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_J 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 0.474 120.422 119.914 0.058 0.000 3.161 5 V HA 0.239 4.359 4.120 0.001 0.000 0.228 5 V C 2.472 178.618 176.094 0.086 0.000 1.415 5 V CA 0.201 62.541 62.300 0.066 0.000 1.285 5 V CB 0.479 32.343 31.823 0.069 0.000 1.100 5 V HN 0.179 nan 8.190 nan 0.000 0.478 6 L N 0.209 121.490 121.223 0.097 0.000 2.093 6 L HA -0.072 4.269 4.340 0.001 0.000 0.208 6 L C 2.473 179.394 176.870 0.084 0.000 1.085 6 L CA 1.611 56.517 54.840 0.111 0.000 0.755 6 L CB -0.666 41.460 42.059 0.111 0.000 0.904 6 L HN 0.288 nan 8.230 nan 0.000 0.435 7 K N 0.373 120.811 120.400 0.064 0.000 2.063 7 K HA -0.148 4.173 4.320 0.001 0.000 0.208 7 K C 1.872 178.505 176.600 0.055 0.000 1.048 7 K CA 1.531 57.848 56.287 0.050 0.000 0.928 7 K CB -0.302 32.222 32.500 0.039 0.000 0.713 7 K HN 0.457 nan 8.250 nan 0.000 0.442 8 N N 1.048 119.784 118.700 0.060 0.000 2.120 8 N HA -0.134 4.607 4.740 0.001 0.000 0.188 8 N C 2.038 177.595 175.510 0.079 0.000 1.024 8 N CA 1.180 54.266 53.050 0.061 0.000 0.852 8 N CB -0.214 38.307 38.487 0.056 0.000 1.003 8 N HN 0.167 nan 8.380 nan 0.000 0.424 9 I N 1.684 122.315 120.570 0.102 0.000 2.226 9 I HA -0.232 3.939 4.170 0.001 0.000 0.245 9 I C 2.648 178.837 176.117 0.120 0.000 1.100 9 I CA 0.849 62.235 61.300 0.144 0.000 1.374 9 I CB -0.433 37.685 38.000 0.198 0.000 1.057 9 I HN 0.075 nan 8.210 nan 0.000 0.413 10 A N 0.838 123.710 122.820 0.087 0.000 1.865 10 A HA -0.263 4.057 4.320 0.001 0.000 0.217 10 A C 1.979 179.600 177.584 0.061 0.000 1.191 10 A CA 2.238 54.312 52.037 0.061 0.000 0.623 10 A CB -0.706 18.320 19.000 0.045 0.000 0.826 10 A HN 0.363 nan 8.150 nan 0.000 0.444 11 D N -0.511 119.922 120.400 0.056 0.000 2.149 11 D HA -0.105 4.536 4.640 0.001 0.000 0.198 11 D C 2.024 178.359 176.300 0.058 0.000 0.990 11 D CA 1.889 55.916 54.000 0.046 0.000 0.839 11 D CB -0.733 40.091 40.800 0.040 0.000 0.948 11 D HN 0.455 nan 8.370 nan 0.000 0.460 12 T N 1.195 115.796 114.554 0.079 0.000 2.821 12 T HA -0.053 4.298 4.350 0.001 0.000 0.267 12 T C 2.282 177.054 174.700 0.121 0.000 1.046 12 T CA 0.497 62.654 62.100 0.095 0.000 1.139 12 T CB -0.204 68.732 68.868 0.113 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.749 122.054 121.223 0.136 0.000 1.994 13 L HA -0.098 4.242 4.340 0.001 0.000 0.208 13 L C 2.784 179.756 176.870 0.170 0.000 1.071 13 L CA 1.511 56.471 54.840 0.200 0.000 0.745 13 L CB -0.614 41.544 42.059 0.166 0.000 0.892 13 L HN 0.295 nan 8.230 nan 0.000 0.431 14 E N 0.216 120.458 120.200 0.070 0.000 2.110 14 E HA -0.226 4.125 4.350 0.001 0.000 0.193 14 E C 2.273 178.863 176.600 -0.016 0.000 0.988 14 E CA 1.068 57.459 56.400 -0.014 0.000 0.804 14 E CB -0.191 29.500 29.700 -0.015 0.000 0.745 14 E HN 