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 2o8q_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKLQTTIQH EPKDGSGFDR XXREFFEYRD TGVNEATGGX FGAHVIRAIP DATA SEQUENCE XXXXXPTWHT HTVGFQLFYV LRGWVEFEYE DIGAVXLEAG GSAFQPPGVR DATA SEQUENCE HRELRHSDDL EVLEIVSPAG FATSVVDLE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.906 174.900 0.010 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 L N 1.224 122.486 121.223 0.064 0.000 2.476 3 L HA 0.302 4.641 4.340 -0.001 0.000 0.264 3 L C 0.691 177.612 176.870 0.085 0.000 1.224 3 L CA -0.396 54.507 54.840 0.105 0.000 0.821 3 L CB 0.392 42.581 42.059 0.216 0.000 1.101 3 L HN 0.536 nan 8.230 nan 0.000 0.488 4 Q N -0.334 119.527 119.800 0.102 0.000 2.312 4 Q HA 0.267 4.606 4.340 -0.001 0.000 0.263 4 Q C -0.350 175.684 176.000 0.057 0.000 0.995 4 Q CA -0.809 55.025 55.803 0.051 0.000 0.853 4 Q CB 1.853 30.610 28.738 0.032 0.000 1.300 4 Q HN 0.658 nan 8.270 nan 0.000 0.448 5 T N 2.824 117.330 114.554 -0.081 0.000 2.871 5 T HA 0.160 4.510 4.350 -0.001 0.000 0.296 5 T C -0.017 174.614 174.700 -0.114 0.000 0.998 5 T CA 0.498 62.454 62.100 -0.240 0.000 1.162 5 T CB 0.120 68.618 68.868 -0.616 0.000 0.947 5 T HN 0.614 nan 8.240 nan 0.000 0.536 6 T N 5.141 119.682 114.554 -0.021 0.000 2.847 6 T HA 0.471 4.821 4.350 -0.001 0.000 0.291 6 T C -0.392 174.302 174.700 -0.010 0.000 0.998 6 T CA -0.680 61.436 62.100 0.026 0.000 0.967 6 T CB 0.544 69.464 68.868 0.087 0.000 0.954 6 T HN 0.309 nan 8.240 nan 0.000 0.441 7 I N 3.266 123.804 120.570 -0.054 0.000 2.441 7 I HA 0.520 4.690 4.170 -0.001 0.000 0.295 7 I C -0.021 175.996 176.117 -0.167 0.000 0.994 7 I CA -0.915 60.317 61.300 -0.114 0.000 1.144 7 I CB 1.815 39.747 38.000 -0.114 0.000 1.314 7 I HN 0.459 nan 8.210 nan 0.000 0.445 8 Q N 4.368 124.023 119.800 -0.243 0.000 2.423 8 Q HA 0.498 4.838 4.340 -0.001 0.000 0.278 8 Q C -1.089 174.681 176.000 -0.383 0.000 1.097 8 Q CA -0.648 55.016 55.803 -0.233 0.000 0.809 8 Q CB 3.118 31.805 28.738 -0.084 0.000 1.391 8 Q HN 0.543 nan 8.270 nan 0.000 0.428 9 H N 0.229 119.300 119.070 0.003 0.000 2.622 9 H HA 0.267 4.822 4.556 -0.001 0.000 0.363 9 H C -0.783 174.544 175.328 -0.002 0.000 1.151 9 H CA -0.541 55.505 56.048 -0.004 0.000 1.184 9 H CB 2.074 31.839 29.762 0.004 0.000 1.643 9 H HN 0.575 nan 8.280 nan 0.000 0.531 10 E N 3.294 123.569 120.200 0.125 0.000 2.180 10 E HA 0.207 4.557 4.350 -0.001 0.000 0.283 10 E C -2.249 174.415 176.600 0.107 0.000 1.061 10 E CA -1.695 54.767 56.400 0.103 0.000 0.861 10 E CB 0.529 30.299 29.700 0.116 0.000 1.056 10 E HN 0.280 nan 8.360 nan 0.000 0.407 11 P HA 0.015 nan 4.420 nan 0.000 0.269 11 P C -0.189 177.167 177.300 0.093 0.000 1.215 11 P CA -0.015 63.137 63.100 0.086 0.000 0.780 11 P CB 0.790 32.541 31.700 0.085 0.000 0.898 12 K N 0.820 121.260 120.400 0.066 0.000 2.128 12 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 12 K C 0.796 177.428 176.600 0.054 0.000 1.050 12 K CA 0.753 57.075 56.287 0.058 0.000 0.966 12 K CB -0.042 32.479 32.500 0.035 0.000 0.759 12 K HN 0.510 nan 8.250 nan 0.000 0.454 13 D N -1.971 118.457 120.400 0.047 0.000 4.059 13 D HA -0.230 4.410 4.640 -0.001 0.000 0.203 13 D C 0.884 177.224 176.300 0.067 0.000 1.123 13 D CA 2.581 56.612 54.000 0.051 0.000 2.357 13 D CB -1.358 39.474 40.800 0.052 0.000 1.180 13 D HN 0.417 nan 8.370 nan 0.000 0.422 14 G N -0.411 108.449 108.800 0.099 0.000 2.179 14 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 14 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 14 G C 0.466 175.476 174.900 0.184 0.000 0.977 14 G CA 1.792 46.968 45.100 0.128 0.000 0.641 14 G HN 1.516 nan 8.290 nan 0.000 0.533 15 S N -0.886 114.911 115.700 0.162 0.000 2.602 15 S HA 0.580 5.050 4.470 -0.001 0.000 0.257 15 S C 1.825 176.570 174.600 0.242 0.000 1.250 15 S CA 1.074 59.384 58.200 0.182 0.000 0.986 15 S