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 1vqm_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.181 176.300 -0.198 0.000 0.000 10 R CA 0.000 56.036 56.100 -0.106 0.000 0.000 10 R CB 0.000 30.270 30.300 -0.050 0.000 0.000 11 S N 0.154 115.760 115.700 -0.156 0.000 2.653 11 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 11 S C 1.423 175.977 174.600 -0.076 0.000 0.970 11 S CA 0.693 58.777 58.200 -0.194 0.000 0.947 11 S CB -0.309 62.989 63.200 0.163 0.000 0.771 11 S HN 0.610 nan 8.310 nan 0.000 0.538 12 G N 2.624 111.376 108.800 -0.080 0.000 2.471 12 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 12 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 12 G C 1.450 176.335 174.900 -0.024 0.000 1.125 12 G CA 0.162 45.248 45.100 -0.024 0.000 0.775 12 G HN 0.654 nan 8.290 nan 0.000 0.548 13 R N -0.649 119.785 120.500 -0.110 0.000 2.276 13 R HA 0.212 4.552 4.340 -0.000 0.000 0.203 13 R C 1.535 177.893 176.300 0.097 0.000 1.017 13 R CA 0.279 56.340 56.100 -0.066 0.000 1.010 13 R CB -0.518 29.687 30.300 -0.157 0.000 0.900 13 R HN 0.397 nan 8.270 nan 0.000 0.469 14 F N 1.938 121.947 119.950 0.098 0.000 2.811 14 F HA 0.152 4.679 4.527 0.000 0.000 0.301 14 F C 1.706 177.497 175.800 -0.014 0.000 1.151 14 F CA 0.002 58.107 58.000 0.176 0.000 1.412 14 F CB 0.218 39.410 39.000 0.320 0.000 1.113 14 F HN 0.355 nan 8.300 nan 0.000 0.579 15 G N 1.299 110.189 108.800 0.150 0.000 2.574 15 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.282 15 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.282 15 G C 0.627 175.521 174.900 -0.010 0.000 1.257 15 G CA -0.049 45.072 45.100 0.034 0.000 0.956 15 G HN 0.450 nan 8.290 nan 0.000 0.560 16 A N 0.207 122.987 122.820 -0.066 0.000 2.476 16 A HA 0.553 4.873 4.320 -0.000 0.000 0.263 16 A C 1.217 178.699 177.584 -0.169 0.000 1.342 16 A CA 0.786 52.775 52.037 -0.080 0.000 0.926 16 A CB -0.197 18.768 19.000 -0.058 0.000 1.019 16 A HN 0.586 nan 8.150 nan 0.000 0.515 17 R N -2.341 117.956 120.500 -0.338 0.000 2.691 17 R HA 0.602 4.942 4.340 -0.000 0.000 0.259 17 R C 0.009 175.911 176.300 -0.664 0.000 1.048 17 R CA -0.522 55.171 56.100 -0.678 0.000 1.086 17 R CB 0.418 29.932 30.300 -1.310 0.000 1.166 17 R HN 0.418 nan 8.270 nan 0.000 0.526 18 Y N -1.079 119.168 120.300 -0.088 0.000 2.865 18 Y HA -0.357 4.193 4.550 -0.000 0.000 0.480 18 Y C 0.889 176.747 175.900 -0.071 0.000 1.252 18 Y CA 0.839 58.865 58.100 -0.123 0.000 2.596 18 Y CB -1.521 36.788 38.460 -0.251 0.000 0.917 18 Y HN 0.998 nan 8.280 nan 0.000 0.522 19 G N -0.245 108.597 108.800 0.070 0.000 2.570 19 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 19 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 19 G C -0.034 174.904 174.900 0.065 0.000 1.257 19 G CA -0.280 44.849 45.100 0.048 0.000 0.846 19 G HN 0.295 nan 8.290 nan 0.000 0.627 20 R N -0.152 120.375 120.500 0.045 