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 2a7w_1_K DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.044 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.469 120.418 119.914 0.058 0.000 3.161 5 V HA 0.238 4.357 4.120 -0.001 0.000 0.228 5 V C 2.471 178.617 176.094 0.086 0.000 1.415 5 V CA 0.221 62.561 62.300 0.066 0.000 1.285 5 V CB 0.464 32.329 31.823 0.069 0.000 1.100 5 V HN 0.173 nan 8.190 nan 0.000 0.478 6 L N 0.205 121.487 121.223 0.098 0.000 2.093 6 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 6 L C 2.469 179.391 176.870 0.085 0.000 1.085 6 L CA 1.600 56.508 54.840 0.113 0.000 0.755 6 L CB -0.671 41.457 42.059 0.115 0.000 0.904 6 L HN 0.280 nan 8.230 nan 0.000 0.435 7 K N 0.391 120.830 120.400 0.065 0.000 2.063 7 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 7 K C 1.880 178.513 176.600 0.055 0.000 1.048 7 K CA 1.568 57.885 56.287 0.051 0.000 0.928 7 K CB -0.318 32.205 32.500 0.040 0.000 0.713 7 K HN 0.455 nan 8.250 nan 0.000 0.442 8 N N 1.051 119.787 118.700 0.060 0.000 2.120 8 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 8 N C 2.040 177.598 175.510 0.080 0.000 1.024 8 N CA 1.190 54.277 53.050 0.061 0.000 0.852 8 N CB -0.217 38.303 38.487 0.056 0.000 1.003 8 N HN 0.172 nan 8.380 nan 0.000 0.424 9 I N 1.660 122.292 120.570 0.102 0.000 2.179 9 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 9 I C 2.646 178.836 176.117 0.122 0.000 1.088 9 I CA 0.827 62.213 61.300 0.144 0.000 1.357 9 I CB -0.440 37.680 38.000 0.200 0.000 1.051 9 I HN 0.074 nan 8.210 nan 0.000 0.409 10 A N 0.866 123.739 122.820 0.089 0.000 1.865 10 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 10 A C 1.970 179.592 177.584 0.063 0.000 1.191 10 A CA 2.254 54.329 52.037 0.064 0.000 0.623 10 A CB -0.717 18.311 19.000 0.047 0.000 0.826 10 A HN 0.361 nan 8.150 nan 0.000 0.444 11 D N -0.495 119.939 120.400 0.057 0.000 2.123 11 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 11 D C 2.030 178.366 176.300 0.060 0.000 0.992 11 D CA 1.914 55.942 54.000 0.047 0.000 0.833 11 D CB -0.759 40.065 40.800 0.041 0.000 0.954 11 D HN 0.458 nan 8.370 nan 0.000 0.455 12 T N 1.114 115.716 114.554 0.080 0.000 2.821 12 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 12 T C 2.276 177.049 174.700 0.122 0.000 1.046 12 T CA 0.492 62.649 62.100 0.096 0.000 1.139 12 T CB -0.200 68.735 68.868 0.112 0.000 0.871 12 T HN 0.125 nan 8.240 nan 0.000 0.454 13 L N 0.727 122.032 121.223 0.138 0.000 1.994 13 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 13 L C 2.779 179.756 176.870 0.178 0.000 1.071 13 L CA 1.492 56.453 54.840 0.202 0.000 0.745 13 L CB -0.602 41.557 42.059 0.167 0.000 0.892 13 L HN 0.287 nan 8.230 nan 0.000 0.431 14 E N 0.215 120.460 120.200 0.075 0.000 2.110 14 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 14 E C 2.283 178.879 176.600 -0.007 0.000 0.988 14 E CA 1.073 