CB 1.188 64.452 63.200 0.106 0.000 1.040 15 S HN 2.270 nan 8.310 nan 0.000 0.562 16 G N -1.488 107.405 108.800 0.154 0.000 2.175 16 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 16 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 16 G C -0.196 174.662 174.900 -0.070 0.000 0.982 16 G CA 0.115 45.233 45.100 0.030 0.000 0.641 16 G HN 0.566 nan 8.290 nan 0.000 0.527 17 F N 0.952 120.920 119.950 0.029 0.000 2.422 17 F HA 0.659 5.186 4.527 -0.001 0.000 0.333 17 F C 0.239 176.049 175.800 0.017 0.000 1.095 17 F CA -1.023 56.991 58.000 0.024 0.000 1.038 17 F CB 1.804 40.818 39.000 0.023 0.000 1.156 17 F HN -0.026 nan 8.300 nan 0.000 0.483 18 D N 1.865 122.368 120.400 0.172 0.000 2.502 18 D HA 0.292 4.932 4.640 -0.001 0.000 0.249 18 D C -0.177 176.184 176.300 0.102 0.000 1.092 18 D CA -0.576 53.484 54.000 0.100 0.000 0.839 18 D CB 1.220 42.047 40.800 0.044 0.000 1.264 18 D HN 0.424 nan 8.370 nan 0.000 0.511 23 E N 0.278 120.594 120.200 0.194 0.000 2.285 23 E HA 0.146 4.496 4.350 -0.001 0.000 0.194 23 E C 1.256 177.870 176.600 0.024 0.000 0.997 23 E CA 1.624 58.084 56.400 0.099 0.000 0.845 23 E CB -0.106 29.622 29.700 0.047 0.000 0.782 23 E HN 0.438 nan 8.360 nan 0.000 0.491 24 F N -0.507 119.407 119.950 -0.060 0.000 2.692 24 F HA 0.398 4.925 4.527 -0.001 0.000 0.303 24 F C 0.315 175.665 175.800 -0.751 0.000 1.114 24 F CA -0.182 57.601 58.000 -0.362 0.000 1.361 24 F CB -0.722 38.013 39.000 -0.442 0.000 1.063 24 F HN -0.173 nan 8.300 nan 0.000 0.550 25 F N -0.325 119.626 119.950 0.002 0.000 2.603 25 F HA 0.572 5.099 4.527 -0.001 0.000 0.317 25 F C -0.174 175.581 175.800 -0.074 0.000 1.066 25 F CA -1.616 56.309 58.000 -0.124 0.000 0.941 25 F CB 1.751 40.590 39.000 -0.269 0.000 1.291 25 F HN 0.234 nan 8.300 nan 0.000 0.472 26 E N 0.168 120.352 120.200 -0.026 0.000 2.369 26 E HA 0.637 4.987 4.350 -0.001 0.000 0.270 26 E C -2.185 174.292 176.600 -0.205 0.000 0.909 26 E CA -0.902 55.524 56.400 0.043 0.000 0.775 26 E CB 2.726 32.464 29.700 0.062 0.000 1.270 26 E HN 0.502 nan 8.360 nan 0.000 0.445 27 Y N -0.105 120.230 120.300 0.059 0.000 2.442 27 Y HA 0.442 4.992 4.550 -0.001 0.000 0.344 27 Y C -0.318 175.615 175.900 0.054 0.000 0.976 27 Y CA -0.956 57.173 58.100 0.048 0.000 1.040 27 Y CB 2.418 40.851 38.460 -0.046 0.000 1.228 27 Y HN 0.504 nan 8.280 nan 0.000 0.451 28 R N 2.231 122.855 120.500 0.206 0.000 2.360 28 R HA 0.320 4.660 4.340 -0.001 0.000 0.318 28 R C -1.453 174.960 176.300 0.189 0.000 0.950 28 R CA -0.602 55.590 56.100 0.153 0.000 0.837 28 R CB 0.859 31.224 30.300 0.108 0.000 1.165 28 R HN 0.691 nan 8.270 nan 0.000 0.458 29 D N 2.272 122.766 120.400 0.156 0.000 2.308 29 D HA 0.009 4.648 4.640 -0.001 0.000 0.251 29 D C 0.949 177.320 176.300 0.119 0.000 1.127 29 D CA 0.012 54.109 54.000 0.162 0.000 0.876 29 D CB 1.912 42.781 40.800 0.115 0.000 1.176 29 D HN 0.676 nan 8.370 nan 0.000 0.446 30 T N 0.630 115.254 114.554 0.116 0.000 3.085 30 T HA 0.167 4.516 4.350 -0.001 0.000 0.263 30 T C 1.459 176.194 174.700 0.059 0.000 1.127 30 T CA 0.630 62.773 62.100 0.072 0.000 1.103 30 T CB -0.034 68.866 68.868 0.053 0.000 0.921 30 T HN 0.638 nan 8.240 nan 0.000 0.510 31 G N 0.125 108.968 108.800 0.071 0.000 2.175 31 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 31 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 31 G C 0.883 175.818 174.900 0.060 0.000 0.982 31 G CA 0.190 45.325 45.100 0.058 0.000 0.641 31 G HN 0.507 nan 8.290 nan 0.000 0.527 32 V N 1.039 120.995 119.914 0.071 0.000 2.427 32 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 32 V C 2.671 178.829 176.094 0.106 0.000 1.051 32 V CA 2.633 64.979 62.300 0.075 0.000 1.048 32 V CB -0.368 31.500 31.823 0.076 0.000 0.666 32 V HN 0.603 nan 8.190 nan 0.000 0.456 33 N N 0.904 119.674 118.700 0.116 0.000 2.025 33 N HA -0.242 4.498 4.740 -0.001 0.000 