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 1s4y_1_C DATA FIRST_RESID 4 DATA SEQUENCE TREcIYYNAN WELERTNQSG LERcEGEQDK RLHcYASWRN SSGTIELVKK DATA SEQUENCE GcWLDDFNcY DRQEcVATEE NPQVYFcccE GNFcNERFTH LPEPG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.655 174.700 -0.075 0.000 1.109 4 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 4 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 5 R N 1.905 122.358 120.500 -0.078 0.000 2.294 5 R HA 0.656 4.996 4.340 -0.000 0.000 0.319 5 R C -1.220 174.999 176.300 -0.135 0.000 0.984 5 R CA -0.108 55.922 56.100 -0.116 0.000 0.861 5 R CB 0.878 31.130 30.300 -0.080 0.000 1.104 5 R HN 0.684 nan 8.270 nan 0.000 0.451 6 E N 2.599 122.628 120.200 -0.285 0.000 2.212 6 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 6 E C -0.993 175.371 176.600 -0.395 0.000 0.902 6 E CA -0.745 55.469 56.400 -0.310 0.000 0.779 6 E CB 1.915 31.372 29.700 -0.406 0.000 1.172 6 E HN 0.502 nan 8.360 nan 0.000 0.409 7 c N 2.628 121.203 118.600 -0.042 0.000 2.634 7 c HA 0.453 5.023 4.570 -0.000 0.000 0.313 7 c C -0.242 174.039 174.090 0.318 0.000 1.198 7 c CA -0.904 55.496 56.329 0.119 0.000 1.605 7 c CB 0.826 43.424 42.510 0.147 0.000 2.196 7 c HN 0.663 nan 8.230 nan 0.000 0.486 8 I N 2.482 123.264 120.570 0.354 0.000 2.710 8 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 8 I C -0.190 176.057 176.117 0.216 0.000 1.181 8 I CA 0.487 61.945 61.300 0.263 0.000 1.430 8 I CB -0.401 37.699 38.000 0.167 0.000 1.367 8 I HN 0.668 nan 8.210 nan 0.000 0.577 9 Y N 7.810 128.176 120.300 0.110 0.000 2.341 9 Y HA 0.448 4.998 4.550 -0.000 0.000 0.338 9 Y C -1.274 174.703 175.900 0.129 0.000 0.965 9 Y CA -0.845 57.310 58.100 0.091 0.000 1.108 9 Y CB 1.311 39.821 38.460 0.083 0.000 1.180 9 Y HN 0.467 nan 8.280 nan 0.000 0.458 10 Y N 5.903 125.818 120.300 -0.642 0.000 2.433 10 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 10 Y C -1.614 173.970 175.900 -0.526 0.000 1.026 10 Y CA -0.876 56.967 58.100 -0.428 0.000 1.037 10 Y CB 1.339 39.679 38.460 -0.201 0.000 1.245 10 Y HN 0.697 nan 8.280 nan 0.000 0.443 11 N N 3.756 121.933 118.700 -0.872 0.000 2.540 11 N HA 0.407 5.147 4.740 -0.000 0.000 0.275 11 N C -0.018 175.311 175.510 -0.302 0.000 1.053 11 N CA 0.310 53.132 53.050 -0.380 0.000 0.876 11 N CB 1.778 40.209 38.487 -0.093 0.000 1.284 11 N HN 0.819 nan 8.380 nan 0.000 0.518 12 A N 3.162 125.964 122.820 -0.031 0.000 2.070 12 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 12 A C 1.421 179.088 177.584 0.139 0.000 1.159 12 A CA 1.246 53.397 52.037 0.190 0.000 0.656 12 A CB -0.281 18.897 19.000 0.296 0.000 0.800 12 A HN 0.662 nan 8.150 nan 0.000 0.453 13 N N 0.056 118.803 118.700 0.077 0.000 2.320 13 N HA 0.019 4.758 4.740 -0.000 0.000 0.237 13 N C 1.160 176.648 175.510 -0.037 0.000 1.129 13 N CA 0.075 53.114 53.050 -0.020 0.000 0.854 13 N CB -0.254 38.245 38.487 0.020 0.000 1.083 13 N HN 0.699 nan 8.380 nan 0.000 0.504 14 W N -0.423 120.858 121.300 -0.031 0.000 2.341 14 W HA -0.171 4.489 4.660 -0.000 0.000 0.283 14 W C 1.121 177.647 176.519 0.011 0.000 1.215 14 W CA 0.632 57.974 57.345 -0.005 0.000 1.211 14 W CB -0.646 28.792 29.460 -0.037 0.000 1.131 14 W HN 0.296 nan 8.180 nan 0.000 0.552 15 E N 1.129 120.807 120.200 -0.869 0.000 2.015 15 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 