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 2w2w_1_G DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTXXX XXXLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ GDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITW 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.518 176.600 -0.137 0.000 0.988 7 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 7 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 8 Q N 2.100 121.783 119.800 -0.195 0.000 2.290 8 Q HA 0.638 4.977 4.340 -0.002 0.000 0.259 8 Q C -0.491 175.272 176.000 -0.396 0.000 0.941 8 Q CA -0.205 55.364 55.803 -0.390 0.000 0.912 8 Q CB 1.236 29.668 28.738 -0.511 0.000 1.244 8 Q HN 0.811 nan 8.270 nan 0.000 0.441 9 Q N 2.338 121.868 119.800 -0.449 0.000 2.686 9 Q HA 0.607 4.945 4.340 -0.002 0.000 0.266 9 Q C -1.710 174.232 176.000 -0.096 0.000 0.965 9 Q CA -0.018 55.646 55.803 -0.231 0.000 0.894 9 Q CB 0.803 29.481 28.738 -0.100 0.000 1.583 9 Q HN 0.846 nan 8.270 nan 0.000 0.405 10 G N 1.722 110.545 108.800 0.038 0.000 2.321 10 G HA2 0.335 4.294 3.960 -0.002 0.000 0.296 10 G HA3 0.335 4.294 3.960 -0.002 0.000 0.296 10 G C -1.643 173.329 174.900 0.119 0.000 1.287 10 G CA -0.133 45.058 45.100 0.152 0.000 0.846 10 G HN 0.855 nan 8.290 nan 0.000 0.508 11 E N -0.654 119.655 120.200 0.183 0.000 2.343 11 E HA 0.680 5.029 4.350 -0.002 0.000 0.269 11 E C -0.640 175.960 176.600 0.001 0.000 1.047 11 E CA -0.556 55.907 56.400 0.105 0.000 0.874 11 E CB 1.265 31.018 29.700 0.088 0.000 1.033 11 E HN 0.474 nan 8.360 nan 0.000 0.409 12 L N 2.437 123.612 121.223 -0.080 0.000 2.415 12 L HA 0.415 4.754 4.340 -0.002 0.000 0.256 12 L C -1.072 175.746 176.870 -0.087 0.000 1.010 12 L CA -1.300 53.451 54.840 -0.148 0.000 0.826 12 L CB 1.716 43.607 42.059 -0.281 0.000 1.405 12 L HN 0.691 nan 8.230 nan 0.000 0.410 13 Y N 1.136 121.481 120.300 0.076 0.000 2.310 13 Y HA 0.507 5.056 4.550 -0.002 0.000 0.326 13 Y C 0.269 176.306 175.900 0.229 0.000 1.151 13 Y CA -0.227 57.972 58.100 0.166 0.000 1.195 13 Y CB 1.503 39.934 38.460 -0.049 0.000 1.210 13 Y HN 0.304 nan 8.280 nan 0.000 0.483 14 M N 2.796 122.653 119.600 0.429 0.000 2.465 14 M HA 0.177 4.656 4.480 -0.002 0.000 0.316 14 M C -1.188 175.261 176.300 0.248 0.000 1.121 14 M CA -0.532 54.805 55.300 0.061 0.000 0.934 14 M CB 2.338 34.556 32.600 -0.637 0.000 1.692 14 M HN 0.706 nan 8.290 nan 0.000 0.444 15 W N 3.977 125.077 121.300 -0.334 0.000 2.342 15 W HA 0.197 4.857 4.660 -0.001 0.000 0.310 15 W C -0.969 175.277 176.519 -0.455 0.000 1.128 15 W CA -0.212 56.695 57.345 -0.729 0.000 1.322 15 W CB 0.716 29.573 29.460 -1.006 0.000 1.251 15 W HN 0.568 nan 8.180 nan 0.000 0.439 16 D N 3.732 123.606 120.400 -0.876 0.000 2.380 16 D HA 0.027 4.666 4.640 -0.002 0.000 0.230 16 D C 1.301 176.928 176.300 -1.123 0.000 1.154 16 D CA 0.022 53.567 54.000 -0.758 0.000 0.859 16 D CB 1.207 41.749 40.800 -0.430 0.000 1.045 16 D HN 0.332 nan 8.370 nan 0.000 0.495 17 S N 2.764 117.960 115.700 -0.840 0.000 2.595 17 S HA -0.113 4.356 4.470 -0.002 0.000 0.235 17 S C 1.517 175.867 174.600 -0.417 0.000 0.974 17 S CA 0.068 57.887 58.200 -0.635 0.000 0.942 17 S CB 0.010 63.046 63.200 -0.273 0.000 0.766 17 S HN 0.439 nan 8.310 nan 0.000 0.536 18 I N 2.731 123.064 120.570 -0.396 0.000 2.594 18 I HA 0.086 4.255 4.170 -0.002 0.000 0.237 18 I C 1.474 177.436 176.117 -0.258 0.000 1.071 18 I CA 0.490 61.637 61.300 -0.254 0.000 1.427 18 I CB -0.669 37.221 38.000 -0.184 0.000 1.218 18 I HN 0.113 nan 8.210 nan 0.000 0.444 19 D N 1.363 121.595 120.400 -0.280 0.000 2.378 19 D HA -0.083 4.556 4.640 -0.002 0.000 0.227 19 D C 0.273 176.396 176.300 -0.294 0.000 1.012 19 D CA 0.278 54.142 54.000 -0.228 0.000 0.905 19 D CB -0.167 40.528 40.800 -0.176 0.000 0.895 19 D HN 0.347 nan 8.370 nan 0.000 0.532 20 Q N -1.285 118.218 119.800 -0.495 0.000 2.435 20 Q HA -0.216 4.123 4.340 -0.002 0.000 0.312 20 Q C 0.176 175.894 176.000 -0.471 0.000 1.333 20 Q CA 1.323 56.781 55.803 -0.575 0.000 0.883 20 Q CB -2.356 26.296 28.738 -0.144 0.000 1.170 20 Q HN 0.575 nan 8.270 nan 0.000 0.443 21 K N -0.619 119.371 120.400 -0.682 0.000 2.512 21 K HA 0.639 4.958 4.320 -0.002 0.000 0.263 21 K C -1.169 175.328 176.600 -0.173 0.000 0.966 21 K CA -0.582 55.587 56.287 -0.196 0.000 0.851 21 K CB 0.828 33.299 32.500 -0.048 0.000 1.395 21 K HN 0.199 nan 8.250 nan 0.000 0.440 22 W N 1.718 123.157 121.300 0.232 0.000 2.316 22 W HA 0.522 5.181 4.660 -0.001 0.000 0.321 22 W C 0.649 177.312 176.519 0.241 0.000 1.203 22 W CA 0.149 57.653 57.345 0.265 0.000 1.214 22 W CB 1.993 31.569 29.460 0.194 0.000 1.169 22 W HN 0.781 nan 8.180 nan 0.000 0.561 23 T N 0.242 115.133 114.554 0.562 0.000 2.893 23 T HA 0.586 4.935 4.350 -0.002 0.000 0.291 23 T C -0.577 174.467 174.700 0.573 0.000 1.028 23 T CA -1.340 61.038 62.100 0.463 0.000 0.995 23 T CB 1.543 70.633 68.868 0.369 0.000 1.051 23 T HN 0.332 nan 8.240 nan 0.000 0.470 24 R N 1.817 122.493 120.500 0.293 0.000 2.234 24 R HA 0.409 4.748 4.340 -0.002 0.000 0.324 24 R C -0.146 176.221 176.300 0.112 0.000 1.054 24 R CA -0.490 55.712 56.100 0.170 0.000 0.912 24 R CB 0.381 30.689 30.300 0.015 0.000 1.030 24 R HN 0.683 nan 8.270 nan 0.000 0.455 25 H N 2.338 121.470 119.070 0.102 0.000 2.690 25 H HA 0.159 4.714 4.556 -0.002 0.000 0.368 25 H C -1.111 174.333 175.328 0.193 0.000 1.150 25 H CA -0.920 55.240 56.048 0.186 0.000 1.174 25 H CB 2.276 32.202 29.762 0.273 0.000 1.684 25 H HN 0.426 nan 8.280 nan 0.000 0.538 26 F N 2.757 122.835 119.950 0.213 0.000 2.420 26 F HA 0.357 4.883 4.527 -0.002 0.000 0.352 26 F C -0.616 175.310 175.800 0.210 0.000 1.108 26 F CA -0.414 57.689 58.000 0.172 0.000 1.162 26 F CB 0.303 39.375 39.000 0.119 0.000 1.118 26 F HN 0.443 nan 8.300 nan 0.000 0.510 27 C N 4.395 123.353 119.300 -0.570 0.000 2.779 27 C HA 0.991 5.449 4.460 -0.002 0.000 0.314 27 C C -0.170 174.595 174.990 -0.375 0.000 1.231 27 C CA -0.670 58.173 59.018 -0.292 0.000 1.652 27 C CB 0.836 28.456 27.740 -0.200 0.000 2.198 27 C HN 1.096 nan 8.230 nan 0.000 0.483 28 A N 0.982 123.777 122.820 -0.041 0.000 2.594 28 A HA 0.888 5.207 4.320 -0.002 0.000 0.295 28 A C -1.555 176.099 177.584 0.117 0.000 1.071 28 A CA -0.359 51.702 52.037 0.040 0.000 0.685 28 A CB 0.901 19.932 19.000 0.052 0.000 1.285 28 A HN 0.792 nan 8.150 nan 0.000 0.405 29 I N 1.334 121.951 120.570 0.078 0.000 2.410 29 I HA 0.588 4.757 4.170 -0.002 0.000 0.286 29 I C 0.172 176.310 176.117 0.035 0.000 1.009 29 I CA -0.315 61.025 61.300 0.067 0.000 1.111 29 I CB 1.735 39.766 38.000 0.050 0.000 1.262 29 I HN 0.811 nan 8.210 nan 0.000 0.443 30 A N 4.279 127.128 122.820 0.048 0.000 2.371 30 A HA 0.731 5.050 4.320 -0.002 0.000 0.311 30 A C -0.236 177.370 177.584 0.037 0.000 1.068 30 A CA -0.305 51.755 52.037 0.037 0.000 0.744 30 A CB 1.215 20.242 19.000 0.045 0.000 1.239 30 A HN 0.816 nan 8.150 nan 0.000 0.435 31 D N 0.552 120.968 120.400 0.027 0.000 