0.194 33 N C 1.876 177.431 175.510 0.076 0.000 1.044 33 N CA 2.286 55.400 53.050 0.106 0.000 0.851 33 N CB -0.318 38.227 38.487 0.097 0.000 1.036 33 N HN 0.555 nan 8.380 nan 0.000 0.422 34 E N 0.165 120.401 120.200 0.060 0.000 2.049 34 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 34 E C 1.800 178.427 176.600 0.044 0.000 1.007 34 E CA 2.039 58.465 56.400 0.043 0.000 0.809 34 E CB -0.839 28.882 29.700 0.036 0.000 0.749 34 E HN 0.428 nan 8.360 nan 0.000 0.450 35 A N -0.570 122.279 122.820 0.048 0.000 1.972 35 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 35 A C 2.268 179.882 177.584 0.050 0.000 1.169 35 A CA 2.267 54.328 52.037 0.040 0.000 0.635 35 A CB -0.822 18.196 19.000 0.031 0.000 0.810 35 A HN 0.482 nan 8.150 nan 0.000 0.446 36 T N -5.162 109.438 114.554 0.076 0.000 3.129 36 T HA 0.439 4.788 4.350 -0.001 0.000 0.267 36 T C 1.129 175.881 174.700 0.087 0.000 1.018 36 T CA 0.936 63.097 62.100 0.103 0.000 0.903 36 T CB 0.024 69.008 68.868 0.193 0.000 1.067 36 T HN 1.668 nan 8.240 nan 0.000 0.549 37 G N 0.848 109.685 108.800 0.061 0.000 2.225 37 G HA2 0.241 4.200 3.960 -0.001 0.000 0.267 37 G HA3 0.241 4.200 3.960 -0.001 0.000 0.267 37 G C 0.852 175.778 174.900 0.043 0.000 1.024 37 G CA 0.200 45.327 45.100 0.044 0.000 0.784 37 G HN 1.888 nan 8.290 nan 0.000 0.507 41 G N 0.244 109.217 108.800 0.289 0.000 2.619 41 G HA2 0.906 4.866 3.960 -0.001 0.000 0.296 41 G HA3 0.906 4.866 3.960 -0.001 0.000 0.296 41 G C -2.120 172.856 174.900 0.126 0.000 1.334 41 G CA -0.611 44.623 45.100 0.224 0.000 0.934 41 G HN 1.101 nan 8.290 nan 0.000 0.476 42 A N 1.640 124.501 122.820 0.069 0.000 2.517 42 A HA 0.882 5.201 4.320 -0.001 0.000 0.297 42 A C -0.932 176.611 177.584 -0.068 0.000 1.050 42 A CA -0.763 51.196 52.037 -0.129 0.000 0.694 42 A CB 1.281 20.255 19.000 -0.043 0.000 1.277 42 A HN 1.487 nan 8.150 nan 0.000 0.400 43 H N -0.416 118.718 119.070 0.106 0.000 3.064 43 H HA 0.661 5.217 4.556 -0.000 0.000 0.352 43 H C -1.777 173.628 175.328 0.128 0.000 1.260 43 H CA -0.880 55.248 56.048 0.133 0.000 1.160 43 H CB 1.081 30.959 29.762 0.194 0.000 1.879 43 H HN 0.418 nan 8.280 nan 0.000 0.544 44 V N 2.925 122.989 119.914 0.251 0.000 2.439 44 V HA 0.293 4.412 4.120 -0.001 0.000 0.282 44 V C 0.531 176.700 176.094 0.125 0.000 1.039 44 V CA -0.552 61.846 62.300 0.163 0.000 0.913 44 V CB 1.030 32.918 31.823 0.108 0.000 0.983 44 V HN 0.502 nan 8.190 nan 0.000 0.460 45 I N 5.969 126.565 120.570 0.044 0.000 2.404 45 I HA 0.628 4.798 4.170 -0.001 0.000 0.293 45 I C 0.097 176.149 176.117 -0.109 0.000 0.992 45 I CA -0.620 60.559 61.300 -0.202 0.000 1.149 45 I CB 1.569 39.410 38.000 -0.265 0.000 1.315 45 I HN 0.722 nan 8.210 nan 0.000 0.446 46 R N 5.133 125.572 120.500 -0.101 0.000 2.686 46 R HA 0.855 5.195 4.340 -0.001 0.000 0.286 46 R C -0.946 175.393 176.300 0.065 0.000 0.969 46 R CA -0.709 55.387 56.100 -0.005 0.000 0.898 46 R CB 1.747 32.040 30.300 -0.011 0.000 1.183 46 R HN 0.603 nan 8.270 nan 0.000 0.456 47 A N 3.864 126.705 122.820 0.035 0.000 2.425 47 A HA 0.362 4.682 4.320 -0.001 0.000 0.242 47 A C -0.095 177.412 177.584 -0.130 0.000 1.077 47 A CA -0.487 51.477 52.037 -0.123 0.000 0.781 47 A CB 0.137 19.091 19.000 -0.077 0.000 1.020 47 A HN 0.722 nan 8.150 nan 0.000 0.494 48 I N 2.888 123.329 120.570 -0.214 0.000 2.339 48 I HA 0.320 4.489 4.170 -0.001 0.000 0.290 48 I C -1.766 174.277 176.117 -0.124 0.000 0.994 48 I CA -1.687 59.532 61.300 -0.136 0.000 1.191 48 I CB 1.624 39.543 38.000 -0.135 0.000 1.343 48 I HN 0.572 nan 8.210 nan 0.000 0.458 56 T N 1.330 115.853 114.554 -0.052 0.000 2.786 56 T HA 0.337 4.686 4.350 -0.001 0.000 0.283 56 T C -0.435 174.296 174.700 0.052 0.000 0.992 56 T CA -0.315 61.793 62.100 0.014 0.000 0.954 56 T CB 0.718 69.615 68.868 0.049 0.000 0.934 56 T HN 0.268 nan 8.240 nan 0.000 0.440 57 W N 5.622 