57.469 56.400 -0.008 0.000 0.804 14 E CB -0.191 29.502 29.700 -0.012 0.000 0.745 14 E HN 0.509 nan 8.360 nan 0.000 0.458 15 A N 2.279 125.119 122.820 0.033 0.000 1.851 15 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 15 A C 2.069 179.676 177.584 0.038 0.000 1.195 15 A CA 1.816 53.872 52.037 0.031 0.000 0.622 15 A CB -0.588 18.439 19.000 0.045 0.000 0.831 15 A HN 0.265 nan 8.150 nan 0.000 0.444 16 R N -0.853 119.699 120.500 0.085 0.000 2.363 16 R HA 0.213 4.552 4.340 -0.001 0.000 0.236 16 R C 1.489 177.873 176.300 0.139 0.000 0.966 16 R CA 0.361 56.528 56.100 0.111 0.000 1.100 16 R CB -0.192 30.192 30.300 0.141 0.000 1.125 16 R HN 0.332 nan 8.270 nan 0.000 0.514 17 R N 2.237 122.740 120.500 0.005 0.000 2.096 17 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 17 R C 0.234 176.418 176.300 -0.192 0.000 1.139 17 R CA 1.926 57.843 56.100 -0.304 0.000 0.952 17 R CB -0.044 30.020 30.300 -0.392 0.000 0.854 17 R HN 0.447 nan 8.270 nan 0.000 0.436 18 E N -0.398 119.750 120.200 -0.087 0.000 3.269 18 E HA 0.351 4.701 4.350 -0.001 0.000 0.221 18 E C -0.930 175.674 176.600 0.007 0.000 1.113 18 E CA -0.222 56.156 56.400 -0.037 0.000 1.385 18 E CB 1.085 30.747 29.700 -0.063 0.000 1.345 18 E HN 0.448 nan 8.360 nan 0.000 0.435 19 A N 0.719 123.564 122.820 0.043 0.000 2.517 19 A HA 0.802 5.121 4.320 -0.001 0.000 0.280 19 A C 0.204 177.803 177.584 0.025 0.000 1.353 19 A CA -0.382 51.677 52.037 0.038 0.000 0.907 19 A CB 0.358 19.393 19.000 0.058 0.000 1.495 19 A HN 0.355 nan 8.150 nan 0.000 0.506 20 A N -0.350 122.476 122.820 0.011 0.000 2.440 20 A HA 0.522 4.841 4.320 -0.001 0.000 0.251 20 A C -1.719 175.847 177.584 -0.031 0.000 1.089 20 A CA -1.024 50.999 52.037 -0.023 0.000 0.779 20 A CB -0.397 18.593 19.000 -0.016 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 1.005 178.289 177.300 -0.027 0.000 1.148 21 P CA 1.230 64.255 63.100 -0.125 0.000 0.828 21 P CB 0.269 31.747 31.700 -0.370 0.000 0.783 22 Q N -1.422 118.363 119.800 -0.025 0.000 2.408 22 Q HA 0.066 4.405 4.340 -0.001 0.000 0.205 22 Q C 2.089 178.104 176.000 0.026 0.000 0.919 22 Q CA 0.504 56.312 55.803 0.009 0.000 0.932 22 Q CB -0.799 27.940 28.738 0.001 0.000 1.058 22 Q HN 0.219 nan 8.270 nan 0.000 0.517 23 S N 0.236 115.951 115.700 0.024 0.000 2.359 23 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 23 S C 1.126 175.759 174.600 0.055 0.000 1.039 23 S CA 1.542 59.764 58.200 0.037 0.000 1.042 23 S CB 0.122 63.345 63.200 0.040 0.000 0.915 23 S HN 0.335 nan 8.310 nan 0.000 0.439 24 S N -2.795 112.948 115.700 0.071 0.000 2.752 24 S HA 0.478 4.947 4.470 -0.001 0.000 0.284 24 S C -0.140 174.536 174.600 0.126 0.000 1.189 24 S CA -0.106 58.154 58.200 0.100 0.000 0.835 24 S CB 0.392 63.654 63.200 0.104 0.000 1.192 24 S HN 0.408 nan 8.310 nan 0.000 0.506 25 Y N 1.904 122.227 120.300 0.039 0.000 2.184 25 Y HA 0.066 4.616 4.550 -0.001 0.000 