3.927 31 D HA -0.277 4.362 4.640 -0.002 0.000 0.142 31 D C 0.898 177.216 176.300 0.029 0.000 0.830 31 D CA 3.107 57.123 54.000 0.026 0.000 1.091 31 D CB -0.829 39.989 40.800 0.029 0.000 0.495 31 D HN 1.429 nan 8.370 nan 0.000 0.489 32 A N -0.191 122.651 122.820 0.037 0.000 2.701 32 A HA 0.607 4.926 4.320 -0.002 0.000 0.297 32 A C 0.187 177.809 177.584 0.063 0.000 1.197 32 A CA 0.883 52.946 52.037 0.042 0.000 0.963 32 A CB -0.091 18.930 19.000 0.035 0.000 1.175 32 A HN 0.585 nan 8.150 nan 0.000 0.531 33 K N 0.190 120.630 120.400 0.067 0.000 2.324 33 K HA 0.771 5.090 4.320 -0.002 0.000 0.253 33 K C -1.161 175.497 176.600 0.098 0.000 0.932 33 K CA -0.466 55.875 56.287 0.089 0.000 0.799 33 K CB 1.452 34.002 32.500 0.083 0.000 1.154 33 K HN 0.516 nan 8.250 nan 0.000 0.425 34 L N 2.746 124.041 121.223 0.119 0.000 2.298 34 L HA 0.568 4.907 4.340 -0.002 0.000 0.284 34 L C 0.005 176.991 176.870 0.192 0.000 1.013 34 L CA -0.603 54.311 54.840 0.124 0.000 0.824 34 L CB 1.721 43.821 42.059 0.067 0.000 1.221 34 L HN 0.953 nan 8.230 nan 0.000 0.418 35 S N 4.048 119.857 115.700 0.182 0.000 2.549 35 S HA 0.743 5.211 4.470 -0.002 0.000 0.297 35 S C -0.709 174.066 174.600 0.292 0.000 1.115 35 S CA -0.657 57.665 58.200 0.203 0.000 1.059 35 S CB 1.640 64.916 63.200 0.127 0.000 1.046 35 S HN 0.498 nan 8.310 nan 0.000 0.506 36 F N -0.089 119.937 119.950 0.125 0.000 2.561 36 F HA 0.784 5.310 4.527 -0.002 0.000 0.313 36 F C -0.066 175.866 175.800 0.220 0.000 1.126 36 F CA -0.948 57.153 58.000 0.168 0.000 0.918 36 F CB 1.109 40.210 39.000 0.167 0.000 1.199 36 F HN 0.741 nan 8.300 nan 0.000 0.444 37 S N 1.319 117.202 115.700 0.305 0.000 2.652 37 S HA 0.379 4.848 4.470 -0.002 0.000 0.267 37 S C -0.397 174.343 174.600 0.233 0.000 1.201 37 S CA -0.748 57.565 58.200 0.188 0.000 0.996 37 S CB 0.819 64.155 63.200 0.226 0.000 1.054 37 S HN 0.708 nan 8.310 nan 0.000 0.561 38 D N 0.679 121.132 120.400 0.088 0.000 2.377 38 D HA 0.158 4.797 4.640 -0.002 0.000 0.245 38 D C -0.355 175.852 176.300 -0.154 0.000 1.196 38 D CA -0.056 53.958 54.000 0.022 0.000 0.962 38 D CB 0.302 41.102 40.800 -0.000 0.000 1.127 38 D HN 0.647 nan 8.370 nan 0.000 0.471 39 D N 1.130 121.365 120.400 -0.276 0.000 2.536 39 D HA -0.101 4.538 4.640 -0.002 0.000 0.260 39 D C 1.403 177.618 176.300 -0.140 0.000 1.270 39 D CA 0.103 53.908 54.000 -0.325 0.000 0.934 39 D CB -0.073 40.626 40.800 -0.167 0.000 1.129 39 D HN 0.378 nan 8.370 nan 0.000 0.533 40 I N 0.673 121.179 120.570 -0.107 0.000 3.334 40 I HA -0.043 4.126 4.170 -0.002 0.000 0.282 40 I C 1.062 177.171 176.117 -0.013 0.000 1.313 40 I CA 0.627 61.910 61.300 -0.027 0.000 1.396 40 I CB 0.036 38.047 38.000 0.019 0.000 1.054 40 I HN 0.219 nan 8.210 nan 0.000 0.495 41 E N 1.224 121.414 120.200 -0.016 0.000 2.250 41 E HA -0.046 4.302 4.350 -0.002 0.000 0.192 41 E C 1.929 178.530 176.600 0.001 0.000 0.986 41 E CA 0.744 57.148 56.400 0.007 0.000 0.849 41 E CB 0.107 29.824 29.700 0.029 0.000 0.797 41 E HN 0.768 nan 8.360 nan 0.000 0.482 42 Q N 1.398 121.190 119.800 -0.013 0.000 2.294 42 Q HA 0.247 4.586 4.340 -0.002 0.000 0.222 42 Q C 0.531 176.526 176.000 -0.008 0.000 0.903 42 Q CA 1.062 56.858 55.803 -0.010 0.000 0.966 42 Q CB -1.442 27.286 28.738 -0.017 0.000 1.091 42 Q HN 0.441 nan 8.270 nan 0.000 0.438 51 G N 0.635 109.429 108.800 -0.010 0.000 2.842 51 G HA2 0.410 4.368 3.960 -0.002 0.000 0.242 51 G HA3 0.410 4.368 3.960 -0.002 0.000 0.242 51 