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 2dsy_1_B DATA FIRST_RESID 5 DATA SEQUENCE GTLTRYLEEA XARARYELIA DEEPYYGEIP DLPGVWATGK SLKECEANLQ DATA SEQUENCE AALEDWLLFL LSRGETPPPL GEVRIE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.000 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 5 G C 0.000 174.926 174.900 0.043 0.000 0.000 5 G CA 0.000 45.118 45.100 0.030 0.000 0.000 6 T N 0.659 115.236 114.554 0.038 0.000 2.746 6 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 6 T C 2.460 177.205 174.700 0.075 0.000 1.039 6 T CA 1.756 63.886 62.100 0.050 0.000 1.142 6 T CB -0.319 68.562 68.868 0.023 0.000 0.866 6 T HN 0.280 nan 8.240 nan 0.000 0.444 7 L N 1.037 122.294 121.223 0.057 0.000 2.068 7 L HA -0.046 4.293 4.340 -0.001 0.000 0.204 7 L C 3.106 180.049 176.870 0.121 0.000 1.076 7 L CA 1.544 56.428 54.840 0.075 0.000 0.753 7 L CB -1.151 40.932 42.059 0.040 0.000 0.910 7 L HN 0.394 nan 8.230 nan 0.000 0.439 8 T N -2.748 111.858 114.554 0.085 0.000 2.904 8 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 8 T C 2.003 176.753 174.700 0.084 0.000 1.059 8 T CA 0.592 62.739 62.100 0.079 0.000 1.137 8 T CB -0.253 68.645 68.868 0.050 0.000 0.879 8 T HN 0.205 nan 8.240 nan 0.000 0.467 9 R N -0.441 120.111 120.500 0.087 0.000 2.081 9 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 9 R C 2.296 178.656 176.300 0.101 0.000 1.131 9 R CA 1.582 57.729 56.100 0.078 0.000 0.960 9 R CB -0.577 29.767 30.300 0.073 0.000 0.856 9 R HN 0.499 nan 8.270 nan 0.000 0.436 10 Y N 1.553 121.875 120.300 0.036 0.000 2.145 10 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 10 Y C 2.073 178.004 175.900 0.052 0.000 1.145 10 Y CA 1.524 59.653 58.100 0.049 0.000 1.148 10 Y CB -0.206 38.292 38.460 0.063 0.000 0.981 10 Y HN -0.056 nan 8.280 nan 0.000 0.507 11 L N 0.064 121.415 121.223 0.214 0.000 2.046 11 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 11 L C 2.540 179.421 176.870 0.019 0.000 1.077 11 L CA 1.959 56.872 54.840 0.122 0.000 0.747 11 L CB -0.717 41.419 42.059 0.130 0.000 0.896 11 L HN 0.319 nan 8.230 nan 0.000 0.432 12 E N 0.465 120.676 120.200 0.018 0.000 2.085 12 E HA -0.302 4.047 4.350 -0.001 0.000 0.194 12 E C 2.067 178.641 176.600 -0.042 0.000 0.994 12 E CA 1.611 58.008 56.400 -0.004 0.000 0.801 12 E CB 0.113 29.818 29.700 0.008 0.000 0.743 12 E HN 0.352 nan 8.360 nan 0.000 0.453 13 E N 0.949 121.099 120.200 -0.083 0.000 2.072 13 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 13 E C 0.491 176.989 176.600 -0.170 0.000 0.985 13 E CA 0.914 57.239 56.400 -0.125 0.000 0.801 13 E CB -0.324 29.282 29.700 -0.156 0.000 0.750 13 E HN 0.364 nan 8.360 nan 0.000 0.452 17 R N 0.977 121.446 120.500 -0.051 0.000 2.299 17 R HA 0.415 4.754 4.340 -0.001 0.000 0.197 17 R C 0.969 177.222 176.300 -0.079 0.000 0.971 17 R CA 0.542 56.605 56.100 -0.062 0.000 1.030 17 R CB 0.038 30.284 30.300 -0.089 0.000 0.932 17 R HN 0.536 nan 8.270 nan 0.000 0.477 18 A N 2.443 125.210 122.820 -0.088 0.000 2.483 18 A HA 0.114 4.433 4.320 -0.001 0.000 0.238 18 A C 0.174 177.626 177.584 -0.219 0.000 1.070 18 A CA 0.020 51.931 52.037 -0.209 0.000 0.770 18 A CB 0.151 19.006 19.000 -0.242 0.000 1.008 18 A HN 0.381 nan 8.150 nan 0.000 0.497 19 R N 0.962 121.246 120.500 -0.360 0.000 2.750 19 R HA 0.737 5.077 4.340 -0.001 0.000 0.281 19 R C -1.923 174.132 176.300 -0.408 0.000 0.972 19 R CA -0.635 55.337 56.100 -0.214 0.000 0.912 19 R CB 1.114 31.374 30.300 -0.066 0.000 1.187 19 R HN 0.581 nan 8.270 nan 0.000 0.464 20 Y N -0.186 120.154 120.300 0.067 0.000 2.545 20 Y HA 0.530 5.079 4.550 -0.001 0.000 0.348 20 Y C -0.450 175.542 175.900 0.153 0.000 1.002 20 Y CA -0.903 57.264 58.100 0.111 0.000 1.039 20 Y CB 2.781 41.304 38.460 0.104 0.000 1.271 20 Y HN 0.785 nan 8.280 nan 0.000 0.467 21 E N 0.967 121.382 120.200 0.359 0.000 2.372 21 E HA 0.482 4.831 4.350 -0.001 0.000 0.279 21 E C -2.123 174.575 176.600 0.163 0.000 0.946 21 E CA -0.575 55.960 56.400 0.225 0.000 0.769 21 E CB 1.527 31.329 29.700 0.171 0.000 1.230 21 E HN 0.633 nan 8.360 nan 0.000 0.442 22 L N 4.869 126.110 121.223 0.030 0.000 2.319 22 L HA 0.483 4.822 4.340 -0.001 0.000 0.280 22 L C 0.021 176.850 176.870 -0.067 0.000 1.099 22 L CA -0.316 54.462 54.840 -0.104 0.000 0.828 22 L CB 0.162 42.117 42.059 -0.172 0.000 1.150 22 L HN 0.552 nan 8.230 nan 0.000 0.442 23 I N 0.431 120.958 120.570 -0.071 0.000 3.002 23 I HA 0.719 4.889 4.170 -0.001 0.000 0.310 23 I C 0.011 176.085 176.117 -0.072 0.000 1.087 23 I CA -1.063 60.191 61.300 -0.077 0.000 1.017 23 I CB 2.133 40.075 38.000 -0.097 0.000 1.226 23 I HN 0.492 nan 8.210 nan 0.000 0.443 24 A N 2.486 125.263 122.820 -0.071 0.000 2.990 24 A HA 0.439 4.758 4.320 -0.001 0.000 0.282 24 A C -0.638 176.923 177.584 -0.039 0.000 1.688 24 A CA 0.176 52.181 52.037 -0.054 0.000 1.391 24 A CB -1.288 17.680 19.000 -0.053 0.000 1.112 24 A HN 0.818 nan 8.150 nan 0.000 0.588 25 D N -0.093 120.295 120.400 -0.021 0.000 2.581 25 D HA 0.313 4.952 4.640 -0.001 0.000 0.232 25 D C 1.316 177.629 176.300 0.021 0.000 1.143 25 D CA -0.371 53.635 54.000 0.009 0.000 0.881 25 D CB 1.190 42.016 40.800 0.043 0.000 1.500 25 D HN 0.311 nan 8.370 nan 0.000 0.458 26 E N 1.209 121.430 120.200 0.035 0.000 2.209 26 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 26 E C -0.350 176.286 176.600 0.061 0.000 0.993 26 E CA 1.181 57.606 56.400 0.041 0.000 0.819 26 E CB -0.128 29.598 29.700 0.042 0.000 0.745 26 E HN 0.529 nan 8.360 nan 0.000 0.477 27 E N 2.297 122.549 120.200 0.087 0.000 2.103 27 E HA 0.134 4.483 4.350 -0.001 0.000 0.254 27 E C -1.921 174.755 176.600 0.127 0.000 0.940 27 E CA -1.902 54.573 56.400 0.125 0.000 0.771 27 E CB 1.339 31.128 29.700 0.149 0.000 1.153 27 E HN 0.108 nan 8.360 nan 0.000 0.428 28 P HA -0.104 nan 4.420 nan 