126.926 121.300 0.008 0.000 2.295 57 W HA 0.208 4.867 4.660 -0.001 0.000 0.335 57 W C 1.312 177.792 176.519 -0.066 0.000 1.351 57 W CA 0.277 57.568 57.345 -0.089 0.000 1.273 57 W CB 0.269 29.681 29.460 -0.079 0.000 1.214 57 W HN 0.695 nan 8.180 nan 0.000 0.563 58 H N -0.017 119.017 119.070 -0.061 0.000 2.948 58 H HA 0.659 5.215 4.556 -0.000 0.000 0.315 58 H C -0.911 174.245 175.328 -0.286 0.000 1.360 58 H CA -0.876 55.066 56.048 -0.177 0.000 1.125 58 H CB 1.322 30.942 29.762 -0.237 0.000 1.844 58 H HN 0.260 nan 8.280 nan 0.000 0.529 59 T N -1.131 113.333 114.554 -0.149 0.000 2.896 59 T HA 0.448 4.798 4.350 -0.001 0.000 0.297 59 T C -1.034 173.553 174.700 -0.188 0.000 1.108 59 T CA -0.893 61.122 62.100 -0.141 0.000 1.004 59 T CB 2.501 71.365 68.868 -0.007 0.000 1.159 59 T HN 0.718 nan 8.240 nan 0.000 0.499 60 H N 0.900 120.110 119.070 0.233 0.000 2.572 60 H HA 0.432 4.988 4.556 -0.001 0.000 0.359 60 H C 0.146 175.532 175.328 0.096 0.000 1.134 60 H CA -0.596 55.569 56.048 0.194 0.000 1.187 60 H CB 1.830 31.597 29.762 0.009 0.000 1.597 60 H HN 0.904 nan 8.280 nan 0.000 0.524 61 T N -0.070 114.655 114.554 0.284 0.000 4.098 61 T HA 0.359 4.709 4.350 -0.001 0.000 0.291 61 T C 0.439 175.215 174.700 0.127 0.000 1.440 61 T CA -0.636 61.565 62.100 0.169 0.000 1.164 61 T CB -1.831 67.132 68.868 0.157 0.000 1.313 61 T HN 0.365 nan 8.240 nan 0.000 0.951 62 V N -0.446 119.485 119.914 0.028 0.000 2.815 62 V HA 0.966 5.086 4.120 -0.001 0.000 0.314 62 V C 0.985 177.059 176.094 -0.035 0.000 1.064 62 V CA -0.515 61.751 62.300 -0.057 0.000 0.952 62 V CB 1.390 33.057 31.823 -0.260 0.000 1.020 62 V HN 0.468 nan 8.190 nan 0.000 0.439 63 G N 2.006 110.797 108.800 -0.015 0.000 2.583 63 G HA2 0.132 4.091 3.960 -0.001 0.000 0.215 63 G HA3 0.132 4.091 3.960 -0.001 0.000 0.215 63 G C -0.001 174.933 174.900 0.058 0.000 1.481 63 G CA 0.162 45.285 45.100 0.037 0.000 0.948 63 G HN 0.721 nan 8.290 nan 0.000 0.511 64 F N 1.558 121.487 119.950 -0.034 0.000 2.412 64 F HA 0.587 5.114 4.527 -0.001 0.000 0.348 64 F C 0.096 175.847 175.800 -0.081 0.000 1.102 64 F CA -0.737 57.286 58.000 0.038 0.000 1.196 64 F CB 1.291 40.374 39.000 0.138 0.000 1.144 64 F HN 0.284 nan 8.300 nan 0.000 0.541 65 Q N 6.525 125.739 119.800 -0.976 0.000 2.263 65 Q HA 0.538 4.878 4.340 -0.001 0.000 0.262 65 Q C -2.478 172.925 176.000 -0.996 0.000 0.984 65 Q CA -0.890 54.367 55.803 -0.910 0.000 0.813 65 Q CB 1.837 30.187 28.738 -0.647 0.000 1.299 65 Q HN 0.787 nan 8.270 nan 0.000 0.428 66 L N 3.938 124.631 121.223 -0.883 0.000 2.431 66 L HA 0.682 5.021 4.340 -0.001 0.000 0.266 66 L C -2.052 174.463 176.870 -0.591 0.000 0.978 66 L CA -0.208 54.325 54.840 -0.512 0.000 0.822 66 L CB 1.770 43.706 42.059 -0.204 0.000 1.310 66 L HN 0.592 nan 8.230 nan 0.000 0.409 67 F N 4.279 124.204 119.950 -0.041 0.000 2.469 67 F HA 0.498 5.024 4.527 -0.001 0.000 0.332 67 F C -1.030 174.856 175.800 0.144 0.000 1.103 67 F CA -0.344 57.688 58.000 0.053 0.000 0.979 67 F CB 1.732 40.781 39.000 0.082 0.000 1.137 67 F HN 0.386 nan 8.300 nan 0.000 0.463 68 Y N 2.856 123.272 120.300 0.194 0.000 2.326 68 Y HA 0.609 5.159 4.550 -0.001 0.000 0.329 68 Y C -1.094 174.897 175.900 0.153 0.000 0.973 68 Y CA -1.131 57.056 58.100 0.145 0.000 1.162 68 Y CB 1.227 39.738 38.460 0.085 0.000 1.147 68 Y HN 0.340 nan 8.280 nan 0.000 0.456 69 V N 8.150 127.980 119.914 -0.141 0.000 2.508 69 V HA 0.036 4.156 4.120 -0.001 0.000 0.281 69 V C 0.829 176.930 176.094 0.013 0.000 1.041 69 V CA 0.345 62.632 62.300 -0.021 0.000 1.016 69 V CB 0.914 32.718 31.823 -0.031 0.000 0.984 69 V HN 0.931 nan 8.190 nan 0.000 0.478 70 L N 3.942 125.243 121.223 0.130 0.000 2.357 70 L HA 0.361 4.700 4.340 -0.001 0.000 0.211 70 L C 1.092 178.025 176.870 0.105 0.000 1.075 70 L CA 0.571 55.511 54.840 0.166 0.000 0.830 70 L CB 0.118 42.276 42.059 0.164 