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 3cqb_1_A DATA FIRST_RESID -1 DATA SEQUENCE NASKGXALRS VGGXVIESPR NETEHWLLET VGRQAQQAGI GXPTVAIYDS DATA SEQUENCE ADINAFATGA KXXDSLVAVS TGLLHNXTRD EAEAVLAHEV SHIANGDXVT DATA SEQUENCE XTLXQ 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.004 0.000 1.280 -1 N CA 0.000 53.053 53.050 0.004 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.004 0.000 1.341 0 A N 0.548 123.370 122.820 0.003 0.000 1.940 0 A HA -0.094 4.222 4.320 -0.006 0.000 0.219 0 A C 2.009 179.595 177.584 0.003 0.000 1.176 0 A CA 2.506 54.545 52.037 0.003 0.000 0.631 0 A CB -0.952 18.049 19.000 0.002 0.000 0.814 0 A HN 0.567 nan 8.150 nan 0.000 0.446 1 S N -0.770 114.933 115.700 0.005 0.000 2.522 1 S HA 0.029 4.495 4.470 -0.006 0.000 0.227 1 S C 0.867 175.471 174.600 0.006 0.000 0.986 1 S CA 0.412 58.615 58.200 0.006 0.000 0.929 1 S CB -0.373 62.832 63.200 0.007 0.000 0.769 1 S HN 0.505 nan 8.310 nan 0.000 0.529 2 K N 1.904 122.307 120.400 0.006 0.000 2.451 2 K HA 0.392 4.709 4.320 -0.006 0.000 0.280 2 K C 0.794 177.398 176.600 0.006 0.000 1.020 2 K CA 0.874 57.165 56.287 0.007 0.000 1.008 2 K CB -0.369 32.134 32.500 0.006 0.000 0.917 2 K HN 0.512 nan 8.250 nan 0.000 0.478 6 L N 1.065 122.301 121.223 0.022 0.000 2.319 6 L HA 0.711 5.047 4.340 -0.006 0.000 0.267 6 L C 0.540 177.427 176.870 0.029 0.000 1.011 6 L CA -1.276 53.578 54.840 0.023 0.000 0.818 6 L CB 1.666 43.739 42.059 0.022 0.000 1.316 6 L HN 0.871 nan 8.230 nan 0.000 0.432 7 R N 0.687 121.205 120.500 0.029 0.000 2.585 7 R HA 0.094 4.430 4.340 -0.006 0.000 0.275 7 R C -0.321 176.001 176.300 0.038 0.000 1.018 7 R CA 0.267 56.389 56.100 0.037 0.000 1.072 7 R CB 0.401 30.723 30.300 0.037 0.000 0.953 7 R HN 0.617 nan 8.270 nan 0.000 0.419 8 S N 1.853 117.577 115.700 0.041 0.000 2.563 8 S HA 0.051 4.517 4.470 -0.006 0.000 0.284 8 S C -0.463 174.158 174.600 0.035 0.000 1.331 8 S CA -0.506 57.716 58.200 0.036 0.000 1.047 8 S CB 0.709 63.927 63.200 0.031 0.000 0.859 8 S HN 0.365 nan 8.310 nan 0.000 0.514 9 V N 3.202 123.137 119.914 0.034 0.000 2.348 9 V HA 0.374 4.490 4.120 -0.006 0.000 0.270 9 V C 1.071 177.192 176.094 0.045 0.000 1.037 9 V CA -0.640 61.682 62.300 0.037 0.000 0.872 9 V CB 0.678 32.521 31.823 0.033 0.000 1.002 9 V HN 0.991 nan 8.190 nan 0.000 0.464 10 G N 3.736 112.569 108.800 0.054 0.000 2.313 10 G HA2 0.488 4.444 3.960 -0.006 0.000 0.250 10 G HA3 0.488 4.444 3.960 -0.006 0.000 0.250 10 G C 0.530 175.484 174.900 0.090 0.000 1.281 10 G CA 0.781 45.930 45.100 0.082 0.000 0.917 10 G HN 1.543 nan 8.290 nan 0.000 0.501 14 I N 4.072 124.641 120.570 -0.002 0.000 2.337 14 I HA 0.349 4.515 4.170 -0.006 0.000 0.291 14 I C 1.020 177.134 176.117 -0.005 0.000 1.046 14 I CA 0.143 61.443 61.300 0.000 0.000 1.324 14 I CB 0.973 38.971 38.000 -0.003 0.000 1.409 14 I HN 