0.512 nan 8.360 nan 0.000 0.458 15 A N 2.306 125.142 122.820 0.027 0.000 1.851 15 A HA -0.216 4.104 4.320 0.001 0.000 0.216 15 A C 2.075 179.677 177.584 0.031 0.000 1.195 15 A CA 1.775 53.828 52.037 0.026 0.000 0.622 15 A CB -0.570 18.456 19.000 0.042 0.000 0.831 15 A HN 0.263 nan 8.150 nan 0.000 0.444 16 R N -0.876 119.670 120.500 0.076 0.000 2.391 16 R HA 0.217 4.558 4.340 0.001 0.000 0.249 16 R C 1.480 177.850 176.300 0.116 0.000 0.957 16 R CA 0.332 56.492 56.100 0.101 0.000 1.093 16 R CB -0.181 30.202 30.300 0.138 0.000 1.156 16 R HN 0.324 nan 8.270 nan 0.000 0.526 17 R N 2.233 122.715 120.500 -0.029 0.000 2.094 17 R HA -0.150 4.191 4.340 0.001 0.000 0.239 17 R C 0.213 176.373 176.300 -0.233 0.000 1.137 17 R CA 1.932 57.812 56.100 -0.366 0.000 0.943 17 R CB -0.053 29.990 30.300 -0.428 0.000 0.850 17 R HN 0.447 nan 8.270 nan 0.000 0.433 18 E N -0.376 119.758 120.200 -0.110 0.000 3.269 18 E HA 0.359 4.709 4.350 0.001 0.000 0.221 18 E C -0.955 175.642 176.600 -0.005 0.000 1.113 18 E CA -0.231 56.138 56.400 -0.051 0.000 1.385 18 E CB 1.095 30.752 29.700 -0.072 0.000 1.345 18 E HN 0.448 nan 8.360 nan 0.000 0.435 19 A N 0.715 123.553 122.820 0.030 0.000 2.517 19 A HA 0.807 5.127 4.320 0.001 0.000 0.280 19 A C 0.173 177.767 177.584 0.018 0.000 1.353 19 A CA -0.406 51.649 52.037 0.030 0.000 0.907 19 A CB 0.385 19.416 19.000 0.052 0.000 1.495 19 A HN 0.363 nan 8.150 nan 0.000 0.506 20 A N -0.285 122.539 122.820 0.007 0.000 2.440 20 A HA 0.515 4.836 4.320 0.001 0.000 0.251 20 A C -1.717 175.848 177.584 -0.032 0.000 1.089 20 A CA -0.994 51.028 52.037 -0.025 0.000 0.779 20 A CB -0.423 18.566 19.000 -0.017 0.000 1.022 20 A HN 0.453 nan 8.150 nan 0.000 0.492 21 P HA -0.160 nan 4.420 nan 0.000 0.217 21 P C 0.989 178.274 177.300 -0.024 0.000 1.148 21 P CA 1.220 64.247 63.100 -0.121 0.000 0.828 21 P CB 0.273 31.755 31.700 -0.363 0.000 0.783 22 Q N -1.463 118.324 119.800 -0.022 0.000 2.392 22 Q HA 0.074 4.415 4.340 0.001 0.000 0.203 22 Q C 2.071 178.088 176.000 0.028 0.000 0.917 22 Q CA 0.472 56.282 55.803 0.012 0.000 0.939 22 Q CB -0.751 27.989 28.738 0.004 0.000 1.063 22 Q HN 0.219 nan 8.270 nan 0.000 0.516 23 S N 0.286 116.001 115.700 0.026 0.000 2.359 23 S HA -0.106 4.365 4.470 0.001 0.000 0.223 23 S C 1.129 175.764 174.600 0.058 0.000 1.039 23 S CA 1.558 59.781 58.200 0.038 0.000 1.042 23 S CB 0.122 63.346 63.200 0.041 0.000 0.915 23 S HN 0.341 nan 8.310 nan 0.000 0.439 24 S N -2.766 112.980 115.700 0.075 0.000 2.752 24 S HA 0.475 4.946 4.470 0.001 0.000 0.284 24 S C -0.119 174.562 174.600 0.133 0.000 1.189 24 S CA -0.098 58.166 58.200 0.106 0.000 0.835 24 S CB 0.370 63.637 63.200 0.112 0.000 1.192 24 S HN 0.409 nan 8.310 nan 0.000 0.506 25 Y N 1.901 122.228 120.300 0.045 0.000 2.184 25 Y HA 0.063 4.613 4.550 0.001 0.000 