0.290 25 Y C 1.911 177.824 175.900 0.021 0.000 1.129 25 Y CA 2.354 60.477 58.100 0.038 0.000 1.144 25 Y CB -0.902 37.584 38.460 0.042 0.000 0.995 25 Y HN 0.329 nan 8.280 nan 0.000 0.513 26 V N 1.089 120.907 119.914 -0.159 0.000 2.392 26 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 26 V C 2.711 178.617 176.094 -0.315 0.000 1.059 26 V CA 1.876 63.965 62.300 -0.353 0.000 1.051 26 V CB -1.741 30.036 31.823 -0.076 0.000 0.658 26 V HN 0.584 nan 8.190 nan 0.000 0.455 27 A N 0.760 123.558 122.820 -0.037 0.000 1.898 27 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 27 A C 2.559 180.187 177.584 0.073 0.000 1.181 27 A CA 2.022 54.123 52.037 0.105 0.000 0.620 27 A CB -0.714 18.348 19.000 0.104 0.000 0.819 27 A HN 0.682 nan 8.150 nan 0.000 0.442 28 S N 0.002 115.699 115.700 -0.006 0.000 2.382 28 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 28 S C 1.934 176.530 174.600 -0.006 0.000 1.027 28 S CA 1.340 59.561 58.200 0.034 0.000 0.991 28 S CB -0.711 62.515 63.200 0.043 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.143 120.950 121.223 -0.217 0.000 1.976 29 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 29 L C 2.624 179.430 176.870 -0.106 0.000 1.071 29 L CA 1.956 56.629 54.840 -0.278 0.000 0.746 29 L CB -0.648 41.068 42.059 -0.572 0.000 0.890 29 L HN 0.300 nan 8.230 nan 0.000 0.432 30 F N -1.134 118.803 119.950 -0.023 0.000 2.154 30 F HA -0.353 4.174 4.527 -0.001 0.000 0.301 30 F C 2.729 178.596 175.800 0.112 0.000 1.087 30 F CA 1.427 59.469 58.000 0.070 0.000 1.274 30 F CB -0.400 38.646 39.000 0.076 0.000 1.009 30 F HN 0.291 nan 8.300 nan 0.000 0.485 31 H N 0.902 120.090 119.070 0.198 0.000 2.389 31 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 31 H C 2.001 177.380 175.328 0.086 0.000 1.081 31 H CA 1.383 57.504 56.048 0.122 0.000 1.345 31 H CB 0.095 29.905 29.762 0.081 0.000 1.393 31 H HN 0.253 nan 8.280 nan 0.000 0.520 32 K N -0.046 120.348 120.400 -0.009 0.000 2.097 32 K HA 0.041 4.360 4.320 -0.001 0.000 0.205 32 K C 0.883 177.436 176.600 -0.078 0.000 1.050 32 K CA 0.720 56.962 56.287 -0.076 0.000 0.938 32 K CB 0.177 32.659 32.500 -0.029 0.000 0.718 32 K HN 0.487 nan 8.250 nan 0.000 0.442 33 G N 0.188 108.964 108.800 -0.041 0.000 2.353 33 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.615 33 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.615 33 G C 0.073 174.794 174.900 -0.299 0.000 1.280 33 G CA -0.108 44.955 45.100 -0.061 0.000 1.000 33 G HN 0.124 nan 8.290 nan 0.000 0.516 34 E N -0.625 119.319 120.200 -0.426 0.000 2.038 34 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 34 E C 1.830 178.268 176.600 -0.271 0.000 1.000 34 E CA 2.013 58.064 56.400 -0.581 0.000 0.803 34 E CB -0.142 29.395 29.700 -0.271 0.000 0.750 34 E HN 0.443 nan 8.360 nan 0.000 0.448 35 D N 0.245 120.559 120.400 -0.142 0.000 2.116 35 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 