 0.000 1.055 2 A CA 0.631 52.691 52.037 0.039 0.000 0.756 2 A CB -0.142 18.876 19.000 0.031 0.000 0.986 2 A HN 0.841 nan 8.150 nan 0.000 0.505 3 T N 1.337 115.890 114.554 -0.001 0.000 2.893 3 T HA 0.492 4.841 4.350 -0.000 0.000 0.291 3 T C -0.606 173.990 174.700 -0.174 0.000 1.028 3 T CA -0.440 61.583 62.100 -0.128 0.000 0.995 3 T CB 1.578 70.296 68.868 -0.251 0.000 1.051 3 T HN 0.468 nan 8.240 nan 0.000 0.470 4 V N 3.359 123.158 119.914 -0.191 0.000 2.383 4 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 4 V C -0.590 175.397 176.094 -0.179 0.000 1.036 4 V CA -0.687 61.549 62.300 -0.107 0.000 0.889 4 V CB 0.388 32.177 31.823 -0.055 0.000 0.985 4 V HN 0.838 nan 8.190 nan 0.000 0.459 5 H N 3.383 122.511 119.070 0.096 0.000 2.556 5 H HA 0.394 4.950 4.556 -0.001 0.000 0.310 5 H C -0.078 175.363 175.328 0.187 0.000 1.057 5 H CA -0.485 55.693 56.048 0.217 0.000 1.264 5 H CB 0.707 30.718 29.762 0.416 0.000 1.404 5 H HN 0.482 nan 8.280 nan 0.000 0.462 6 K N 3.099 123.646 120.400 0.245 0.000 2.310 6 K HA 0.173 4.493 4.320 -0.000 0.000 0.290 6 K C -0.400 176.104 176.600 -0.160 0.000 1.077 6 K CA -0.496 55.799 56.287 0.014 0.000 0.922 6 K CB 1.017 33.523 32.500 0.009 0.000 1.057 6 K HN 0.325 nan 8.250 nan 0.000 0.479 7 V N 2.926 122.436 119.914 -0.674 0.000 2.509 7 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 7 V C 1.457 176.958 176.094 -0.988 0.000 1.014 7 V CA 1.230 62.666 62.300 -1.441 0.000 1.127 7 V CB 0.095 30.998 31.823 -1.533 0.000 0.925 7 V HN 1.160 nan 8.190 nan 0.000 0.480 8 G N 3.103 111.054 108.800 -1.415 0.000 2.159 8 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 8 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 8 G C 0.175 174.848 174.900 -0.378 0.000 0.977 8 G CA 0.169 44.791 45.100 -0.796 0.000 0.652 8 G HN 0.844 nan 8.290 nan 0.000 0.531 9 D N -0.575 119.730 120.400 -0.158 0.000 3.452 9 D HA -0.302 4.338 4.640 -0.000 0.000 0.164 9 D C 2.053 178.336 176.300 -0.028 0.000 1.074 9 D CA 2.934 56.975 54.000 0.068 0.000 1.069 9 D CB -1.448 39.482 40.800 0.217 0.000 0.527 9 D HN 1.263 nan 8.370 nan 0.000 0.558 10 S N -0.883 114.822 115.700 0.009 0.000 2.447 10 S HA -0.091 4.378 4.470 -0.000 0.000 0.233 10 S C 1.703 176.272 174.600 -0.052 0.000 1.006 10 S CA 2.133 60.326 58.200 -0.012 0.000 0.957 10 S CB -0.290 62.919 63.200 0.014 0.000 0.773 10 S HN 0.487 nan 8.310 nan 0.000 0.507 11 T N 1.401 115.888 114.554 -0.113 0.000 2.942 11 T HA 0.404 4.754 4.350 -0.000 0.000 0.265 11 T C 1.286 175.867 174.700 -0.197 0.000 1.062 11 T CA 0.816 62.807 62.100 -0.183 0.000 1.139 11 T CB -1.004 67.658 68.868 -0.344 0.000 0.883 11 T HN 0.981 nan 8.240 nan 0.000 0.468 12 G N 0.731 109.403 108.800 -0.213 0.000 2.645 12 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 12 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 12 G C -0.609 174.308 174.900 0.028 0.000 1.331 12 G CA -0.215 44.833 45.100 -0.087 0.000 0.890 12 G HN 0.491 nan 8.290 nan 0.000 0.572 13 W N 1.971 123.216 121.300 -0.091 0.000 2.311 13 W HA 0.574 5.233 4.660 -0.001 0.000 0.317 13 W C -0.015 176.385 176.519 -0.199 0.000 1.065 13 W CA 0.253 57.530 57.345 -0.114 0.000 1.364 13 W CB 0.888 30.344 29.460 -0.006 0.000 1.233 13 W HN 0.916 nan 8.180 nan 0.000 0.409 14 T N 2.107 116.456 114.554 -0.341 0.000 2.762 14 T HA 0.305 4.655 4.350 -0.000 0.000 0.301 14 T C 0.446 174.913 174.700 -0.388 0.000 1.299 14 T CA 0.002 61.823 62.100 -0.465 0.000 1.005 14 T CB 1.611 70.385 68.868 -0.156 0.000 1.377 14 T HN 0.273 nan 8.240 nan 0.000 0.504 15 T N 0.571 114.976 114.554 -0.248 