0.753 nan 8.210 nan 0.000 0.494 15 E N 2.937 123.139 120.200 0.003 0.000 2.175 15 E HA 0.074 4.420 4.350 -0.006 0.000 0.193 15 E C 0.364 176.968 176.600 0.008 0.000 0.962 15 E CA 0.259 56.659 56.400 0.001 0.000 0.981 15 E CB 0.298 30.000 29.700 0.003 0.000 1.093 15 E HN 0.465 nan 8.360 nan 0.000 0.483 16 S N 2.227 117.938 115.700 0.018 0.000 2.422 16 S HA 0.332 4.798 4.470 -0.006 0.000 0.308 16 S C -2.548 172.077 174.600 0.042 0.000 1.097 16 S CA -1.722 56.497 58.200 0.030 0.000 1.099 16 S CB 0.669 63.886 63.200 0.028 0.000 0.976 16 S HN -0.176 nan 8.310 nan 0.000 0.471 17 P HA 0.175 nan 4.420 nan 0.000 0.262 17 P C 0.190 177.531 177.300 0.067 0.000 1.182 17 P CA -0.004 63.145 63.100 0.081 0.000 0.761 17 P CB 0.384 32.173 31.700 0.148 0.000 0.795 18 R N 2.039 122.573 120.500 0.057 0.000 2.246 18 R HA 0.099 4.435 4.340 -0.006 0.000 0.199 18 R C 0.913 177.241 176.300 0.047 0.000 0.984 18 R CA 0.575 56.702 56.100 0.045 0.000 1.015 18 R CB -0.115 30.209 30.300 0.039 0.000 0.930 18 R HN 0.679 nan 8.270 nan 0.000 0.475 19 N N -1.527 117.211 118.700 0.063 0.000 3.106 19 N HA 0.047 4.784 4.740 -0.006 0.000 0.253 19 N C -0.430 175.134 175.510 0.091 0.000 1.506 19 N CA -0.720 52.366 53.050 0.060 0.000 0.876 19 N CB 1.012 39.530 38.487 0.052 0.000 1.452 19 N HN -0.251 nan 8.380 nan 0.000 0.542 20 E N 0.019 120.264 120.200 0.075 0.000 2.150 20 E HA -0.067 4.279 4.350 -0.006 0.000 0.193 20 E C 1.100 177.809 176.600 0.182 0.000 0.985 20 E CA 1.662 58.124 56.400 0.105 0.000 0.814 20 E CB -0.064 29.665 29.700 0.048 0.000 0.752 20 E HN 0.536 nan 8.360 nan 0.000 0.466 21 T N 1.135 115.774 114.554 0.141 0.000 2.746 21 T HA -0.154 4.192 4.350 -0.006 0.000 0.267 21 T C 1.572 176.433 174.700 0.268 0.000 1.039 21 T CA 1.124 63.341 62.100 0.194 0.000 1.142 21 T CB -0.156 68.777 68.868 0.108 0.000 0.866 21 T HN 0.219 nan 8.240 nan 0.000 0.444 22 E N 0.136 120.443 120.200 0.179 0.000 2.085 22 E HA -0.202 4.145 4.350 -0.006 0.000 0.194 22 E C 2.142 178.827 176.600 0.142 0.000 0.994 22 E CA 0.944 57.427 56.400 0.137 0.000 0.801 22 E CB -0.241 29.516 29.700 0.094 0.000 0.743 22 E HN 0.566 nan 8.360 nan 0.000 0.453 23 H N -0.350 118.779 119.070 0.098 0.000 2.321 23 H HA -0.182 4.371 4.556 -0.005 0.000 0.300 23 H C 1.961 177.346 175.328 0.095 0.000 1.087 23 H CA 1.901 57.996 56.048 0.078 0.000 1.319 23 H CB -0.300 29.511 29.762 0.081 0.000 1.379 23 H HN 0.307 nan 8.280 nan 0.000 0.501 24 W N 1.352 122.715 121.300 0.105 0.000 2.338 24 W HA -0.221 4.438 4.660 -0.002 0.000 0.304 24 W C 2.376 178.878 176.519 -0.029 0.000 1.212 24 W CA 1.468 58.838 57.345 0.042 0.000 1.264 24 W CB -0.641 28.854 29.460 0.058 0.000 1.142 24 W HN 0.229 nan 8.180 nan 0.000 0.512 25 L N 0.783 121.985 121.223 -0.035 0.000 2.017 25 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 25 L C 2.418 179.080 