35 D C 1.844 178.090 176.300 -0.090 0.000 0.998 35 D CA 1.666 55.614 54.000 -0.085 0.000 0.836 35 D CB -0.522 40.248 40.800 -0.050 0.000 0.951 35 D HN 0.341 nan 8.370 nan 0.000 0.449 36 A N 0.282 123.042 122.820 -0.100 0.000 1.978 36 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 36 A C 2.356 179.881 177.584 -0.099 0.000 1.170 36 A CA 1.079 53.066 52.037 -0.083 0.000 0.636 36 A CB -0.675 18.279 19.000 -0.076 0.000 0.810 36 A HN 0.258 nan 8.150 nan 0.000 0.448 37 I N -0.703 119.776 120.570 -0.152 0.000 2.333 37 I HA -0.177 3.993 4.170 -0.001 0.000 0.246 37 I C 2.242 178.309 176.117 -0.084 0.000 1.106 37 I CA 0.766 61.985 61.300 -0.134 0.000 1.411 37 I CB -0.280 37.585 38.000 -0.224 0.000 1.082 37 I HN 0.254 nan 8.210 nan 0.000 0.420 38 L N 0.504 121.674 121.223 -0.088 0.000 2.083 38 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 38 L C 2.621 179.466 176.870 -0.041 0.000 1.083 38 L CA 1.186 55.998 54.840 -0.047 0.000 0.752 38 L CB -0.602 41.434 42.059 -0.037 0.000 0.899 38 L HN 0.191 nan 8.230 nan 0.000 0.433 39 K N 0.325 120.695 120.400 -0.050 0.000 2.032 39 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 39 K C 2.187 178.749 176.600 -0.063 0.000 1.048 39 K CA 1.369 57.629 56.287 -0.044 0.000 0.927 39 K CB -0.155 32.322 32.500 -0.039 0.000 0.712 39 K HN 0.040 nan 8.250 nan 0.000 0.441 40 K N 1.069 121.409 120.400 -0.099 0.000 2.057 40 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 40 K C 2.000 178.496 176.600 -0.173 0.000 1.049 40 K CA 0.852 57.015 56.287 -0.207 0.000 0.931 40 K CB -0.304 31.967 32.500 -0.382 0.000 0.714 40 K HN -0.096 nan 8.250 nan 0.000 0.440 41 V N 0.613 120.483 119.914 -0.074 0.000 2.295 41 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 41 V C 2.249 178.343 176.094 -0.001 0.000 1.049 41 V CA 2.036 64.337 62.300 0.002 0.000 1.024 41 V CB -0.842 31.001 31.823 0.034 0.000 0.648 41 V HN 0.439 nan 8.190 nan 0.000 0.447 42 A N -0.457 122.355 122.820 -0.013 0.000 1.902 42 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 42 A C 2.285 179.862 177.584 -0.011 0.000 1.181 42 A CA 2.020 54.053 52.037 -0.006 0.000 0.623 42 A CB -0.540 18.454 19.000 -0.009 0.000 0.818 42 A HN 0.636 nan 8.150 nan 0.000 0.443 43 E N -0.309 119.873 120.200 -0.029 0.000 2.038 43 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 43 E C 1.791 178.377 176.600 -0.023 0.000 1.000 43 E CA 1.509 57.891 56.400 -0.030 0.000 0.803 43 E CB -0.128 29.540 29.700 -0.052 0.000 0.750 43 E HN 0.531 nan 8.360 nan 0.000 0.448 44 E N 0.155 120.336 120.200 -0.031 0.000 2.204 44 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 44 E C 1.843 178.448 176.600 0.008 0.000 0.990 44 E CA 0.973 57.368 56.400 -0.009 0.000 0.821 44 E CB -0.314 29.403 29.700 0.028 0.000 0.750 44 E HN 0.401 nan 8.360 nan 0.000 0.477 45 A N 1.426 124.258 122.820 0.020 0.000 1.898 45 