15 E C 2.459 178.854 176.600 -0.341 0.000 0.991 15 E CA 1.676 57.510 56.400 -0.944 0.000 0.802 15 E CB -0.377 28.651 29.700 -1.120 0.000 0.759 15 E HN 0.273 nan 8.360 nan 0.000 0.447 16 L N 0.727 121.799 121.223 -0.251 0.000 2.217 16 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 16 L C 2.014 178.854 176.870 -0.049 0.000 1.107 16 L CA 0.921 55.689 54.840 -0.120 0.000 0.783 16 L CB -0.177 41.825 42.059 -0.096 0.000 0.919 16 L HN 0.135 nan 8.230 nan 0.000 0.442 17 E N 0.081 120.272 120.200 -0.015 0.000 2.442 17 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 17 E C -0.208 176.426 176.600 0.057 0.000 1.030 17 E CA -0.212 56.209 56.400 0.036 0.000 0.869 17 E CB 0.236 29.980 29.700 0.074 0.000 0.857 17 E HN 0.185 nan 8.360 nan 0.000 0.505 18 R N 1.384 121.922 120.500 0.063 0.000 3.079 18 R HA -0.143 4.197 4.340 -0.000 0.000 0.254 18 R C -0.236 176.148 176.300 0.139 0.000 0.900 18 R CA 1.053 57.217 56.100 0.106 0.000 0.641 18 R CB -2.391 27.951 30.300 0.069 0.000 1.307 18 R HN 0.407 nan 8.270 nan 0.000 0.477 19 T N -2.954 111.731 114.554 0.218 0.000 2.807 19 T HA 0.581 4.931 4.350 -0.000 0.000 0.277 19 T C 0.294 175.128 174.700 0.224 0.000 1.006 19 T CA -1.130 61.090 62.100 0.199 0.000 1.006 19 T CB 1.490 70.515 68.868 0.261 0.000 1.274 19 T HN 0.224 nan 8.240 nan 0.000 0.569 20 N N 0.358 119.139 118.700 0.135 0.000 2.379 20 N HA 0.160 4.900 4.740 -0.000 0.000 0.260 20 N C 0.822 176.354 175.510 0.036 0.000 1.254 20 N CA -0.584 52.484 53.050 0.030 0.000 0.958 20 N CB 1.166 39.634 38.487 -0.032 0.000 1.208 20 N HN 0.793 nan 8.380 nan 0.000 0.532 21 Q N -0.351 119.248 119.800 -0.334 0.000 2.123 21 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 21 Q C -0.208 175.602 176.000 -0.318 0.000 0.958 21 Q CA 0.731 56.219 55.803 -0.525 0.000 0.841 21 Q CB 0.342 28.564 28.738 -0.860 0.000 0.915 21 Q HN 0.562 nan 8.270 nan 0.000 0.455 22 S N -1.462 114.185 115.700 -0.089 0.000 2.572 22 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 22 S C -0.645 174.026 174.600 0.120 0.000 1.150 22 S CA -0.174 58.056 58.200 0.050 0.000 0.944 22 S CB 1.608 64.829 63.200 0.037 0.000 1.071 22 S HN 0.480 nan 8.310 nan 0.000 0.479 23 G N 2.945 111.864 108.800 0.199 0.000 2.485 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.182 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.182 23 G C -2.086 172.935 174.900 0.201 0.000 1.172 23 G CA -0.574 44.622 45.100 0.160 0.000 0.996 23 G HN 0.795 nan 8.290 nan 0.000 0.496 24 L N 0.181 121.516 121.223 0.186 0.000 2.301 24 L HA 0.790 5.130 4.340 -0.000 0.000 0.264 24 L C -0.425 176.546 176.870 0.167 0.000 1.016 24 L CA -0.788 54.195 54.840 0.238 0.000 0.821 24 L CB 2.368 44.574 42.059 0.245 0.000 1.346 24 L HN 0.658 nan 8.230 nan 0.000 0.429 25 E N 0.930 121.241 120.200 0.185 0.000 2.248 25 E HA 0.415 4.764 4.350 -0.000 0.000 0.267 25 E C -1.249 175.397 176.600 0.077 0.000 0.877 25 E CA -0.842 55.603 56.400 0.076 0.000 0.759 25 E CB 1.934 31.720 29.700 0.144 0.000 1.182 25 E HN 0.432 nan 8.360 nan 0.000 0.418 26 R N 2.521 123.040 120.500 0.032 0.000 2.229 26 R HA 0.333 4.673 4.340 -0.000 0.000 0.328 26 R C -0.806 175.508 176.300 0.023 0.000 1.009 26 R CA -0.463 55.649 56.100 0.020 0.000 0.864 26 R CB 0.703 31.009 30.300 0.010 0.000 1.085 26 R HN 0.465 nan 8.270 nan 0.000 0.453 27 c