0.290 25 Y C 1.916 177.836 175.900 0.033 0.000 1.129 25 Y CA 2.372 60.498 58.100 0.044 0.000 1.144 25 Y CB -0.894 37.593 38.460 0.045 0.000 0.995 25 Y HN 0.332 nan 8.280 nan 0.000 0.513 26 V N 1.091 120.923 119.914 -0.138 0.000 2.392 26 V HA -0.342 3.779 4.120 0.001 0.000 0.249 26 V C 2.719 178.653 176.094 -0.267 0.000 1.059 26 V CA 1.863 63.973 62.300 -0.316 0.000 1.051 26 V CB -1.759 30.038 31.823 -0.043 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.828 123.642 122.820 -0.010 0.000 1.898 27 A HA -0.189 4.132 4.320 0.001 0.000 0.216 27 A C 2.571 180.205 177.584 0.084 0.000 1.181 27 A CA 2.132 54.242 52.037 0.122 0.000 0.620 27 A CB -0.768 18.297 19.000 0.108 0.000 0.819 27 A HN 0.686 nan 8.150 nan 0.000 0.442 28 S N -0.025 115.677 115.700 0.004 0.000 2.382 28 S HA -0.108 4.362 4.470 0.001 0.000 0.228 28 S C 1.944 176.542 174.600 -0.004 0.000 1.027 28 S CA 1.378 59.601 58.200 0.038 0.000 0.991 28 S CB -0.718 62.508 63.200 0.044 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.197 120.899 121.223 -0.211 0.000 1.976 29 L HA -0.040 4.301 4.340 0.001 0.000 0.209 29 L C 2.620 179.420 176.870 -0.116 0.000 1.071 29 L CA 1.933 56.607 54.840 -0.277 0.000 0.746 29 L CB -0.617 41.107 42.059 -0.558 0.000 0.890 29 L HN 0.303 nan 8.230 nan 0.000 0.432 30 F N -1.153 118.782 119.950 -0.025 0.000 2.154 30 F HA -0.347 4.181 4.527 0.001 0.000 0.301 30 F C 2.715 178.583 175.800 0.113 0.000 1.087 30 F CA 1.456 59.496 58.000 0.067 0.000 1.274 30 F CB -0.400 38.646 39.000 0.077 0.000 1.009 30 F HN 0.282 nan 8.300 nan 0.000 0.485 31 H N 0.865 120.053 119.070 0.195 0.000 2.389 31 H HA -0.103 4.454 4.556 0.001 0.000 0.299 31 H C 2.022 177.399 175.328 0.081 0.000 1.081 31 H CA 1.395 57.514 56.048 0.119 0.000 1.345 31 H CB 0.094 29.904 29.762 0.079 0.000 1.393 31 H HN 0.249 nan 8.280 nan 0.000 0.520 32 K N -0.038 120.358 120.400 -0.007 0.000 2.097 32 K HA 0.034 4.354 4.320 0.001 0.000 0.206 32 K C 0.874 177.421 176.600 -0.087 0.000 1.049 32 K CA 0.732 56.969 56.287 -0.084 0.000 0.933 32 K CB 0.157 32.635 32.500 -0.037 0.000 0.717 32 K HN 0.493 nan 8.250 nan 0.000 0.442 33 G N 0.153 108.921 108.800 -0.053 0.000 2.371 33 G HA2 -0.194 3.766 3.960 0.001 0.000 0.663 33 G HA3 -0.194 3.766 3.960 0.001 0.000 0.663 33 G C 0.074 174.779 174.900 -0.324 0.000 1.311 33 G CA -0.116 44.935 45.100 -0.083 0.000 0.985 33 G HN 0.124 nan 8.290 nan 0.000 0.566 34 E N -0.635 119.288 120.200 -0.462 0.000 2.049 34 E HA -0.208 4.142 4.350 0.001 0.000 0.198 34 E C 1.844 178.270 176.600 -0.289 0.000 1.007 34 E CA 2.065 58.100 56.400 -0.608 0.000 0.809 34 E CB -0.138 29.391 29.700 -0.285 0.000 0.749 34 E HN 0.452 nan 8.360 nan 0.000 0.450 35 D N 0.191 120.498 120.400 -0.155 0.000 2.106 35 D HA -0.197 4.444 4.640 0.001 0.000 0.191 35 D C 1.851 178.092 