0.000 0.236 28 P C -0.358 176.862 177.300 -0.134 0.000 1.177 28 P CA 0.482 63.541 63.100 -0.068 0.000 0.773 28 P CB 0.130 31.718 31.700 -0.187 0.000 0.878 29 Y N 0.103 120.479 120.300 0.126 0.000 2.365 29 Y HA 0.298 4.847 4.550 -0.001 0.000 0.340 29 Y C 0.490 176.538 175.900 0.247 0.000 1.016 29 Y CA -0.635 57.564 58.100 0.166 0.000 1.196 29 Y CB 0.273 38.800 38.460 0.113 0.000 1.167 29 Y HN -0.094 nan 8.280 nan 0.000 0.509 30 Y N 2.461 122.916 120.300 0.258 0.000 2.377 30 Y HA 0.772 5.322 4.550 -0.001 0.000 0.339 30 Y C -0.119 175.921 175.900 0.233 0.000 1.011 30 Y CA -1.103 57.127 58.100 0.217 0.000 1.093 30 Y CB 1.573 40.092 38.460 0.098 0.000 1.201 30 Y HN 0.659 nan 8.280 nan 0.000 0.455 31 G N 4.568 113.026 108.800 -0.571 0.000 2.620 31 G HA2 0.589 4.548 3.960 -0.001 0.000 0.301 31 G HA3 0.589 4.548 3.960 -0.001 0.000 0.301 31 G C -1.940 172.437 174.900 -0.871 0.000 1.347 31 G CA -0.977 43.688 45.100 -0.726 0.000 0.971 31 G HN 0.779 nan 8.290 nan 0.000 0.488 32 E N -0.087 119.728 120.200 -0.641 0.000 2.430 32 E HA 0.597 4.946 4.350 -0.001 0.000 0.279 32 E C -1.564 174.866 176.600 -0.285 0.000 1.003 32 E CA -1.065 55.126 56.400 -0.349 0.000 0.801 32 E CB 2.116 31.744 29.700 -0.120 0.000 1.313 32 E HN 0.314 nan 8.360 nan 0.000 0.459 33 I N 2.124 122.568 120.570 -0.211 0.000 2.371 33 I HA 0.247 4.416 4.170 -0.001 0.000 0.282 33 I C -1.954 174.075 176.117 -0.145 0.000 1.031 33 I CA -2.333 58.851 61.300 -0.194 0.000 1.180 33 I CB 1.588 39.454 38.000 -0.222 0.000 1.336 33 I HN 0.435 nan 8.210 nan 0.000 0.467 34 P HA -0.147 nan 4.420 nan 0.000 0.218 34 P C 0.533 177.797 177.300 -0.061 0.000 1.148 34 P CA 1.319 64.383 63.100 -0.061 0.000 0.822 34 P CB 0.137 31.810 31.700 -0.045 0.000 0.784 35 D N -1.168 119.185 120.400 -0.078 0.000 2.312 35 D HA -0.019 4.620 4.640 -0.001 0.000 0.211 35 D C 0.393 176.657 176.300 -0.060 0.000 0.964 35 D CA 0.794 54.762 54.000 -0.054 0.000 0.877 35 D CB -0.252 40.514 40.800 -0.057 0.000 0.924 35 D HN 0.217 nan 8.370 nan 0.000 0.515 36 L N 0.892 122.025 121.223 -0.150 0.000 2.408 36 L HA 0.387 4.726 4.340 -0.001 0.000 0.257 36 L C -2.519 174.197 176.870 -0.258 0.000 1.053 36 L CA -2.037 52.635 54.840 -0.278 0.000 0.922 36 L CB 1.415 43.087 42.059 -0.646 0.000 1.261 36 L HN -0.371 nan 8.230 nan 0.000 0.458 37 P HA 0.029 nan 4.420 nan 0.000 0.261 37 P C 1.024 178.315 177.300 -0.015 0.000 1.173 37 P CA 0.944 64.037 63.100 -0.011 0.000 0.760 37 P CB 0.784 32.520 31.700 0.059 0.000 0.783 38 G N 1.489 110.320 108.800 0.051 0.000 2.176 38 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.253 38 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.253 38 G C 0.037 174.996 174.900 0.098 0.000 0.979 38 G CA -0.193 44.999 45.100 0.155 0.000 0.641 38 G HN 0.525 nan 8.290 nan 0.000 0.530 39 V N 3.092 122.933 119.914 -0.122 0.000 2.353 39 V HA 0.684 4.803 4.120 -0.001 0.000 0.264 