G C -0.213 174.679 174.900 -0.013 0.000 1.135 51 G CA 0.874 45.967 45.100 -0.012 0.000 1.048 51 G HN 2.503 nan 8.290 nan 0.000 0.530 52 S N -0.839 114.854 115.700 -0.011 0.000 2.599 52 S HA 0.709 5.178 4.470 -0.002 0.000 0.287 52 S C 0.721 175.320 174.600 -0.002 0.000 1.105 52 S CA -0.225 57.967 58.200 -0.013 0.000 0.899 52 S CB 1.758 64.946 63.200 -0.020 0.000 1.100 52 S HN 1.405 nan 8.310 nan 0.000 0.482 53 L N 2.633 123.857 121.223 0.002 0.000 2.629 53 L HA 0.542 4.881 4.340 -0.002 0.000 0.230 53 L C -0.179 176.726 176.870 0.058 0.000 1.151 53 L CA 0.262 55.122 54.840 0.033 0.000 0.924 53 L CB 0.187 42.247 42.059 0.001 0.000 1.137 53 L HN 0.698 nan 8.230 nan 0.000 0.457 54 C N -0.103 119.195 119.300 -0.005 0.000 2.945 54 C HA 0.334 4.793 4.460 -0.002 0.000 0.216 54 C C 1.741 176.639 174.990 -0.154 0.000 1.319 54 C CA 0.064 59.048 59.018 -0.056 0.000 1.036 54 C CB -0.489 27.244 27.740 -0.013 0.000 1.871 54 C HN 0.544 nan 8.230 nan 0.000 0.660 55 R N 0.452 120.811 120.500 -0.236 0.000 2.328 55 R HA 0.502 4.841 4.340 -0.002 0.000 0.207 55 R C 0.952 177.002 176.300 -0.416 0.000 1.056 55 R CA 1.372 57.319 56.100 -0.256 0.000 1.016 55 R CB -0.280 29.918 30.300 -0.171 0.000 0.872 55 R HN 1.155 nan 8.270 nan 0.000 0.471 56 G N -1.286 107.099 108.800 -0.691 0.000 2.667 56 G HA2 0.550 4.509 3.960 -0.002 0.000 0.294 56 G HA3 0.550 4.509 3.960 -0.002 0.000 0.294 56 G C -1.576 173.149 174.900 -0.292 0.000 1.467 56 G CA -0.505 44.241 45.100 -0.590 0.000 0.852 56 G HN 0.161 nan 8.290 nan 0.000 0.521 57 I N 1.105 121.696 120.570 0.035 0.000 2.534 57 I HA 0.391 4.560 4.170 -0.002 0.000 0.288 57 I C -0.737 175.509 176.117 0.215 0.000 1.077 57 I CA -0.681 60.700 61.300 0.135 0.000 1.051 57 I CB 2.274 40.320 38.000 0.077 0.000 1.234 57 I HN 0.182 nan 8.210 nan 0.000 0.425 58 L N 4.946 126.318 121.223 0.249 0.000 2.317 58 L HA 0.422 4.761 4.340 -0.002 0.000 0.281 58 L C -0.378 176.631 176.870 0.231 0.000 1.024 58 L CA -0.607 54.391 54.840 0.263 0.000 0.810 58 L CB 1.628 43.799 42.059 0.186 0.000 1.240 58 L HN 0.475 nan 8.230 nan 0.000 0.427 59 D N 3.174 123.735 120.400 0.268 0.000 2.411 59 D HA 0.188 4.827 4.640 -0.002 0.000 0.225 59 D C 0.991 177.442 176.300 0.252 0.000 1.156 59 D CA -0.121 53.994 54.000 0.191 0.000 0.874 59 D CB 1.105 41.973 40.800 0.112 0.000 1.034 59 D HN 0.411 nan 8.370 nan 0.000 0.502 60 L N 3.101 124.440 121.223 0.194 0.000 2.187 60 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 60 L C 1.887 178.827 176.870 0.117 0.000 1.100 60 L CA 0.526 55.476 54.840 0.184 0.000 0.765 60 L CB -0.336 41.779 42.059 0.093 0.000 0.904 60 L HN 0.370 nan 8.230 nan 0.000 0.437 61 N N -0.142 118.594 118.700 0.061 0.000 2.272 61 N HA -0.171 4.568 4.740 -0.002 0.000 0.185 61 N C 1.935 177.424 175.510 -0.035 0.000 1.014 61 N CA 1.997 55.045 53.050 -0.003 0.000 0.870 61 N CB -0.263 38.220 38.487 -0.007 0.000 0.975 61 N HN 0.484 nan 8.380 nan 0.000 0.433 62 T N -3.125 111.411 114.554 -0.031 0.000 3.065 62 T HA 0.086 4.435 4.350 -0.002 0.000 0.252 62 T C 0.623 175.168 174.700 -0.259 0.000 1.099 62 T CA 0.064 62.065 62.100 -0.166 0.000 1.063 62 T CB -0.052 68.668 68.868 -0.247 0.000 0.948 62 T HN 0.004 nan 8.240 nan 0.000 0.506 63 Y N 0.584 120.869 120.300 -0.026 0.000 2.631 63 Y HA 0.629 5.177 4.550 -0.002 0.000 0.328 63 Y C 0.393 176.263 175.900 -0.051 0.000 1.118 63 Y CA -1.337 56.753 58.100 -0.016 0.000 1.206 63 Y CB 1.554 40.028 38.460 0.024 