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 45 A C 2.419 180.012 177.584 0.016 0.000 1.181 45 A CA 1.807 53.862 52.037 0.030 0.000 0.620 45 A CB -0.500 18.521 19.000 0.034 0.000 0.819 45 A HN 0.267 nan 8.150 nan 0.000 0.442 46 A N -0.437 122.389 122.820 0.009 0.000 1.898 46 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 46 A C 1.947 179.537 177.584 0.009 0.000 1.181 46 A CA 1.844 53.887 52.037 0.010 0.000 0.620 46 A CB -0.472 18.533 19.000 0.008 0.000 0.819 46 A HN 0.581 nan 8.150 nan 0.000 0.442 47 E N -0.832 119.368 120.200 0.001 0.000 2.150 47 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 47 E C 1.921 178.498 176.600 -0.037 0.000 0.985 47 E CA 1.503 57.900 56.400 -0.004 0.000 0.814 47 E CB -0.135 29.551 29.700 -0.024 0.000 0.752 47 E HN 0.557 nan 8.360 nan 0.000 0.466 48 T N 0.671 115.201 114.554 -0.039 0.000 2.788 48 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 48 T C 0.688 175.382 174.700 -0.010 0.000 1.044 48 T CA 0.319 62.395 62.100 -0.040 0.000 1.139 48 T CB -0.071 68.791 68.868 -0.010 0.000 0.867 48 T HN -0.016 nan 8.240 nan 0.000 0.454 52 S N 0.080 115.794 115.700 0.023 0.000 2.368 52 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 52 S C 1.995 176.607 174.600 0.020 0.000 1.030 52 S CA 2.274 60.484 58.200 0.016 0.000 0.999 52 S CB -0.231 62.977 63.200 0.012 0.000 0.844 52 S HN 0.366 nan 8.310 nan 0.000 0.459 53 K N 1.341 121.754 120.400 0.022 0.000 2.057 53 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 53 K C 1.329 177.940 176.600 0.019 0.000 1.050 53 K CA 1.546 57.845 56.287 0.019 0.000 0.935 53 K CB -0.384 32.127 32.500 0.019 0.000 0.715 53 K HN 0.322 nan 8.250 nan 0.000 0.439 54 D N 0.054 120.469 120.400 0.026 0.000 2.363 54 D HA -0.027 4.612 4.640 -0.001 0.000 0.226 54 D C 0.063 176.375 176.300 0.020 0.000 1.020 54 D CA 0.303 54.316 54.000 0.022 0.000 0.892 54 D CB 0.196 41.013 40.800 0.028 0.000 0.900 54 D HN 0.003 nan 8.370 nan 0.000 0.531 55 K N 0.234 120.647 120.400 0.021 0.000 3.193 55 K HA -0.197 4.122 4.320 -0.001 0.000 0.294 55 K C -0.260 176.352 176.600 0.020 0.000 1.185 55 K CA 0.689 56.986 56.287 0.016 0.000 0.866 55 K CB -1.164 31.342 32.500 0.010 0.000 1.227 55 K HN 0.059 nan 8.250 nan 0.000 0.467 56 D N 0.826 121.247 120.400 0.035 0.000 2.600 56 D HA 0.046 4.685 4.640 -0.001 0.000 0.226 56 D C 0.682 177.013 176.300 0.052 0.000 1.119 56 D CA 0.186 54.213 54.000 0.046 0.000 1.051 56 D CB 0.234 41.079 40.800 0.074 0.000 1.106 56 D HN 0.234 nan 8.370 nan 0.000 0.491 57 K N 0.996 121.411 120.400 0.024 0.000 2.228 57 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 57 K C 1.571 178.177 176.600 0.009 0.000 1.045 57 K CA 0.834 57.127 56.287 0.010 0.000 0.931 57 K CB 0.240 32.740 32.500 0.001 0.000 0.727 57 K HN 0.300 nan 8.250 nan 0.000 0.458 58 L N -0.146 121.092 121.223 0.025 0.000 2.131 58 L HA -0.102 4.237 4.340 -0.001 0.000 0.206 58 L C 