176.300 -0.099 0.000 0.997 35 D CA 1.707 55.650 54.000 -0.094 0.000 0.834 35 D CB -0.561 40.206 40.800 -0.056 0.000 0.956 35 D HN 0.343 nan 8.370 nan 0.000 0.448 36 A N 0.315 123.069 122.820 -0.109 0.000 1.986 36 A HA -0.178 4.143 4.320 0.001 0.000 0.220 36 A C 2.374 179.895 177.584 -0.105 0.000 1.171 36 A CA 1.153 53.135 52.037 -0.090 0.000 0.640 36 A CB -0.705 18.243 19.000 -0.086 0.000 0.811 36 A HN 0.267 nan 8.150 nan 0.000 0.451 37 I N -0.720 119.753 120.570 -0.161 0.000 2.333 37 I HA -0.181 3.990 4.170 0.001 0.000 0.246 37 I C 2.250 178.314 176.117 -0.088 0.000 1.106 37 I CA 0.807 62.020 61.300 -0.143 0.000 1.411 37 I CB -0.297 37.558 38.000 -0.242 0.000 1.082 37 I HN 0.258 nan 8.210 nan 0.000 0.420 38 L N 0.500 121.667 121.223 -0.094 0.000 2.131 38 L HA -0.186 4.155 4.340 0.001 0.000 0.210 38 L C 2.622 179.466 176.870 -0.044 0.000 1.092 38 L CA 1.148 55.959 54.840 -0.050 0.000 0.759 38 L CB -0.608 41.427 42.059 -0.039 0.000 0.903 38 L HN 0.198 nan 8.230 nan 0.000 0.435 39 K N 0.357 120.725 120.400 -0.054 0.000 2.032 39 K HA -0.225 4.095 4.320 0.001 0.000 0.209 39 K C 2.186 178.746 176.600 -0.066 0.000 1.048 39 K CA 1.366 57.624 56.287 -0.047 0.000 0.927 39 K CB -0.143 32.332 32.500 -0.042 0.000 0.712 39 K HN 0.039 nan 8.250 nan 0.000 0.441 40 K N 1.042 121.381 120.400 -0.103 0.000 2.057 40 K HA -0.083 4.238 4.320 0.001 0.000 0.207 40 K C 1.999 178.491 176.600 -0.180 0.000 1.049 40 K CA 0.807 56.966 56.287 -0.213 0.000 0.931 40 K CB -0.305 31.960 32.500 -0.390 0.000 0.714 40 K HN -0.100 nan 8.250 nan 0.000 0.440 41 V N 0.638 120.506 119.914 -0.076 0.000 2.295 41 V HA -0.274 3.847 4.120 0.001 0.000 0.246 41 V C 2.251 178.344 176.094 -0.001 0.000 1.049 41 V CA 2.062 64.363 62.300 0.001 0.000 1.024 41 V CB -0.852 30.990 31.823 0.033 0.000 0.648 41 V HN 0.436 nan 8.190 nan 0.000 0.447 42 A N -0.522 122.290 122.820 -0.014 0.000 1.902 42 A HA -0.269 4.051 4.320 0.001 0.000 0.217 42 A C 2.287 179.864 177.584 -0.012 0.000 1.181 42 A CA 1.972 54.005 52.037 -0.007 0.000 0.623 42 A CB -0.517 18.477 19.000 -0.010 0.000 0.818 42 A HN 0.638 nan 8.150 nan 0.000 0.443 43 E N -0.273 119.908 120.200 -0.032 0.000 2.038 43 E HA -0.243 4.108 4.350 0.001 0.000 0.195 43 E C 1.781 178.366 176.600 -0.025 0.000 1.000 43 E CA 1.472 57.853 56.400 -0.032 0.000 0.803 43 E CB -0.128 29.539 29.700 -0.055 0.000 0.750 43 E HN 0.530 nan 8.360 nan 0.000 0.448 44 E N 0.190 120.370 120.200 -0.034 0.000 2.153 44 E HA -0.167 4.183 4.350 0.001 0.000 0.194 44 E C 1.856 178.460 176.600 0.006 0.000 0.988 44 E CA 0.964 57.358 56.400 -0.010 0.000 0.811 44 E CB -0.313 29.404 29.700 0.028 0.000 0.746 44 E HN 0.396 nan 8.360 nan 0.000 0.466 45 A N 1.444 124.275 122.820 0.019 0.000 1.898 45 A HA -0.007 4.314 4.320 0.001 0.000 0.216 45 A C 2.416 180.008 