0.000 3.144 15 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 15 T C 1.882 176.520 174.700 -0.103 0.000 0.966 15 T CA -0.290 61.706 62.100 -0.175 0.000 0.907 15 T CB -0.124 68.580 68.868 -0.274 0.000 1.152 15 T HN 0.407 nan 8.240 nan 0.000 0.532 16 L N 1.862 123.037 121.223 -0.081 0.000 2.042 16 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 16 L C 0.857 177.698 176.870 -0.049 0.000 1.076 16 L CA 1.431 56.229 54.840 -0.071 0.000 0.749 16 L CB 0.024 42.041 42.059 -0.069 0.000 0.893 16 L HN 0.476 nan 8.230 nan 0.000 0.432 17 V N -5.268 114.626 119.914 -0.033 0.000 3.130 17 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 17 V C -2.646 173.451 176.094 0.005 0.000 1.158 17 V CA -2.091 60.202 62.300 -0.012 0.000 1.029 17 V CB 0.808 32.633 31.823 0.002 0.000 1.057 17 V HN -0.098 nan 8.190 nan 0.000 0.436 18 P HA 0.397 nan 4.420 nan 0.000 0.271 18 P C -1.699 175.620 177.300 0.032 0.000 1.216 18 P CA 0.364 63.469 63.100 0.009 0.000 0.776 18 P CB 0.025 31.718 31.700 -0.012 0.000 0.881 19 Y N 1.060 121.274 120.300 -0.143 0.000 2.401 19 Y HA 0.236 4.786 4.550 -0.000 0.000 0.330 19 Y C -0.929 174.779 175.900 -0.320 0.000 1.071 19 Y CA -0.907 57.024 58.100 -0.283 0.000 1.049 19 Y CB 1.653 39.826 38.460 -0.480 0.000 1.239 19 Y HN 0.251 nan 8.280 nan 0.000 0.437 20 D N 5.133 125.109 120.400 -0.708 0.000 2.453 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.223 20 D C 0.164 176.316 176.300 -0.247 0.000 1.183 20 D CA 0.372 54.171 54.000 -0.336 0.000 0.933 20 D CB 0.237 40.891 40.800 -0.244 0.000 1.038 20 D HN 0.722 nan 8.370 nan 0.000 0.513 21 Y N 1.794 122.260 120.300 0.276 0.000 2.439 21 Y HA -0.097 4.452 4.550 -0.000 0.000 0.292 21 Y C 2.381 178.555 175.900 0.457 0.000 1.130 21 Y CA 0.836 59.234 58.100 0.496 0.000 1.254 21 Y CB 0.104 38.874 38.460 0.516 0.000 1.000 21 Y HN 0.527 nan 8.280 nan 0.000 0.554 22 A N 0.337 123.406 122.820 0.415 0.000 1.930 22 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 22 A C 2.127 179.851 177.584 0.233 0.000 1.175 22 A CA 1.474 53.706 52.037 0.324 0.000 0.627 22 A CB -0.333 18.814 19.000 0.244 0.000 0.815 22 A HN 0.350 nan 8.150 nan 0.000 0.443 23 K N -1.941 118.552 120.400 0.156 0.000 2.155 23 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 23 K C 1.761 178.434 176.600 0.121 0.000 1.052 23 K CA 1.232 57.568 56.287 0.081 0.000 0.948 23 K CB -0.215 32.280 32.500 -0.009 0.000 0.728 23 K HN 0.723 nan 8.250 nan 0.000 0.448 24 W N 1.813 123.165 121.300 0.087 0.000 2.355 24 W HA -0.202 4.458 4.660 -0.001 0.000 0.309 24 W C 2.113 178.752 176.519 0.200 0.000 1.206 24 W CA 2.059 59.509 57.345 0.174 0.000 1.284 24 W CB -0.357 29.316 29.460 0.354 0.000 1.145 24 W HN 0.037 nan 8.180 nan 0.000 0.502 25 A N -0.125 122.851 122.820 0.259 0.000 1.902 25 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 25 A C 2.029 179.595 177.584 -0.031 0.000 1.181 25 A CA 2.267 54.372 52.037 0.114 0.000 0.623 25 A CB -1.261 17.951 19.000 0.353 0.000 0.818 25 A HN 0.281 nan 8.150 nan 0.000 0.443 26 S N 0.291 115.991 115.700 -0.001 0.000 2.423 26 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 26 S C 2.049 176.565 174.600 -0.139 0.000 1.014 26 S CA 1.411 59.586 58.200 -0.041 0.000 0.965 26 S CB -0.309 62.893 63.200 0.003 0.000 0.785 26 S HN 0.880 nan 8.310 nan 0.000 0.495 27 S N 0.987 116.562 115.700 -0.210 0.000 2.603 27 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 27 S C 0.385 174.766 174.600 -0.365 0.000 0.967 27 S CA -0.322 57.737 58.200 -0.236 0.000 0.920 27 S CB -0.079 63.007 63.200 -0.189 0.000 0.773 27 