N 2.849 121.461 118.600 0.020 0.000 2.514 27 c HA 0.225 4.795 4.570 -0.000 0.000 0.392 27 c C 0.349 174.449 174.090 0.016 0.000 1.294 27 c CA -0.495 55.854 56.329 0.034 0.000 1.957 27 c CB -0.079 42.453 42.510 0.037 0.000 2.541 27 c HN 0.693 nan 8.230 nan 0.000 0.569 28 E N 0.661 120.875 120.200 0.022 0.000 2.199 28 E HA 0.648 4.998 4.350 -0.000 0.000 0.269 28 E C -0.154 176.453 176.600 0.011 0.000 0.899 28 E CA -0.202 56.204 56.400 0.011 0.000 0.772 28 E CB 2.154 31.860 29.700 0.009 0.000 1.155 28 E HN 0.938 nan 8.360 nan 0.000 0.408 29 G N 1.167 109.969 108.800 0.003 0.000 2.768 29 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 29 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 29 G C -0.465 174.434 174.900 -0.002 0.000 1.430 29 G CA -0.401 44.700 45.100 0.002 0.000 1.030 29 G HN 0.559 nan 8.290 nan 0.000 0.553 30 E N -0.048 120.152 120.200 -0.000 0.000 2.455 30 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 30 E C 1.811 178.409 176.600 -0.003 0.000 1.245 30 E CA 1.357 57.756 56.400 -0.001 0.000 1.013 30 E CB -0.380 29.320 29.700 0.000 0.000 0.978 30 E HN 1.724 nan 8.360 nan 0.000 0.479 31 Q N 0.099 119.897 119.800 -0.004 0.000 2.029 31 Q HA -0.264 4.076 4.340 -0.000 0.000 0.209 31 Q C 2.056 178.051 176.000 -0.009 0.000 0.999 31 Q CA 2.465 58.264 55.803 -0.007 0.000 0.857 31 Q CB -0.942 27.792 28.738 -0.006 0.000 0.926 31 Q HN 0.828 nan 8.270 nan 0.000 0.415 32 D N -0.333 120.064 120.400 -0.004 0.000 2.218 32 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 32 D C 0.076 176.369 176.300 -0.011 0.000 0.976 32 D CA 1.002 54.999 54.000 -0.005 0.000 0.853 32 D CB 0.139 40.942 40.800 0.006 0.000 0.939 32 D HN 0.425 nan 8.370 nan 0.000 0.481 33 K N -0.023 120.374 120.400 -0.006 0.000 2.166 33 K HA 0.326 4.646 4.320 -0.000 0.000 0.245 33 K C 0.028 176.607 176.600 -0.034 0.000 0.967 33 K CA -0.582 55.705 56.287 0.000 0.000 0.863 33 K CB 1.631 34.154 32.500 0.039 0.000 1.107 33 K HN -0.156 nan 8.250 nan 0.000 0.436 34 R N 1.457 121.929 120.500 -0.047 0.000 2.641 34 R HA 0.324 4.663 4.340 -0.000 0.000 0.269 34 R C -0.543 175.631 176.300 -0.209 0.000 1.074 34 R CA -0.439 55.567 56.100 -0.157 0.000 1.133 34 R CB 0.051 30.226 30.300 -0.209 0.000 1.029 34 R HN 0.321 nan 8.270 nan 0.000 0.488 35 L N 2.186 123.216 121.223 -0.322 0.000 2.386 35 L HA 0.460 4.799 4.340 -0.000 0.000 0.271 35 L C -0.033 176.617 176.870 -0.366 0.000 0.993 35 L CA -0.693 54.000 54.840 -0.246 0.000 0.819 35 L CB 1.658 43.674 42.059 -0.072 0.000 1.294 35 L HN 0.446 nan 8.230 nan 0.000 0.414 36 H N 0.003 119.208 119.070 0.225 0.000 2.797 36 H HA 0.626 5.182 4.556 -0.000 0.000 0.362 36 H C -1.060 174.429 175.328 0.268 0.000 1.183 36 H CA -0.690 55.508 56.048 0.250 0.000 1.197 36 H CB 2.134 32.113 29.762 0.362 0.000 1.835 36 H HN 0.587 nan 8.280 nan 0.000 0.567 37 c N 0.895 119.701 118.600 0.344 0.000 2.505 37 c HA 0.621 5.190 4.570 -0.000 0.000 0.358 37 c C -0.574 173.663 174.090 0.245 0.000 1.226 37 c CA -0.657 55.838 56.329 0.276 0.000 1.900 37 c CB 0.453 43.050 42.510 0.144 0.000 2.306 37 c HN 0.861 nan 8.230 nan 0.000 0.512 38 Y N -0.652 119.661 120.300 0.023 0.000 2.609 38 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 38 Y C -0.775 175.027 175.900 -0.163 0.000 1.129 38 Y CA -0.863 57.097 58.100 -0.235 0.000 1.040 38 Y CB 0.877 