177.584 0.014 0.000 1.181 45 A CA 1.852 53.906 52.037 0.029 0.000 0.620 45 A CB -0.493 18.526 19.000 0.033 0.000 0.819 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 A N -0.524 122.301 122.820 0.008 0.000 1.930 46 A HA -0.108 4.212 4.320 0.001 0.000 0.217 46 A C 1.942 179.530 177.584 0.007 0.000 1.175 46 A CA 1.801 53.842 52.037 0.008 0.000 0.627 46 A CB -0.435 18.569 19.000 0.007 0.000 0.815 46 A HN 0.582 nan 8.150 nan 0.000 0.443 47 E N -0.777 119.422 120.200 -0.003 0.000 2.150 47 E HA -0.104 4.246 4.350 0.001 0.000 0.193 47 E C 1.922 178.494 176.600 -0.046 0.000 0.985 47 E CA 1.492 57.886 56.400 -0.009 0.000 0.814 47 E CB -0.135 29.547 29.700 -0.029 0.000 0.752 47 E HN 0.547 nan 8.360 nan 0.000 0.466 48 T N 0.734 115.260 114.554 -0.047 0.000 2.746 48 T HA -0.103 4.248 4.350 0.001 0.000 0.267 48 T C 0.707 175.398 174.700 -0.015 0.000 1.039 48 T CA 0.370 62.442 62.100 -0.047 0.000 1.142 48 T CB -0.090 68.769 68.868 -0.015 0.000 0.866 48 T HN -0.014 nan 8.240 nan 0.000 0.444 52 S N 0.126 115.838 115.700 0.019 0.000 2.368 52 S HA -0.196 4.275 4.470 0.001 0.000 0.225 52 S C 1.996 176.607 174.600 0.018 0.000 1.030 52 S CA 2.318 60.527 58.200 0.014 0.000 0.999 52 S CB -0.242 62.964 63.200 0.010 0.000 0.844 52 S HN 0.371 nan 8.310 nan 0.000 0.459 53 K N 1.279 121.692 120.400 0.021 0.000 2.097 53 K HA 0.024 4.345 4.320 0.001 0.000 0.206 53 K C 1.306 177.917 176.600 0.019 0.000 1.049 53 K CA 1.523 57.821 56.287 0.019 0.000 0.933 53 K CB -0.358 32.153 32.500 0.018 0.000 0.717 53 K HN 0.333 nan 8.250 nan 0.000 0.442 54 D N -0.005 120.411 120.400 0.026 0.000 2.349 54 D HA -0.019 4.622 4.640 0.001 0.000 0.224 54 D C 0.049 176.361 176.300 0.020 0.000 1.029 54 D CA 0.269 54.282 54.000 0.023 0.000 0.879 54 D CB 0.221 41.038 40.800 0.029 0.000 0.906 54 D HN -0.009 nan 8.370 nan 0.000 0.528 55 K N 0.289 120.702 120.400 0.021 0.000 3.104 55 K HA -0.199 4.122 4.320 0.001 0.000 0.285 55 K C -0.255 176.357 176.600 0.020 0.000 1.136 55 K CA 0.683 56.980 56.287 0.016 0.000 0.842 55 K CB -1.167 31.338 32.500 0.010 0.000 1.217 55 K HN 0.063 nan 8.250 nan 0.000 0.467 56 D N 0.804 121.224 120.400 0.035 0.000 2.545 56 D HA 0.048 4.688 4.640 0.001 0.000 0.227 56 D C 0.669 176.999 176.300 0.051 0.000 1.150 56 D CA 0.184 54.211 54.000 0.046 0.000 1.046 56 D CB 0.240 41.084 40.800 0.073 0.000 1.098 56 D HN 0.235 nan 8.370 nan 0.000 0.502 57 K N 1.087 121.501 120.400 0.024 0.000 2.218 57 K HA -0.186 4.135 4.320 0.001 0.000 0.205 57 K C 1.574 178.179 176.600 0.008 0.000 1.046 57 K CA 0.816 57.109 56.287 0.009 0.000 0.933 57 K CB 0.248 32.747 32.500 -0.000 0.000 0.728 57 K HN 0.301 nan 8.250 nan 0.000 0.454 58 L N -0.159 121.079 121.223 0.025 0.000 2.131 58 L HA -0.103 4.237 4.340 0.001 0.000 0.206 58 L C 2.346 179.252 176.870 0.059 