176.870 -0.347 0.000 1.073 25 L CA 2.021 56.676 54.840 -0.308 0.000 0.745 25 L CB -1.191 40.869 42.059 0.000 0.000 0.894 25 L HN 0.115 nan 8.230 nan 0.000 0.432 26 L N -0.788 120.296 121.223 -0.232 0.000 2.042 26 L HA -0.194 4.142 4.340 -0.006 0.000 0.210 26 L C 2.637 179.332 176.870 -0.292 0.000 1.076 26 L CA 1.186 55.887 54.840 -0.232 0.000 0.749 26 L CB -0.780 41.164 42.059 -0.192 0.000 0.893 26 L HN 0.309 nan 8.230 nan 0.000 0.432 27 E N -0.281 119.696 120.200 -0.372 0.000 2.072 27 E HA -0.146 4.201 4.350 -0.006 0.000 0.191 27 E C 2.189 178.586 176.600 -0.338 0.000 0.985 27 E CA 1.672 57.872 56.400 -0.333 0.000 0.801 27 E CB -0.364 29.151 29.700 -0.309 0.000 0.750 27 E HN 0.467 nan 8.360 nan 0.000 0.452 28 T N 1.244 115.479 114.554 -0.531 0.000 2.701 28 T HA -0.081 4.266 4.350 -0.006 0.000 0.263 28 T C 2.205 176.698 174.700 -0.345 0.000 1.040 28 T CA 1.271 63.048 62.100 -0.539 0.000 1.147 28 T CB -0.315 67.938 68.868 -1.025 0.000 0.865 28 T HN -0.040 nan 8.240 nan 0.000 0.426 29 V N 1.530 121.243 119.914 -0.335 0.000 2.343 29 V HA -0.112 4.004 4.120 -0.006 0.000 0.247 29 V C 2.859 178.856 176.094 -0.162 0.000 1.051 29 V CA 1.956 64.128 62.300 -0.213 0.000 1.036 29 V CB -1.410 30.302 31.823 -0.186 0.000 0.654 29 V HN 0.617 nan 8.190 nan 0.000 0.451 30 G N -0.333 108.365 108.800 -0.169 0.000 2.446 30 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.217 30 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.217 30 G C 1.716 176.550 174.900 -0.109 0.000 1.168 30 G CA 1.050 46.073 45.100 -0.128 0.000 0.771 30 G HN 0.447 nan 8.290 nan 0.000 0.551 31 R N 0.092 120.517 120.500 -0.124 0.000 2.081 31 R HA -0.073 4.263 4.340 -0.006 0.000 0.235 31 R C 2.706 178.958 176.300 -0.081 0.000 1.131 31 R CA 1.736 57.780 56.100 -0.095 0.000 0.960 31 R CB -0.273 29.969 30.300 -0.097 0.000 0.856 31 R HN 0.461 nan 8.270 nan 0.000 0.436 32 Q N -0.448 119.294 119.800 -0.096 0.000 2.079 32 Q HA -0.089 4.248 4.340 -0.006 0.000 0.200 32 Q C 2.144 178.103 176.000 -0.068 0.000 0.974 32 Q CA 1.525 57.281 55.803 -0.077 0.000 0.840 32 Q CB -0.066 28.620 28.738 -0.086 0.000 0.898 32 Q HN 0.431 nan 8.270 nan 0.000 0.430 33 A N 0.946 123.722 122.820 -0.074 0.000 1.877 33 A HA -0.245 4.072 4.320 -0.006 0.000 0.216 33 A C 2.111 179.664 177.584 -0.052 0.000 1.186 33 A CA 1.405 53.405 52.037 -0.061 0.000 0.620 33 A CB -0.614 18.348 19.000 -0.064 0.000 0.822 33 A HN 0.272 nan 8.150 nan 0.000 0.443 34 Q N -0.167 119.601 119.800 -0.053 0.000 2.061 34 Q HA -0.266 4.070 4.340 -0.006 0.000 0.204 34 Q C 2.135 178.112 176.000 -0.038 0.000 0.984 34 Q CA 2.368 58.145 55.803 -0.043 0.000 0.846 34 Q CB -0.311 28.401 28.738 -0.044 0.000 0.902 34 Q HN 0.821 nan 8.270 nan 0.000 0.421 35 Q N -0.738 119.037 119.800 -0.041 0.000 2.119 35 Q HA -0.042 4.294 4.340 -0.006 0.000 0.201 35 Q C 1.808 