39.110 38.460 -0.378 0.000 1.310 38 Y HN 0.917 nan 8.280 nan 0.000 0.460 39 A N 1.760 124.357 122.820 -0.371 0.000 2.498 39 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 39 A C -1.198 176.334 177.584 -0.087 0.000 1.075 39 A CA -0.248 51.584 52.037 -0.341 0.000 0.714 39 A CB 1.488 20.260 19.000 -0.380 0.000 1.299 39 A HN 1.573 nan 8.150 nan 0.000 0.407 40 S N -0.305 115.411 115.700 0.027 0.000 2.541 40 S HA 0.878 5.347 4.470 -0.000 0.000 0.271 40 S C -0.978 173.756 174.600 0.223 0.000 1.133 40 S CA -0.461 57.825 58.200 0.144 0.000 0.876 40 S CB 0.923 64.264 63.200 0.234 0.000 1.105 40 S HN 2.070 nan 8.310 nan 0.000 0.470 41 W N 0.240 121.499 121.300 -0.068 0.000 3.059 41 W HA 0.773 5.433 4.660 -0.000 0.000 0.329 41 W C -1.612 174.985 176.519 0.130 0.000 1.246 41 W CA -1.051 56.268 57.345 -0.044 0.000 1.190 41 W CB 0.728 30.071 29.460 -0.194 0.000 1.423 41 W HN 0.773 nan 8.180 nan 0.000 0.571 42 R N 1.354 122.056 120.500 0.337 0.000 2.828 42 R HA 0.514 4.854 4.340 -0.000 0.000 0.264 42 R C -1.163 175.369 176.300 0.387 0.000 1.022 42 R CA -1.135 55.131 56.100 0.277 0.000 1.021 42 R CB 1.604 32.017 30.300 0.188 0.000 1.163 42 R HN 0.506 nan 8.270 nan 0.000 0.494 43 N N 0.108 119.015 118.700 0.345 0.000 2.839 43 N HA 0.097 4.837 4.740 -0.000 0.000 0.230 43 N C -0.419 175.221 175.510 0.216 0.000 1.388 43 N CA 0.100 53.308 53.050 0.264 0.000 0.747 43 N CB 0.948 39.560 38.487 0.208 0.000 1.411 43 N HN 0.735 nan 8.380 nan 0.000 0.556 44 S N -0.014 115.776 115.700 0.150 0.000 2.425 44 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 44 S C 1.157 175.808 174.600 0.086 0.000 1.024 44 S CA 1.093 59.359 58.200 0.110 0.000 0.951 44 S CB 0.192 63.440 63.200 0.080 0.000 0.796 44 S HN 0.327 nan 8.310 nan 0.000 0.498 45 S N -1.366 114.381 115.700 0.077 0.000 3.053 45 S HA 0.488 4.957 4.470 -0.000 0.000 0.255 45 S C 1.002 175.628 174.600 0.043 0.000 0.976 45 S CA 0.311 58.543 58.200 0.053 0.000 1.159 45 S CB 0.698 63.925 63.200 0.045 0.000 1.110 45 S HN 1.287 nan 8.310 nan 0.000 0.633 46 G N 1.217 110.047 108.800 0.050 0.000 2.253 46 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 46 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 46 G C 0.128 175.042 174.900 0.024 0.000 0.997 46 G CA 0.053 45.170 45.100 0.028 0.000 0.640 46 G HN 0.434 nan 8.290 nan 0.000 0.496 47 T N 1.797 116.376 114.554 0.041 0.000 2.758 47 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 47 T C 0.566 175.303 174.700 0.062 0.000 0.981 47 T CA -0.303 61.816 62.100 0.032 0.000 0.965 47 T CB 1.524 70.409 68.868 0.030 0.000 0.927 47 T HN 0.335 nan 8.240 nan 0.000 0.448 48 I N 3.071 123.666 120.570 0.043 0.000 2.692 48 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 48 I C 0.913 177.087 176.117 0.094 0.000 1.159 48 I CA 0.293 61.646 61.300 0.088 0.000 1.423 48 I CB 0.485 38.478 38.000 -0.012 0.000 1.380 48 I HN 0.558 nan 8.210 nan 0.000 0.580 49 E N 7.515 127.813 120.200 0.164 0.000 2.402 49 E HA 0.285 4.635 4.350 -0.000 0.000 0.244 49 E C -1.022 175.674 176.600 0.161 0.000 0.945 49 E CA -0.713 55.767 56.400 0.133 0.000 0.774 49 E CB 1.015 30.796 29.700 0.134 0.000 1.296 49 E HN 0.510 nan 8.360 nan 0.000 0.414 50 L N 3.878 125.133 121.223 0.054 0.000 2.559 50 L HA -0.066 4.274 4.340 -0.000 0.000 0.282 50 L C 0.955 177.899 176.870 0.124 0.000 