0.000 1.087 58 L CA 1.486 56.341 54.840 0.024 0.000 0.767 58 L CB -0.475 41.597 42.059 0.021 0.000 0.917 58 L HN 0.292 nan 8.230 nan 0.000 0.441 59 H N -1.181 117.869 119.070 -0.032 0.000 2.428 59 H HA -0.135 4.422 4.556 0.001 0.000 0.296 59 H C 2.176 177.483 175.328 -0.035 0.000 1.062 59 H CA 1.170 57.199 56.048 -0.032 0.000 1.350 59 H CB 0.423 30.170 29.762 -0.024 0.000 1.403 59 H HN 0.201 nan 8.280 nan 0.000 0.533 60 L N 0.870 122.066 121.223 -0.046 0.000 1.989 60 L HA -0.175 4.166 4.340 0.001 0.000 0.211 60 L C 2.405 179.193 176.870 -0.137 0.000 1.071 60 L CA 1.417 56.194 54.840 -0.106 0.000 0.749 60 L CB -0.915 41.115 42.059 -0.047 0.000 0.890 60 L HN 0.086 nan 8.230 nan 0.000 0.431 61 V N 0.197 120.045 119.914 -0.109 0.000 2.407 61 V HA -0.258 3.863 4.120 0.001 0.000 0.248 61 V C 2.753 178.753 176.094 -0.155 0.000 1.055 61 V CA 1.950 64.165 62.300 -0.141 0.000 1.049 61 V CB -0.828 30.930 31.823 -0.109 0.000 0.662 61 V HN 0.464 nan 8.190 nan 0.000 0.455 62 R N -0.216 120.210 120.500 -0.123 0.000 2.092 62 R HA -0.117 4.224 4.340 0.001 0.000 0.231 62 R C 2.289 178.505 176.300 -0.141 0.000 1.119 62 R CA 1.222 57.257 56.100 -0.109 0.000 0.970 62 R CB -0.286 29.988 30.300 -0.044 0.000 0.864 62 R HN 0.520 nan 8.270 nan 0.000 0.440 63 E N 0.535 120.603 120.200 -0.220 0.000 2.046 63 E HA -0.078 4.272 4.350 0.001 0.000 0.190 63 E C 2.243 178.777 176.600 -0.109 0.000 0.982 63 E CA 0.721 57.007 56.400 -0.190 0.000 0.800 63 E CB -0.369 29.152 29.700 -0.298 0.000 0.756 63 E HN 0.052 nan 8.360 nan 0.000 0.449 64 V N 1.884 121.705 119.914 -0.155 0.000 2.392 64 V HA -0.278 3.843 4.120 0.001 0.000 0.249 64 V C 2.385 178.299 176.094 -0.299 0.000 1.059 64 V CA 1.884 64.069 62.300 -0.191 0.000 1.051 64 V CB -0.815 30.841 31.823 -0.278 0.000 0.658 64 V HN 0.251 nan 8.190 nan 0.000 0.455 65 A N -0.461 122.200 122.820 -0.265 0.000 1.897 65 A HA -0.235 4.085 4.320 0.001 0.000 0.215 65 A C 2.080 179.701 177.584 0.061 0.000 1.181 65 A CA 1.838 53.761 52.037 -0.191 0.000 0.620 65 A CB -0.598 18.305 19.000 -0.163 0.000 0.821 65 A HN 0.518 nan 8.150 nan 0.000 0.443 66 D N -0.649 119.797 120.400 0.076 0.000 2.178 66 D HA -0.113 4.528 4.640 0.001 0.000 0.201 66 D C 1.769 178.319 176.300 0.418 0.000 0.980 66 D CA 0.960 55.105 54.000 0.241 0.000 0.842 66 D CB -0.150 40.745 40.800 0.157 0.000 0.948 66 D HN 0.278 nan 8.370 nan 0.000 0.472 67 L N -0.499 120.889 121.223 0.276 0.000 1.988 67 L HA -0.091 4.250 4.340 0.001 0.000 0.207 67 L C 1.852 178.985 176.870 0.438 0.000 1.071 67 L CA 1.599 56.629 54.840 0.315 0.000 0.744 67 L CB -0.969 41.242 42.059 0.254 0.000 0.893 67 L HN 0.095 nan 8.230 nan 0.000 0.433 68 W N -0.641 120.737 121.300 0.131 0.000 2.321 68 W HA -0.257 4.404 4.660 0.001 0.000 0.306 68 W C 2.640 179.230 176.519 0.118 0.000 