39 V C 0.433 176.492 176.094 -0.058 0.000 1.049 39 V CA 0.135 62.286 62.300 -0.249 0.000 0.896 39 V CB -0.126 31.385 31.823 -0.519 0.000 1.025 39 V HN 0.607 nan 8.190 nan 0.000 0.475 40 W N 3.821 125.011 121.300 -0.184 0.000 3.005 40 W HA 0.895 5.555 4.660 -0.001 0.000 0.343 40 W C -1.057 175.349 176.519 -0.187 0.000 1.243 40 W CA -0.882 56.311 57.345 -0.253 0.000 1.186 40 W CB 1.605 30.980 29.460 -0.141 0.000 1.453 40 W HN 0.632 nan 8.180 nan 0.000 0.575 41 A N 1.201 123.985 122.820 -0.060 0.000 2.586 41 A HA 0.821 5.140 4.320 -0.001 0.000 0.290 41 A C -0.798 176.889 177.584 0.172 0.000 1.086 41 A CA -0.261 51.717 52.037 -0.098 0.000 0.665 41 A CB 1.217 20.117 19.000 -0.167 0.000 1.279 41 A HN 1.035 nan 8.150 nan 0.000 0.423 42 T N -1.683 113.000 114.554 0.215 0.000 2.916 42 T HA 0.908 5.258 4.350 -0.001 0.000 0.292 42 T C 0.032 174.841 174.700 0.181 0.000 1.064 42 T CA -0.238 62.024 62.100 0.270 0.000 1.011 42 T CB 1.867 70.940 68.868 0.341 0.000 1.152 42 T HN 2.183 nan 8.240 nan 0.000 0.510 43 G N -0.128 108.801 108.800 0.216 0.000 2.692 43 G HA2 0.484 4.443 3.960 -0.001 0.000 0.291 43 G HA3 0.484 4.443 3.960 -0.001 0.000 0.291 43 G C -0.110 174.926 174.900 0.226 0.000 1.423 43 G CA -1.011 44.188 45.100 0.164 0.000 0.843 43 G HN 0.672 nan 8.290 nan 0.000 0.486 44 K N -0.709 119.786 120.400 0.159 0.000 2.288 44 K HA 0.085 4.404 4.320 -0.001 0.000 0.201 44 K C 1.173 177.916 176.600 0.238 0.000 1.048 44 K CA 1.269 57.665 56.287 0.183 0.000 0.956 44 K CB 0.058 32.619 32.500 0.101 0.000 0.746 44 K HN 0.531 nan 8.250 nan 0.000 0.461 45 S N -1.048 114.688 115.700 0.060 0.000 2.661 45 S HA 0.235 4.704 4.470 -0.001 0.000 0.285 45 S C 0.406 174.641 174.600 -0.607 0.000 1.138 45 S CA -0.969 57.055 58.200 -0.293 0.000 0.855 45 S CB 1.377 64.462 63.200 -0.192 0.000 1.136 45 S HN -0.029 nan 8.310 nan 0.000 0.484 46 L N 1.646 122.219 121.223 -1.083 0.000 2.093 46 L HA 0.152 4.491 4.340 -0.001 0.000 0.208 46 L C 2.478 179.094 176.870 -0.423 0.000 1.085 46 L CA 2.079 56.437 54.840 -0.803 0.000 0.755 46 L CB -0.887 40.705 42.059 -0.779 0.000 0.904 46 L HN 0.974 nan 8.230 nan 0.000 0.435 47 K N -0.317 119.889 120.400 -0.323 0.000 2.057 47 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 47 K C 2.080 178.603 176.600 -0.128 0.000 1.049 47 K CA 1.869 58.038 56.287 -0.198 0.000 0.931 47 K CB -0.285 32.124 32.500 -0.150 0.000 0.714 47 K HN 0.548 nan 8.250 nan 0.000 0.440 48 E N 0.354 120.488 120.200 -0.111 0.000 2.110 48 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 48 E C 2.118 178.709 176.600 -0.014 0.000 0.988 48 E CA 1.254 57.626 56.400 -0.048 0.000 0.804 48 E CB -0.177 29.510 29.700 -0.021 0.000 0.745 48 E HN 0.484 nan 8.360 nan 0.000 0.458 49 C N 1.224 120.521 119.300 -0.005 0.000 2.432 49 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 49 C C 2.686 177.742 174.990 0.110 0.000 1.249 49 C CA 