0.000 1.337 63 Y HN 0.068 nan 8.280 nan 0.000 0.515 64 N N -0.841 117.967 118.700 0.181 0.000 2.262 64 N HA 0.645 5.384 4.740 -0.002 0.000 0.295 64 N C -2.048 173.530 175.510 0.114 0.000 1.161 64 N CA -0.825 52.268 53.050 0.071 0.000 0.767 64 N CB 2.368 40.868 38.487 0.022 0.000 1.499 64 N HN 0.273 nan 8.380 nan 0.000 0.476 65 V N 0.186 120.144 119.914 0.074 0.000 2.384 65 V HA 0.669 4.787 4.120 -0.002 0.000 0.287 65 V C -0.271 175.955 176.094 0.220 0.000 1.020 65 V CA -0.680 61.662 62.300 0.070 0.000 0.850 65 V CB 0.977 32.640 31.823 -0.268 0.000 0.987 65 V HN 0.252 nan 8.190 nan 0.000 0.436 66 V N 3.648 123.736 119.914 0.291 0.000 2.715 66 V HA 0.570 4.689 4.120 -0.002 0.000 0.310 66 V C 0.016 176.342 176.094 0.388 0.000 1.054 66 V CA -0.866 61.631 62.300 0.328 0.000 0.928 66 V CB 1.999 33.946 31.823 0.207 0.000 1.007 66 V HN 0.954 nan 8.190 nan 0.000 0.437 67 K N 1.600 122.189 120.400 0.314 0.000 2.118 67 K HA 0.809 5.128 4.320 -0.002 0.000 0.254 67 K C -0.549 176.120 176.600 0.115 0.000 0.961 67 K CA -0.582 55.828 56.287 0.206 0.000 0.876 67 K CB 1.722 34.213 32.500 -0.016 0.000 1.077 67 K HN 0.873 nan 8.250 nan 0.000 0.440 68 A N 4.704 127.579 122.820 0.092 0.000 2.316 68 A HA 0.358 4.677 4.320 -0.002 0.000 0.324 68 A C -2.237 175.362 177.584 0.025 0.000 1.375 68 A CA -1.650 50.417 52.037 0.050 0.000 0.882 68 A CB 0.729 19.750 19.000 0.035 0.000 1.152 68 A HN 0.584 nan 8.150 nan 0.000 0.512 69 P HA -0.234 nan 4.420 nan 0.000 0.214 69 P C 1.611 178.910 177.300 -0.001 0.000 1.163 69 P CA 1.384 64.492 63.100 0.012 0.000 0.883 69 P CB 0.165 31.872 31.700 0.010 0.000 0.788 70 Q N 0.227 120.019 119.800 -0.014 0.000 2.437 70 Q HA 0.041 4.380 4.340 -0.002 0.000 0.210 70 Q C 1.010 176.973 176.000 -0.061 0.000 0.972 70 Q CA 1.488 57.270 55.803 -0.034 0.000 0.903 70 Q CB -0.992 27.727 28.738 -0.032 0.000 0.967 70 Q HN 0.200 nan 8.270 nan 0.000 0.486 71 G N 0.912 109.680 108.800 -0.054 0.000 2.615 71 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 71 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 71 G C -1.146 173.710 174.900 -0.074 0.000 1.339 71 G CA -0.126 44.924 45.100 -0.083 0.000 0.884 71 G HN 0.413 nan 8.290 nan 0.000 0.559 72 K N -0.078 120.273 120.400 -0.082 0.000 2.572 72 K HA 0.368 4.687 4.320 -0.002 0.000 0.263 72 K C 0.027 176.579 176.600 -0.079 0.000 0.932 72 K CA -0.351 55.876 56.287 -0.100 0.000 0.838 72 K CB 0.907 33.337 32.500 -0.118 0.000 1.366 72 K HN 0.932 nan 8.250 nan 0.000 0.425 73 N N 2.389 120.965 118.700 -0.207 0.000 2.699 73 N HA -0.323 4.415 4.740 -0.002 0.000 0.256 73 N C 0.180 175.717 175.510 0.044 0.000 0.993 73 N CA 1.722 54.632 53.050 -0.232 0.000 0.759 73 N CB -1.131 36.837 38.487 -0.866 0.000 0.906 73 N HN 0.981 nan 8.380 nan 0.000 0.541 74 Q N -3.353 116.433 119.800 -0.023 0.000 2.416 74 Q HA -0.270 4.069 4.340 -0.002 0.000 0.235 74 Q C -0.019 175.917 176.000 -0.106 0.000 0.773 74 Q CA 2.178 57.961 55.803 -0.034 0.000 1.286 74 Q CB -1.458 27.289 28.738 0.015 0.000 1.556 74 Q HN 0.459 nan 8.270 nan 0.000 0.650 75 K N -0.098 120.205 120.400 -0.162 0.000 2.206 75 K HA 0.637 4.956 4.320 -0.002 0.000 0.264 75 K C 0.906 177.282 176.600 -0.374 0.000 0.967 75 K CA -0.164 55.880 56.287 -0.405 0.000 0.844 75 K CB 1.634 33.630 32.500 -0.840 0.000 1.099 75 K HN 0.248 nan 8.250 nan 0.000 0.441 76 S N 1.637 117.032 115.700 -0.508 0.000 2.406 76 S HA 0.063 4.532 4.470 -0.002 0.000 0.228 76 S C 0.023 