177.787 176.000 -0.035 0.000 0.972 35 Q CA 1.316 57.098 55.803 -0.035 0.000 0.847 35 Q CB -0.078 28.640 28.738 -0.034 0.000 0.903 35 Q HN 0.427 nan 8.270 nan 0.000 0.433 36 A N 0.019 122.814 122.820 -0.041 0.000 2.206 36 A HA 0.247 4.563 4.320 -0.006 0.000 0.211 36 A C 1.441 179.003 177.584 -0.037 0.000 1.158 36 A CA 0.762 52.773 52.037 -0.043 0.000 0.761 36 A CB -0.366 18.602 19.000 -0.053 0.000 0.801 36 A HN 0.448 nan 8.150 nan 0.000 0.473 37 G N -0.320 108.461 108.800 -0.033 0.000 2.160 37 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.244 37 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.244 37 G C 0.118 175.002 174.900 -0.027 0.000 1.022 37 G CA 0.469 45.552 45.100 -0.028 0.000 0.741 37 G HN 1.380 nan 8.290 nan 0.000 0.508 38 I N -2.560 117.992 120.570 -0.031 0.000 2.910 38 I HA 0.925 5.092 4.170 -0.006 0.000 0.310 38 I C 0.962 177.060 176.117 -0.031 0.000 1.043 38 I CA -1.008 60.275 61.300 -0.029 0.000 1.053 38 I CB 1.479 39.461 38.000 -0.030 0.000 1.242 38 I HN 0.185 nan 8.210 nan 0.000 0.452 42 T N 0.578 115.109 114.554 -0.038 0.000 2.940 42 T HA 0.416 4.762 4.350 -0.006 0.000 0.309 42 T C -0.055 174.613 174.700 -0.053 0.000 1.056 42 T CA 0.047 62.124 62.100 -0.038 0.000 1.137 42 T CB 0.286 69.139 68.868 -0.025 0.000 0.976 42 T HN 0.224 nan 8.240 nan 0.000 0.547 43 V N 2.037 121.919 119.914 -0.054 0.000 2.588 43 V HA 0.803 4.919 4.120 -0.006 0.000 0.304 43 V C -0.074 175.991 176.094 -0.048 0.000 1.042 43 V CA -0.888 61.373 62.300 -0.066 0.000 0.877 43 V CB 1.622 33.401 31.823 -0.073 0.000 0.996 43 V HN 1.108 nan 8.190 nan 0.000 0.425 44 A N 5.045 127.832 122.820 -0.056 0.000 2.498 44 A HA 0.940 5.256 4.320 -0.006 0.000 0.298 44 A C -1.165 176.416 177.584 -0.005 0.000 1.075 44 A CA -0.597 51.429 52.037 -0.018 0.000 0.714 44 A CB 1.452 20.451 19.000 -0.003 0.000 1.299 44 A HN 0.723 nan 8.150 nan 0.000 0.407 45 I N 1.587 122.169 120.570 0.019 0.000 2.412 45 I HA 0.496 4.662 4.170 -0.006 0.000 0.296 45 I C -0.737 175.435 176.117 0.090 0.000 0.987 45 I CA -0.669 60.632 61.300 0.001 0.000 1.180 45 I CB 1.587 39.569 38.000 -0.030 0.000 1.340 45 I HN 0.771 nan 8.210 nan 0.000 0.455 46 Y N 2.432 122.719 120.300 -0.021 0.000 2.524 46 Y HA 0.570 5.116 4.550 -0.007 0.000 0.344 46 Y C -0.918 174.987 175.900 0.009 0.000 1.012 46 Y CA -1.481 56.627 58.100 0.014 0.000 1.068 46 Y CB 0.789 39.284 38.460 0.059 0.000 1.249 46 Y HN 0.355 nan 8.280 nan 0.000 0.468 47 D N 2.150 122.650 120.400 0.166 0.000 2.317 47 D HA 0.370 5.006 4.640 -0.006 0.000 0.252 47 D C -0.773 175.596 176.300 0.116 0.000 1.174 47 D CA 0.427 54.464 54.000 0.062 0.000 0.866 47 D CB 1.504 42.354 40.800 0.083 0.000 1.127 47 D HN 0.587 nan 8.370 nan 0.000 0.467 48 S N 0.529 116.220 115.700 -0.016 0.000 2.558 48 S HA 0.466 4.932 4.470 -0.006 0.000 0.277 48 S C 0.353 174.946 