0.000 2.235 20 R HA -0.133 4.207 4.340 -0.000 0.000 0.222 20 R C 2.712 179.044 176.300 0.054 0.000 1.095 20 R CA 2.467 58.596 56.100 0.048 0.000 0.863 20 R CB -1.067 29.252 30.300 0.031 0.000 0.824 20 R HN 0.498 nan 8.270 nan 0.000 0.432 21 V N 0.886 120.823 119.914 0.038 0.000 2.226 21 V HA -0.360 3.760 4.120 -0.000 0.000 0.254 21 V C 2.460 178.576 176.094 0.037 0.000 1.065 21 V CA 2.358 64.677 62.300 0.031 0.000 1.039 21 V CB -0.743 31.092 31.823 0.019 0.000 0.653 21 V HN 0.437 nan 8.190 nan 0.000 0.450 22 S N -0.124 115.594 115.700 0.030 0.000 2.380 22 S HA -0.280 4.191 4.470 -0.000 0.000 0.229 22 S C 1.704 176.345 174.600 0.068 0.000 1.050 22 S CA 2.322 60.529 58.200 0.012 0.000 1.100 22 S CB -0.462 62.722 63.200 -0.026 0.000 0.984 22 S HN 0.785 nan 8.310 nan 0.000 0.434 23 R N 0.887 121.471 120.500 0.141 0.000 2.423 23 R HA 0.271 4.611 4.340 -0.000 0.000 0.248 23 R C 1.607 178.009 176.300 0.169 0.000 1.019 23 R CA 0.231 56.499 56.100 0.279 0.000 1.119 23 R CB -0.059 30.515 30.300 0.458 0.000 1.176 23 R HN 0.254 nan 8.270 nan 0.000 0.526 24 R N 0.538 121.097 120.500 0.099 0.000 2.194 24 R HA 0.184 4.524 4.340 -0.000 0.000 0.194 24 R C 1.598 177.923 176.300 0.042 0.000 0.985 24 R CA -0.058 56.079 56.100 0.062 0.000 1.104 24 R CB 0.294 30.622 30.300 0.045 0.000 1.092 24 R HN 0.176 nan 8.270 nan 0.000 0.555 25 R N 0.242 120.762 120.500 0.033 0.000 2.073 25 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 25 R C 2.175 178.469 176.300 -0.010 0.000 1.120 25 R CA 1.271 57.374 56.100 0.005 0.000 0.967 25 R CB -0.193 30.101 30.300 -0.010 0.000 0.862 25 R HN 0.038 nan 8.270 nan 0.000 0.436 26 V N 1.503 121.431 119.914 0.022 0.000 2.392 26 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 26 V C 2.505 178.596 176.094 -0.006 0.000 1.059 26 V CA 2.058 64.370 62.300 0.020 0.000 1.051 26 V CB -0.816 31.119 31.823 0.187 0.000 0.658 26 V HN 0.392 nan 8.190 nan 0.000 0.455 27 A N -0.112 122.718 122.820 0.017 0.000 1.845 27 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 27 A C 2.185 179.770 177.584 0.002 0.000 1.195 27 A CA 1.957 53.995 52.037 0.001 0.000 0.616 27 A CB -0.563 18.447 19.000 0.016 0.000 0.832 27 A HN 0.605 nan 8.150 nan 0.000 0.443 28 E N -0.260 119.945 120.200 0.008 0.000 2.038 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 28 E C 1.961 178.571 176.600 0.017 0.000 1.000 28 E CA 1.412 57.821 56.400 0.015 0.000 0.803 28 E CB -0.367 29.342 29.700 0.015 0.000 0.750 28 E HN 0.656 nan 8.360 nan 0.000 0.448 29 I N 1.282 121.843 120.570 -0.014 0.000 2.151 29 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 29 I C 2.191 178.317 176.117 0.014 0.000 1.080 29 I CA 1.473 62.752 61.300 -0.034 0.000 1.339 29 I CB -0.285 37.596 38.000 -0.197 0.000 1.039 29 I HN 0.147 nan 8.210 nan 0.000 0.409 30 E N -0.343 119.852 120.200 -0.008 0.000 2.285 30 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 