2.361 179.265 176.870 0.058 0.000 1.087 58 L CA 1.485 56.339 54.840 0.024 0.000 0.767 58 L CB -0.483 41.588 42.059 0.021 0.000 0.917 58 L HN 0.292 nan 8.230 nan 0.000 0.441 59 H N -1.183 117.868 119.070 -0.032 0.000 2.428 59 H HA -0.125 4.430 4.556 -0.001 0.000 0.296 59 H C 2.168 177.475 175.328 -0.035 0.000 1.062 59 H CA 1.100 57.129 56.048 -0.032 0.000 1.350 59 H CB 0.440 30.188 29.762 -0.024 0.000 1.403 59 H HN 0.199 nan 8.280 nan 0.000 0.533 60 L N 0.860 122.056 121.223 -0.044 0.000 1.989 60 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 60 L C 2.407 179.196 176.870 -0.135 0.000 1.071 60 L CA 1.399 56.178 54.840 -0.101 0.000 0.749 60 L CB -0.919 41.114 42.059 -0.043 0.000 0.890 60 L HN 0.082 nan 8.230 nan 0.000 0.431 61 V N 0.173 120.022 119.914 -0.109 0.000 2.407 61 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 61 V C 2.749 178.748 176.094 -0.158 0.000 1.055 61 V CA 1.947 64.163 62.300 -0.141 0.000 1.049 61 V CB -0.804 30.954 31.823 -0.109 0.000 0.662 61 V HN 0.463 nan 8.190 nan 0.000 0.455 62 R N -0.215 120.208 120.500 -0.129 0.000 2.092 62 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 62 R C 2.273 178.483 176.300 -0.150 0.000 1.119 62 R CA 1.204 57.233 56.100 -0.118 0.000 0.970 62 R CB -0.276 29.989 30.300 -0.058 0.000 0.864 62 R HN 0.523 nan 8.270 nan 0.000 0.440 63 E N 0.508 120.572 120.200 -0.226 0.000 2.076 63 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 63 E C 2.236 178.769 176.600 -0.112 0.000 0.979 63 E CA 0.703 56.988 56.400 -0.192 0.000 0.807 63 E CB -0.326 29.200 29.700 -0.291 0.000 0.761 63 E HN 0.055 nan 8.360 nan 0.000 0.454 64 V N 1.898 121.718 119.914 -0.156 0.000 2.392 64 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 64 V C 2.388 178.298 176.094 -0.308 0.000 1.059 64 V CA 1.830 64.015 62.300 -0.191 0.000 1.051 64 V CB -0.816 30.844 31.823 -0.271 0.000 0.658 64 V HN 0.242 nan 8.190 nan 0.000 0.455 65 A N -0.344 122.310 122.820 -0.276 0.000 1.873 65 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 65 A C 2.093 179.708 177.584 0.051 0.000 1.186 65 A CA 1.907 53.819 52.037 -0.208 0.000 0.616 65 A CB -0.657 18.241 19.000 -0.169 0.000 0.823 65 A HN 0.512 nan 8.150 nan 0.000 0.442 66 D N -0.647 119.796 120.400 0.072 0.000 2.178 66 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 66 D C 1.772 178.322 176.300 0.417 0.000 0.980 66 D CA 1.079 55.225 54.000 0.244 0.000 0.842 66 D CB -0.168 40.726 40.800 0.157 0.000 0.948 66 D HN 0.294 nan 8.370 nan 0.000 0.472 67 L N -0.556 120.830 121.223 0.272 0.000 1.988 67 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 67 L C 1.876 179.004 176.870 0.429 0.000 1.071 67 L CA 1.569 56.594 54.840 0.308 0.000 0.744 67 L CB -0.934 41.275 42.059 0.250 0.000 0.893 67 L HN 0.079 nan 8.230 nan 0.000 0.433 68 W N -0.581 120.796 121.300 0.129 0.000 2.321 68 W HA -0.256 4.403 4.660 -0.001 0.000 0.306 68 W