1.232 50 L CA 0.141 54.967 54.840 -0.023 0.000 0.885 50 L CB 0.799 42.592 42.059 -0.445 0.000 1.131 50 L HN 0.511 nan 8.230 nan 0.000 0.498 51 V N 2.435 122.450 119.914 0.168 0.000 2.868 51 V HA 0.188 4.308 4.120 -0.000 0.000 0.227 51 V C 0.335 176.603 176.094 0.291 0.000 1.136 51 V CA 0.568 63.004 62.300 0.226 0.000 1.206 51 V CB 0.139 32.072 31.823 0.183 0.000 0.997 51 V HN 0.666 nan 8.190 nan 0.000 0.505 52 K N 0.328 120.854 120.400 0.211 0.000 2.502 52 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 52 K C -1.454 175.072 176.600 -0.124 0.000 0.938 52 K CA -0.645 55.722 56.287 0.134 0.000 0.819 52 K CB 2.872 35.521 32.500 0.248 0.000 1.333 52 K HN 0.140 nan 8.250 nan 0.000 0.434 53 K N 0.496 120.733 120.400 -0.271 0.000 2.375 53 K HA 0.759 5.078 4.320 -0.000 0.000 0.249 53 K C -0.414 175.886 176.600 -0.501 0.000 0.942 53 K CA -0.971 55.001 56.287 -0.526 0.000 0.806 53 K CB 2.296 34.660 32.500 -0.226 0.000 1.227 53 K HN 0.823 nan 8.250 nan 0.000 0.430 54 G N 0.306 108.775 108.800 -0.552 0.000 2.335 54 G HA2 0.192 4.151 3.960 -0.000 0.000 0.291 54 G HA3 0.192 4.151 3.960 -0.000 0.000 0.291 54 G C -1.236 173.863 174.900 0.332 0.000 1.261 54 G CA -0.739 44.419 45.100 0.096 0.000 0.871 54 G HN 0.630 nan 8.290 nan 0.000 0.491 55 c N 0.420 119.293 118.600 0.455 0.000 2.534 55 c HA 0.759 5.328 4.570 -0.000 0.000 0.385 55 c C -0.228 174.245 174.090 0.638 0.000 1.264 55 c CA -0.092 56.506 56.329 0.449 0.000 2.342 55 c CB 0.371 43.051 42.510 0.282 0.000 2.564 55 c HN 0.512 nan 8.230 nan 0.000 0.603 56 W N 3.383 124.878 121.300 0.325 0.000 3.259 56 W HA 0.498 5.158 4.660 -0.000 0.000 0.331 56 W C -1.634 175.047 176.519 0.271 0.000 1.144 56 W CA -0.824 56.685 57.345 0.273 0.000 1.227 56 W CB 0.879 30.528 29.460 0.314 0.000 1.371 56 W HN 0.573 nan 8.180 nan 0.000 0.491 57 L N 4.504 125.659 121.223 -0.113 0.000 2.452 57 L HA 0.016 4.355 4.340 -0.000 0.000 0.267 57 L C 1.235 178.271 176.870 0.277 0.000 1.188 57 L CA 0.064 54.911 54.840 0.012 0.000 0.821 57 L CB 0.122 42.094 42.059 -0.145 0.000 1.102 57 L HN 0.387 nan 8.230 nan 0.000 0.470 58 D N 2.425 123.018 120.400 0.320 0.000 3.683 58 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 58 D C -0.753 175.836 176.300 0.481 0.000 1.100 58 D CA 1.000 55.294 54.000 0.491 0.000 0.742 58 D CB 0.209 41.183 40.800 0.290 0.000 1.168 58 D HN 0.467 nan 8.370 nan 0.000 0.585 59 D N 3.353 124.093 120.400 0.566 0.000 2.764 59 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 59 D C 0.937 177.152 176.300 -0.143 0.000 1.347 59 D CA -0.764 53.351 54.000 0.191 0.000 0.953 59 D CB 0.276 41.210 40.800 0.223 0.000 1.476 59 D HN 0.281 nan 8.370 nan 0.000 0.585 60 F N 3.492 123.076 119.950 -0.609 0.000 2.250 60 F HA -0.084 4.443 4.527 -0.000 0.000 0.301 60 F C 1.297 176.768 175.800 -0.549 0.000 1.077 60 F CA 0.817 58.060 58.000 -1.263 0.000 1.348 60 F CB -0.458 38.004 39.000 -0.897 0.000 1.040 60 F HN 0.172 nan 8.300 nan 0.000 0.509 61 N N 0.623 118.763 118.700 -0.934 0.000 2.364 61 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 61 N C 1.420 176.772 175.510 -0.264 0.000 1.022 61 N CA 1.538 54.236 53.050 -0.587 0.000 0.883 61 N CB -0.541 37.623 38.487 -0.539 0.000 0.965 61 N HN 0.460 nan 8.380 nan 0.000 0.438 62 c N -0.586 117.867 118.600 -0.247 0.000 2.780 62 c HA 0.199 4.769 4.570 -0.000 0.000 0.267 62 c C 1.058 175.245 174.090 0.162 0.000 1.266 62 c CA -1.001 55.233 56.329 -0.159 0.000 1.709 62 c CB -1.400 40.744 42.510 -0.609 0.000 1.975 62 c HN 0.306 nan 8.230 nan 0.000 0.582 63 Y N 3.194 123.540 120.300 0.076 0.000 2.745 63 Y HA 0.006 4.556 4.550 -0.000 0.000 0.335 63 Y C 0.544 176.529 175.900 0.142 0.000 1.212 63 Y CA 0.161 58.383 58.100 0.203 0.000 1.535 63 Y CB 0.038 38.618 38.460 0.201 0.000 1.220 63 Y HN 0.441 nan 8.280 nan 0.000 0.531 64 D N 2.044 122.604 120.400 0.267 0.000 2.947 64 D HA -0.201 4.439 4.640 -0.000 0.000 0.224 64 D C -0.431 175.948 176.300 0.132 0.000 1.132 64 D CA 0.678 54.775 54.000 0.162 0.000 0.801 64 D CB -0.874 40.014 40.800 0.147 0.000 1.097 64 D HN 0.632 nan 8.370 nan 0.000 0.431 65 R N 0.354 120.937 120.500 0.138 0.000 2.310 65 R HA 0.312 4.652 4.340 -0.000 0.000 0.324 65 R C 1.036 177.392 176.300 0.093 0.000 0.955 65 R CA -0.526 55.632 56.100 0.098 0.000 0.830 65 R CB 1.250 31.597 30.300 0.079 0.000 1.154 65 R HN -0.142 nan 8.270 nan 0.000 0.458 66 Q N 1.112 120.955 119.800 0.072 0.000 2.354 66 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 66 Q C -0.394 175.640 176.000 0.056 0.000 0.933 66 Q CA 1.139 56.980 55.803 0.063 0.000 0.901 66 Q CB 0.645 29.413 28.738 0.051 0.000 1.007 66 Q HN 0.541 nan 8.270 nan 0.000 0.495 67 E N -1.465 118.766 120.200 0.051 0.000 2.235 67 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 67 E C -1.099 175.530 176.600 0.047 0.000 0.940 67 E CA -0.765 55.662 56.400 0.045 0.000 0.819 67 E CB 1.876 31.597 29.700 0.035 0.000 1.206 67 E HN -0.097 nan 8.360 nan 0.000 0.409 68 c N 2.659 121.291 118.600 0.052 0.000 2.192 68 c HA 0.313 4.883 4.570 -0.000 0.000 0.337 68 c C -0.439 173.716 174.090 0.109 0.000 1.103 68 c CA -0.208 56.154 56.329 0.056 0.000 1.581 68 c CB -1.377 41.172 42.510 0.065 0.000 2.070 68 c HN 0.362 nan 8.230 nan 0.000 0.485 69 V N 6.593 126.560 119.914 0.087 0.000 2.349 69 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 69 V C 0.650 176.807 176.094 0.105 0.000 1.014 69 V CA -0.467 61.906 62.300 0.122 0.000 0.826 69 V CB 1.114 32.983 31.823 0.078 0.000 1.009 69 V HN 0.981 nan 8.190 nan 0.000 0.431 70 A N 3.479 126.415 122.820 0.193 0.000 2.488 70 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 70 A C 1.212 178.740 177.584 -0.094 0.000 1.083 70 A CA 0.601 52.654 52.037 0.027 0.000 0.768 70 A CB 0.265 19.270 19.000 0.008 0.000 1.017 70 A HN 1.041 nan 8.150 nan 0.000 0.496 71 T N -0.510 113.976 114.554 -0.115 0.000 3.010 71 T HA 0.156 4.505 4.350 -0.000 0.000 0.257 71 T C 0.337 174.955 174.700 -0.137 0.000 1.020 71 T CA -0.195 61.840 62.100 -0.107 0.000 0.938 71 T CB -0.010 68.830 68.868 -0.046 0.000 1.049 71 T HN 0.611 nan 8.240 nan 0.000 0.522 72 E N 2.107 122.194 120.200 -0.188 0.000 2.418 72 E HA 0.108 4.457 4.350 -0.000 0.000 0.261 72 E C 0.896 177.416 176.600 -0.133 0.000 1.070 72 E CA 0.014 56.317 56.400 -0.162 0.000 0.931 72 E CB 0.923 30.500 29.700 -0.205 0.000 0.954 72 E HN 0.468 nan 8.360 nan 0.000 0.439 73 E N 1.095 121.265 120.200 -0.050 0.000 2.023 73 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 73 E C 0.646 177.311 176.600 0.109 0.000 1.003 73 E CA 1.209 57.633 56.400 0.040 0.000 0.809 73 E CB 0.105 29.815 29.700 0.015 0.000 0.755 73 E HN 0.266 nan 8.360 nan 0.000 0.449 74 N N 0.150 