30 E C 2.180 178.818 176.600 0.063 0.000 0.997 30 E CA 0.928 57.347 56.400 0.033 0.000 0.845 30 E CB 0.025 29.717 29.700 -0.013 0.000 0.782 30 E HN 0.330 nan 8.360 nan 0.000 0.491 31 S N 1.052 116.780 115.700 0.047 0.000 2.357 31 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 31 S C 1.941 176.591 174.600 0.084 0.000 1.031 31 S CA 0.997 59.227 58.200 0.049 0.000 0.982 31 S CB 0.017 63.235 63.200 0.030 0.000 0.853 31 S HN 0.227 nan 8.310 nan 0.000 0.458 32 E N -0.177 120.085 120.200 0.103 0.000 2.427 32 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 32 E C 1.893 178.648 176.600 0.258 0.000 1.028 32 E CA 0.349 56.837 56.400 0.147 0.000 0.864 32 E CB -0.084 29.687 29.700 0.118 0.000 0.813 32 E HN 0.580 nan 8.360 nan 0.000 0.514 33 M N 0.244 119.999 119.600 0.258 0.000 2.248 33 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 33 M C 1.055 177.634 176.300 0.465 0.000 1.079 33 M CA 0.996 56.531 55.300 0.392 0.000 1.150 33 M CB 0.255 33.046 32.600 0.319 0.000 1.366 33 M HN 0.006 nan 8.290 nan 0.000 0.433 34 N N 0.918 119.774 118.700 0.260 0.000 2.412 34 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 34 N C -0.344 175.196 175.510 0.049 0.000 1.101 34 N CA 0.259 53.417 53.050 0.180 0.000 0.881 34 N CB -0.002 38.541 38.487 0.094 0.000 0.969 34 N HN 0.540 nan 8.380 nan 0.000 0.459 35 E N 1.108 121.288 120.200 -0.033 0.000 2.442 35 E HA -0.002 4.348 4.350 -0.000 0.000 0.260 35 E C -0.477 175.767 176.600 -0.592 0.000 1.148 35 E CA 0.151 56.412 56.400 -0.232 0.000 0.976 35 E CB 0.599 30.201 29.700 -0.164 0.000 0.967 35 E HN 0.052 nan 8.360 nan 0.000 0.454 36 D N 1.578 121.754 120.400 -0.373 0.000 2.343 36 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 36 D C -0.232 175.841 176.300 -0.378 0.000 1.187 36 D CA 0.254 54.072 54.000 -0.304 0.000 0.875 36 D CB 0.493 41.221 40.800 -0.120 0.000 1.136 36 D HN 0.290 nan 8.370 nan 0.000 0.469 37 H N 0.145 119.240 119.070 0.041 0.000 2.502 37 H HA 0.437 4.993 4.556 -0.000 0.000 0.338 37 H C -0.116 175.227 175.328 0.024 0.000 1.155 37 H CA -0.875 55.179 56.048 0.010 0.000 1.237 37 H CB 1.396 31.137 29.762 -0.035 0.000 1.534 37 H HN 0.338 nan 8.280 nan 0.000 0.523 38 A N 1.855 124.751 122.820 0.126 0.000 2.457 38 A HA 0.134 4.454 4.320 -0.000 0.000 0.298 38 A C 0.804 178.425 177.584 0.061 0.000 1.288 38 A CA -0.374 51.702 52.037 0.065 0.000 0.956 38 A CB -0.920 18.098 19.000 0.029 0.000 1.135 38 A HN 0.784 nan 8.150 nan 0.000 0.535 39 C N 5.529 124.879 119.300 0.082 0.000 2.596 39 C HA 0.248 4.708 4.460 -0.000 0.000 0.414 39 C C -0.778 174.187 174.990 -0.040 0.000 1.396 39 C CA -1.017 58.041 59.018 0.066 0.000 1.698 39 C CB -0.073 27.752 27.740 0.141 0.000 2.572 39 C HN 0.759 nan 8.230 nan 0.000 0.604 40 P HA -0.057 nan 4.420 nan 0.000 0.217 40 P C 0.993 178.157 177.300 -0.226 0.000 1.151 40 P CA 1.345 64.326 