0.000 0.996 70 L HN 0.600 nan 8.230 nan 0.000 0.467 71 R N -0.789 119.753 120.500 0.070 0.000 2.634 71 R HA 0.475 4.814 4.340 -0.001 0.000 0.263 71 R C -0.452 175.865 176.300 0.029 0.000 1.060 71 R CA 0.205 56.337 56.100 0.053 0.000 0.898 71 R CB 1.623 31.948 30.300 0.042 0.000 1.253 71 R HN 0.102 nan 8.270 nan 0.000 0.461 72 G N 2.611 111.434 108.800 0.038 0.000 2.593 72 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.237 72 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.237 72 G C -1.311 173.649 174.900 0.099 0.000 1.312 72 G CA 0.078 45.176 45.100 -0.003 0.000 0.896 72 G HN 0.893 nan 8.290 nan 0.000 0.574 73 W N -2.139 119.162 121.300 0.002 0.000 3.118 73 W HA 0.743 5.403 4.660 0.000 0.000 0.328 73 W C -1.293 175.195 176.519 -0.052 0.000 1.239 73 W CA -0.602 56.725 57.345 -0.030 0.000 1.176 73 W CB 1.250 30.692 29.460 -0.030 0.000 1.433 73 W HN 1.291 nan 8.180 nan 0.000 0.562 74 V N 1.173 121.236 119.914 0.249 0.000 2.932 74 V HA 0.434 4.554 4.120 -0.001 0.000 0.307 74 V C -1.366 174.658 176.094 -0.116 0.000 1.147 74 V CA -0.436 61.851 62.300 -0.021 0.000 0.951 74 V CB 2.105 33.682 31.823 -0.411 0.000 1.031 74 V HN 0.716 nan 8.190 nan 0.000 0.426 75 E N 4.624 124.769 120.200 -0.092 0.000 2.145 75 E HA 0.572 4.922 4.350 -0.001 0.000 0.270 75 E C -1.749 174.703 176.600 -0.247 0.000 0.906 75 E CA -0.489 55.839 56.400 -0.120 0.000 0.761 75 E CB 1.251 30.968 29.700 0.029 0.000 1.116 75 E HN 0.545 nan 8.360 nan 0.000 0.408 76 F N 1.782 121.716 119.950 -0.028 0.000 2.497 76 F HA 0.454 4.981 4.527 -0.001 0.000 0.331 76 F C 0.289 175.914 175.800 -0.291 0.000 1.060 76 F CA -0.866 57.002 58.000 -0.219 0.000 0.989 76 F CB 1.633 40.462 39.000 -0.285 0.000 1.245 76 F HN 0.404 nan 8.300 nan 0.000 0.486 77 E N 0.515 120.529 120.200 -0.309 0.000 2.272 77 E HA 0.431 4.780 4.350 -0.001 0.000 0.269 77 E C -2.018 174.309 176.600 -0.456 0.000 0.877 77 E CA -0.559 55.670 56.400 -0.285 0.000 0.755 77 E CB 1.630 31.169 29.700 -0.269 0.000 1.192 77 E HN 0.516 nan 8.360 nan 0.000 0.422 78 Y N 1.096 121.530 120.300 0.222 0.000 2.485 78 Y HA 0.136 4.685 4.550 -0.001 0.000 0.345 78 Y C 1.254 177.363 175.900 0.348 0.000 0.998 78 Y CA -0.607 57.660 58.100 0.279 0.000 1.059 78 Y CB 1.729 40.269 38.460 0.133 0.000 1.234 78 Y HN 0.635 nan 8.280 nan 0.000 0.461 79 E N -0.539 119.935 120.200 0.456 0.000 2.153 79 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 79 E C 0.495 177.174 176.600 0.131 0.000 0.988 79 E CA 1.894 58.393 56.400 0.166 0.000 0.811 79 E CB -0.005 29.709 29.700 0.023 0.000 0.746 79 E HN 0.769 nan 8.360 nan 0.000 0.466 80 D N 1.860 122.359 120.400 0.166 0.000 2.259 80 D HA -0.102 4.537 4.640 -0.001 0.000 0.216 80 D C 2.132 178.498 176.300 0.110 0.000 0.961 80 D CA 0.980 55.039 54.000 0.100 0.000 0.878 80 D CB -0.446 40.386 40.800 0.054 0.000 1.009 80 D HN 0.588 nan 8.370 nan 0.000 0.490 81 I N -4.065 116.601 120.570 0.160 0.000 4.082 81 I HA 0.547 4.717 4.170 -0.001 0.000 0.337 81 I C 1.041 177.275 176.117 0.194 0.000 1.352 81 I CA -0.016 61.370 61.300 0.143 0.000 1.097 81 I CB 0.702 38.757 38.000 0.091 0.000 1.048 81 I HN 0.167 nan 8.210 nan 0.000 0.393 82 G N 2.038 110.992 108.800 0.255 0.000 2.568 82 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.222 82 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.222 82 G C -0.120 174.921 174.900 0.235 0.000 1.321 82 G CA -0.318 44.917 45.100 0.225 0.000 0.893 82 G HN 0.888 nan 8.290 nan 0.000 0.569 83 A N -0.996 121.919 122.820 0.159 0.000 2.388 83 A HA 0.747 5.067 4.320 -0.001 0.000 0.257 83 A C 0.493 178.174 177.584 0.162 0.000 1.095 83 A CA 0.744 52.855 52.037 0.124 0.000 0.791 83 A CB 0.888 19.926 19.000 0.064 0.000 1.029 83 A HN 1.961 nan 8.150 nan 0.000 0.489 87 E N 0.985 121.275 120.200 0.151 0.000 2.390 87 E HA 0.734 5.084 4.350 -0.001 0.000 0.249 87 E