174.600 -0.012 0.000 1.143 48 S CA -0.324 57.906 58.200 0.049 0.000 0.865 48 S CB 1.355 64.655 63.200 0.166 0.000 1.102 48 S HN 0.284 nan 8.310 nan 0.000 0.454 49 A N 2.364 125.205 122.820 0.034 0.000 2.066 49 A HA 0.150 4.466 4.320 -0.006 0.000 0.218 49 A C 0.699 178.297 177.584 0.024 0.000 1.157 49 A CA 0.856 52.914 52.037 0.034 0.000 0.670 49 A CB -0.461 18.567 19.000 0.046 0.000 0.804 49 A HN 0.828 nan 8.150 nan 0.000 0.453 50 D N -0.494 119.929 120.400 0.038 0.000 2.362 50 D HA 0.288 4.925 4.640 -0.006 0.000 0.242 50 D C -0.512 175.796 176.300 0.013 0.000 1.132 50 D CA 0.286 54.312 54.000 0.043 0.000 0.907 50 D CB 0.856 41.704 40.800 0.080 0.000 1.195 50 D HN 0.201 nan 8.370 nan 0.000 0.429 51 I N 2.791 123.374 120.570 0.021 0.000 2.291 51 I HA 0.137 4.304 4.170 -0.006 0.000 0.290 51 I C 0.448 176.591 176.117 0.045 0.000 1.050 51 I CA -0.181 61.123 61.300 0.006 0.000 1.245 51 I CB 0.281 38.289 38.000 0.014 0.000 1.405 51 I HN 0.141 nan 8.210 nan 0.000 0.478 52 N N 5.512 124.242 118.700 0.050 0.000 2.405 52 N HA 0.703 5.439 4.740 -0.006 0.000 0.274 52 N C -1.986 173.619 175.510 0.158 0.000 1.170 52 N CA -0.401 52.739 53.050 0.150 0.000 0.848 52 N CB 2.675 41.329 38.487 0.279 0.000 1.629 52 N HN 0.520 nan 8.380 nan 0.000 0.481 53 A N 1.952 124.886 122.820 0.191 0.000 2.414 53 A HA 0.782 5.098 4.320 -0.006 0.000 0.306 53 A C -1.382 176.368 177.584 0.277 0.000 1.054 53 A CA -0.629 51.510 52.037 0.169 0.000 0.724 53 A CB 0.689 19.739 19.000 0.083 0.000 1.267 53 A HN 0.593 nan 8.150 nan 0.000 0.418 54 F N -0.375 119.655 119.950 0.134 0.000 2.603 54 F HA 0.952 5.474 4.527 -0.007 0.000 0.317 54 F C -0.234 175.601 175.800 0.059 0.000 1.066 54 F CA -0.896 57.151 58.000 0.079 0.000 0.941 54 F CB 1.715 40.744 39.000 0.049 0.000 1.291 54 F HN 0.953 nan 8.300 nan 0.000 0.472 55 A N 0.979 123.956 122.820 0.262 0.000 2.574 55 A HA 0.726 5.042 4.320 -0.006 0.000 0.297 55 A C -1.280 176.396 177.584 0.154 0.000 1.062 55 A CA -0.487 51.624 52.037 0.122 0.000 0.686 55 A CB 1.583 20.622 19.000 0.066 0.000 1.285 55 A HN 1.162 nan 8.150 nan 0.000 0.403 56 T N -0.254 114.365 114.554 0.108 0.000 2.886 56 T HA 0.588 4.934 4.350 -0.006 0.000 0.292 56 T C 0.414 175.141 174.700 0.045 0.000 1.012 56 T CA 0.398 62.546 62.100 0.080 0.000 0.982 56 T CB 1.289 70.208 68.868 0.085 0.000 1.018 56 T HN 1.558 nan 8.240 nan 0.000 0.451 57 G N 1.893 110.715 108.800 0.036 0.000 3.774 57 G HA2 0.487 4.443 3.960 -0.006 0.000 0.287 57 G HA3 0.487 4.443 3.960 -0.006 0.000 0.287 57 G C 1.236 176.146 174.900 0.017 0.000 1.030 57 G CA 0.336 45.449 45.100 0.021 0.000 0.824 57 G HN 0.954 nan 8.290 nan 0.000 0.518 58 A N 0.544 123.376 122.820 0.019 0.000 2.019 58 A HA 0.159 4.475 4.320 -0.006 0.000 0.219 58 A C 1.569 179.158 177.584 0.008 0.000 1.164 58 A CA 0.880 52.924 52.037 0.013 0.000 0.644 