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 2ooc_1_B DATA FIRST_RESID 8 DATA SEQUENCE GAVDFAYLEG FAAGDFAVVD EVLALFREQA ALWAPXLDPT HPGWKDAVHT DATA SEQUENCE VKGAARGVGA FNLGEVCERC EAGQESLEGV RTALDAALLD IAAYAHEQAL DATA SEQUENCE RSLKG 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.889 174.900 -0.018 0.000 0.946 8 G CA 0.000 45.113 45.100 0.021 0.000 0.502 9 A N 0.141 122.942 122.820 -0.032 0.000 1.902 9 A HA 0.356 4.676 4.320 0.000 0.000 0.217 9 A C 1.058 178.522 177.584 -0.199 0.000 1.181 9 A CA 1.862 53.852 52.037 -0.079 0.000 0.623 9 A CB -0.173 18.797 19.000 -0.050 0.000 0.818 9 A HN 1.308 nan 8.150 nan 0.000 0.443 10 V N 1.021 120.735 119.914 -0.333 0.000 2.448 10 V HA 0.264 4.384 4.120 0.000 0.000 0.295 10 V C -0.946 174.718 176.094 -0.717 0.000 1.025 10 V CA -0.797 61.094 62.300 -0.681 0.000 0.859 10 V CB 1.625 32.800 31.823 -1.080 0.000 0.988 10 V HN 0.372 nan 8.190 nan 0.000 0.431 11 D N 3.733 123.832 120.400 -0.501 0.000 2.470 11 D HA 0.193 4.834 4.640 0.000 0.000 0.226 11 D C 0.728 176.899 176.300 -0.215 0.000 1.196 11 D CA -0.141 53.741 54.000 -0.196 0.000 0.979 11 D CB 0.271 41.112 40.800 0.068 0.000 1.059 11 D HN 0.388 nan 8.370 nan 0.000 0.515 12 F N 1.846 121.753 119.950 -0.071 0.000 2.293 12 F HA -0.058 4.469 4.527 0.000 0.000 0.300 12 F C 2.471 178.273 175.800 0.005 0.000 1.086 12 F CA 0.784 58.700 58.000 -0.141 0.000 1.375 12 F CB -0.465 38.361 39.000 -0.289 0.000 1.045 12 F HN 0.449 nan 8.300 nan 0.000 0.516 13 A N -0.511 122.437 122.820 0.213 0.000 1.902 13 A HA -0.254 4.066 4.320 0.000 0.000 0.217 13 A C 2.082 179.765 177.584 0.166 0.000 1.181 13 A CA 1.544 53.686 52.037 0.175 0.000 0.623 13 A CB -1.451 17.638 19.000 0.148 0.000 0.818 13 A HN 0.481 nan 8.150 nan 0.000 0.443 14 Y N -0.009 120.352 120.300 0.102 0.000 2.081 14 Y HA -0.226 4.325 4.550 0.000 0.000 0.280 14 Y C 1.989 178.022 175.900 0.221 0.000 1.163 14 Y CA 2.150 60.337 58.100 0.145 0.000 1.135 14 Y CB -0.527 38.085 38.460 0.252 0.000 0.970 14 Y HN 0.212 nan 8.280 nan 0.000 0.498 15 L N 0.825 122.082 121.223 0.057 0.000 2.056 15 L HA -0.135 4.205 4.340 0.000 0.000 0.207 15 L C 2.244 179.232 176.870 0.197 0.000 1.078 15 L CA 1.944 56.824 54.840 0.067 0.000 0.749 15 L CB -0.795 41.312 42.059 0.081 0.000 0.901 15 L HN 0.331 nan 8.230 nan 0.000 0.433 16 E N -1.037 119.285 120.200 0.204 0.000 2.204 16 E HA -0.155 4.195 4.350 0.000 0.000 0.194 16 E C 2.054 178.770 176.600 0.193 0.000 0.989 16 E CA 0.765 57.355 56.400 0.316 0.000 0.824 16 E CB -0.394 29.501 