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 2goo_1_C DATA FIRST_RESID 8 DATA SEQUENCE TQEcLFFNAN WERDRTNQTG VEPcYGDKDK RRHcFATWKN ISGSIEIVKQ DATA SEQUENCE GcWLDDINcY DRTDcIEKKD SPEVYFccCE GNMCNEKFSY FP 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.677 174.700 -0.038 0.000 1.109 8 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 8 T CB 0.000 68.874 68.868 0.010 0.000 0.612 9 Q N 1.297 121.071 119.800 -0.043 0.000 2.339 9 Q HA 0.140 4.481 4.340 0.001 0.000 0.205 9 Q C 0.807 176.743 176.000 -0.107 0.000 0.925 9 Q CA 0.546 56.302 55.803 -0.078 0.000 0.898 9 Q CB 0.668 29.375 28.738 -0.051 0.000 1.013 9 Q HN 0.828 nan 8.270 nan 0.000 0.504 10 E N -1.362 118.803 120.200 -0.058 0.000 2.433 10 E HA 0.582 4.932 4.350 0.001 0.000 0.278 10 E C -1.374 175.225 176.600 -0.002 0.000 0.976 10 E CA -0.960 55.412 56.400 -0.047 0.000 0.793 10 E CB 1.784 31.458 29.700 -0.042 0.000 1.311 10 E HN -0.081 nan 8.360 nan 0.000 0.460 11 c N 0.654 119.266 118.600 0.020 0.000 3.090 11 c HA 0.490 5.060 4.570 0.001 0.000 0.305 11 c C -0.671 173.455 174.090 0.061 0.000 1.292 11 c CA -0.809 55.547 56.329 0.045 0.000 1.482 11 c CB 1.448 44.004 42.510 0.077 0.000 1.897 11 c HN 0.826 nan 8.230 nan 0.000 0.469 12 L N 2.155 123.406 121.223 0.046 0.000 2.416 12 L HA 0.461 4.801 4.340 0.001 0.000 0.272 12 L C -0.559 176.381 176.870 0.116 0.000 1.161 12 L CA 0.472 55.353 54.840 0.068 0.000 0.845 12 L CB 0.081 42.155 42.059 0.024 0.000 1.119 12 L HN 0.621 nan 8.230 nan 0.000 0.464 13 F N 5.919 125.878 119.950 0.016 0.000 2.469 13 F HA 0.604 5.131 4.527 0.000 0.000 0.332 13 F C -1.381 174.488 175.800 0.116 0.000 1.103 13 F CA -0.846 57.174 58.000 0.034 0.000 0.979 13 F CB 1.240 40.255 39.000 0.025 0.000 1.137 13 F HN 0.360 nan 8.300 nan 0.000 0.463 14 F N 5.894 125.265 119.950 -0.966 0.000 2.596 14 F HA 0.402 4.929 4.527 0.001 0.000 0.311 14 F C -1.659 173.619 175.800 -0.870 0.000 1.116 14 F CA -0.637 56.876 58.000 -0.812 0.000 0.957 14 F CB 1.368 40.161 39.000 -0.345 0.000 1.250 14 F HN 0.509 nan 8.300 nan 0.000 0.444 15 N N 4.007 122.055 118.700 -1.086 0.000 2.576 15 N HA 0.433 5.173 4.740 0.001 0.000 0.269 15 N C 0.191 175.523 175.510 -0.295 0.000 1.058 15 N CA 0.223 53.023 53.050 -0.417 0.000 0.860 15 N CB 1.727 40.147 38.487 -0.112 0.000 1.249 15 N HN 0.736 nan 8.380 nan 0.000 0.525 16 A N 3.328 126.168 122.820 0.034 0.000 2.032 16 A HA -0.161 4.159 4.320 0.001 0.000 0.221 16 A C 1.460 179.129 177.584 0.141 0.000 1.165 16 A CA 1.442 53.622 52.037 0.240 0.000 0.645 16 A CB -0.378 18.839 19.000 0.363 0.000 0.807 16 A HN 0.722 nan 8.150 nan 0.000 0.453 17 N N -0.213 118.543 118.700 0.093 0.000 2.370 17 N HA 0.000 4.741 4.740 0.001 0.000 0.198 17 N C 1.262 176.757 175.510 -0.024 0.000 1.156 17 N CA 0.550 53.608 53.050 0.013 0.000 0.839 17 N CB -0.154 38.364 38.487 0.052 0.000 0.989 17 N HN 0.831 nan 8.380 nan 0.000 0.468 18 W N 0.429 121.701 121.300 -0.045 0.000 2.325 18 W HA -0.184 4.476 4.660 0.001 0.000 0.299 18 W C 1.116 177.634 176.519 -0.001 0.000 1.215 18 W CA 0.786 58.119 57.345 -0.021 0.000 1.244 18 W CB -0.734 28.686 29.460 -0.067 0.000 1.140 18 W HN 0.202 nan 8.180 nan 0.000 