58 A CB 0.024 19.032 19.000 0.012 0.000 0.805 58 A HN 0.370 nan 8.150 nan 0.000 0.449 63 S N 0.462 116.158 115.700 -0.007 0.000 2.745 63 S HA 0.788 5.254 4.470 -0.006 0.000 0.292 63 S C -0.600 173.994 174.600 -0.009 0.000 1.133 63 S CA -0.756 57.442 58.200 -0.003 0.000 0.998 63 S CB 1.960 65.156 63.200 -0.005 0.000 1.087 63 S HN 0.319 nan 8.310 nan 0.000 0.551 64 L N 0.668 121.888 121.223 -0.005 0.000 2.422 64 L HA 0.790 5.126 4.340 -0.006 0.000 0.264 64 L C -1.871 174.964 176.870 -0.059 0.000 0.984 64 L CA -0.686 54.138 54.840 -0.027 0.000 0.819 64 L CB 2.021 44.077 42.059 -0.005 0.000 1.330 64 L HN 0.652 nan 8.230 nan 0.000 0.410 65 V N 3.680 123.530 119.914 -0.107 0.000 2.531 65 V HA 0.864 4.981 4.120 -0.006 0.000 0.301 65 V C -0.321 175.625 176.094 -0.246 0.000 1.034 65 V CA -0.316 61.890 62.300 -0.156 0.000 0.865 65 V CB 1.534 33.295 31.823 -0.103 0.000 0.995 65 V HN 0.858 nan 8.190 nan 0.000 0.424 66 A N 4.648 127.189 122.820 -0.464 0.000 2.356 66 A HA 0.926 5.242 4.320 -0.006 0.000 0.310 66 A C -1.077 176.352 177.584 -0.258 0.000 1.075 66 A CA -0.552 51.197 52.037 -0.480 0.000 0.746 66 A CB 1.787 20.147 19.000 -1.066 0.000 1.221 66 A HN 0.676 nan 8.150 nan 0.000 0.443 67 V N 2.050 121.907 119.914 -0.095 0.000 2.656 67 V HA 0.591 4.708 4.120 -0.006 0.000 0.307 67 V C 0.559 176.394 176.094 -0.431 0.000 1.051 67 V CA -0.425 61.792 62.300 -0.138 0.000 0.893 67 V CB 2.022 33.793 31.823 -0.087 0.000 0.999 67 V HN 1.124 nan 8.190 nan 0.000 0.426 68 S N 1.482 116.794 115.700 -0.646 0.000 2.584 68 S HA 0.157 4.623 4.470 -0.006 0.000 0.273 68 S C 1.445 175.734 174.600 -0.519 0.000 1.311 68 S CA 0.256 57.862 58.200 -0.990 0.000 1.034 68 S CB 1.325 64.056 63.200 -0.782 0.000 0.939 68 S HN 1.081 nan 8.310 nan 0.000 0.513 69 T N 0.460 114.723 114.554 -0.485 0.000 2.699 69 T HA -0.077 4.269 4.350 -0.006 0.000 0.268 69 T C 2.034 176.336 174.700 -0.663 0.000 1.036 69 T CA 1.468 63.242 62.100 -0.544 0.000 1.147 69 T CB -1.564 67.034 68.868 -0.451 0.000 0.862 69 T HN 0.894 nan 8.240 nan 0.000 0.446 70 G N 1.532 110.105 108.800 -0.379 0.000 2.469 70 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.219 70 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.219 70 G C 1.485 176.301 174.900 -0.141 0.000 1.150 70 G CA 0.967 45.955 45.100 -0.187 0.000 0.763 70 G HN 0.559 nan 8.290 nan 0.000 0.561 71 L N -0.019 121.109 121.223 -0.159 0.000 2.017 71 L HA 0.016 4.352 4.340 -0.006 0.000 0.208 71 L C 2.830 179.656 176.870 -0.073 0.000 1.073 71 L CA 1.162 55.951 54.840 -0.084 0.000 0.745 71 L CB -0.187 41.829 42.059 -0.070 0.000 0.894 71 L HN 0.215 nan 8.230 nan 0.000 0.432 72 L N -1.021 120.121 121.223 -0.135 0.000 2.131 72 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 72 L C 2.609 179.477 176.870 -0.003 0.000 1.092 72 L CA 0.700 55.490 54.840 -0.083 