63.100 -0.198 0.000 0.828 40 P CB -0.116 31.408 31.700 -0.294 0.000 0.788 41 N N -1.382 117.130 118.700 -0.314 0.000 2.551 41 N HA -0.032 4.708 4.740 -0.000 0.000 0.199 41 N C 0.246 175.657 175.510 -0.164 0.000 1.277 41 N CA 0.242 53.057 53.050 -0.392 0.000 0.870 41 N CB -0.353 37.782 38.487 -0.586 0.000 1.028 41 N HN 0.245 nan 8.380 nan 0.000 0.452 42 C N -6.027 113.225 119.300 -0.081 0.000 3.207 42 C HA 0.562 5.022 4.460 -0.000 0.000 0.298 42 C C 0.873 175.866 174.990 0.004 0.000 2.647 42 C CA -0.237 58.781 59.018 -0.001 0.000 1.083 42 C CB 0.457 28.262 27.740 0.109 0.000 2.819 42 C HN 0.058 nan 8.230 nan 0.000 0.373 43 G N 0.617 109.438 108.800 0.035 0.000 4.596 43 G HA2 0.478 4.438 3.960 -0.000 0.000 0.276 43 G HA3 0.478 4.438 3.960 -0.000 0.000 0.276 43 G C -0.462 174.447 174.900 0.016 0.000 1.013 43 G CA 0.354 45.463 45.100 0.015 0.000 0.778 43 G HN 0.808 nan 8.290 nan 0.000 0.389 44 E N 0.894 121.117 120.200 0.039 0.000 2.392 44 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 44 E C -0.179 176.440 176.600 0.031 0.000 1.108 44 E CA -0.181 56.218 56.400 -0.002 0.000 0.916 44 E CB 0.723 30.408 29.700 -0.025 0.000 0.989 44 E HN 0.022 nan 8.360 nan 0.000 0.432 45 D N 3.187 123.587 120.400 0.000 0.000 3.072 45 D HA 0.108 4.748 4.640 -0.000 0.000 0.250 45 D C -0.080 176.240 176.300 0.032 0.000 1.304 45 D CA 0.114 54.122 54.000 0.012 0.000 0.861 45 D CB 0.176 40.960 40.800 -0.026 0.000 1.062 45 D HN 0.207 nan 8.370 nan 0.000 0.481 46 R N 0.018 120.574 120.500 0.093 0.000 2.652 46 R HA 0.209 4.549 4.340 -0.000 0.000 0.372 46 R C -0.109 176.316 176.300 0.208 0.000 1.104 46 R CA -0.255 55.921 56.100 0.128 0.000 1.072 46 R CB 1.214 31.600 30.300 0.143 0.000 1.367 46 R HN -0.070 nan 8.270 nan 0.000 0.577 47 V N 1.938 122.009 119.914 0.262 0.000 2.461 47 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 47 V C -0.025 176.347 176.094 0.463 0.000 1.047 47 V CA -0.097 62.441 62.300 0.396 0.000 0.955 47 V CB 1.378 33.480 31.823 0.466 0.000 0.988 47 V HN 0.175 nan 8.190 nan 0.000 0.471 48 D N 3.544 124.197 120.400 0.422 0.000 2.575 48 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 48 D C -0.288 176.179 176.300 0.278 0.000 1.075 48 D CA -0.705 53.514 54.000 0.366 0.000 0.860 48 D CB 2.275 43.185 40.800 0.184 0.000 1.475 48 D HN 0.356 nan 8.370 nan 0.000 0.474 49 R N 1.123 121.649 120.500 0.044 0.000 2.491 49 R HA 0.032 4.372 4.340 -0.000 0.000 0.283 49 R C 0.526 176.605 176.300 -0.368 0.000 1.072 49 R CA 0.027 55.745 56.100 -0.637 0.000 1.048 49 R CB 0.691 30.452 30.300 -0.898 0.000 0.983 49 R HN 0.361 nan 8.270 nan 0.000 0.450 50 Q N 1.586 121.127 119.800 -0.431 0.000 2.396 50 Q HA 0.251 4.591 4.340 -0.000 0.000 0.220 50 Q C 0.547 176.392 176.000 -0.257 0.000 0.900 50 Q CA 0.787 56.436 55.803 -0.257 0.000 0.925 50 Q CB 1.445 30.060 28.738 -0.205 0.000 1.065 50 Q HN 0.873 nan 8.270 