C 2.638 179.226 176.519 0.115 0.000 1.217 68 W CA 1.555 58.962 57.345 0.104 0.000 1.257 68 W CB -1.469 28.047 29.460 0.093 0.000 1.145 68 W HN 0.293 nan 8.180 nan 0.000 0.509 69 F N 0.513 120.625 119.950 0.271 0.000 2.069 69 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 69 F C 2.409 178.207 175.800 -0.003 0.000 1.113 69 F CA 2.488 60.540 58.000 0.088 0.000 1.214 69 F CB -0.940 38.050 39.000 -0.018 0.000 0.978 69 F HN -0.101 nan 8.300 nan 0.000 0.474 70 H N -0.959 118.155 119.070 0.073 0.000 2.491 70 H HA 0.007 4.562 4.556 -0.001 0.000 0.290 70 H C 1.361 176.636 175.328 -0.089 0.000 1.050 70 H CA 1.108 57.110 56.048 -0.077 0.000 1.309 70 H CB -0.618 29.187 29.762 0.072 0.000 1.392 70 H HN 0.147 nan 8.280 nan 0.000 0.554 74 L N 1.005 122.235 121.223 0.012 0.000 1.994 74 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 74 L C 2.167 179.158 176.870 0.202 0.000 1.071 74 L CA 2.446 57.342 54.840 0.094 0.000 0.745 74 L CB -0.540 41.572 42.059 0.088 0.000 0.892 74 L HN 0.375 nan 8.230 nan 0.000 0.431 75 L N -1.090 120.223 121.223 0.150 0.000 2.013 75 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 75 L C 2.377 179.335 176.870 0.146 0.000 1.073 75 L CA 2.013 56.945 54.840 0.153 0.000 0.753 75 L CB -1.138 40.962 42.059 0.068 0.000 0.890 75 L HN 0.317 nan 8.230 nan 0.000 0.432 76 T N -1.552 113.081 114.554 0.133 0.000 2.788 76 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 76 T C 1.653 176.372 174.700 0.032 0.000 1.044 76 T CA 1.366 63.523 62.100 0.096 0.000 1.139 76 T CB -0.352 68.623 68.868 0.179 0.000 0.867 76 T HN 0.367 nan 8.240 nan 0.000 0.454 77 Y N 1.198 121.498 120.300 0.000 0.000 2.352 77 Y HA -0.122 4.427 4.550 -0.001 0.000 0.292 77 Y C 1.875 177.610 175.900 -0.275 0.000 1.136 77 Y CA 1.232 59.235 58.100 -0.162 0.000 1.227 77 Y CB -0.070 38.341 38.460 -0.082 0.000 0.991 77 Y HN 0.322 nan 8.280 nan 0.000 0.545 78 H N -0.245 118.887 119.070 0.104 0.000 2.537 78 H HA 0.259 4.815 4.556 -0.001 0.000 0.295 78 H C 1.606 176.906 175.328 -0.048 0.000 1.054 78 H CA 0.335 56.389 56.048 0.010 0.000 1.156 78 H CB -0.267 29.546 29.762 0.085 0.000 1.468 78 H HN 0.482 nan 8.280 nan 0.000 0.551 79 G N 1.280 110.072 108.800 -0.013 0.000 2.225 79 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.267 79 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.267 79 G C 0.175 175.078 174.900 0.005 0.000 1.024 79 G CA 0.624 45.704 45.100 -0.033 0.000 0.784 79 G HN 0.328 nan 8.290 nan 0.000 0.507 80 L N -1.636 119.610 121.223 0.038 0.000 2.293 80 L HA 0.970 5.309 4.340 -0.001 0.000 0.264 80 L C 0.801 177.686 176.870 0.024 0.000 1.029 80 L CA -1.454 53.405 54.840 0.031 0.000 0.897 80 L CB 1.531 43.619 42.059 0.049 0.000 1.497 80 L HN 0.443 nan 8.230 nan 0.000 0.495 81 R N -1.878 118.632 120.500 0.016 0.000 2.690 81 R HA 0.356 4.695 4.340 -0.001 0.000 0.269 81 R C -2.794 173.507 176.300 0.002 