174.194 174.600 -0.716 0.000 1.020 76 S CA 0.912 58.666 58.200 -0.743 0.000 0.965 76 S CB -0.015 62.447 63.200 -1.229 0.000 0.798 76 S HN 0.424 nan 8.310 nan 0.000 0.488 77 F N 1.092 120.983 119.950 -0.099 0.000 2.500 77 F HA 0.585 5.111 4.527 -0.002 0.000 0.349 77 F C -0.201 175.572 175.800 -0.044 0.000 1.127 77 F CA -1.297 56.677 58.000 -0.043 0.000 0.998 77 F CB 1.277 40.281 39.000 0.006 0.000 1.237 77 F HN -0.158 nan 8.300 nan 0.000 0.439 78 V N 2.499 122.493 119.914 0.134 0.000 3.007 78 V HA 0.862 4.981 4.120 -0.002 0.000 0.311 78 V C -1.332 174.897 176.094 0.224 0.000 1.120 78 V CA -1.101 61.257 62.300 0.096 0.000 0.980 78 V CB 2.205 34.024 31.823 -0.005 0.000 1.033 78 V HN 0.512 nan 8.190 nan 0.000 0.429 79 F N 2.712 122.743 119.950 0.135 0.000 2.579 79 F HA 0.914 5.440 4.527 -0.001 0.000 0.324 79 F C -0.875 175.025 175.800 0.167 0.000 1.058 79 F CA -1.532 56.571 58.000 0.173 0.000 0.944 79 F CB 1.598 40.736 39.000 0.230 0.000 1.245 79 F HN 0.501 nan 8.300 nan 0.000 0.477 80 I N 2.729 123.457 120.570 0.262 0.000 2.498 80 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 80 I C -1.398 174.823 176.117 0.174 0.000 1.032 80 I CA -0.910 60.456 61.300 0.110 0.000 1.073 80 I CB 2.121 40.167 38.000 0.076 0.000 1.251 80 I HN 0.445 nan 8.210 nan 0.000 0.426 81 L N 6.634 127.910 121.223 0.088 0.000 2.288 81 L HA 0.252 4.591 4.340 -0.002 0.000 0.283 81 L C 0.289 177.241 176.870 0.137 0.000 1.072 81 L CA -0.115 54.761 54.840 0.058 0.000 0.862 81 L CB 0.194 42.127 42.059 -0.209 0.000 1.245 81 L HN 0.528 nan 8.230 nan 0.000 0.432 82 E N 4.298 124.630 120.200 0.220 0.000 2.216 82 E HA 0.598 4.947 4.350 -0.002 0.000 0.279 82 E C -2.707 174.060 176.600 0.278 0.000 0.997 82 E CA -2.136 54.403 56.400 0.232 0.000 0.817 82 E CB 1.316 31.093 29.700 0.129 0.000 1.096 82 E HN 0.193 nan 8.360 nan 0.000 0.393 83 P HA 0.185 nan 4.420 nan 0.000 0.278 83 P C -0.051 177.193 177.300 -0.093 0.000 1.266 83 P CA -0.440 62.592 63.100 -0.114 0.000 0.807 83 P CB 0.662 32.237 31.700 -0.208 0.000 1.094 84 K N -0.838 119.466 120.400 -0.159 0.000 2.358 84 K HA 0.237 4.555 4.320 -0.002 0.000 0.197 84 K C 1.897 178.443 176.600 -0.091 0.000 1.025 84 K CA 1.022 57.248 56.287 -0.101 0.000 1.104 84 K CB -1.390 31.047 32.500 -0.105 0.000 0.855 84 K HN 0.509 nan 8.250 nan 0.000 0.531 85 Q N -1.144 118.590 119.800 -0.109 0.000 2.500 85 Q HA 0.125 4.464 4.340 -0.002 0.000 0.213 85 Q C 1.942 177.912 176.000 -0.049 0.000 0.974 85 Q CA 2.557 58.310 55.803 -0.082 0.000 0.918 85 Q CB -0.997 27.686 28.738 -0.091 0.000 0.980 85 Q HN 1.750 nan 8.270 nan 0.000 0.505 86 Q N -3.061 116.715 119.800 -0.039 0.000 2.284 86 Q HA -0.210 4.129 4.340 -0.002 0.000 0.205 86 Q C 1.950 177.940 176.000 -0.016 0.000 0.682 86 Q CA 2.170 57.960 55.803 -0.021 0.000 1.401 86 Q CB -2.838 25.889 28.738 -0.018 0.000 1.643 86 Q HN 1.868 nan 8.270 nan 0.000 0.717 87 G N -0.979 107.807 108.800 -0.023 0.000 2.474 87 G HA2 0.525 4.484 3.960 -0.002 0.000 0.157 87 G HA3 0.525 4.484 3.960 -0.002 0.000 0.157 87 G C 0.838 175.735 174.900 -0.004 0.000 1.720 87 G CA 2.580 47.671 45.100 -0.016 0.000 0.931 87 G HN 2.212 nan 8.290 nan 0.000 0.376 88 D N -2.399 118.004 120.400 0.004 0.000 3.035 88 D HA 0.513 5.152 4.640 -0.002 0.000 0.341 88 D C -3.216 173.099 176.300 0.026 0.000 1.425 88 D CA -0.088 53.916 54.000 0.008 0.000 0.767 88 D CB -0.433 40.363 40.800 -0.006 0.000 1.360 88 D HN 0.674 nan 8.370 nan 0.000 0.469 89 