nan 0.000 0.535 51 G N -0.557 108.027 108.800 -0.361 0.000 2.490 51 G HA2 0.195 4.155 3.960 -0.000 0.000 0.308 51 G HA3 0.195 4.155 3.960 -0.000 0.000 0.308 51 G C -1.263 173.419 174.900 -0.363 0.000 1.286 51 G CA -0.704 44.226 45.100 -0.283 0.000 0.825 51 G HN -0.170 nan 8.290 nan 0.000 0.479 52 T N 1.211 115.607 114.554 -0.263 0.000 2.765 52 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 52 T C 1.525 176.044 174.700 -0.301 0.000 0.946 52 T CA 2.001 63.935 62.100 -0.277 0.000 1.185 52 T CB 0.130 68.885 68.868 -0.188 0.000 0.887 52 T HN 2.212 nan 8.240 nan 0.000 0.532 53 G N 3.845 112.425 108.800 -0.366 0.000 2.155 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 53 G C 0.133 174.837 174.900 -0.327 0.000 0.983 53 G CA -0.212 44.744 45.100 -0.241 0.000 0.676 53 G HN 0.726 nan 8.290 nan 0.000 0.528 54 I N -0.449 119.754 120.570 -0.611 0.000 2.389 54 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 54 I C -0.154 175.444 176.117 -0.865 0.000 0.999 54 I CA -1.004 59.965 61.300 -0.553 0.000 1.129 54 I CB 1.027 38.815 38.000 -0.352 0.000 1.288 54 I HN 0.101 nan 8.210 nan 0.000 0.444 55 W N 4.593 125.544 121.300 -0.583 0.000 2.799 55 W HA 0.705 5.365 4.660 -0.000 0.000 0.349 55 W C -0.394 175.837 176.519 -0.480 0.000 1.100 55 W CA -0.579 56.396 57.345 -0.616 0.000 1.174 55 W CB 1.275 30.146 29.460 -0.982 0.000 1.427 55 W HN 0.308 nan 8.180 nan 0.000 0.547 56 Q N 0.999 120.872 119.800 0.121 0.000 2.320 56 Q HA 0.445 4.785 4.340 -0.000 0.000 0.272 56 Q C -1.653 174.543 176.000 0.327 0.000 1.023 56 Q CA -0.675 55.256 55.803 0.212 0.000 0.855 56 Q CB 2.215 31.011 28.738 0.097 0.000 1.367 56 Q HN 0.708 nan 8.270 nan 0.000 0.406 57 C N 3.397 122.923 119.300 0.377 0.000 2.225 57 C HA 0.371 4.831 4.460 -0.000 0.000 0.328 57 C C 1.729 176.872 174.990 0.255 0.000 1.187 57 C CA 0.289 59.509 59.018 0.337 0.000 1.665 57 C CB -0.651 27.305 27.740 0.359 0.000 2.253 57 C HN 0.963 nan 8.230 nan 0.000 0.497 58 S N 4.611 120.444 115.700 0.220 0.000 2.440 58 S HA -0.227 4.243 4.470 -0.000 0.000 0.238 58 S C 1.512 176.241 174.600 0.214 0.000 1.010 58 S CA 1.328 59.635 58.200 0.178 0.000 0.972 58 S CB -0.553 62.734 63.200 0.146 0.000 0.774 58 S HN 0.956 nan 8.310 nan 0.000 0.501 59 Y N 2.861 123.216 120.300 0.092 0.000 2.084 59 Y HA -0.107 4.443 4.550 -0.000 0.000 0.279 59 Y C 2.572 178.513 175.900 0.069 0.000 1.119 59 Y CA 1.002 59.143 58.100 0.069 0.000 1.101 59 Y CB -1.083 37.413 38.460 0.061 0.000 0.989 59 Y HN 0.547 nan 8.280 nan 0.000 0.484 60 C N -0.231 118.991 119.300 -0.131 0.000 2.688 60 C HA 0.348 4.808 4.460 -0.000 0.000 0.297 60 C C 0.250 175.238 174.990 -0.003 0.000 1.308 60 C CA -0.177 58.705 59.018 -0.227 0.000 1.726 60 C CB -1.157 26.418 27.740 -0.276 0.000 1.982 60 C HN 0.611 nan 8.230 nan 0.000 0.604 61 D N -0.961 119.489 120.400 0.084 0.000 2.911 61 D HA -0.233 4.407 4.640 -0.000 