29.700 0.326 0.000 0.756 16 E HN 0.644 nan 8.360 nan 0.000 0.477 17 G N 0.537 109.341 108.800 0.007 0.000 2.485 17 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 17 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 17 G C 1.070 175.797 174.900 -0.288 0.000 1.115 17 G CA 0.524 45.512 45.100 -0.186 0.000 0.751 17 G HN 0.185 nan 8.290 nan 0.000 0.567 18 F N 1.395 121.306 119.950 -0.065 0.000 2.789 18 F HA 0.478 5.005 4.527 0.000 0.000 0.300 18 F C 1.868 177.643 175.800 -0.042 0.000 1.132 18 F CA -0.468 57.493 58.000 -0.065 0.000 1.404 18 F CB 0.048 38.989 39.000 -0.100 0.000 1.114 18 F HN 0.136 nan 8.300 nan 0.000 0.584 19 A N 1.041 123.932 122.820 0.119 0.000 2.440 19 A HA 0.612 4.932 4.320 0.000 0.000 0.251 19 A C 0.177 177.709 177.584 -0.087 0.000 1.089 19 A CA 0.110 52.145 52.037 -0.003 0.000 0.779 19 A CB -0.136 18.781 19.000 -0.139 0.000 1.022 19 A HN 0.229 nan 8.150 nan 0.000 0.492 20 A N 2.086 124.850 122.820 -0.094 0.000 2.363 20 A HA 0.642 4.962 4.320 0.000 0.000 0.296 20 A C 1.089 178.604 177.584 -0.115 0.000 1.237 20 A CA 0.377 52.366 52.037 -0.080 0.000 0.773 20 A CB 0.061 19.044 19.000 -0.028 0.000 1.153 20 A HN 2.725 nan 8.150 nan 0.000 0.473 21 G N 2.572 111.286 108.800 -0.142 0.000 2.900 21 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 21 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 21 G C 0.155 174.938 174.900 -0.194 0.000 1.293 21 G CA 1.404 46.425 45.100 -0.132 0.000 0.792 21 G HN 1.722 nan 8.290 nan 0.000 0.527 22 D N -1.488 118.765 120.400 -0.245 0.000 2.825 22 D HA 0.620 5.260 4.640 0.000 0.000 0.327 22 D C -0.040 176.004 176.300 -0.427 0.000 1.277 22 D CA -0.898 52.911 54.000 -0.317 0.000 0.950 22 D CB -0.334 40.402 40.800 -0.107 0.000 1.438 22 D HN 0.076 nan 8.370 nan 0.000 0.526 23 F N 0.002 119.968 119.950 0.027 0.000 2.641 23 F HA 0.515 5.042 4.527 0.000 0.000 0.302 23 F C 2.161 177.989 175.800 0.047 0.000 1.098 23 F CA -0.044 57.984 58.000 0.047 0.000 1.318 23 F CB -0.080 38.948 39.000 0.048 0.000 1.035 23 F HN 0.531 nan 8.300 nan 0.000 0.551 24 A N 0.030 122.932 122.820 0.136 0.000 1.917 24 A HA -0.172 4.148 4.320 0.000 0.000 0.219 24 A C 2.260 179.906 177.584 0.103 0.000 1.182 24 A CA 2.445 54.542 52.037 0.101 0.000 0.633 24 A CB -0.953 18.078 19.000 0.053 0.000 0.819 24 A HN 0.183 nan 8.150 nan 0.000 0.448 25 V N -0.804 119.167 119.914 0.094 0.000 2.488 25 V HA -0.150 3.970 4.120 0.000 0.000 0.246 25 V C 2.513 178.674 176.094 0.112 0.000 1.046 25 V CA 1.491 63.839 62.300 0.080 0.000 1.053 