0.000 0.759 72 L CB -0.930 41.064 42.059 -0.108 0.000 0.903 72 L HN 0.415 nan 8.230 nan 0.000 0.435 73 H N -0.551 118.490 119.070 -0.048 0.000 2.428 73 H HA 0.058 4.611 4.556 -0.006 0.000 0.296 73 H C 0.788 176.090 175.328 -0.043 0.000 1.062 73 H CA 0.339 56.361 56.048 -0.045 0.000 1.350 73 H CB -0.325 29.416 29.762 -0.036 0.000 1.403 73 H HN 0.422 nan 8.280 nan 0.000 0.533 77 R N 0.307 120.658 120.500 -0.248 0.000 2.096 77 R HA -0.112 4.224 4.340 -0.006 0.000 0.240 77 R C 1.489 177.808 176.300 0.032 0.000 1.139 77 R CA 2.278 58.175 56.100 -0.339 0.000 0.952 77 R CB -0.543 29.446 30.300 -0.518 0.000 0.854 77 R HN 0.650 nan 8.270 nan 0.000 0.436 78 D N 0.305 120.724 120.400 0.031 0.000 2.123 78 D HA -0.155 4.481 4.640 -0.006 0.000 0.196 78 D C 1.750 178.104 176.300 0.090 0.000 0.992 78 D CA 1.266 55.317 54.000 0.085 0.000 0.833 78 D CB -0.133 40.695 40.800 0.047 0.000 0.954 78 D HN 0.352 nan 8.370 nan 0.000 0.455 79 E N 0.429 120.662 120.200 0.055 0.000 2.047 79 E HA -0.091 4.255 4.350 -0.006 0.000 0.191 79 E C 2.123 178.778 176.600 0.092 0.000 0.987 79 E CA 1.009 57.442 56.400 0.055 0.000 0.799 79 E CB -0.048 29.669 29.700 0.028 0.000 0.752 79 E HN 0.193 nan 8.360 nan 0.000 0.449 80 A N 1.262 124.156 122.820 0.123 0.000 1.902 80 A HA -0.265 4.052 4.320 -0.006 0.000 0.217 80 A C 2.058 179.799 177.584 0.261 0.000 1.181 80 A CA 1.716 53.875 52.037 0.203 0.000 0.623 80 A CB -0.498 18.665 19.000 0.272 0.000 0.818 80 A HN 0.286 nan 8.150 nan 0.000 0.443 81 E N -0.050 120.347 120.200 0.328 0.000 2.085 81 E HA -0.148 4.199 4.350 -0.006 0.000 0.194 81 E C 2.056 178.728 176.600 0.120 0.000 0.994 81 E CA 1.187 57.724 56.400 0.227 0.000 0.801 81 E CB -0.276 29.582 29.700 0.263 0.000 0.743 81 E HN 0.537 nan 8.360 nan 0.000 0.453 82 A N 0.338 123.226 122.820 0.113 0.000 1.930 82 A HA -0.106 4.210 4.320 -0.006 0.000 0.217 82 A C 2.387 180.031 177.584 0.100 0.000 1.175 82 A CA 1.301 53.389 52.037 0.085 0.000 0.627 82 A CB -0.525 18.513 19.000 0.064 0.000 0.815 82 A HN 0.232 nan 8.150 nan 0.000 0.443 83 V N 0.087 120.063 119.914 0.104 0.000 2.307 83 V HA -0.242 3.874 4.120 -0.006 0.000 0.245 83 V C 2.571 178.742 176.094 0.128 0.000 1.045 83 V CA 1.949 64.321 62.300 0.120 0.000 1.024 83 V CB -0.720 31.165 31.823 0.103 0.000 0.651 83 V HN 0.571 nan 8.190 nan 0.000 0.449 84 L N 0.049 121.325 121.223 0.088 0.000 2.046 84 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 84 L C 2.755 179.641 176.870 0.028 0.000 1.077 84 L CA 1.591 56.455 54.840 0.040 0.000 0.747 84 L CB -0.862 41.187 42.059 -0.017 0.000 0.896 84 L HN 0.352 nan 8.230 nan 0.000 0.432 85 A N -0.534 122.307 122.820 0.035 0.000 1.908 85 A HA -0.322 3.995 4.320 -0.006 0.000 0.218 85 A C 2.122 179.720 177.584 0.024 0.000 1.181 85 A CA 2.180 54.227 52.037 0.017 0.000 0.627 85 A CB -0.873 18.145 19.000 0.030 