S HN 0.310 nan 8.310 nan 0.000 0.529 28 N N 1.008 119.379 118.700 -0.550 0.000 2.362 28 N HA 0.396 5.135 4.740 -0.000 0.000 0.299 28 N C -1.384 173.614 175.510 -0.852 0.000 1.170 28 N CA -0.559 52.008 53.050 -0.804 0.000 0.825 28 N CB 1.566 39.234 38.487 -1.365 0.000 1.299 28 N HN 0.174 nan 8.380 nan 0.000 0.502 29 K N 1.596 121.475 120.400 -0.868 0.000 2.450 29 K HA 0.375 4.695 4.320 -0.000 0.000 0.257 29 K C -1.261 174.740 176.600 -0.998 0.000 0.953 29 K CA -0.385 55.468 56.287 -0.723 0.000 0.844 29 K CB 1.117 33.358 32.500 -0.432 0.000 1.103 29 K HN 0.348 nan 8.250 nan 0.000 0.429 30 F N 2.216 121.863 119.950 -0.504 0.000 2.410 30 F HA 0.328 4.854 4.527 -0.000 0.000 0.349 30 F C 0.556 176.159 175.800 -0.328 0.000 1.117 30 F CA -0.599 57.126 58.000 -0.458 0.000 1.104 30 F CB 0.898 39.682 39.000 -0.359 0.000 1.122 30 F HN 0.455 nan 8.300 nan 0.000 0.483 31 H N 0.454 119.622 119.070 0.164 0.000 2.621 31 H HA 0.491 5.046 4.556 -0.001 0.000 0.360 31 H C -0.725 174.666 175.328 0.105 0.000 1.163 31 H CA -1.412 54.703 56.048 0.111 0.000 1.194 31 H CB 1.749 31.556 29.762 0.075 0.000 1.649 31 H HN 0.311 nan 8.280 nan 0.000 0.532 32 V N 1.887 121.932 119.914 0.218 0.000 2.694 32 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 32 V C 1.312 177.476 176.094 0.116 0.000 1.054 32 V CA 2.013 64.392 62.300 0.131 0.000 1.161 32 V CB 0.448 32.333 31.823 0.103 0.000 0.916 32 V HN 1.207 nan 8.190 nan 0.000 0.490 33 G N 3.649 112.499 108.800 0.082 0.000 2.238 33 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 33 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 33 G C -0.007 174.941 174.900 0.079 0.000 0.996 33 G CA 0.037 45.178 45.100 0.068 0.000 0.632 33 G HN 0.656 nan 8.290 nan 0.000 0.503 34 D N 0.691 121.166 120.400 0.125 0.000 2.398 34 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 34 D C 0.434 176.805 176.300 0.118 0.000 1.227 34 D CA 0.552 54.653 54.000 0.168 0.000 0.980 34 D CB 1.252 42.253 40.800 0.336 0.000 1.106 34 D HN 0.190 nan 8.370 nan 0.000 0.493 35 S N -0.770 115.019 115.700 0.147 0.000 2.595 35 S HA 0.605 5.075 4.470 -0.000 0.000 0.281 35 S C -0.744 173.926 174.600 0.117 0.000 1.117 35 S CA -0.734 57.505 58.200 0.066 0.000 0.873 35 S CB 1.217 64.425 63.200 0.015 0.000 1.108 35 S HN 0.203 nan 8.310 nan 0.000 0.477 36 L N 2.106 123.318 121.223 -0.019 0.000 2.334 36 L HA 0.655 4.995 4.340 -0.000 0.000 0.276 36 L C -1.221 175.556 176.870 -0.154 0.000 1.014 36 L CA -0.892 53.889 54.840 -0.098 0.000 0.815 36 L CB 1.451 43.337 42.059 -0.288 0.000 1.268 36 L HN 0.402 nan 8.230 nan 0.000 0.428 37 L N 2.987 124.077 121.223 -0.221 0.000 2.343 37 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 37 L C -1.332 175.350 176.870 -0.312 0.000 0.996 37 L CA 0.109 54.850 54.840 -0.164 0.000 0.831 37 L CB 1.034 43.038 42.059 -0.091 0.000 1.232 37 L HN 0.204 nan 8.230 nan 0.000 0.413 38 F N 3.871 123.676 119.950 -0.243 0.000 2.361 38 F HA 0.459 4.986 4.527 -0.000 0.000 0.364 38 F C 0.377 176.181 175.800 0.006 0.000 1.120 38 F CA -0.261 57.608 58.000 -0.219 0.000 1.102 38 F CB 0.895 39.654 39.000 -0.402 0.000 1.183 38 F HN 0.501 nan 8.300 nan 0.000 0.476 39 N N 4.118 122.923 118.700 0.174 0.000 2.408 39 N HA 0.573 5.313 4.740 -0.000 0.000 0.280 39 N C -1.389 174.298 175.510 0.294 0.000 1.002 39 N CA -0.628 52.483 53.050 0.102 0.000 0.907 39 N CB 1.382 39.881 38.487 0.021 0.000 1.161 39 N HN 0.562 nan 8.380 nan 0.000 0.488 40 Y N -0.770 119.632 120.300 0.170 0.000 2.741 40 Y HA 0.401 4.951 4.550 -0.001 0.000 0.339 40 Y C -1.482 174.558 175.900 