C -0.279 176.364 176.600 0.073 0.000 0.981 87 E CA -1.010 55.475 56.400 0.142 0.000 0.860 87 E CB 1.469 31.236 29.700 0.111 0.000 1.278 87 E HN 0.637 nan 8.360 nan 0.000 0.416 88 A N 0.114 122.976 122.820 0.070 0.000 2.565 88 A HA 0.345 4.665 4.320 -0.001 0.000 0.237 88 A C 1.110 178.684 177.584 -0.016 0.000 1.053 88 A CA 1.108 53.163 52.037 0.029 0.000 0.755 88 A CB -0.922 18.121 19.000 0.071 0.000 0.980 88 A HN 0.825 nan 8.150 nan 0.000 0.506 89 G N 1.493 110.192 108.800 -0.168 0.000 2.217 89 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.246 89 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.246 89 G C 0.912 175.576 174.900 -0.393 0.000 0.990 89 G CA 0.437 45.404 45.100 -0.223 0.000 0.627 89 G HN 2.023 nan 8.290 nan 0.000 0.522 90 G N 0.130 108.755 108.800 -0.292 0.000 2.467 90 G HA2 0.668 4.628 3.960 -0.001 0.000 0.257 90 G HA3 0.668 4.628 3.960 -0.001 0.000 0.257 90 G C 0.191 174.917 174.900 -0.289 0.000 1.227 90 G CA 1.010 45.991 45.100 -0.198 0.000 0.835 90 G HN 1.642 nan 8.290 nan 0.000 0.556 91 S N -0.728 114.882 115.700 -0.150 0.000 2.549 91 S HA 0.808 5.277 4.470 -0.001 0.000 0.280 91 S C -0.592 174.040 174.600 0.053 0.000 1.109 91 S CA -0.496 57.707 58.200 0.004 0.000 0.905 91 S CB 2.255 65.521 63.200 0.109 0.000 1.081 91 S HN 1.688 nan 8.310 nan 0.000 0.477 92 A N 1.933 124.847 122.820 0.156 0.000 2.357 92 A HA 0.682 5.002 4.320 -0.001 0.000 0.295 92 A C -1.141 176.494 177.584 0.086 0.000 1.121 92 A CA -0.607 51.499 52.037 0.116 0.000 0.742 92 A CB 0.552 19.669 19.000 0.195 0.000 1.181 92 A HN 1.071 nan 8.150 nan 0.000 0.454 93 F N 2.532 122.415 119.950 -0.111 0.000 2.411 93 F HA 0.475 5.001 4.527 -0.001 0.000 0.355 93 F C 0.170 175.824 175.800 -0.245 0.000 1.117 93 F CA -0.049 57.840 58.000 -0.185 0.000 1.139 93 F CB 1.034 39.953 39.000 -0.135 0.000 1.120 93 F HN 0.589 nan 8.300 nan 0.000 0.493 94 Q N 8.422 127.589 119.800 -1.056 0.000 2.372 94 Q HA 0.336 4.676 4.340 -0.001 0.000 0.259 94 Q C -2.392 172.965 176.000 -1.072 0.000 0.993 94 Q CA -2.143 53.149 55.803 -0.852 0.000 0.854 94 Q CB 1.450 29.875 28.738 -0.522 0.000 1.231 94 Q HN 0.449 nan 8.270 nan 0.000 0.462 95 P HA 0.003 nan 4.420 nan 0.000 0.269 95 P C -2.464 174.671 177.300 -0.276 0.000 1.217 95 P CA -1.075 61.744 63.100 -0.468 0.000 0.783 95 P CB -0.203 31.405 31.700 -0.154 0.000 0.898 96 P HA -0.018 nan 4.420 nan 0.000 0.256 96 P C 0.932 178.206 177.300 -0.043 0.000 1.173 96 P CA 1.690 64.747 63.100 -0.073 0.000 0.768 96 P CB -0.395 31.303 31.700 -0.004 0.000 0.758 97 G N 2.196 110.980 108.800 -0.027 0.000 2.166 97 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 97 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 97 G C 0.337 175.251 174.900 0.023 0.000 0.986 97 G CA -0.029 45.079 45.100 0.013 0.000 0.683 97 G HN 0.651 nan 8.290 nan 0.000 0.527 98 V N 0.746 120.662 119.914 0.003 0.000 2.694 98 V HA 0.292 4.411 4.120 -0.001 0.000 0.306 98 V C 1.235 177.440 176.094 0.185 0.000 1.054 98 V CA 0.010 62.343 62.300 0.055 0.000 1.161 98 V CB 0.269 32.093 31.823 0.003 0.000 0.916 98 V HN 0.437 nan 8.190 nan 0.000 0.490 99 R N 6.968 127.565 120.500 0.162 0.000 2.347 99 R HA 0.395 4.735 4.340 -0.001 0.000 0.304 99 R C -0.137 176.394 176.300 0.386 0.000 1.072 99 R CA -0.125 56.085 56.100 0.183 0.000 0.980 99 R CB 0.352 30.685 30.300 0.055 0.000 0.986 99 R HN 0.979 nan 8.270 nan 0.000 0.448 100 H N 1.237 120.349 119.070 0.071 0.000 2.948 100 H HA 0.569 5.124 4.556 -0.001 0.000 0.315 100 H C -1.129 173.874 175.328 -0.542 0.000 1.360 100 H CA -1.347 54.585 56.048 -0.193 0.000 1.125 100 H CB 1.615 31.140 29.762 -0.395 0.000 1.844 100 H HN 0.741 nan 8.280 nan 0.000 0.529 101 R N 0.120 120.188 120.500 -0.720 0.000 2.716 101 R HA 0.416 4.756 4.340 -0.001 0.000 0.271 101 R C -1.389 174.789 176.300 -0.202 0.000 1.028 101 R CA -0.998 