0.523 19 E N 0.752 120.326 120.200 -1.043 0.000 2.150 19 E HA -0.211 4.139 4.350 0.001 0.000 0.193 19 E C 2.583 178.948 176.600 -0.391 0.000 0.985 19 E CA 1.584 57.386 56.400 -0.997 0.000 0.814 19 E CB -0.188 28.755 29.700 -1.262 0.000 0.752 19 E HN 0.299 nan 8.360 nan 0.000 0.466 20 R N 0.444 120.779 120.500 -0.274 0.000 2.066 20 R HA -0.095 4.246 4.340 0.001 0.000 0.224 20 R C 1.201 177.468 176.300 -0.054 0.000 1.122 20 R CA 1.629 57.651 56.100 -0.130 0.000 0.974 20 R CB -0.013 30.230 30.300 -0.095 0.000 0.871 20 R HN 0.030 nan 8.270 nan 0.000 0.435 21 D N 0.668 121.060 120.400 -0.014 0.000 2.269 21 D HA -0.069 4.572 4.640 0.001 0.000 0.208 21 D C 0.048 176.387 176.300 0.066 0.000 0.963 21 D CA 0.565 54.593 54.000 0.047 0.000 0.864 21 D CB 0.117 40.976 40.800 0.097 0.000 0.936 21 D HN 0.148 nan 8.370 nan 0.000 0.505 22 R N 0.019 120.561 120.500 0.071 0.000 3.418 22 R HA -0.122 4.218 4.340 0.001 0.000 0.274 22 R C 0.362 176.754 176.300 0.154 0.000 1.108 22 R CA 0.811 56.975 56.100 0.107 0.000 0.741 22 R CB -3.327 27.011 30.300 0.064 0.000 1.223 22 R HN 0.440 nan 8.270 nan 0.000 0.434 23 T N -3.470 111.220 114.554 0.226 0.000 2.844 23 T HA 0.537 4.888 4.350 0.001 0.000 0.274 23 T C 0.525 175.387 174.700 0.269 0.000 0.991 23 T CA -0.879 61.353 62.100 0.221 0.000 0.983 23 T CB 1.767 70.784 68.868 0.247 0.000 1.310 23 T HN 0.100 nan 8.240 nan 0.000 0.596 24 N N 0.706 119.524 118.700 0.197 0.000 2.483 24 N HA 0.128 4.868 4.740 0.001 0.000 0.269 24 N C 0.862 176.455 175.510 0.138 0.000 1.209 24 N CA -0.300 52.819 53.050 0.115 0.000 0.969 24 N CB 1.636 40.167 38.487 0.072 0.000 1.173 24 N HN 0.800 nan 8.380 nan 0.000 0.475 25 Q N 0.017 119.613 119.800 -0.340 0.000 2.134 25 Q HA 0.005 4.346 4.340 0.001 0.000 0.195 25 Q C -0.076 175.539 176.000 -0.641 0.000 0.958 25 Q CA 0.896 56.275 55.803 -0.707 0.000 0.840 25 Q CB 0.470 28.433 28.738 -1.291 0.000 0.918 25 Q HN 0.596 nan 8.270 nan 0.000 0.467 26 T N -1.530 112.871 114.554 -0.255 0.000 2.932 26 T HA 0.637 4.987 4.350 0.001 0.000 0.318 26 T C -0.805 173.971 174.700 0.127 0.000 1.265 26 T CA 0.008 62.075 62.100 -0.055 0.000 1.036 26 T CB 1.683 70.563 68.868 0.020 0.000 1.209 26 T HN 0.547 nan 8.240 nan 0.000 0.484 27 G N 1.397 110.320 108.800 0.205 0.000 2.441 27 G HA2 0.387 4.348 3.960 0.001 0.000 0.222 27 G HA3 0.387 4.348 3.960 0.001 0.000 0.222 27 G C -1.804 173.196 174.900 0.167 0.000 1.254 27 G CA 0.089 45.281 45.100 0.153 0.000 0.959 27 G HN 0.992 nan 8.290 nan 0.000 0.474 28 V N 0.853 120.827 119.914 0.100 0.000 2.513 28 V HA 0.715 4.836 4.120 0.001 0.000 0.299 28 V C -0.230 175.882 176.094 0.030 0.000 1.035 28 V CA -0.450 61.891 62.300 0.069 0.000 0.889 28 V CB 1.608 33.447 31.823 0.026 0.000 0.988 28 V HN 0.830 nan 8.190 nan 0.000 0.440 29 E N 5.711 125.932 120.200 0.034 0.000 2.218 29 E HA 0.498 4.849 4.350 0.001 0.000 0.263 29 E C -2.832 173.732 176.600 -0.061 0.000 0.879 29 E CA -2.143 54.239 56.400 -0.030 0.000 0.762 29 E CB 2.578 32.286 29.700 0.013 0.000 1.166 29 E HN 0.426 nan 8.360 nan 0.000 0.415 30 P HA 0.141 nan 4.420 nan 0.000 0.276 30 P C -0.877 176.144 177.300 -0.465 0.000 1.230 30 P CA -0.477 62.450 63.100 -0.289 0.000 0.776 30 P CB 0.655 32.172 31.700 -0.304 0.000 0.888 31 c N 3.898 122.223 118.600 -0.459 0.000 2.295 31 c HA 0.499 5.070 4.570 0.001 0.000 0.331 31 c C -0.212 173.579 174.090 -0.498 0.000 1.280 31 c CA -0.354 55.770 56.329 -0.341 0.000 1.746 31 c CB -1.063 41.384 42.510 -0.106 0.000 2.328 31 c HN 0.525 nan 8.230 nan 0.000 0.521 32 Y N 0.952 121.267 120.300 0.025 0.000 2.468 32 Y HA 0.738 5.289 4.550 0.001 0.000 0.342 32 Y C 0.727 176.630 175.900 0.005 0.000 1.021 32 Y CA -0.297 57.809 58.100 0.010 0.000 1.079 32 Y CB 1.976 40.439 38.460 0.005 0.000 1.226 32 Y HN 0.861 nan 8.280 nan 0.000 0.460 33 G N 0.815 109.713 108.800 0.163 0.000 2.708 33 G HA2 0.404 4.365 3.960 0.001 0.000 0.289 33 G HA3 0.404 4.365 3.960 0.001 0.000 0.289 33 G C -1.446 173.494 174.900 0.067 0.000 1.416 33 G CA -0.654 44.494 45.100 0.080 0.000 0.829 33 G HN 0.455 nan 8.290 nan 0.000 0.480 34 D N -0.341 120.083 120.400 0.040 0.000 2.277 34 D HA 0.215 4.856 4.640 0.001 0.000 0.279 34 D C 0.605 176.919 176.300 0.024 0.000 1.197 34 D CA 0.091 54.108 54.000 0.029 0.000 1.037 34 D CB 0.318 41.131 40.800 0.022 0.000 1.128 34 D HN 0.183 nan 8.370 nan 0.000 0.531 35 K N 1.708 122.119 120.400 0.018 0.000 2.166 35 K HA 0.048 4.368 4.320 0.001 0.000 0.273 35 K C -0.992 175.616 176.600 0.015 0.000 1.095 35 K CA 0.044 56.340 56.287 0.015 0.000 0.985 35 K CB -0.241 32.266 32.500 0.012 0.000 1.172 35 K HN 0.247 nan 8.250 nan 0.000 0.401 36 D N 2.673 123.080 120.400 0.012 0.000 3.142 36 D HA -0.185 4.455 4.640 0.001 0.000 0.221 36 D C -0.616 175.689 176.300 0.007 0.000 1.193 36 D CA 1.344 55.347 54.000 0.006 0.000 0.900 36 D CB -0.350 40.452 40.800 0.003 0.000 0.886 36 D HN 0.468 nan 8.370 nan 0.000 0.399 37 K N 0.995 121.397 120.400 0.005 0.000 2.443 37 K HA 0.537 4.857 4.320 0.001 0.000 0.251 37 K C 0.591 177.171 176.600 -0.032 0.000 0.972 37 K CA -0.970 55.325 56.287 0.012 0.000 0.833 37 K CB 2.347 34.869 32.500 0.038 0.000 1.317 37 K HN -0.015 nan 8.250 nan 0.000 0.441 38 R N 1.197 121.661 120.500 -0.060 0.000 2.637 38 R HA 0.298 4.638 4.340 0.001 0.000 0.269 38 R C -0.035 176.089 176.300 -0.294 0.000 1.089 38 R CA -0.243 55.746 56.100 -0.185 0.000 1.177 38 R CB 0.562 30.717 30.300 -0.240 0.000 1.091 38 R HN 0.396 nan 8.270 nan 0.000 0.540 39 R N 0.295 120.572 120.500 -0.371 0.000 2.740 39 R HA 0.397 4.738 4.340 0.001 0.000 0.282 39 R C -0.894 175.173 176.300 -0.387 0.000 0.969 39 R CA -0.710 55.203 56.100 -0.313 0.000 0.918 39 R CB 1.998 32.235 30.300 -0.105 0.000 1.175 39 R HN 0.666 nan 8.270 nan 0.000 0.464 40 H N -0.799 118.407 119.070 0.227 0.000 2.894 40 H HA 0.533 5.090 4.556 0.000 0.000 0.368 40 H C -0.810 174.694 175.328 0.294 0.000 1.181 40 H CA -0.851 55.360 56.048 0.270 0.000 1.146 40 H CB 1.703 31.701 29.762 0.393 0.000 1.839 40 H HN 0.433 nan 8.280 nan 0.000 0.557 41 c N 1.485 120.304 118.600 0.365 0.000 2.562 41 c HA 0.680 5.251 4.570 0.001 0.000 0.332 41 c C -0.894 173.334 174.090 0.230 0.000 1.201 41 c CA -0.866 55.625 56.329 0.271 0.000 1.803 41 c CB 0.159 42.737 42.510 0.112 0.000 2.328 41 c HN 0.732 nan 8.230 nan 0.000 0.500 42 F N -0.026 119.930 119.950 0.009 0.000 2.613 42 F