0.234 0.000 1.226 40 Y CA -1.481 56.761 58.100 0.237 0.000 1.072 40 Y CB 0.717 39.412 38.460 0.391 0.000 1.331 40 Y HN 0.234 nan 8.280 nan 0.000 0.453 41 N N 1.910 120.886 118.700 0.460 0.000 2.415 41 N HA 0.065 4.805 4.740 -0.000 0.000 0.246 41 N C 0.034 175.851 175.510 0.512 0.000 1.078 41 N CA 0.188 53.451 53.050 0.354 0.000 0.942 41 N CB 0.265 38.969 38.487 0.362 0.000 1.140 41 N HN 0.947 nan 8.380 nan 0.000 0.501 42 N N 2.478 121.357 118.700 0.298 0.000 2.609 42 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 42 N C 0.368 176.023 175.510 0.242 0.000 1.157 42 N CA 0.069 53.345 53.050 0.378 0.000 0.918 42 N CB 0.280 38.884 38.487 0.195 0.000 0.978 42 N HN 0.241 nan 8.380 nan 0.000 0.448 43 K N -0.155 120.367 120.400 0.203 0.000 2.400 43 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 43 K C 0.216 176.667 176.600 -0.248 0.000 1.033 43 K CA 0.408 56.683 56.287 -0.021 0.000 1.021 43 K CB 0.074 32.544 32.500 -0.050 0.000 0.808 43 K HN 0.306 nan 8.250 nan 0.000 0.505 44 F N -0.880 119.054 119.950 -0.027 0.000 2.740 44 F HA 0.176 4.703 4.527 -0.000 0.000 0.304 44 F C 0.867 176.371 175.800 -0.494 0.000 1.098 44 F CA -0.133 57.703 58.000 -0.274 0.000 1.258 44 F CB 0.549 39.291 39.000 -0.430 0.000 1.061 44 F HN -0.079 nan 8.300 nan 0.000 0.598 45 H N -0.265 119.012 119.070 0.345 0.000 2.960 45 H HA 0.479 5.035 4.556 -0.000 0.000 0.338 45 H C -0.910 174.439 175.328 0.036 0.000 1.261 45 H CA -0.888 55.244 56.048 0.140 0.000 1.136 45 H CB 1.626 31.407 29.762 0.031 0.000 1.875 45 H HN 0.042 nan 8.280 nan 0.000 0.550 46 N N -1.050 117.674 118.700 0.041 0.000 3.039 46 N HA 0.485 5.225 4.740 -0.000 0.000 0.257 46 N C -1.835 173.652 175.510 -0.038 0.000 1.497 46 N CA -0.741 52.299 53.050 -0.016 0.000 0.861 46 N CB 2.185 40.724 38.487 0.086 0.000 1.479 46 N HN 0.154 nan 8.380 nan 0.000 0.547 47 V N 0.978 120.858 119.914 -0.058 0.000 2.525 47 V HA 0.479 4.599 4.120 -0.000 0.000 0.299 47 V C -0.635 175.502 176.094 0.072 0.000 1.034 47 V CA -0.587 61.605 62.300 -0.180 0.000 0.863 47 V CB 1.356 32.721 31.823 -0.763 0.000 0.999 47 V HN 0.492 nan 8.190 nan 0.000 0.423 48 L N 4.049 125.355 121.223 0.139 0.000 2.365 48 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 48 L C -0.306 176.705 176.870 0.234 0.000 1.000 48 L CA -0.520 54.426 54.840 0.176 0.000 0.819 48 L CB 2.185 44.314 42.059 0.117 0.000 1.284 48 L HN 0.641 nan 8.230 nan 0.000 0.418 49 Q N 2.886 122.809 119.800 0.205 0.000 2.257 49 Q HA 0.626 4.966 4.340 -0.000 0.000 0.255 49 Q C -1.025 174.979 176.000 0.007 0.000 0.920 49 Q CA -0.579 55.237 55.803 0.020 0.000 0.927 49 Q CB 1.878 30.662 28.738 0.078 0.000 1.229 49 Q HN 0.570 nan 8.270 nan 0.000 0.433 50 V N 0.167 120.068 119.914 -0.021 0.000 3.156 50 V HA 0.630 4.749 4.120 -0.000 0.000 0.310 50 V C -0.890 175.201 176.094 -0.005 0.000 1.234 50 V CA -0.987 61.324 62.300 0.019 0.000 1.065 50 V CB 1.747 33.613 31.823 0.072 0.000 1.088 50 V HN 0.939 nan 8.190 nan 0.000 0.451 51 D N -0.759 119.608 120.400 -0.055 0.000 2.478 51 D HA 0.267 4.907 4.640 -0.000 0.000 0.263 51 D C 0.999 177.043 176.300 -0.427 0.000 1.153 51 D CA -0.127 53.785 54.000 -0.145 0.000 1.038 51 D CB 1.011 41.749 40.800 -0.103 0.000 1.120 51 D HN 0.758 nan 8.370 nan 0.000 0.564 52 Q N -0.666 118.735 119.800 -0.665 0.000 2.096 52 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 52 Q C 1.770 177.566 176.000 -0.340 0.000 0.982 52 Q CA 1.830 57.091 55.803 -0.902 0.000 0.850 52 Q CB -0.028 28.387 28.738 -0.538 0.000 0.901 52 Q HN 0.691 nan 8.270 nan 0.000 0.422 53 E N -0.226 