118.852 118.700 0.004 0.000 2.679 74 N HA 0.090 4.830 4.740 -0.000 0.000 0.240 74 N C -2.750 172.671 175.510 -0.148 0.000 1.537 74 N CA -0.941 52.110 53.050 0.002 0.000 0.793 74 N CB 0.583 39.084 38.487 0.023 0.000 1.391 74 N HN -0.079 nan 8.380 nan 0.000 0.524 75 P HA 0.235 nan 4.420 nan 0.000 0.274 75 P C 0.712 177.746 177.300 -0.443 0.000 1.237 75 P CA 0.097 62.929 63.100 -0.447 0.000 0.793 75 P CB 1.026 32.316 31.700 -0.683 0.000 0.977 76 Q N 1.132 120.767 119.800 -0.276 0.000 2.163 76 Q HA 0.143 4.483 4.340 -0.000 0.000 0.198 76 Q C 0.970 176.868 176.000 -0.171 0.000 0.954 76 Q CA 1.072 56.779 55.803 -0.160 0.000 0.851 76 Q CB -0.337 28.348 28.738 -0.089 0.000 0.928 76 Q HN 0.404 nan 8.270 nan 0.000 0.459 77 V N 0.947 120.715 119.914 -0.244 0.000 2.444 77 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 77 V C -1.240 174.606 176.094 -0.413 0.000 1.022 77 V CA -1.314 60.851 62.300 -0.225 0.000 0.850 77 V CB 1.088 32.846 31.823 -0.108 0.000 0.992 77 V HN 0.545 nan 8.190 nan 0.000 0.426 78 Y N 4.458 124.392 120.300 -0.609 0.000 2.299 78 Y HA 0.615 5.164 4.550 -0.000 0.000 0.326 78 Y C -0.268 175.173 175.900 -0.766 0.000 1.164 78 Y CA -0.487 57.051 58.100 -0.936 0.000 1.234 78 Y CB 1.267 38.505 38.460 -2.037 0.000 1.219 78 Y HN 0.638 nan 8.280 nan 0.000 0.497 79 F N 3.639 123.280 119.950 -0.515 0.000 2.581 79 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 79 F C -1.207 174.481 175.800 -0.186 0.000 1.113 79 F CA -1.232 56.589 58.000 -0.299 0.000 0.935 79 F CB 1.008 39.834 39.000 -0.292 0.000 1.232 79 F HN 0.699 nan 8.300 nan 0.000 0.445 80 c N 3.520 121.584 118.600 -0.893 0.000 2.898 80 c HA 0.947 5.517 4.570 -0.000 0.000 0.304 80 c C -0.447 173.054 174.090 -0.982 0.000 1.237 80 c CA -1.050 54.910 56.329 -0.615 0.000 1.529 80 c CB 0.509 42.975 42.510 -0.073 0.000 2.021 80 c HN 1.272 nan 8.230 nan 0.000 0.474 81 c N 1.212 119.486 118.600 -0.544 0.000 2.994 81 c HA 1.028 5.598 4.570 -0.000 0.000 0.304 81 c C 0.032 174.069 174.090 -0.089 0.000 1.273 81 c CA -0.316 55.811 56.329 -0.337 0.000 1.537 81 c CB 0.522 42.794 42.510 -0.397 0.000 2.001 81 c HN 1.718 nan 8.230 nan 0.000 0.471 82 c N -0.216 118.413 118.600 0.049 0.000 3.318 82 c HA 0.832 5.402 4.570 -0.000 0.000 0.322 82 c C -1.035 173.216 174.090 0.269 0.000 1.398 82 c CA -0.393 56.013 56.329 0.129 0.000 1.339 82 c CB 1.048 43.604 42.510 0.078 0.000 1.668 82 c HN 1.058 nan 8.230 nan 0.000 0.462 83 E N 0.305 120.641 120.200 0.226 0.000 2.202 83 E HA 0.628 4.978 4.350 -0.000 0.000 0.272 83 E C 0.103 176.753 176.600 0.083 0.000 0.951 83 E CA 0.264 56.767 56.400 0.171 0.000 0.813 83 E CB 1.868 31.663 29.700 0.158 0.000 1.151 83 E HN 1.676 nan 8.360 nan 0.000 0.398 84 G N 2.290 111.110 108.800 0.034 0.000 2.617 84 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 84 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 84 G C -0.838 174.040 174.900 -0.035 0.000 1.214 84 G CA -1.091 44.010 45.100 0.002 0.000 0.796 84 G HN 0.451 nan 8.290 nan 0.000 0.654 85 N N 0.290 118.934 118.700 -0.094 0.000 2.468 85 N HA 0.406 5.146 4.740 -0.000 0.000 0.265 85 N C 0.945 176.371 175.510 -0.139 0.000 1.199 85 N CA 0.460 53.339 53.050 -0.285 0.000 0.928 85 N CB -0.265 38.007 38.487 -0.359 0.000 1.059 85 N HN 0.789 nan 8.380 nan 0.000 0.467 86 F N -1.327 118.648 119.950 