0.000 0.227 61 D C -0.324 176.101 176.300 0.207 0.000 1.164 61 D CA 1.207 55.281 54.000 0.123 0.000 0.782 61 D CB -1.656 39.187 40.800 0.072 0.000 1.094 61 D HN 0.776 nan 8.370 nan 0.000 0.425 62 Y N 1.692 122.056 120.300 0.107 0.000 2.584 62 Y HA 0.264 4.814 4.550 -0.000 0.000 0.351 62 Y C 0.577 176.667 175.900 0.316 0.000 1.030 62 Y CA -0.340 57.852 58.100 0.154 0.000 1.332 62 Y CB 0.377 38.892 38.460 0.093 0.000 1.148 62 Y HN -0.170 nan 8.280 nan 0.000 0.528 63 K N 7.699 128.080 120.400 -0.031 0.000 2.227 63 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 63 K C -1.406 175.068 176.600 -0.210 0.000 1.041 63 K CA -0.372 55.873 56.287 -0.070 0.000 0.905 63 K CB 0.414 32.888 32.500 -0.043 0.000 1.068 63 K HN 0.625 nan 8.250 nan 0.000 0.470 64 F N -0.637 119.113 119.950 -0.333 0.000 2.711 64 F HA 0.432 4.959 4.527 -0.000 0.000 0.313 64 F C -0.583 175.204 175.800 -0.022 0.000 1.141 64 F CA -1.192 56.633 58.000 -0.291 0.000 0.941 64 F CB 0.960 39.662 39.000 -0.497 0.000 1.349 64 F HN 0.370 nan 8.300 nan 0.000 0.464 65 T N -0.794 113.791 114.554 0.051 0.000 2.922 65 T HA 0.842 5.192 4.350 -0.000 0.000 0.285 65 T C -0.130 174.663 174.700 0.156 0.000 1.005 65 T CA 0.144 62.268 62.100 0.040 0.000 1.061 65 T CB 1.225 70.122 68.868 0.050 0.000 1.007 65 T HN 1.449 nan 8.240 nan 0.000 0.502 66 G N 0.423 109.335 108.800 0.188 0.000 2.772 66 G HA2 0.682 4.642 3.960 -0.000 0.000 0.284 66 G HA3 0.682 4.642 3.960 -0.000 0.000 0.284 66 G C 0.010 175.018 174.900 0.181 0.000 1.217 66 G CA -0.451 44.747 45.100 0.163 0.000 0.831 66 G HN 0.982 nan 8.290 nan 0.000 0.523 67 G N -0.692 108.201 108.800 0.156 0.000 2.653 67 G HA2 0.397 4.357 3.960 -0.000 0.000 0.265 67 G HA3 0.397 4.357 3.960 -0.000 0.000 0.265 67 G C 1.079 176.047 174.900 0.113 0.000 1.237 67 G CA 0.809 45.968 45.100 0.100 0.000 0.946 67 G HN 0.620 nan 8.290 nan 0.000 0.522 68 S N -1.075 114.534 115.700 -0.153 0.000 2.406 68 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 68 S C 1.436 175.691 174.600 -0.575 0.000 1.020 68 S CA 1.222 59.115 58.200 -0.512 0.000 0.965 68 S CB -0.229 62.408 63.200 -0.937 0.000 0.798 68 S HN 0.599 nan 8.310 nan 0.000 0.488 69 Y N 0.188 120.617 120.300 0.216 0.000 2.452 69 Y HA 0.390 4.940 4.550 -0.000 0.000 0.262 69 Y C 0.376 176.536 175.900 0.433 0.000 1.089 69 Y CA -0.537 57.720 58.100 0.261 0.000 1.262 69 Y CB 0.523 39.068 38.460 0.140 0.000 1.236 69 Y HN -0.082 nan 8.280 nan 0.000 0.512 70 K N 1.666 122.290 120.400 0.372 0.000 2.267 70 K HA 0.285 4.605 4.320 -0.000 0.000 0.246 70 K C -2.263 174.083 176.600 -0.423 0.000 0.954 70 K CA -2.098 54.161 56.287 -0.046 0.000 0.824 70 K CB 1.806 34.276 32.500 -0.049 0.000 1.167 70 K HN -0.295 nan 8.250 nan 0.000 0.431 71 P HA -0.091 nan 4.420 nan 0.000 0.225 71 P C -0.656 176.355 177.300 -0.481 0.000 1.156 71 P CA 1.074 63.289 63.100 -1.475 0.000 0.787 71 P CB 