HA 0.880 5.407 4.527 0.001 0.000 0.310 42 F C -0.533 175.150 175.800 -0.196 0.000 1.085 42 F CA -0.888 56.953 58.000 -0.264 0.000 0.945 42 F CB 1.044 39.825 39.000 -0.366 0.000 1.298 42 F HN 0.739 nan 8.300 nan 0.000 0.455 43 A N 1.685 124.290 122.820 -0.358 0.000 2.371 43 A HA 0.747 5.067 4.320 0.001 0.000 0.311 43 A C -1.073 176.505 177.584 -0.010 0.000 1.068 43 A CA -0.706 51.129 52.037 -0.336 0.000 0.744 43 A CB 1.627 20.360 19.000 -0.445 0.000 1.239 43 A HN 0.997 nan 8.150 nan 0.000 0.435 44 T N 2.082 116.711 114.554 0.125 0.000 2.881 44 T HA 0.715 5.066 4.350 0.001 0.000 0.290 44 T C -1.400 173.436 174.700 0.226 0.000 1.000 44 T CA -0.194 62.039 62.100 0.223 0.000 0.978 44 T CB 0.479 69.585 68.868 0.398 0.000 0.997 44 T HN 1.305 nan 8.240 nan 0.000 0.443 45 W N 2.744 123.995 121.300 -0.080 0.000 3.005 45 W HA 0.774 5.435 4.660 0.001 0.000 0.343 45 W C -2.020 174.528 176.519 0.048 0.000 1.243 45 W CA -1.143 56.145 57.345 -0.096 0.000 1.186 45 W CB 0.848 30.146 29.460 -0.269 0.000 1.453 45 W HN 0.522 nan 8.180 nan 0.000 0.575 46 K N 1.462 121.980 120.400 0.197 0.000 2.270 46 K HA 0.355 4.676 4.320 0.001 0.000 0.255 46 K C -1.325 175.349 176.600 0.124 0.000 0.936 46 K CA -1.047 55.325 56.287 0.141 0.000 0.809 46 K CB 1.773 34.346 32.500 0.121 0.000 1.131 46 K HN 0.444 nan 8.250 nan 0.000 0.427 47 N N 3.275 121.970 118.700 -0.008 0.000 2.564 47 N HA 0.274 5.014 4.740 0.001 0.000 0.248 47 N C -1.332 174.198 175.510 0.033 0.000 0.986 47 N CA -0.462 52.540 53.050 -0.081 0.000 0.921 47 N CB 0.457 38.690 38.487 -0.424 0.000 1.136 47 N HN 0.438 nan 8.380 nan 0.000 0.509 48 I N 2.997 123.588 120.570 0.035 0.000 2.268 48 I HA 0.166 4.336 4.170 0.001 0.000 0.290 48 I C 0.984 177.118 176.117 0.028 0.000 1.125 48 I CA -0.270 61.055 61.300 0.042 0.000 1.236 48 I CB 0.452 38.476 38.000 0.040 0.000 1.469 48 I HN 0.662 nan 8.210 nan 0.000 0.512 49 S N 4.138 119.858 115.700 0.034 0.000 3.011 49 S HA -0.239 4.232 4.470 0.001 0.000 0.278 49 S C 1.189 175.800 174.600 0.019 0.000 1.300 49 S CA 1.578 59.796 58.200 0.030 0.000 1.248 49 S CB -0.976 62.240 63.200 0.026 0.000 1.517 49 S HN 1.226 nan 8.310 nan 0.000 0.685 50 G N -1.000 107.802 108.800 0.005 0.000 2.738 50 G HA2 -0.051 3.910 3.960 0.001 0.000 0.195 50 G HA3 -0.051 3.910 3.960 0.001 0.000 0.195 50 G C -0.139 174.749 174.900 -0.021 0.000 1.001 50 G CA 0.274 45.370 45.100 -0.007 0.000 0.759 50 G HN 1.829 nan 8.290 nan 0.000 0.494 51 S N 1.498 117.191 115.700 -0.012 0.000 2.473 51 S HA 0.674 5.144 4.470 0.001 0.000 0.312 51 S C 0.443 175.038 174.600 -0.008 0.000 1.087 51 S CA -0.576 57.615 58.200 -0.014 0.000 1.077 51 S CB 0.663 63.862 63.200 -0.002 0.000 1.065 51 S HN 0.403 nan 8.310 nan 0.000 0.510 52 I N 2.639 123.191 120.570 -0.030 0.000 2.683 52 I HA 0.056 4.227 4.170 0.001 0.000 0.286 52 I C 0.855 176.980 176.117 0.012 0.000 1.175 52 I CA 0.608 61.902 61.300 -0.010 0.000 1.429 52 I CB 0.357 38.295 38.000 -0.103 0.000 1.371 52 I HN 0.698 nan 8.210 nan 0.000 0.569 53 E N 7.610 127.857 120.200 0.078 0.000 2.325 53 E HA 0.370 4.721 4.350 0.001 0.000 0.248 53 E C -0.756 175.897 176.600 0.088 0.000 0.912 53 E CA -0.632 55.803 56.400 