54.770 56.100 -0.552 0.000 0.883 101 R CB 2.115 31.927 30.300 -0.814 0.000 1.250 101 R HN 0.611 nan 8.270 nan 0.000 0.465 102 E N 2.186 122.404 120.200 0.030 0.000 2.134 102 E HA 0.192 4.541 4.350 -0.001 0.000 0.278 102 E C -0.009 176.610 176.600 0.033 0.000 0.959 102 E CA -0.402 56.098 56.400 0.167 0.000 0.783 102 E CB 1.427 31.294 29.700 0.278 0.000 1.095 102 E HN 0.689 nan 8.360 nan 0.000 0.399 103 L N 4.162 125.381 121.223 -0.006 0.000 2.202 103 L HA 0.121 4.460 4.340 -0.001 0.000 0.205 103 L C 0.971 177.858 176.870 0.028 0.000 1.083 103 L CA 0.671 55.498 54.840 -0.022 0.000 0.790 103 L CB -0.059 41.977 42.059 -0.038 0.000 0.942 103 L HN 0.526 nan 8.230 nan 0.000 0.452 104 R N -0.768 119.777 120.500 0.075 0.000 2.828 104 R HA 0.362 4.702 4.340 -0.001 0.000 0.280 104 R C -1.477 174.872 176.300 0.081 0.000 1.020 104 R CA -0.880 55.255 56.100 0.058 0.000 0.855 104 R CB 1.022 31.407 30.300 0.141 0.000 1.278 104 R HN 0.038 nan 8.270 nan 0.000 0.495 105 H N -1.041 117.907 119.070 -0.203 0.000 3.017 105 H HA 0.439 4.995 4.556 -0.001 0.000 0.346 105 H C -1.193 173.458 175.328 -1.127 0.000 1.286 105 H CA -0.585 55.055 56.048 -0.679 0.000 1.120 105 H CB 1.606 31.174 29.762 -0.323 0.000 1.860 105 H HN 0.829 nan 8.280 nan 0.000 0.542 106 S N 0.091 114.897 115.700 -1.490 0.000 2.603 106 S HA 0.011 4.481 4.470 -0.001 0.000 0.268 106 S C 0.341 174.714 174.600 -0.378 0.000 1.317 106 S CA -0.152 57.391 58.200 -1.095 0.000 1.012 106 S CB 0.948 63.401 63.200 -1.246 0.000 0.926 106 S HN 0.599 nan 8.310 nan 0.000 0.539 107 D N 0.915 121.162 120.400 -0.255 0.000 2.218 107 D HA -0.072 4.568 4.640 -0.001 0.000 0.204 107 D C 1.029 177.275 176.300 -0.091 0.000 0.976 107 D CA 1.325 55.248 54.000 -0.128 0.000 0.853 107 D CB -0.240 40.502 40.800 -0.097 0.000 0.939 107 D HN 0.859 nan 8.370 nan 0.000 0.481 108 D N 0.098 120.431 120.400 -0.112 0.000 2.368 108 D HA -0.029 4.610 4.640 -0.001 0.000 0.218 108 D C 0.764 177.021 176.300 -0.071 0.000 1.112 108 D CA -0.525 53.433 54.000 -0.069 0.000 0.834 108 D CB -0.545 40.228 40.800 -0.044 0.000 0.953 108 D HN 0.050 nan 8.370 nan 0.000 0.505 109 L N 1.420 122.581 121.223 -0.103 0.000 2.578 109 L HA 0.116 4.456 4.340 -0.001 0.000 0.279 109 L C -0.352 176.499 176.870 -0.031 0.000 1.227 109 L CA 0.741 55.529 54.840 -0.087 0.000 0.900 109 L CB 0.110 42.102 42.059 -0.112 0.000 1.144 109 L HN -0.018 nan 8.230 nan 0.000 0.496 110 E N 3.962 124.158 120.200 -0.005 0.000 2.256 110 E HA 0.605 4.955 4.350 -0.001 0.000 0.268 110 E C -1.590 175.043 176.600 0.056 0.000 0.877 110 E CA -0.706 55.709 56.400 0.024 0.000 0.757 110 E CB 2.596 32.319 29.700 0.039 0.000 1.183 110 E HN 0.455 nan 8.360 nan 0.000 0.418 111 V N 4.033 123.993 119.914 0.075 0.000 2.808 111 V HA 0.402 4.522 4.120 -0.001 0.000 0.308 111 V C -1.645 174.558 176.094 0.181 0.000 1.099 111 V CA -0.866 61.523 62.300 0.149 0.000 0.920 111 V CB 1.887 33.808 31.823 0.163 0.000 1.014 111 V HN 0.561 nan 8.190 nan 0.000 0.425 112 L N 5.452 126.799 121.223 0.206 0.000 2.292 112 L HA 0.626 4.965 4.340 -0.001 0.000 0.284 112 L C -0.139 176.772 176.870 0.068 0.000 1.065 112 L CA 0.570 55.489 54.840 0.132 0.000 0.806 112 L CB 1.296 43.427 42.059 0.120 0.000 1.175 112 L HN 0.862 nan 8.230 nan 0.000 0.431 113 E N 4.523 124.658 120.200 -0.108 0.000 2.187 113 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 113 E C -1.559 174.773 176.600 -0.447 0.000 0.896 113 E CA -0.721 55.423 56.400 -0.427 0.000 0.766 113 E CB 1.236 30.719 29.700 -0.361 0.000 1.142 113 E HN 0.605 nan 8.360 nan 0.000 0.408 114 I N 4.857 125.206 120.570 -0.367 0.000 2.436 114 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 114 I C -0.590 175.464 176.117 -0.104 0.000 1.010 114 I CA -0.751 60.475 61.300 -0.122 0.000 1.098 114 I CB 1.672 39.727 38.000 0.093 0.000 1.266 114 I HN 0.318 nan 8.210 