119.859 120.200 -0.190 0.000 2.051 53 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 53 E C 2.028 178.592 176.600 -0.059 0.000 0.991 53 E CA 1.425 57.770 56.400 -0.091 0.000 0.799 53 E CB 0.030 29.690 29.700 -0.066 0.000 0.748 53 E HN 0.507 nan 8.360 nan 0.000 0.449 54 Q N -0.493 119.274 119.800 -0.056 0.000 2.119 54 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 54 Q C 2.012 178.023 176.000 0.019 0.000 0.972 54 Q CA 1.325 57.118 55.803 -0.017 0.000 0.847 54 Q CB -0.235 28.499 28.738 -0.006 0.000 0.903 54 Q HN 0.320 nan 8.270 nan 0.000 0.433 55 F N 1.956 121.812 119.950 -0.157 0.000 2.102 55 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 55 F C 1.894 177.668 175.800 -0.045 0.000 1.105 55 F CA 1.528 59.471 58.000 -0.095 0.000 1.239 55 F CB 0.064 38.931 39.000 -0.222 0.000 0.991 55 F HN -0.171 nan 8.300 nan 0.000 0.474 56 K N -0.267 120.138 120.400 0.009 0.000 2.147 56 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 56 K C 1.956 178.499 176.600 -0.094 0.000 1.049 56 K CA 1.563 57.816 56.287 -0.056 0.000 0.936 56 K CB -0.380 32.135 32.500 0.025 0.000 0.722 56 K HN 0.399 nan 8.250 nan 0.000 0.446 57 S N -0.432 115.227 115.700 -0.069 0.000 2.556 57 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 57 S C 0.735 175.297 174.600 -0.062 0.000 0.970 57 S CA -0.274 57.892 58.200 -0.056 0.000 0.912 57 S CB -0.392 62.788 63.200 -0.034 0.000 0.790 57 S HN 0.323 nan 8.310 nan 0.000 0.504 58 c N 2.570 121.114 118.600 -0.094 0.000 4.350 58 c HA -0.138 4.432 4.570 -0.000 0.000 0.302 58 c C 0.370 174.443 174.090 -0.029 0.000 1.390 58 c CA 0.236 56.520 56.329 -0.074 0.000 2.016 58 c CB -2.944 39.524 42.510 -0.070 0.000 1.271 58 c HN 0.821 nan 8.230 nan 0.000 0.760 59 N N 0.587 119.276 118.700 -0.018 0.000 2.414 59 N HA 0.320 5.060 4.740 -0.000 0.000 0.256 59 N C 0.679 176.194 175.510 0.008 0.000 1.029 59 N CA 0.730 53.776 53.050 -0.007 0.000 0.948 59 N CB 1.206 39.686 38.487 -0.011 0.000 1.102 59 N HN 0.672 nan 8.380 nan 0.000 0.496 60 S N 0.777 116.482 115.700 0.008 0.000 2.602 60 S HA 0.010 4.479 4.470 -0.000 0.000 0.240 60 S C 1.363 175.967 174.600 0.006 0.000 0.992 60 S CA -0.154 58.056 58.200 0.017 0.000 0.971 60 S CB -0.278 62.933 63.200 0.018 0.000 0.855 60 S HN 0.472 nan 8.310 nan 0.000 0.481 61 S N 1.063 116.763 115.700 -0.001 0.000 2.461 61 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 61 S C 0.696 175.293 174.600 -0.005 0.000 1.005 61 S CA 0.127 58.324 58.200 -0.006 0.000 0.942 61 S CB -0.266 62.929 63.200 -0.008 0.000 0.776 61 S HN 0.342 nan 8.310 nan 0.000 0.514 62 S N 2.896 118.594 115.700 -0.002 0.000 2.235 62 S HA 0.446 4.916 4.470 -0.000 0.000 0.152 62 S C -2.905 171.696 174.600 0.000 0.000 1.649 62 S CA -1.006 57.192 58.200 -0.004 0.000 1.277 62 S CB 1.055 64.251 63.200 -0.007 0.000 1.299 62 S HN 0.326 nan 8.310 nan 0.000 0.388 63 P HA 0.321 nan 4.420 nan 0.000 0.271 63 P C 0.586 177.890 177.300 0.005 0.000 1.218 63 P CA -0.296 62.812 63.100 0.013 0.000 0.780 63 P CB 0.689 32.399 31.700 0.017 0.000 0.901 64 A N 1.603 124.432 122.820 0.015 0.000 2.072 64 A HA 0.460 4.780 4.320 -0.000 0.000 0.216 64 A C 0.866 178.458 177.584 0.013 0.000 1.156 64 A CA 1.419 53.466 52.037 0.017 0.000 0.701 64 A CB -0.419 18.598 19.000 0.029 0.000 0.816 64 A HN 0.661 nan 8.150 nan 0.000 0.458 65 A N -0.967 121.861 122.820 0.014 0.000 2.605 65 A HA 0.628 4.948 4.320 -0.000 0.000 0.294 65 A C -0.551 176.968 177.584 -0.108 0.000 1.062 65 A CA 0.156 52.156 52.037 -0.061 0.000 0.682 65 A CB 0.626 19.642 19.000 0.026 0.000 1.278 65 A HN 1.086 