0.060 0.000 0.782 53 E CB 0.903 30.648 29.700 0.075 0.000 1.264 53 E HN 0.473 nan 8.360 nan 0.000 0.417 54 I N 4.293 124.839 120.570 -0.041 0.000 2.618 54 I HA -0.043 4.127 4.170 0.001 0.000 0.284 54 I C 1.024 177.135 176.117 -0.011 0.000 1.146 54 I CA -0.010 61.219 61.300 -0.119 0.000 1.425 54 I CB 1.084 38.800 38.000 -0.473 0.000 1.383 54 I HN 0.472 nan 8.210 nan 0.000 0.562 55 V N 5.234 125.215 119.914 0.112 0.000 2.627 55 V HA 0.160 4.281 4.120 0.001 0.000 0.239 55 V C 0.559 176.829 176.094 0.293 0.000 1.077 55 V CA 0.878 63.307 62.300 0.215 0.000 1.103 55 V CB -0.152 31.783 31.823 0.186 0.000 0.802 55 V HN 0.677 nan 8.190 nan 0.000 0.482 56 K N -0.132 120.405 120.400 0.230 0.000 2.546 56 K HA 0.643 4.963 4.320 0.001 0.000 0.264 56 K C -1.421 175.110 176.600 -0.116 0.000 0.937 56 K CA -0.448 55.956 56.287 0.195 0.000 0.833 56 K CB 2.887 35.633 32.500 0.410 0.000 1.378 56 K HN 0.127 nan 8.250 nan 0.000 0.432 57 Q N -0.120 119.491 119.800 -0.316 0.000 2.389 57 Q HA 0.757 5.097 4.340 0.001 0.000 0.277 57 Q C -0.833 174.858 176.000 -0.515 0.000 1.082 57 Q CA -0.752 54.656 55.803 -0.658 0.000 0.810 57 Q CB 2.689 31.242 28.738 -0.308 0.000 1.374 57 Q HN 0.842 nan 8.270 nan 0.000 0.422 58 G N -0.186 108.255 108.800 -0.599 0.000 2.335 58 G HA2 0.256 4.217 3.960 0.001 0.000 0.291 58 G HA3 0.256 4.217 3.960 0.001 0.000 0.291 58 G C -1.281 173.804 174.900 0.308 0.000 1.261 58 G CA -0.698 44.473 45.100 0.118 0.000 0.871 58 G HN 0.690 nan 8.290 nan 0.000 0.491 59 c N 0.306 119.168 118.600 0.438 0.000 2.534 59 c HA 0.758 5.329 4.570 0.001 0.000 0.385 59 c C -0.129 174.357 174.090 0.659 0.000 1.264 59 c CA -0.235 56.352 56.329 0.430 0.000 2.342 59 c CB 0.487 43.137 42.510 0.234 0.000 2.564 59 c HN 0.506 nan 8.230 nan 0.000 0.603 60 W N 3.038 124.547 121.300 0.349 0.000 2.839 60 W HA 0.539 5.200 4.660 0.001 0.000 0.334 60 W C -1.408 175.264 176.519 0.256 0.000 1.064 60 W CA -0.820 56.712 57.345 0.312 0.000 1.236 60 W CB 0.978 30.675 29.460 0.395 0.000 1.405 60 W HN 0.589 nan 8.180 nan 0.000 0.478 61 L N 4.446 125.603 121.223 -0.109 0.000 2.467 61 L HA -0.001 4.339 4.340 0.001 0.000 0.270 61 L C 1.236 178.209 176.870 0.172 0.000 1.205 61 L CA 0.131 54.951 54.840 -0.033 0.000 0.828 61 L CB 0.121 42.091 42.059 -0.149 0.000 1.101 61 L HN 0.377 nan 8.230 nan 0.000 0.479 62 D N 2.481 122.985 120.400 0.173 0.000 3.264 62 D HA -0.189 4.451 4.640 0.001 0.000 0.213 62 D C -0.770 175.783 176.300 0.421 0.000 1.112 62 D CA 0.980 55.190 54.000 0.350 0.000 0.777 62 D CB 0.264 41.193 40.800 0.214 0.000 1.156 62 D HN 0.442 nan 8.370 nan 0.000 0.556 63 D N 4.374 125.159 120.400 0.641 0.000 2.763 63 D HA 0.092 4.733 4.640 0.001 0.000 0.235 63 D C 1.083 177.352 176.300 -0.052 0.000 1.334 63 D CA -0.677 53.489 54.000 0.277 0.000 0.950 63 D CB 0.984 42.074 40.800 0.484 0.000 1.433 63 D HN 0.362 nan 8.370 nan 0.000 0.580 64 I N 3.297 123.629 120.570 -0.395 0.000 2.315 64 I HA -0.262 3.909 4.170 0.001 0.000 0.251 64 I C 1.523 177.398 176.117 -0.403 0.000 1.125 64 I CA 0.979 61.769 61.300 -0.851 0.000 1.392 64 I CB 0.151 37.838 38.000 -0.522 0.000 1.065 64 I HN 0.387 nan 8.210 nan 0.000 0.424 65 N N -0.344 118.265 118.700 -0.153 0.000 2.550 65 N HA -0.090 4.651 4.740 0.001 0.000 0.186 65 N C 1.271 176.759 175.510 -0.037 0.000 1.110 65 N CA 1.206 54.226 53.050 -0.049 0.000 0.912 65 N CB -0.049 38.449 38.487 0.019 0.000 0.968 65 N HN 0.473 nan 8.380 nan 0.000 0.448 66 c N -0.478 118.064 118.600 -0.097 0.000 3.228 66 c HA 0.253 4.823 4.570 0.001 0.000 0.290 66 c C 0.552 174.647 174.090 0.008 0.000 1.301 66 c CA -1.026 55.197 56.329 -0.176 0.000 1.703 66 c CB -1.213 40.957 42.510 -0.567 0.000 2.141 66 c HN 0.173 nan 8.230 nan 0.000 0.656 67 Y N 3.072 123.323 120.300 -0.081 0.000 2.810 67 Y HA 0.065 4.615 4.550 0.001 0.000 0.332 67 Y C 1.026 176.955 175.900 0.048 0.000 1.243 67 Y CA 0.702 58.838 58.100 0.060 0.000 1.537 67 Y CB -0.311 38.195 38.460 0.077 0.000 1.265 67 Y HN 0.409 nan 8.280 nan 0.000 0.572 68 D N 1.678 122.178 120.400 0.166 0.000 2.751 68 D HA -0.268 4.373 4.640 0.001 0.000 0.233 68 D C -0.224 176.122 176.300 0.078 0.000 1.149 68 D CA 0.771 54.829 54.000 0.096 0.000 0.682 68 D CB -0.638 40.214 40.800 0.086 0.000 1.068 68 D HN 0.571 nan 8.370 nan 0.000 0.429 69 R N -0.537 120.010 120.500 0.078 0.000 2.387 69 R HA 0.397 4.738 4.340 0.001 0.000 0.314 69 R C 1.161 177.484 176.300 0.039 0.000 0.958 69 R CA -0.452 55.674 56.100 0.044 0.000 0.846 69 R CB 1.234 31.550 30.300 0.026 0.000 1.147 69 R HN -0.114 nan 8.270 nan 0.000 0.447 70 T N -0.283 114.282 114.554 0.019 0.000 3.015 70 T HA 0.073 4.424 4.350 0.001 0.000 0.250 70 T C 0.138 174.835 174.700 -0.006 0.000 1.057 70 T CA 0.401 62.509 62.100 0.012 0.000 1.066 70 T CB 0.279 69.151 68.868 0.006 0.000 0.959 70 T HN 0.452 nan 8.240 nan 0.000 0.488 71 D N 0.354 120.740 120.400 -0.022 0.000 2.269 71 D HA 0.325 4.966 4.640 0.001 0.000 0.244 71 D C -0.993 175.280 176.300 -0.045 0.000 0.992 71 D CA -0.518 53.454 54.000 -0.046 0.000 0.894 71 D CB 1.985 42.736 40.800 -0.081 0.000 1.248 71 D HN 0.042 nan 8.370 nan 0.000 0.468 72 c N 3.126 121.703 118.600 -0.038 0.000 2.135 72 c HA 0.479 5.050 4.570 0.001 0.000 0.345 72 c C -0.192 173.915 174.090 0.028 0.000 1.067 72 c CA -0.414 55.907 56.329 -0.013 0.000 1.517 72 c CB -2.092 40.426 42.510 0.014 0.000 1.923 72 c HN 0.312 nan 8.230 nan 0.000 0.466 73 I N 4.034 124.607 120.570 0.005 0.000 2.436 73 I HA 0.298 4.468 4.170 0.001 0.000 0.289 73 I C -0.325 175.871 176.117 0.131 0.000 1.010 73 I CA -0.358 60.957 61.300 0.026 0.000 1.098 73 I CB 1.777 39.680 38.000 -0.162 0.000 1.266 73 I HN 0.423 nan 8.210 nan 0.000 0.434 74 E N 6.108 126.499 120.200 0.318 0.000 2.129 74 E HA 0.159 4.510 4.350 0.001 0.000 0.283 74 E C -0.054 176.704 176.600 0.264 0.000 1.080 74 E CA 0.230 56.824 56.400 0.324 0.000 0.867 74 E CB 0.780 30.766 29.700 0.476 0.000 1.056 74 E HN 0.424 nan 8.360 nan 0.000 0.404 75 K N 3.118 123.601 120.400 0.139 0.000 2.354 75 K HA 0.152 4.473 4.320 0.001 0.000 0.194 75 K C -0.029 176.602 176.600 0.051 0.000 1.038 75 K CA -0.006 56.323 56.287 0.070 0.000 1.052 75 K CB 0.445 32.975 32.500 0.049 0.000 0.861 75 K HN 0.315 nan 8.250 nan 0.000 0.535 76 K N 1.832 122.278 120.400 0.076 0.000 2.270 76 K HA 0.028 4.348 4.320 0.001 0.000 0.276 76 K C -0.590 176.057 176.600 0.078 