nan 0.000 0.434 115 V N 1.608 121.554 119.914 0.054 0.000 3.130 115 V HA 0.903 5.022 4.120 -0.001 0.000 0.310 115 V C -0.561 175.648 176.094 0.192 0.000 1.158 115 V CA -0.715 61.609 62.300 0.040 0.000 1.029 115 V CB 1.916 33.688 31.823 -0.086 0.000 1.057 115 V HN 0.693 nan 8.190 nan 0.000 0.436 116 S N 2.532 118.259 115.700 0.044 0.000 2.575 116 S HA 0.769 5.239 4.470 -0.001 0.000 0.278 116 S C -2.966 171.579 174.600 -0.092 0.000 1.139 116 S CA -1.103 56.976 58.200 -0.203 0.000 0.954 116 S CB 2.399 65.243 63.200 -0.593 0.000 1.054 116 S HN 0.876 nan 8.310 nan 0.000 0.483 117 P HA 0.334 nan 4.420 nan 0.000 0.277 117 P C 0.582 177.961 177.300 0.132 0.000 1.271 117 P CA -0.331 62.748 63.100 -0.036 0.000 0.795 117 P CB 0.655 32.356 31.700 0.002 0.000 1.101 118 A N 0.901 123.786 122.820 0.110 0.000 1.902 118 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 118 A C 1.814 179.460 177.584 0.103 0.000 1.181 118 A CA 1.847 53.983 52.037 0.165 0.000 0.623 118 A CB -1.664 17.402 19.000 0.109 0.000 0.818 118 A HN 0.650 nan 8.150 nan 0.000 0.443 119 G N 0.506 109.324 108.800 0.031 0.000 3.939 119 G HA2 0.446 4.406 3.960 -0.001 0.000 0.268 119 G HA3 0.446 4.406 3.960 -0.001 0.000 0.268 119 G C 0.077 174.943 174.900 -0.056 0.000 1.172 119 G CA -0.530 44.516 45.100 -0.090 0.000 1.614 119 G HN 0.433 nan 8.290 nan 0.000 0.639 120 F N 0.449 120.402 119.950 0.004 0.000 2.450 120 F HA 0.735 5.262 4.527 0.000 0.000 0.339 120 F C 0.450 176.281 175.800 0.052 0.000 1.146 120 F CA -1.729 56.289 58.000 0.030 0.000 1.267 120 F CB 0.671 39.697 39.000 0.044 0.000 1.178 120 F HN 0.231 nan 8.300 nan 0.000 0.585 121 A N 1.582 124.540 122.820 0.230 0.000 2.264 121 A HA 0.718 5.038 4.320 -0.001 0.000 0.304 121 A C -0.346 177.448 177.584 0.351 0.000 1.100 121 A CA -0.559 51.577 52.037 0.166 0.000 0.839 121 A CB 0.500 19.566 19.000 0.110 0.000 1.121 121 A HN 0.855 nan 8.150 nan 0.000 0.496 122 T N 1.390 116.098 114.554 0.256 0.000 2.848 122 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 122 T C -0.548 174.232 174.700 0.134 0.000 0.995 122 T CA -0.280 61.993 62.100 0.289 0.000 0.970 122 T CB 1.297 70.367 68.868 0.338 0.000 0.976 122 T HN 0.565 nan 8.240 nan 0.000 0.441 123 S N 1.778 117.539 115.700 0.102 0.000 2.500 123 S HA 0.567 5.037 4.470 -0.001 0.000 0.301 123 S C 0.023 174.667 174.600 0.075 0.000 1.092 123 S CA -0.773 57.469 58.200 0.071 0.000 1.030 123 S CB 1.550 64.786 63.200 0.060 0.000 1.031 123 S HN 0.524 nan 8.310 nan 0.000 0.483 124 V N 2.945 122.898 119.914 0.066 0.000 2.614 124 V HA 0.168 4.288 4.120 -0.001 0.000 0.291 124 V C 0.249 176.387 176.094 0.073 0.000 1.049 124 V CA -0.497 61.853 62.300 0.083 0.000 1.038 124 V CB 1.181 33.042 31.823 0.063 0.000 0.980 124 V HN 0.697 nan 8.190 nan 0.000 0.481 125 V N 3.266 123.236 119.914 0.093 0.000 2.508 125 V HA 0.200 4.320 4.120 -0.001 0.000 0.281 125 V C 0.886 177.000 176.094 0.034 0.000 1.041 125 V CA 0.212 62.542 62.300 0.050 0.000 1.016 125 V CB 0.930 32.776 31.823 0.037 0.000 0.984 125 V HN 1.078 nan 8.190 nan 0.000 0.478 126 D N 3.823 124.228 120.400 0.008 0.000 2.367 126 D HA 0.485 5.125 4.640 -0.001 0.000 0.255 126 D C 0.883 177.170 176.300 -0.023 0.000 1.300 126 D CA 0.386 54.386 54.000 0.000 0.000 0.959 126 D CB 1.095 41.894 40.800 -0.003 0.000 1.064 126 D HN 0.780 nan 8.370 nan 0.000 0.509 127 L N 1.074 122.287 121.223 -0.016 0.000 2.109 127 L HA 0.146 4.486 4.340 -0.001 0.000 0.207 127 L C 1.752 178.598 176.870 -0.040 0.000 1.086 127 L CA 1.012 55.826 54.840 -0.043 0.000 0.760 127 L CB -0.750 41.302 42.059 -0.011 0.000 0.910 127 L HN 0.637 nan 8.230 nan 0.000 0.437 128 E N 0.000 120.188 120.200 -0.019 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 128 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 128 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440