1.299 60.371 59.018 0.089 0.000 1.725 49 C CB -0.906 26.944 27.740 0.182 0.000 2.028 49 C HN 0.551 nan 8.230 nan 0.000 0.477 50 E N 0.668 120.903 120.200 0.058 0.000 2.085 50 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 50 E C 2.310 178.934 176.600 0.039 0.000 0.994 50 E CA 1.696 58.148 56.400 0.087 0.000 0.801 50 E CB -0.374 29.297 29.700 -0.048 0.000 0.743 50 E HN 0.706 nan 8.360 nan 0.000 0.453 51 A N 1.481 124.300 122.820 -0.000 0.000 1.877 51 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 51 A C 1.977 179.556 177.584 -0.008 0.000 1.186 51 A CA 1.738 53.771 52.037 -0.006 0.000 0.620 51 A CB -0.650 18.340 19.000 -0.016 0.000 0.822 51 A HN 0.254 nan 8.150 nan 0.000 0.443 52 N N -0.368 118.327 118.700 -0.008 0.000 2.223 52 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 52 N C 1.516 176.990 175.510 -0.060 0.000 1.016 52 N CA 1.397 54.427 53.050 -0.033 0.000 0.863 52 N CB -0.498 37.973 38.487 -0.027 0.000 0.983 52 N HN 0.437 nan 8.380 nan 0.000 0.429 53 L N 1.326 122.528 121.223 -0.036 0.000 2.072 53 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 53 L C 2.318 179.153 176.870 -0.057 0.000 1.079 53 L CA 1.556 56.352 54.840 -0.074 0.000 0.752 53 L CB -0.807 41.224 42.059 -0.046 0.000 0.906 53 L HN 0.153 nan 8.230 nan 0.000 0.436 54 Q N -0.558 119.232 119.800 -0.016 0.000 2.061 54 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 54 Q C 2.164 178.166 176.000 0.003 0.000 0.984 54 Q CA 2.149 57.952 55.803 0.001 0.000 0.846 54 Q CB -0.269 28.477 28.738 0.013 0.000 0.902 54 Q HN 0.637 nan 8.270 nan 0.000 0.421 55 A N 0.582 123.395 122.820 -0.012 0.000 1.908 55 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 55 A C 2.254 179.828 177.584 -0.016 0.000 1.181 55 A CA 1.943 53.973 52.037 -0.011 0.000 0.627 55 A CB -1.067 17.919 19.000 -0.024 0.000 0.818 55 A HN 0.586 nan 8.150 nan 0.000 0.445 56 A N -0.648 122.136 122.820 -0.060 0.000 1.897 56 A HA 0.070 4.390 4.320 -0.001 0.000 0.215 56 A C 2.124 179.710 177.584 0.004 0.000 1.181 56 A CA 1.568 53.553 52.037 -0.086 0.000 0.620 56 A CB -0.619 18.245 19.000 -0.227 0.000 0.821 56 A HN 0.800 nan 8.150 nan 0.000 0.443 57 L N 0.375 121.597 121.223 -0.000 0.000 2.012 57 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 57 L C 2.128 179.134 176.870 0.228 0.000 1.073 57 L CA 2.615 57.503 54.840 0.079 0.000 0.748 57 L CB -0.719 41.358 42.059 0.031 0.000 0.891 57 L HN 0.525 nan 8.230 nan 0.000 0.431 58 E N -0.587 119.700 120.200 0.145 0.000 2.072 58 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 58 E C 1.838 178.523 176.600 0.142 0.000 0.985 58 E CA 1.240 57.726 56.400 0.143 0.000 0.801 58 E CB -0.244 29.507 29.700 0.085 0.000 0.750 58 E HN 0.585 nan 8.360 nan 0.000 0.452 59 D N 0.348 120.819 120.400 0.120 0.000 2.104 59 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 59 D C 1.500 177.914 176.300 0.190 0.000 0.994 59 D