1.217 68 W CA 1.574 58.983 57.345 0.106 0.000 1.257 68 W CB -1.435 28.081 29.460 0.094 0.000 1.145 68 W HN 0.290 nan 8.180 nan 0.000 0.509 69 F N 0.446 120.558 119.950 0.269 0.000 2.069 69 F HA -0.262 4.266 4.527 0.001 0.000 0.298 69 F C 2.415 178.205 175.800 -0.017 0.000 1.113 69 F CA 2.480 60.530 58.000 0.084 0.000 1.214 69 F CB -0.919 38.071 39.000 -0.017 0.000 0.978 69 F HN -0.107 nan 8.300 nan 0.000 0.474 70 H N -0.914 118.211 119.070 0.092 0.000 2.491 70 H HA -0.002 4.554 4.556 0.001 0.000 0.290 70 H C 1.375 176.648 175.328 -0.092 0.000 1.050 70 H CA 1.136 57.145 56.048 -0.065 0.000 1.309 70 H CB -0.626 29.184 29.762 0.081 0.000 1.392 70 H HN 0.147 nan 8.280 nan 0.000 0.554 74 L N 0.968 122.189 121.223 -0.004 0.000 1.994 74 L HA -0.009 4.331 4.340 0.001 0.000 0.208 74 L C 2.149 179.140 176.870 0.202 0.000 1.071 74 L CA 2.380 57.272 54.840 0.087 0.000 0.745 74 L CB -0.520 41.589 42.059 0.084 0.000 0.892 74 L HN 0.370 nan 8.230 nan 0.000 0.431 75 L N -1.104 120.208 121.223 0.147 0.000 2.013 75 L HA -0.273 4.068 4.340 0.001 0.000 0.212 75 L C 2.377 179.338 176.870 0.152 0.000 1.073 75 L CA 1.975 56.907 54.840 0.152 0.000 0.753 75 L CB -1.132 40.965 42.059 0.065 0.000 0.890 75 L HN 0.305 nan 8.230 nan 0.000 0.432 76 T N -1.490 113.149 114.554 0.142 0.000 2.788 76 T HA -0.265 4.085 4.350 0.001 0.000 0.268 76 T C 1.664 176.407 174.700 0.072 0.000 1.044 76 T CA 1.392 63.563 62.100 0.119 0.000 1.139 76 T CB -0.360 68.637 68.868 0.214 0.000 0.867 76 T HN 0.358 nan 8.240 nan 0.000 0.454 77 Y N 1.191 121.527 120.300 0.060 0.000 2.352 77 Y HA -0.127 4.424 4.550 0.001 0.000 0.292 77 Y C 1.881 177.646 175.900 -0.226 0.000 1.136 77 Y CA 1.243 59.289 58.100 -0.090 0.000 1.227 77 Y CB -0.082 38.358 38.460 -0.033 0.000 0.991 77 Y HN 0.327 nan 8.280 nan 0.000 0.545 78 H N -0.332 118.795 119.070 0.094 0.000 2.537 78 H HA 0.263 4.819 4.556 0.001 0.000 0.295 78 H C 1.603 176.901 175.328 -0.050 0.000 1.054 78 H CA 0.344 56.393 56.048 0.001 0.000 1.156 78 H CB -0.221 29.589 29.762 0.079 0.000 1.468 78 H HN 0.471 nan 8.280 nan 0.000 0.551 79 G N 1.290 110.087 108.800 -0.006 0.000 2.225 79 G HA2 -0.278 3.682 3.960 0.001 0.000 0.267 79 G HA3 -0.278 3.682 3.960 0.001 0.000 0.267 79 G C 0.160 175.065 174.900 0.008 0.000 1.024 79 G CA 0.616 45.699 45.100 -0.029 0.000 0.784 79 G HN 0.324 nan 8.290 nan 0.000 0.507 80 L N -1.611 119.637 121.223 0.042 0.000 2.293 80 L HA 0.971 5.312 4.340 0.001 0.000 0.264 80 L C 0.785 177.671 176.870 0.026 0.000 1.029 80 L CA -1.470 53.390 54.840 0.033 0.000 0.897 80 L CB 1.579 43.667 42.059 0.048 0.000 1.497 80 L HN 0.442 nan 8.230 nan 0.000 0.495 81 R N -1.831 118.678 120.500 0.016 0.000 2.690 81 R HA 0.375 4.715 4.340 0.001 0.000 0.269 81 R C -2.779 173.521 176.300 -0.000 0.000 1.037 81 R CA -1.532 