nan 8.150 nan 0.000 0.410 66 S N 0.003 115.493 115.700 -0.350 0.000 2.541 66 S HA 0.864 5.334 4.470 -0.000 0.000 0.280 66 S C -1.428 172.836 174.600 -0.559 0.000 1.112 66 S CA -0.578 57.465 58.200 -0.261 0.000 0.925 66 S CB 1.090 64.219 63.200 -0.119 0.000 1.067 66 S HN 0.769 nan 8.310 nan 0.000 0.479 67 Y N 0.480 120.778 120.300 -0.004 0.000 2.442 67 Y HA 0.633 5.183 4.550 -0.000 0.000 0.344 67 Y C 0.914 176.863 175.900 0.083 0.000 0.976 67 Y CA -0.719 57.388 58.100 0.012 0.000 1.040 67 Y CB 2.787 41.217 38.460 -0.049 0.000 1.228 67 Y HN 0.923 nan 8.280 nan 0.000 0.451 68 T N -3.848 110.855 114.554 0.249 0.000 3.475 68 T HA 0.063 4.413 4.350 -0.000 0.000 0.310 68 T C 0.913 175.743 174.700 0.216 0.000 0.963 68 T CA 0.264 62.528 62.100 0.273 0.000 0.985 68 T CB -0.351 68.607 68.868 0.150 0.000 1.198 68 T HN 0.557 nan 8.240 nan 0.000 0.508 69 S N 0.839 116.633 115.700 0.158 0.000 2.470 69 S HA 0.413 4.883 4.470 -0.000 0.000 0.225 69 S C 2.190 176.688 174.600 -0.170 0.000 1.006 69 S CA 0.978 59.188 58.200 0.016 0.000 0.934 69 S CB -0.641 62.573 63.200 0.024 0.000 0.778 69 S HN 1.610 nan 8.310 nan 0.000 0.517 70 G N 0.513 108.991 108.800 -0.536 0.000 2.195 70 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.246 70 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.246 70 G C 0.341 174.866 174.900 -0.625 0.000 0.984 70 G CA -0.214 44.224 45.100 -1.102 0.000 0.633 70 G HN 1.724 nan 8.290 nan 0.000 0.525 71 A N 0.634 123.280 122.820 -0.290 0.000 3.339 71 A HA 0.525 4.845 4.320 -0.000 0.000 0.219 71 A C -0.337 177.224 177.584 -0.038 0.000 0.974 71 A CA 0.001 51.966 52.037 -0.119 0.000 1.050 71 A CB 0.400 19.347 19.000 -0.089 0.000 1.271 71 A HN 0.198 nan 8.150 nan 0.000 0.565 72 D N 1.399 121.808 120.400 0.015 0.000 2.383 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 72 D C -0.009 176.264 176.300 -0.045 0.000 1.166 72 D CA 0.740 54.741 54.000 0.001 0.000 0.879 72 D CB 1.603 42.376 40.800 -0.046 0.000 1.164 72 D HN 0.235 nan 8.370 nan 0.000 0.462 73 S N 2.594 118.252 115.700 -0.070 0.000 2.438 73 S HA 0.486 4.956 4.470 -0.000 0.000 0.316 73 S C -0.360 174.148 174.600 -0.154 0.000 1.084 73 S CA -0.770 57.381 58.200 -0.081 0.000 1.107 73 S CB 0.092 63.269 63.200 -0.039 0.000 0.981 73 S HN 0.285 nan 8.310 nan 0.000 0.466 74 I N 7.539 127.984 120.570 -0.208 0.000 2.389 74 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 74 I C -2.174 173.851 176.117 -0.155 0.000 0.999 74 I CA -2.474 58.661 61.300 -0.275 0.000 1.129 74 I CB 2.376 40.071 38.000 -0.509 0.000 1.288 74 I HN 0.467 nan 8.210 nan 0.000 0.444 75 P HA 0.258 nan 4.420 nan 0.000 0.278 75 P C -1.039 176.175 177.300 -0.143 0.000 1.238 75 P CA -0.344 62.712 63.100 -0.073 0.000 0.794 75 P CB 1.348 33.032 31.700 -0.027 0.000 0.955 76 L N 3.843 124.981 121.223 -0.142 0.000 2.313 76 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 76 L C 1.405 178.206 176.870 -0.116 0.000 1.028 76 L CA -0.325 54.358 54.840 -0.262 0.000 0.871 76 L CB 0.750 42.697 42.059 -0.186 0.000 1.242 76 L HN 0.294 nan 8.230 nan 0.000 0.434 77 K N 1.756 122.095 120.400 -0.101 0.000 2.314 77 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 77 K C 0.322 176.969 176.600 0.078 0.000 1.045 77 K CA 0.499 56.793 56.287 0.012 0.000 0.988 77 K CB 0.429 32.947 32.500 0.030 0.000 0.783 77 K HN 0.461 nan 8.250 nan 0.000 0.484 78 R N 0.421 121.013 120.500 0.154 0.000 2.808 78 R HA 0.321 4.661 4.340 -0.000 0.000 0.272 78 R C -2.934 173.530 176.300 0.273 0.000 0.995 78 R CA -2.248 53.973 56.100 0.202 0.000 0.917 78 R CB 1.348 