0.042 0.000 3.091 86 F HA -0.335 4.192 4.527 -0.000 0.000 0.288 86 F C 1.776 177.594 175.800 0.030 0.000 0.907 86 F CA -0.141 57.881 58.000 0.036 0.000 1.028 86 F CB -2.134 36.881 39.000 0.025 0.000 1.022 86 F HN 0.596 nan 8.300 nan 0.000 0.665 87 c N -0.954 117.730 118.600 0.140 0.000 2.468 87 c HA -0.003 4.567 4.570 -0.000 0.000 0.277 87 c C 2.042 176.188 174.090 0.092 0.000 1.400 87 c CA 0.746 57.136 56.329 0.102 0.000 1.770 87 c CB -0.895 41.663 42.510 0.080 0.000 1.905 87 c HN 0.695 nan 8.230 nan 0.000 0.519 88 N N 1.050 119.810 118.700 0.099 0.000 2.322 88 N HA -0.001 4.738 4.740 -0.000 0.000 0.216 88 N C 1.124 176.693 175.510 0.098 0.000 1.144 88 N CA 0.128 53.224 53.050 0.076 0.000 0.830 88 N CB -0.861 37.633 38.487 0.011 0.000 1.034 88 N HN 0.757 nan 8.380 nan 0.000 0.484 89 E N 0.141 120.398 120.200 0.095 0.000 2.107 89 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 89 E C -0.224 176.376 176.600 -0.001 0.000 0.982 89 E CA 0.651 57.083 56.400 0.054 0.000 0.809 89 E CB 0.313 30.036 29.700 0.038 0.000 0.756 89 E HN 0.116 nan 8.360 nan 0.000 0.459 90 R N -0.415 120.073 120.500 -0.020 0.000 2.778 90 R HA 0.406 4.745 4.340 -0.000 0.000 0.277 90 R C -0.903 175.353 176.300 -0.073 0.000 0.977 90 R CA -0.815 55.184 56.100 -0.168 0.000 0.950 90 R CB 1.126 31.330 30.300 -0.161 0.000 1.165 90 R HN 0.056 nan 8.270 nan 0.000 0.474 91 F N -2.122 117.663 119.950 -0.276 0.000 2.641 91 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 91 F C -0.473 175.125 175.800 -0.338 0.000 1.105 91 F CA -0.901 56.914 58.000 -0.308 0.000 0.964 91 F CB 1.676 40.381 39.000 -0.491 0.000 1.294 91 F HN 0.503 nan 8.300 nan 0.000 0.442 92 T N -1.501 113.101 114.554 0.080 0.000 2.804 92 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 92 T C -1.950 173.004 174.700 0.424 0.000 1.099 92 T CA -0.675 61.501 62.100 0.127 0.000 1.011 92 T CB 1.875 70.768 68.868 0.043 0.000 1.291 92 T HN 1.087 nan 8.240 nan 0.000 0.523 93 H N 0.140 119.366 119.070 0.261 0.000 2.658 93 H HA 0.681 5.237 4.556 -0.000 0.000 0.337 93 H C -1.894 173.536 175.328 0.169 0.000 1.009 93 H CA -1.433 54.789 56.048 0.290 0.000 1.231 93 H CB 1.400 31.357 29.762 0.325 0.000 1.508 93 H HN 0.471 nan 8.280 nan 0.000 0.517 94 L N 8.989 130.448 121.223 0.393 0.000 2.480 94 L HA 0.338 4.678 4.340 -0.000 0.000 0.253 94 L C -2.496 174.496 176.870 0.203 0.000 1.324 94 L CA -1.539 53.465 54.840 0.274 0.000 0.916 94 L CB 1.191 43.340 42.059 0.150 0.000 1.160 94 L HN 0.506 nan 8.230 nan 0.000 0.503 95 P HA 0.162 nan 4.420 nan 0.000 0.270 95 P C -0.746 176.618 177.300 0.107 0.000 1.223 95 P CA 0.031 63.251 63.100 0.199 0.000 0.785 95 P CB 1.038 32.961 31.700 0.371 0.000 0.923 96 E N 1.028 121.262 120.200 0.056 0.000 2.356 96 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 96 E C -2.506 174.108 176.600 0.023 0.000 0.904 96 E CA -2.163 54.258 56.400 0.035 0.000 0.757 96 E CB 1.155 30.867 29.700 0.020 0.000 1.232 96 E HN 0.298 nan 8.360 nan 0.000 0.442 97 P HA 0.240 nan 4.420 nan 0.000 0.264 97 P C -0.398 176.903 177.300 0.003 0.000 1.183 97 P CA 0.238 63.346 63.100 0.013 0.000 0.763 97 P CB 0.603 32.311 31.700 0.014 0.000 0.807 98 G N 0.000 108.799 108.800 -0.002 0.000 5.446 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 98 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925