0.492 31.268 31.700 -1.540 0.000 0.802 72 E N -0.402 119.614 120.200 -0.307 0.000 2.272 72 E HA 0.367 4.717 4.350 -0.000 0.000 0.269 72 E C -0.297 176.262 176.600 -0.067 0.000 0.877 72 E CA -0.638 55.690 56.400 -0.121 0.000 0.755 72 E CB 1.997 31.642 29.700 -0.092 0.000 1.192 72 E HN -0.051 nan 8.360 nan 0.000 0.422 73 T N -0.895 113.645 114.554 -0.023 0.000 2.940 73 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 73 T C -2.162 172.541 174.700 0.004 0.000 1.033 73 T CA -2.223 59.878 62.100 0.000 0.000 1.033 73 T CB 1.763 70.640 68.868 0.015 0.000 1.079 73 T HN 0.015 nan 8.240 nan 0.000 0.496 74 P HA -0.035 nan 4.420 nan 0.000 0.215 74 P C 1.807 179.112 177.300 0.010 0.000 1.157 74 P CA 1.559 64.665 63.100 0.010 0.000 0.874 74 P CB -0.371 31.338 31.700 0.015 0.000 0.790 75 G N -0.783 108.025 108.800 0.012 0.000 2.408 75 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 75 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 75 G C 1.778 176.684 174.900 0.011 0.000 1.150 75 G CA 0.867 45.974 45.100 0.012 0.000 0.776 75 G HN 0.373 nan 8.290 nan 0.000 0.542 76 G N 0.705 109.512 108.800 0.011 0.000 2.422 76 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 76 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 76 G C 1.757 176.662 174.900 0.008 0.000 1.146 76 G CA 0.898 46.006 45.100 0.013 0.000 0.769 76 G HN 0.480 nan 8.290 nan 0.000 0.547 77 K N -0.115 120.287 120.400 0.003 0.000 2.365 77 K HA 0.016 4.336 4.320 -0.000 0.000 0.199 77 K C 2.482 179.083 176.600 0.002 0.000 1.045 77 K CA 1.029 57.316 56.287 -0.000 0.000 0.962 77 K CB -0.013 32.485 32.500 -0.003 0.000 0.759 77 K HN 0.169 nan 8.250 nan 0.000 0.469 78 T N 0.791 115.348 114.554 0.004 0.000 2.896 78 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 78 T C 1.961 176.664 174.700 0.005 0.000 1.050 78 T CA 0.722 62.825 62.100 0.005 0.000 1.140 78 T CB -0.011 68.860 68.868 0.006 0.000 0.877 78 T HN -0.078 nan 8.240 nan 0.000 0.457 79 V N 2.096 122.014 119.914 0.007 0.000 2.250 79 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 79 V C 2.543 178.640 176.094 0.005 0.000 1.060 79 V CA 1.885 64.190 62.300 0.008 0.000 1.030 79 V CB -0.686 31.143 31.823 0.011 0.000 0.643 79 V HN 0.438 nan 8.190 nan 0.000 0.445 80 R N -0.326 120.177 120.500 0.004 0.000 2.143 80 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 80 R C 2.409 178.709 176.300 -0.000 0.000 1.126 80 R CA 2.127 58.227 56.100 0.001 0.000 0.927 80 R CB -0.578 29.720 30.300 -0.003 0.000 0.860 80 R HN 0.504 nan 8.270 nan 0.000 0.433 81 R N 0.980 121.480 120.500 -0.000 0.000 2.410 81 R HA -0.160 4.180 4.340 -0.000 0.000 0.207 81 R C 1.558 177.859 176.300 0.001 0.000 1.020 81 R CA 1.753 57.853 56.100 -0.000 0.000 0.796 81 R CB -1.022 29.279 30.300 0.001 0.000 0.771 81 R HN 0.349 nan 8.270 nan 0.000 0.435 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517