0.000 1.023 76 K CA -0.208 56.105 56.287 0.043 0.000 0.955 76 K CB 0.730 33.231 32.500 0.003 0.000 0.975 76 K HN -0.057 nan 8.250 nan 0.000 0.471 77 D N 1.460 121.886 120.400 0.043 0.000 2.371 77 D HA -0.047 4.593 4.640 0.001 0.000 0.256 77 D C -0.346 175.995 176.300 0.068 0.000 1.193 77 D CA 0.278 54.323 54.000 0.075 0.000 0.881 77 D CB 0.377 41.198 40.800 0.036 0.000 1.143 77 D HN 0.516 nan 8.370 nan 0.000 0.473 78 S N 2.870 118.681 115.700 0.185 0.000 3.245 78 S HA -0.164 4.306 4.470 0.001 0.000 0.306 78 S C -2.263 172.216 174.600 -0.201 0.000 0.878 78 S CA -0.514 57.705 58.200 0.032 0.000 1.354 78 S CB -1.544 61.714 63.200 0.096 0.000 0.969 78 S HN 0.368 nan 8.310 nan 0.000 0.493 79 P HA 0.404 nan 4.420 nan 0.000 0.278 79 P C 0.796 177.790 177.300 -0.510 0.000 1.258 79 P CA -0.731 62.095 63.100 -0.456 0.000 0.811 79 P CB 0.536 31.936 31.700 -0.499 0.000 1.063 80 E N -0.622 119.415 120.200 -0.272 0.000 2.150 80 E HA 0.012 4.363 4.350 0.001 0.000 0.193 80 E C -0.053 176.465 176.600 -0.135 0.000 0.985 80 E CA 0.821 57.129 56.400 -0.153 0.000 0.814 80 E CB 0.033 29.682 29.700 -0.085 0.000 0.752 80 E HN 0.121 nan 8.360 nan 0.000 0.466 81 V N 1.525 121.309 119.914 -0.216 0.000 2.483 81 V HA 0.205 4.326 4.120 0.001 0.000 0.297 81 V C -1.083 174.817 176.094 -0.323 0.000 1.027 81 V CA -0.919 61.286 62.300 -0.158 0.000 0.855 81 V CB 0.709 32.481 31.823 -0.084 0.000 0.995 81 V HN 0.032 nan 8.190 nan 0.000 0.424 82 Y N 4.491 124.430 120.300 -0.601 0.000 2.301 82 Y HA 0.685 5.236 4.550 0.001 0.000 0.325 82 Y C -0.261 175.127 175.900 -0.853 0.000 1.203 82 Y CA -0.917 56.632 58.100 -0.919 0.000 1.255 82 Y CB 1.107 38.506 38.460 -1.768 0.000 1.232 82 Y HN 0.624 nan 8.280 nan 0.000 0.501 83 F N 2.735 122.338 119.950 -0.578 0.000 2.628 83 F HA 0.652 5.180 4.527 0.001 0.000 0.309 83 F C -1.350 174.373 175.800 -0.129 0.000 1.108 83 F CA -1.237 56.577 58.000 -0.311 0.000 0.971 83 F CB 1.100 39.959 39.000 -0.236 0.000 1.279 83 F HN 0.754 nan 8.300 nan 0.000 0.441 84 c N 2.757 120.815 118.600 -0.903 0.000 3.173 84 c HA 0.930 5.500 4.570 0.001 0.000 0.310 84 c C -0.593 172.893 174.090 -1.006 0.000 1.306 84 c CA -1.028 54.913 56.329 -0.646 0.000 1.426 84 c CB 0.711 43.165 42.510 -0.092 0.000 1.800 84 c HN 1.332 nan 8.230 nan 0.000 0.470 85 c N 0.890 119.151 118.600 -0.565 0.000 2.994 85 c HA 1.045 5.615 4.570 0.001 0.000 0.304 85 c C 0.204 174.211 174.090 -0.139 0.000 1.273 85 c CA -0.119 55.990 56.329 -0.366 0.000 1.537 85 c CB 0.532 42.780 42.510 -0.435 0.000 2.001 85 c HN 1.706 nan 8.230 nan 0.000 0.471 86 C N -0.160 119.126 119.300 -0.024 0.000 3.292 86 C HA 0.901 5.362 4.460 0.001 0.000 0.369 86 C C -1.017 174.079 174.990 0.177 0.000 1.664 86 C CA -0.415 58.627 59.018 0.040 0.000 1.204 86 C CB 1.035 28.787 27.740 0.019 0.000 1.978 86 C HN 1.200 nan 8.230 nan 0.000 0.435 87 E N -0.372 119.929 120.200 0.169 0.000 2.293 87 E HA 0.570 4.921 4.350 0.001 0.000 0.270 87 E C -0.331 176.332 176.600 0.104 0.000 0.879 87 E CA 0.421 56.950 56.400 0.215 0.000 0.756 87 E CB 1.985 31.826 29.700 0.235 0.000 1.208 87 E HN 2.092 nan 8.360 nan 0.000 0.428 88 G N 2.890 111.737 108.800 0.078 0.000 2.697 88 