54.575 56.100 0.012 0.000 0.877 81 R CB 0.649 30.956 30.300 0.011 0.000 1.255 81 R HN 0.074 nan 8.270 nan 0.000 0.467 82 P HA -0.293 nan 4.420 nan 0.000 0.222 82 P C 0.434 177.722 177.300 -0.021 0.000 1.159 82 P CA 1.920 65.010 63.100 -0.018 0.000 0.920 82 P CB 0.141 31.845 31.700 0.006 0.000 0.793 83 E N -0.849 119.349 120.200 -0.004 0.000 2.130 83 E HA -0.209 4.141 4.350 0.001 0.000 0.196 83 E C 1.760 178.358 176.600 -0.004 0.000 0.998 83 E CA 1.442 57.842 56.400 0.001 0.000 0.806 83 E CB -0.836 28.870 29.700 0.010 0.000 0.738 83 E HN 0.385 nan 8.360 nan 0.000 0.459 84 D N -0.161 120.233 120.400 -0.010 0.000 2.104 84 D HA -0.137 4.504 4.640 0.001 0.000 0.194 84 D C 2.024 178.309 176.300 -0.025 0.000 0.994 84 D CA 1.237 55.228 54.000 -0.014 0.000 0.830 84 D CB -0.235 40.557 40.800 -0.014 0.000 0.959 84 D HN 0.094 nan 8.370 nan 0.000 0.452 85 V N 1.331 121.218 119.914 -0.044 0.000 2.358 85 V HA -0.132 3.988 4.120 0.001 0.000 0.246 85 V C 1.655 177.709 176.094 -0.068 0.000 1.047 85 V CA 0.711 62.967 62.300 -0.073 0.000 1.035 85 V CB -0.374 31.375 31.823 -0.123 0.000 0.658 85 V HN -0.042 nan 8.190 nan 0.000 0.452 89 L N 0.787 122.018 121.223 0.012 0.000 2.109 89 L HA -0.000 4.340 4.340 0.001 0.000 0.207 89 L C 2.463 179.385 176.870 0.085 0.000 1.086 89 L CA 1.771 56.623 54.840 0.021 0.000 0.760 89 L CB -0.382 41.672 42.059 -0.007 0.000 0.910 89 L HN 0.366 nan 8.230 nan 0.000 0.437 90 H N -0.109 118.950 119.070 -0.018 0.000 2.357 90 H HA -0.180 4.376 4.556 0.001 0.000 0.301 90 H C 2.490 177.812 175.328 -0.009 0.000 1.082 90 H CA 1.204 57.247 56.048 -0.010 0.000 1.342 90 H CB 0.288 30.046 29.762 -0.008 0.000 1.389 90 H HN 0.121 nan 8.280 nan 0.000 0.511 91 R N 0.472 120.951 120.500 -0.036 0.000 2.127 91 R HA -0.138 4.203 4.340 0.001 0.000 0.238 91 R C 2.161 178.432 176.300 -0.049 0.000 1.134 91 R CA 1.370 57.401 56.100 -0.114 0.000 0.975 91 R CB 0.093 30.345 30.300 -0.080 0.000 0.865 91 R HN 0.405 nan 8.270 nan 0.000 0.447 92 R N 0.234 120.733 120.500 -0.002 0.000 2.062 92 R HA -0.006 4.334 4.340 0.001 0.000 0.213 92 R C 0.234 176.549 176.300 0.025 0.000 1.214 92 R CA 0.683 56.787 56.100 0.006 0.000 0.951 92 R CB -0.369 29.937 30.300 0.009 0.000 0.804 92 R HN 0.019 nan 8.270 nan 0.000 0.473 93 E N 0.607 120.834 120.200 0.044 0.000 2.220 93 E HA 0.285 4.636 4.350 0.001 0.000 0.272 93 E C 0.023 176.678 176.600 0.091 0.000 1.099 93 E CA 0.885 57.317 56.400 0.053 0.000 0.907 93 E CB 0.774 30.502 29.700 0.046 0.000 1.022 93 E HN 0.567 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.845 108.800 0.075 0.000 5.446 94 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 94 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 94 G CA 0.000 45.161 45.100 0.102 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925