0.000 0.818 85 A HN 0.516 nan 8.150 nan 0.000 0.445 86 H N -0.112 118.955 119.070 -0.004 0.000 2.326 86 H HA -0.058 4.496 4.556 -0.004 0.000 0.301 86 H C 2.005 177.341 175.328 0.013 0.000 1.081 86 H CA 1.979 58.020 56.048 -0.012 0.000 1.334 86 H CB -0.065 29.722 29.762 0.042 0.000 1.385 86 H HN 0.614 nan 8.280 nan 0.000 0.504 87 E N -0.428 119.820 120.200 0.080 0.000 2.110 87 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 87 E C 2.389 178.990 176.600 0.003 0.000 0.988 87 E CA 1.215 57.671 56.400 0.093 0.000 0.804 87 E CB -0.016 29.755 29.700 0.118 0.000 0.745 87 E HN 0.297 nan 8.360 nan 0.000 0.458 88 V N 1.889 121.780 119.914 -0.039 0.000 2.392 88 V HA -0.285 3.831 4.120 -0.006 0.000 0.249 88 V C 2.683 178.712 176.094 -0.109 0.000 1.059 88 V CA 2.062 64.325 62.300 -0.061 0.000 1.051 88 V CB -0.674 31.112 31.823 -0.062 0.000 0.658 88 V HN 0.375 nan 8.190 nan 0.000 0.455 89 S N -0.663 114.913 115.700 -0.208 0.000 2.382 89 S HA -0.278 4.188 4.470 -0.006 0.000 0.228 89 S C 1.929 176.334 174.600 -0.326 0.000 1.027 89 S CA 1.594 59.617 58.200 -0.295 0.000 0.991 89 S CB -0.621 62.327 63.200 -0.420 0.000 0.823 89 S HN 0.710 nan 8.310 nan 0.000 0.469 90 H N 1.397 120.369 119.070 -0.163 0.000 2.357 90 H HA 0.162 4.714 4.556 -0.007 0.000 0.301 90 H C 2.258 177.550 175.328 -0.060 0.000 1.082 90 H CA 1.472 57.454 56.048 -0.110 0.000 1.342 90 H CB -0.459 29.239 29.762 -0.106 0.000 1.389 90 H HN 0.436 nan 8.280 nan 0.000 0.511 91 I N 0.767 121.370 120.570 0.054 0.000 2.208 91 I HA -0.258 3.908 4.170 -0.006 0.000 0.245 91 I C 2.738 178.855 176.117 0.001 0.000 1.097 91 I CA 1.070 62.386 61.300 0.026 0.000 1.363 91 I CB -0.319 37.684 38.000 0.005 0.000 1.051 91 I HN 0.152 nan 8.210 nan 0.000 0.413 92 A N 0.690 123.494 122.820 -0.027 0.000 2.019 92 A HA -0.174 4.143 4.320 -0.006 0.000 0.219 92 A C 1.802 179.373 177.584 -0.022 0.000 1.164 92 A CA 1.590 53.607 52.037 -0.033 0.000 0.644 92 A CB -0.555 18.413 19.000 -0.053 0.000 0.805 92 A HN 0.427 nan 8.150 nan 0.000 0.449 93 N N -0.382 118.309 118.700 -0.015 0.000 2.521 93 N HA 0.112 4.848 4.740 -0.006 0.000 0.188 93 N C 1.103 176.623 175.510 0.016 0.000 1.146 93 N CA 0.971 54.023 53.050 0.004 0.000 0.893 93 N CB -0.015 38.484 38.487 0.020 0.000 0.975 93 N HN 0.631 nan 8.380 nan 0.000 0.451 94 G N 0.666 109.475 108.800 0.015 0.000 2.198 94 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.260 94 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.260 94 G C -0.408 174.507 174.900 0.024 0.000 1.025 94 G CA 0.260 45.370 45.100 0.016 0.000 0.769 94 G HN 0.274 nan 8.290 nan 0.000 0.507 103 Q N 0.000 119.809 119.800 0.015 0.000 2.315 103 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 103 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 103 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481