CA 0.867 54.937 54.000 0.117 0.000 0.830 59 D CB -0.488 40.352 40.800 0.068 0.000 0.959 59 D HN 0.304 nan 8.370 nan 0.000 0.452 60 W N 1.218 122.531 121.300 0.022 0.000 2.358 60 W HA -0.168 4.491 4.660 -0.001 0.000 0.303 60 W C 2.032 178.620 176.519 0.113 0.000 1.208 60 W CA 0.838 58.213 57.345 0.049 0.000 1.274 60 W CB -0.375 29.095 29.460 0.017 0.000 1.138 60 W HN -0.020 nan 8.180 nan 0.000 0.515 61 L N 0.800 122.175 121.223 0.253 0.000 2.027 61 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 61 L C 2.389 179.190 176.870 -0.116 0.000 1.074 61 L CA 2.023 56.846 54.840 -0.029 0.000 0.745 61 L CB -1.552 40.626 42.059 0.197 0.000 0.898 61 L HN 0.195 nan 8.230 nan 0.000 0.433 62 L N -0.995 120.225 121.223 -0.005 0.000 2.043 62 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 62 L C 2.338 179.177 176.870 -0.052 0.000 1.075 62 L CA 1.976 56.803 54.840 -0.022 0.000 0.752 62 L CB -1.061 41.013 42.059 0.025 0.000 0.891 62 L HN 0.377 nan 8.230 nan 0.000 0.432 63 F N -0.661 119.190 119.950 -0.164 0.000 2.069 63 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 63 F C 2.065 177.718 175.800 -0.245 0.000 1.113 63 F CA 1.939 59.830 58.000 -0.183 0.000 1.214 63 F CB -0.346 38.548 39.000 -0.177 0.000 0.978 63 F HN 0.108 nan 8.300 nan 0.000 0.474 64 L N 0.119 121.186 121.223 -0.260 0.000 2.017 64 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 64 L C 2.395 179.077 176.870 -0.313 0.000 1.073 64 L CA 1.594 56.222 54.840 -0.353 0.000 0.745 64 L CB -1.092 40.661 42.059 -0.510 0.000 0.894 64 L HN 0.194 nan 8.230 nan 0.000 0.432 65 L N -0.938 120.124 121.223 -0.269 0.000 2.046 65 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 65 L C 2.586 179.340 176.870 -0.193 0.000 1.077 65 L CA 1.593 56.310 54.840 -0.205 0.000 0.747 65 L CB -0.786 41.176 42.059 -0.161 0.000 0.896 65 L HN 0.456 nan 8.230 nan 0.000 0.432 66 S N -0.746 114.824 115.700 -0.217 0.000 2.481 66 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 66 S C 1.970 176.425 174.600 -0.241 0.000 0.996 66 S CA 0.559 58.637 58.200 -0.203 0.000 0.942 66 S CB -0.278 62.806 63.200 -0.193 0.000 0.768 66 S HN 0.361 nan 8.310 nan 0.000 0.520 67 R N 0.414 120.725 120.500 -0.314 0.000 2.317 67 R HA 0.244 4.583 4.340 -0.001 0.000 0.208 67 R C 1.381 177.563 176.300 -0.197 0.000 0.914 67 R CA 0.525 56.444 56.100 -0.302 0.000 1.060 67 R CB -0.155 29.889 30.300 -0.427 0.000 1.015 67 R HN 0.614 nan 8.270 nan 0.000 0.498 68 G N 0.846 109.544 108.800 -0.171 0.000 2.157 68 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 68 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 68 G C -0.300 174.529 174.900 -0.119 0.000 0.979 68 G CA -0.014 45.011 45.100 -0.126 0.000 0.650 68 G HN 0.387 nan 8.290 nan 0.000 0.529 69 E N 0.976 121.088 120.200 -0.146 0.000 2.242 69 E HA 0.508 4.857 4.350 -0.001 0.000 0.275 69 E C 0.468 176.986 176.600 -0.137 0.000 1.002 