31.771 30.300 0.205 0.000 1.217 78 R HN -0.192 nan 8.270 nan 0.000 0.471 79 P HA 0.277 nan 4.420 nan 0.000 0.271 79 P C -0.397 176.965 177.300 0.102 0.000 1.216 79 P CA 0.156 63.345 63.100 0.149 0.000 0.771 79 P CB 1.039 32.794 31.700 0.090 0.000 0.864 80 G N 1.165 110.010 108.800 0.075 0.000 2.362 80 G HA2 0.214 4.174 3.960 -0.000 0.000 0.288 80 G HA3 0.214 4.174 3.960 -0.000 0.000 0.288 80 G C -1.494 173.286 174.900 -0.200 0.000 1.305 80 G CA -0.668 44.363 45.100 -0.116 0.000 0.910 80 G HN 0.388 nan 8.290 nan 0.000 0.518 81 T N 0.820 115.126 114.554 -0.414 0.000 2.771 81 T HA 0.688 5.037 4.350 -0.000 0.000 0.281 81 T C -0.987 173.199 174.700 -0.857 0.000 0.982 81 T CA 0.047 61.852 62.100 -0.492 0.000 0.978 81 T CB 0.831 69.437 68.868 -0.437 0.000 0.930 81 T HN 0.397 nan 8.240 nan 0.000 0.447 82 F N 1.856 121.453 119.950 -0.589 0.000 2.522 82 F HA 0.627 5.153 4.527 -0.001 0.000 0.324 82 F C -0.574 174.666 175.800 -0.934 0.000 1.077 82 F CA -1.160 56.491 58.000 -0.583 0.000 0.944 82 F CB 1.437 40.250 39.000 -0.312 0.000 1.175 82 F HN 0.473 nan 8.300 nan 0.000 0.468 83 Y N 1.576 121.572 120.300 -0.506 0.000 2.391 83 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 83 Y C -1.045 174.490 175.900 -0.608 0.000 0.965 83 Y CA -1.328 56.452 58.100 -0.533 0.000 1.067 83 Y CB 1.553 39.704 38.460 -0.514 0.000 1.199 83 Y HN 0.347 nan 8.280 nan 0.000 0.450 84 F N 3.681 123.793 119.950 0.270 0.000 2.576 84 F HA 0.788 5.315 4.527 -0.001 0.000 0.313 84 F C -0.907 175.131 175.800 0.397 0.000 1.078 84 F CA -1.124 57.006 58.000 0.218 0.000 0.921 84 F CB 2.032 41.027 39.000 -0.007 0.000 1.232 84 F HN 0.272 nan 8.300 nan 0.000 0.459 85 L N 0.155 121.677 121.223 0.498 0.000 2.540 85 L HA 0.713 5.053 4.340 -0.000 0.000 0.256 85 L C -1.211 175.912 176.870 0.422 0.000 1.001 85 L CA -1.039 54.094 54.840 0.489 0.000 0.843 85 L CB 1.084 43.328 42.059 0.309 0.000 1.436 85 L HN 0.717 nan 8.230 nan 0.000 0.410 86 C N 1.025 120.538 119.300 0.356 0.000 2.415 86 C HA 0.713 5.173 4.460 -0.000 0.000 0.369 86 C C 1.640 176.695 174.990 0.108 0.000 1.279 86 C CA 0.555 59.715 59.018 0.235 0.000 1.886 86 C CB 0.070 27.867 27.740 0.095 0.000 2.468 86 C HN 1.090 nan 8.230 nan 0.000 0.553 87 G N 5.971 114.806 108.800 0.059 0.000 2.985 87 G HA2 0.139 4.099 3.960 -0.000 0.000 0.209 87 G HA3 0.139 4.099 3.960 -0.000 0.000 0.209 87 G C 0.621 175.472 174.900 -0.082 0.000 1.165 87 G CA 0.022 45.124 45.100 0.003 0.000 0.776 87 G HN 0.718 nan 8.290 nan 0.000 0.541 88 I N 1.678 122.127 120.570 -0.202 0.000 2.683 88 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 88 I C -2.033 173.881 176.117 -0.338 0.000 1.175 88 I CA -3.116 57.948 61.300 -0.394 0.000 1.429 88 I CB 0.369 37.866 38.000 -0.838 0.000 1.371 88 I HN -0.105 nan 8.210 nan 0.000 0.569 89 P HA -0.015 nan 4.420 nan 0.000 0.257 89 P C 0.940 178.264 177.300 0.040 0.000 1.153 89 P CA 1.214 64.279 63.100 -0.057 0.000 0.762 89 P CB 0.256 31.932 31.700 -0.039 0.000 0.743 90 G N 2.319 111.161 108.800 0.069 0.000 2.234 90 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.260 90 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.260 90 G C 1.123 176.139 174.900 0.193 0.000 0.987 90 G CA 0.402 45.574 45.100 0.121 0.000 0.625 90 G HN 0.677 nan 8.290 nan 0.000 0.532 91 H N -0.850 118.219 119.070 -0.001 0.000 2.389 91 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 91 H C 2.873 178.169 175.328 -0.053 0.000 1.081 91 H CA 1.238 57.276 56.048 -0.017 0.000 1.345 91 H CB -0.045 29.718 29.762 0.003 0.000 1.393 91 H HN 0.543 nan 8.280 nan 