P HA 0.799 nan 4.420 nan 0.000 0.303 89 P C -3.022 174.330 177.300 0.086 0.000 1.354 89 P CA -1.317 61.811 63.100 0.046 0.000 1.092 89 P CB 1.470 33.181 31.700 0.018 0.000 1.517 90 P HA 0.260 nan 4.420 nan 0.000 0.284 90 P C -0.928 176.336 177.300 -0.059 0.000 1.253 90 P CA -0.286 62.838 63.100 0.040 0.000 0.800 90 P CB 0.549 32.261 31.700 0.019 0.000 0.961 91 V N 3.216 123.034 119.914 -0.159 0.000 2.394 91 V HA 0.245 4.363 4.120 -0.002 0.000 0.282 91 V C 0.330 176.147 176.094 -0.462 0.000 1.031 91 V CA -0.353 61.714 62.300 -0.389 0.000 0.881 91 V CB 0.841 32.337 31.823 -0.543 0.000 0.982 91 V HN 0.496 nan 8.190 nan 0.000 0.451 92 E N 4.619 124.524 120.200 -0.490 0.000 2.129 92 E HA 0.522 4.871 4.350 -0.002 0.000 0.268 92 E C -1.315 175.021 176.600 -0.439 0.000 0.900 92 E CA -0.258 55.937 56.400 -0.342 0.000 0.755 92 E CB 1.613 31.232 29.700 -0.135 0.000 1.117 92 E HN 0.529 nan 8.360 nan 0.000 0.410 93 F N 1.534 121.234 119.950 -0.416 0.000 2.483 93 F HA 0.751 5.277 4.527 -0.002 0.000 0.329 93 F C 0.424 175.950 175.800 -0.456 0.000 1.064 93 F CA -0.748 56.919 58.000 -0.556 0.000 0.986 93 F CB 1.707 39.929 39.000 -1.298 0.000 1.218 93 F HN 0.425 nan 8.300 nan 0.000 0.484 94 A N 0.703 123.463 122.820 -0.099 0.000 2.594 94 A HA 0.744 5.063 4.320 -0.002 0.000 0.295 94 A C -0.751 176.891 177.584 0.096 0.000 1.071 94 A CA -0.477 51.465 52.037 -0.158 0.000 0.685 94 A CB 1.581 20.145 19.000 -0.727 0.000 1.285 94 A HN 0.778 nan 8.150 nan 0.000 0.405 95 T N -2.110 112.556 114.554 0.188 0.000 2.887 95 T HA 0.552 4.900 4.350 -0.002 0.000 0.292 95 T C -0.279 174.626 174.700 0.341 0.000 1.087 95 T CA -0.206 62.066 62.100 0.287 0.000 1.009 95 T CB 1.619 70.640 68.868 0.255 0.000 1.203 95 T HN 0.406 nan 8.240 nan 0.000 0.518 96 D N 0.379 120.978 120.400 0.331 0.000 2.106 96 D HA 0.074 4.713 4.640 -0.002 0.000 0.203 96 D C 0.449 176.932 176.300 0.306 0.000 0.977 96 D CA 0.979 55.172 54.000 0.321 0.000 0.844 96 D CB 0.260 41.219 40.800 0.265 0.000 1.002 96 D HN 0.445 nan 8.370 nan 0.000 0.461 97 K N 1.040 121.528 120.400 0.146 0.000 2.130 97 K HA 0.159 4.477 4.320 -0.002 0.000 0.268 97 K C 0.889 177.263 176.600 -0.376 0.000 0.983 97 K CA -0.329 55.941 56.287 -0.028 0.000 0.893 97 K CB 3.034 35.534 32.500 0.001 0.000 1.066 97 K HN -0.207 nan 8.250 nan 0.000 0.450 98 V N 3.575 122.958 119.914 -0.884 0.000 2.392 98 V HA -0.248 3.871 4.120 -0.002 0.000 0.249 98 V C 1.939 177.895 176.094 -0.231 0.000 1.059 98 V CA 2.132 63.812 62.300 -1.034 0.000 1.051 98 V CB -0.414 30.888 31.823 -0.868 0.000 0.658 98 V HN 0.894 nan 8.190 nan 0.000 0.455 99 E N 0.048 120.178 120.200 -0.117 0.000 2.085 99 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 99 E C 1.928 178.579 176.600 0.084 0.000 0.994 99 E CA 2.026 58.432 56.400 0.012 0.000 0.801 99 E CB -0.579 29.101 29.700 -0.034 0.000 0.743 99 E HN 0.814 nan 8.360 nan 0.000 0.453 100 E N 1.022 121.260 120.200 0.063 0.000 2.031 100 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 100 E C 2.204 178.945 176.600 0.235 0.000 0.994 100 E CA 1.038 57.532 56.400 0.156 0.000 0.800 100 E CB -0.299 29.527 29.700 0.210 0.000 0.752 100 E HN 0.112 nan 8.360 nan 0.000 0.447 101 L N 0.564 121.886 121.223 0.165 0.000 2.064 101 L HA -0.247 4.092 4.340 -0.002 0.000 0.216 101 L C 1.926 178.820 176.870 0.039 0.000 1.077 101 L CA 1.812 56.735 54.840 0.137 0.000 0.766 101 L CB -0.579 41.497 42.059 0.029 0.000 0.890 101 L HN 0.068 