69 E CA 0.002 56.327 56.400 -0.125 0.000 0.841 69 E CB 1.185 30.807 29.700 -0.129 0.000 1.109 69 E HN 0.363 nan 8.360 nan 0.000 0.394 70 T N 0.158 114.653 114.554 -0.099 0.000 2.845 70 T HA 0.404 4.754 4.350 -0.001 0.000 0.288 70 T C -2.132 172.519 174.700 -0.082 0.000 0.980 70 T CA -1.853 60.185 62.100 -0.104 0.000 1.071 70 T CB 1.023 69.853 68.868 -0.064 0.000 0.941 70 T HN 0.156 nan 8.240 nan 0.000 0.487 71 P HA 0.342 nan 4.420 nan 0.000 0.274 71 P C -2.685 174.716 177.300 0.170 0.000 1.246 71 P CA -1.643 61.470 63.100 0.021 0.000 0.795 71 P CB -0.861 30.775 31.700 -0.106 0.000 1.006 72 P HA 0.141 nan 4.420 nan 0.000 0.265 72 P C -2.329 175.163 177.300 0.320 0.000 1.187 72 P CA -0.558 62.702 63.100 0.267 0.000 0.766 72 P CB -1.189 30.668 31.700 0.262 0.000 0.820 73 P HA 0.150 nan 4.420 nan 0.000 0.271 73 P C -0.689 176.698 177.300 0.146 0.000 1.216 73 P CA 0.295 63.520 63.100 0.207 0.000 0.776 73 P CB 0.448 32.221 31.700 0.122 0.000 0.881 74 L N 2.772 124.052 121.223 0.095 0.000 2.335 74 L HA 0.406 4.745 4.340 -0.001 0.000 0.268 74 L C 1.430 178.296 176.870 -0.006 0.000 1.037 74 L CA -0.391 54.436 54.840 -0.021 0.000 0.895 74 L CB 0.160 42.104 42.059 -0.192 0.000 1.266 74 L HN 0.675 nan 8.230 nan 0.000 0.439 75 G N 2.611 111.417 108.800 0.010 0.000 2.660 75 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.321 75 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.321 75 G C 0.973 175.890 174.900 0.028 0.000 1.246 75 G CA 0.677 45.786 45.100 0.014 0.000 1.000 75 G HN 0.777 nan 8.290 nan 0.000 0.550 76 E N 0.778 120.992 120.200 0.023 0.000 2.427 76 E HA 0.126 4.475 4.350 -0.001 0.000 0.196 76 E C 0.959 177.588 176.600 0.049 0.000 1.028 76 E CA 0.965 57.384 56.400 0.032 0.000 0.864 76 E CB -0.077 29.637 29.700 0.022 0.000 0.813 76 E HN 0.494 nan 8.360 nan 0.000 0.514 77 V N 2.271 122.217 119.914 0.053 0.000 2.364 77 V HA 0.369 4.488 4.120 -0.001 0.000 0.272 77 V C 0.216 176.427 176.094 0.195 0.000 1.036 77 V CA -0.411 61.944 62.300 0.092 0.000 0.880 77 V CB 0.820 32.664 31.823 0.034 0.000 0.991 77 V HN 0.112 nan 8.190 nan 0.000 0.460 78 R N 4.267 124.896 120.500 0.215 0.000 2.837 78 R HA 0.692 5.031 4.340 -0.001 0.000 0.271 78 R C -1.337 175.050 176.300 0.145 0.000 0.993 78 R CA -0.930 55.300 56.100 0.217 0.000 0.931 78 R CB 2.794 33.161 30.300 0.112 0.000 1.206 78 R HN 0.534 nan 8.270 nan 0.000 0.474 79 I N 1.927 122.497 120.570 -0.000 0.000 2.390 79 I HA 0.258 4.428 4.170 -0.001 0.000 0.283 79 I C -0.003 176.074 176.117 -0.067 0.000 1.016 79 I CA -0.252 60.991 61.300 -0.095 0.000 1.151 79 I CB 1.498 39.331 38.000 -0.278 0.000 1.293 79 I HN 0.442 nan 8.210 nan 0.000 0.458 80 E N 0.000 120.181 120.200 -0.031 0.000 2.725 80 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 80 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 80 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440