0.000 1.037 81 R CA -1.510 54.597 56.100 0.012 0.000 0.877 81 R CB 0.662 30.969 30.300 0.012 0.000 1.255 81 R HN 0.072 nan 8.270 nan 0.000 0.467 82 P HA -0.305 nan 4.420 nan 0.000 0.222 82 P C 0.450 177.738 177.300 -0.019 0.000 1.159 82 P CA 1.993 65.084 63.100 -0.015 0.000 0.920 82 P CB 0.141 31.846 31.700 0.009 0.000 0.793 83 E N -0.904 119.294 120.200 -0.002 0.000 2.147 83 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 83 E C 1.751 178.349 176.600 -0.004 0.000 1.005 83 E CA 1.467 57.868 56.400 0.002 0.000 0.810 83 E CB -0.826 28.880 29.700 0.010 0.000 0.736 83 E HN 0.394 nan 8.360 nan 0.000 0.460 84 D N -0.156 120.239 120.400 -0.009 0.000 2.104 84 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 84 D C 2.028 178.313 176.300 -0.024 0.000 0.994 84 D CA 1.243 55.235 54.000 -0.013 0.000 0.830 84 D CB -0.249 40.544 40.800 -0.013 0.000 0.959 84 D HN 0.098 nan 8.370 nan 0.000 0.452 85 V N 1.361 121.249 119.914 -0.043 0.000 2.358 85 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 85 V C 1.661 177.714 176.094 -0.067 0.000 1.047 85 V CA 0.735 62.991 62.300 -0.072 0.000 1.035 85 V CB -0.415 31.335 31.823 -0.122 0.000 0.658 85 V HN -0.041 nan 8.190 nan 0.000 0.452 89 L N 0.842 122.071 121.223 0.010 0.000 2.056 89 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 89 L C 2.489 179.409 176.870 0.084 0.000 1.078 89 L CA 1.830 56.682 54.840 0.020 0.000 0.749 89 L CB -0.412 41.642 42.059 -0.009 0.000 0.901 89 L HN 0.371 nan 8.230 nan 0.000 0.433 90 H N -0.109 118.949 119.070 -0.020 0.000 2.357 90 H HA -0.187 4.368 4.556 -0.001 0.000 0.301 90 H C 2.481 177.804 175.328 -0.010 0.000 1.082 90 H CA 1.238 57.280 56.048 -0.011 0.000 1.342 90 H CB 0.277 30.034 29.762 -0.009 0.000 1.389 90 H HN 0.127 nan 8.280 nan 0.000 0.511 91 R N 0.457 120.927 120.500 -0.049 0.000 2.127 91 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 91 R C 2.142 178.410 176.300 -0.054 0.000 1.134 91 R CA 1.272 57.299 56.100 -0.122 0.000 0.975 91 R CB 0.101 30.350 30.300 -0.085 0.000 0.865 91 R HN 0.406 nan 8.270 nan 0.000 0.447 92 R N 0.236 120.732 120.500 -0.006 0.000 2.062 92 R HA -0.003 4.336 4.340 -0.001 0.000 0.213 92 R C 0.206 176.519 176.300 0.022 0.000 1.214 92 R CA 0.640 56.742 56.100 0.004 0.000 0.951 92 R CB -0.359 29.945 30.300 0.007 0.000 0.804 92 R HN 0.014 nan 8.270 nan 0.000 0.473 93 E N 0.616 120.841 120.200 0.042 0.000 2.220 93 E HA 0.279 4.628 4.350 -0.001 0.000 0.272 93 E C 0.028 176.683 176.600 0.091 0.000 1.099 93 E CA 0.892 57.323 56.400 0.053 0.000 0.907 93 E CB 0.734 30.461 29.700 0.046 0.000 1.022 93 E HN 0.571 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.845 108.800 0.074 0.000 5.446 94 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 94 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 94 G CA 0.000 45.160 45.100 0.100 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925