0.000 0.520 92 c N 1.501 120.156 118.600 0.090 0.000 2.429 92 c HA -0.141 4.428 4.570 -0.000 0.000 0.277 92 c C 2.531 176.614 174.090 -0.012 0.000 1.262 92 c CA 1.183 57.521 56.329 0.015 0.000 1.733 92 c CB -0.651 41.860 42.510 0.003 0.000 2.010 92 c HN 0.514 nan 8.230 nan 0.000 0.483 93 Q N 0.461 120.264 119.800 0.004 0.000 2.291 93 Q HA 0.044 4.383 4.340 -0.000 0.000 0.205 93 Q C 1.871 177.869 176.000 -0.002 0.000 0.970 93 Q CA 1.139 56.938 55.803 -0.007 0.000 0.876 93 Q CB -0.260 28.480 28.738 0.003 0.000 0.935 93 Q HN 0.664 nan 8.270 nan 0.000 0.455 94 L N -1.249 119.975 121.223 0.001 0.000 2.599 94 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 94 L C 0.903 177.774 176.870 0.002 0.000 1.141 94 L CA 0.544 55.377 54.840 -0.012 0.000 0.877 94 L CB -0.077 41.954 42.059 -0.047 0.000 1.009 94 L HN 0.497 nan 8.230 nan 0.000 0.447 95 G N -0.206 108.601 108.800 0.012 0.000 2.163 95 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.213 95 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.213 95 G C 0.313 175.279 174.900 0.111 0.000 0.991 95 G CA -0.260 44.881 45.100 0.069 0.000 0.653 95 G HN 0.372 nan 8.290 nan 0.000 0.518 96 Q N 1.056 120.824 119.800 -0.054 0.000 2.844 96 Q HA 0.435 4.775 4.340 -0.000 0.000 0.235 96 Q C 0.314 176.192 176.000 -0.203 0.000 1.336 96 Q CA 0.103 55.682 55.803 -0.373 0.000 1.026 96 Q CB -0.248 28.103 28.738 -0.646 0.000 1.513 96 Q HN 0.669 nan 8.270 nan 0.000 0.577 97 K N -0.474 119.999 120.400 0.121 0.000 2.568 97 K HA 0.637 4.957 4.320 -0.000 0.000 0.273 97 K C -1.909 175.088 176.600 0.661 0.000 0.951 97 K CA -0.952 55.611 56.287 0.460 0.000 0.854 97 K CB 1.849 34.447 32.500 0.164 0.000 1.424 97 K HN 0.099 nan 8.250 nan 0.000 0.427 98 V N 0.681 121.098 119.914 0.839 0.000 2.891 98 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 98 V C -1.610 174.745 176.094 0.435 0.000 1.171 98 V CA -0.430 62.276 62.300 0.678 0.000 0.943 98 V CB 1.946 34.108 31.823 0.565 0.000 1.037 98 V HN 0.957 nan 8.190 nan 0.000 0.427 99 E N 6.300 126.626 120.200 0.210 0.000 2.156 99 E HA 0.506 4.856 4.350 -0.000 0.000 0.279 99 E C -1.339 175.180 176.600 -0.134 0.000 0.965 99 E CA -0.707 55.549 56.400 -0.240 0.000 0.789 99 E CB 1.339 30.890 29.700 -0.248 0.000 1.098 99 E HN 0.594 nan 8.360 nan 0.000 0.397 100 I N 4.683 125.095 120.570 -0.262 0.000 2.382 100 I HA 0.254 4.423 4.170 -0.000 0.000 0.286 100 I C -0.365 175.621 176.117 -0.218 0.000 1.002 100 I CA -0.706 60.406 61.300 -0.314 0.000 1.135 100 I CB 1.304 39.093 38.000 -0.351 0.000 1.288 100 I HN 0.500 nan 8.210 nan 0.000 0.448 101 K N 5.418 125.749 120.400 -0.114 0.000 2.264 101 K HA 0.496 4.816 4.320 -0.000 0.000 0.277 101 K C -0.632 176.024 176.600 0.094 0.000 1.067 101 K CA -0.493 55.788 56.287 -0.010 0.000 0.900 101 K CB 1.845 34.355 32.500 0.016 0.000 1.124 101 K HN 0.294 nan 8.250 nan 0.000 0.469 102 V N 4.007 123.996 119.914 0.125 0.000 2.348 102 V HA 0.033 4.153 4.120 -0.000 0.000 0.270 102 V C -0.093 176.094 176.094 0.154 0.000 1.037 102 V CA -0.625 61.779 62.300 0.174 0.000 0.872 102 V CB 0.787 32.749 31.823 0.232 0.000 1.002 102 V HN 0.851 nan 8.190 nan 0.000 0.464 103 D N 3.567 124.064 120.400 0.161 0.000 2.735 103 D HA -0.118 4.521 4.640 -0.000 0.000 0.235 103 D C -1.297 175.063 176.300 0.101 0.000 1.175 103 D CA 0.454 54.550 54.000 0.160 0.000 0.683 103 D CB -0.359 40.541 40.800 0.167 0.000 1.008 103 D HN 0.594 nan 8.370 nan 0.000 0.416 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.129 63.100 0.049 0.000 0.800 104 P CB 0.000 31.722 31.700 0.037 0.000 0.726