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 88 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 88 G C -0.803 174.116 174.900 0.031 0.000 1.179 88 G CA -0.879 44.245 45.100 0.039 0.000 0.765 88 G HN 0.568 nan 8.290 nan 0.000 0.649 89 N N 1.826 120.535 118.700 0.014 0.000 2.294 89 N HA 0.071 4.811 4.740 0.001 0.000 0.263 89 N C 1.676 177.191 175.510 0.008 0.000 1.281 89 N CA 1.105 54.159 53.050 0.007 0.000 0.846 89 N CB 0.079 38.565 38.487 -0.002 0.000 1.061 89 N HN 0.761 nan 8.380 nan 0.000 0.478 90 M N -0.152 119.455 119.600 0.011 0.000 2.762 90 M HA -0.253 4.228 4.480 0.001 0.000 0.190 90 M C 1.642 177.944 176.300 0.004 0.000 0.586 90 M CA 0.554 55.859 55.300 0.008 0.000 0.620 90 M CB -3.110 29.490 32.600 -0.000 0.000 2.269 90 M HN 0.791 nan 8.290 nan 0.000 0.563 91 C N 0.322 119.630 119.300 0.013 0.000 2.409 91 C HA -0.107 4.354 4.460 0.001 0.000 0.284 91 C C 2.081 177.071 174.990 -0.001 0.000 1.354 91 C CA 1.157 60.181 59.018 0.009 0.000 1.787 91 C CB -1.401 26.355 27.740 0.028 0.000 1.900 91 C HN 0.801 nan 8.230 nan 0.000 0.520 92 N N 1.130 119.828 118.700 -0.004 0.000 2.383 92 N HA -0.029 4.712 4.740 0.001 0.000 0.192 92 N C 1.217 176.734 175.510 0.012 0.000 1.141 92 N CA 0.559 53.599 53.050 -0.017 0.000 0.851 92 N CB -0.778 37.660 38.487 -0.081 0.000 0.976 92 N HN 0.718 nan 8.380 nan 0.000 0.465 93 E N 0.410 120.606 120.200 -0.007 0.000 2.085 93 E HA -0.041 4.309 4.350 0.001 0.000 0.194 93 E C -0.200 176.362 176.600 -0.064 0.000 0.994 93 E CA 1.092 57.477 56.400 -0.026 0.000 0.801 93 E CB 0.228 29.905 29.700 -0.039 0.000 0.743 93 E HN 0.351 nan 8.360 nan 0.000 0.453 94 K N -0.070 120.274 120.400 -0.093 0.000 2.324 94 K HA 0.323 4.644 4.320 0.001 0.000 0.253 94 K C -1.149 175.345 176.600 -0.176 0.000 0.932 94 K CA -0.649 55.493 56.287 -0.243 0.000 0.799 94 K CB 1.686 34.051 32.500 -0.225 0.000 1.154 94 K HN -0.050 nan 8.250 nan 0.000 0.425 95 F N -1.068 118.697 119.950 -0.309 0.000 2.578 95 F HA 0.660 5.188 4.527 0.001 0.000 0.311 95 F C -0.315 175.297 175.800 -0.314 0.000 1.094 95 F CA -0.859 56.938 58.000 -0.338 0.000 0.923 95 F CB 1.542 40.225 39.000 -0.528 0.000 1.230 95 F HN 0.440 nan 8.300 nan 0.000 0.450 96 S N 1.205 116.925 115.700 0.034 0.000 2.740 96 S HA 0.740 5.211 4.470 0.001 0.000 0.300 96 S C -2.029 172.790 174.600 0.365 0.000 1.147 96 S CA -0.850 57.397 58.200 0.079 0.000 0.871 96 S CB 2.129 65.234 63.200 -0.158 0.000 1.173 96 S HN 0.984 nan 8.310 nan 0.000 0.510 97 Y N 0.802 121.315 120.300 0.355 0.000 2.315 97 Y HA 0.653 5.203 4.550 0.001 0.000 0.324 97 Y C -2.374 174.105 175.900 0.965 0.000 1.062 97 Y CA -1.531 56.891 58.100 0.536 0.000 1.159 97 Y CB 0.983 39.759 38.460 0.526 0.000 1.145 97 Y HN 0.617 nan 8.280 nan 0.000 0.442 98 F N 7.458 127.291 119.950 -0.195 0.000 2.824 98 F HA 0.476 5.003 4.527 -0.001 0.000 0.375 98 F C -2.195 173.425 175.800 -0.299 0.000 1.190 98 F CA -3.310 54.540 58.000 -0.250 0.000 1.180 98 F CB 0.547 39.499 39.000 -0.081 0.000 1.477 98 F HN 0.404 nan 8.300 nan 0.000 0.542 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 62.965 63.100 -0.225 0.000 0.800 99 P CB 0.000 31.566 31.700 -0.223 0.000 0.726