nan 8.230 nan 0.000 0.435 102 F N -0.034 119.930 119.950 0.022 0.000 2.113 102 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 102 F C 2.484 178.301 175.800 0.028 0.000 1.103 102 F CA 1.639 59.642 58.000 0.005 0.000 1.248 102 F CB -0.404 38.562 39.000 -0.057 0.000 0.999 102 F HN 0.144 nan 8.300 nan 0.000 0.475 103 E N -0.743 119.560 120.200 0.171 0.000 2.049 103 E HA -0.290 4.059 4.350 -0.002 0.000 0.198 103 E C 2.168 178.725 176.600 -0.071 0.000 1.007 103 E CA 2.057 58.459 56.400 0.003 0.000 0.809 103 E CB -0.668 28.973 29.700 -0.098 0.000 0.749 103 E HN 0.529 nan 8.360 nan 0.000 0.450 104 W N 0.369 121.610 121.300 -0.097 0.000 2.378 104 W HA -0.135 4.524 4.660 -0.001 0.000 0.313 104 W C 2.250 178.537 176.519 -0.386 0.000 1.197 104 W CA 0.730 57.919 57.345 -0.260 0.000 1.304 104 W CB -0.755 28.506 29.460 -0.332 0.000 1.148 104 W HN 0.033 nan 8.180 nan 0.000 0.494 105 F N 1.282 121.053 119.950 -0.297 0.000 2.011 105 F HA -0.412 4.114 4.527 -0.002 0.000 0.296 105 F C 2.702 178.420 175.800 -0.138 0.000 1.144 105 F CA 2.284 60.079 58.000 -0.341 0.000 1.185 105 F CB -0.845 37.972 39.000 -0.305 0.000 0.961 105 F HN -0.200 nan 8.300 nan 0.000 0.485 106 Q N 0.585 120.596 119.800 0.351 0.000 2.103 106 Q HA -0.259 4.080 4.340 -0.002 0.000 0.213 106 Q C 2.398 178.422 176.000 0.040 0.000 1.008 106 Q CA 2.319 58.261 55.803 0.231 0.000 0.879 106 Q CB -1.147 27.693 28.738 0.169 0.000 0.946 106 Q HN 0.490 nan 8.270 nan 0.000 0.413 107 S N 0.569 116.249 115.700 -0.032 0.000 2.359 107 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 107 S C 2.060 176.617 174.600 -0.071 0.000 1.039 107 S CA 1.437 59.595 58.200 -0.071 0.000 1.042 107 S CB -0.363 62.752 63.200 -0.141 0.000 0.915 107 S HN 0.358 nan 8.310 nan 0.000 0.439 108 I N 0.630 121.120 120.570 -0.133 0.000 2.286 108 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 108 I C 2.728 178.768 176.117 -0.128 0.000 1.115 108 I CA 1.148 62.362 61.300 -0.144 0.000 1.392 108 I CB -0.259 37.600 38.000 -0.234 0.000 1.065 108 I HN 0.163 nan 8.210 nan 0.000 0.418 109 R N 0.856 121.248 120.500 -0.180 0.000 2.119 109 R HA -0.126 4.213 4.340 -0.002 0.000 0.222 109 R C 1.961 178.347 176.300 0.144 0.000 1.088 109 R CA 0.676 56.779 56.100 0.006 0.000 0.984 109 R CB -0.015 30.305 30.300 0.033 0.000 0.884 109 R HN 0.293 nan 8.270 nan 0.000 0.447 110 E N 0.146 120.392 120.200 0.077 0.000 2.520 110 E HA -0.124 4.225 4.350 -0.002 0.000 0.201 110 E C 0.851 177.496 176.600 0.075 0.000 1.122 110 E CA 0.505 56.956 56.400 0.085 0.000 0.896 110 E CB 0.163 29.890 29.700 0.044 0.000 0.891 110 E HN 0.430 nan 8.360 nan 0.000 0.533 111 I N -1.267 119.346 120.570 0.072 0.000 4.866 111 I HA -0.086 4.083 4.170 -0.002 0.000 0.325 111 I C 1.943 178.077 176.117 0.029 0.000 1.240 111 I CA 0.658 61.984 61.300 0.044 0.000 1.355 111 I CB 0.545 38.556 38.000 0.018 0.000 1.395 111 I HN 0.121 nan 8.210 nan 0.000 0.479 112 T N -1.898 112.669 114.554 0.021 0.000 3.113 112 T HA -0.001 4.348 4.350 -0.002 0.000 0.256 112 T C 0.494 175.061 174.700 -0.221 0.000 1.131 112 T CA 0.194 62.233 62.100 -0.101 0.000 1.074 112 T CB 0.152 68.937 68.868 -0.138 0.000 0.944 112 T HN 0.116 nan 8.240 nan 0.000 0.516 113 W N 0.000 121.302 121.300 0.003 0.000 2.388 113 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 113 W CA 0.000 57.352 57.345 0.011 0.000 1.226 113 W CB 0.000 29.471 29.460 0.018 0.000 1.126 113 W HN 0.000 nan 8.180 nan 0.000 0.535