25 V CB -0.670 31.183 31.823 0.049 0.000 0.679 25 V HN 0.346 nan 8.190 nan 0.000 0.458 26 V N 0.660 120.680 119.914 0.177 0.000 2.287 26 V HA -0.300 3.820 4.120 0.000 0.000 0.248 26 V C 2.325 178.542 176.094 0.204 0.000 1.053 26 V CA 2.384 64.814 62.300 0.217 0.000 1.027 26 V CB -0.725 31.319 31.823 0.368 0.000 0.646 26 V HN 0.547 nan 8.190 nan 0.000 0.447 27 D N -0.605 119.921 120.400 0.211 0.000 2.144 27 D HA -0.171 4.469 4.640 0.000 0.000 0.199 27 D C 2.175 178.553 176.300 0.131 0.000 0.984 27 D CA 1.337 55.444 54.000 0.177 0.000 0.834 27 D CB -0.192 40.690 40.800 0.138 0.000 0.955 27 D HN 0.588 nan 8.370 nan 0.000 0.465 28 E N 0.567 120.831 120.200 0.106 0.000 2.051 28 E HA -0.154 4.196 4.350 0.000 0.000 0.192 28 E C 2.205 178.856 176.600 0.085 0.000 0.991 28 E CA 1.442 57.890 56.400 0.079 0.000 0.799 28 E CB 0.189 29.925 29.700 0.060 0.000 0.748 28 E HN 0.208 nan 8.360 nan 0.000 0.449 29 V N -0.619 119.347 119.914 0.087 0.000 2.515 29 V HA -0.201 3.919 4.120 0.000 0.000 0.250 29 V C 2.298 178.466 176.094 0.123 0.000 1.058 29 V CA 1.310 63.663 62.300 0.088 0.000 1.064 29 V CB -0.676 31.181 31.823 0.056 0.000 0.675 29 V HN 0.193 nan 8.190 nan 0.000 0.461 30 L N 0.701 121.999 121.223 0.125 0.000 2.072 30 L HA 0.041 4.381 4.340 0.000 0.000 0.205 30 L C 3.047 180.027 176.870 0.183 0.000 1.079 30 L CA 1.512 56.441 54.840 0.148 0.000 0.752 30 L CB -0.878 41.281 42.059 0.166 0.000 0.906 30 L HN 0.399 nan 8.230 nan 0.000 0.436 31 A N 0.149 123.051 122.820 0.137 0.000 1.933 31 A HA -0.151 4.169 4.320 0.000 0.000 0.218 31 A C 2.250 179.878 177.584 0.073 0.000 1.175 31 A CA 1.398 53.495 52.037 0.100 0.000 0.628 31 A CB -0.643 18.398 19.000 0.070 0.000 0.814 31 A HN 0.358 nan 8.150 nan 0.000 0.444 32 L N -2.257 119.012 121.223 0.077 0.000 2.093 32 L HA -0.109 4.231 4.340 0.000 0.000 0.208 32 L C 2.450 179.326 176.870 0.010 0.000 1.085 32 L CA 1.312 56.169 54.840 0.028 0.000 0.755 32 L CB -0.540 41.544 42.059 0.043 0.000 0.904 32 L HN 0.499 nan 8.230 nan 0.000 0.435 33 F N 1.044 120.977 119.950 -0.029 0.000 2.069 33 F HA -0.277 4.250 4.527 0.000 0.000 0.298 33 F C 2.883 178.596 175.800 -0.145 0.000 1.113 33 F CA 1.780 59.768 58.000 -0.021 0.000 1.214 33 F CB -0.234 38.818 39.000 0.086 0.000 0.978 33 F HN -0.117 nan 8.300 nan 0.000 0.474 34 R N 0.454 121.047 120.500 0.155 0.000 2.081 34 R HA -0.188 4.152 4.340 0.000 0.000 0.235 34 R C 2.192 178.388 176.300 -0.174 0.000 1.131 34 R CA 2.033 58.156 56.100 0.038 0.000 0.960 34 R CB -0.457 29.914 30.300 0.118 0.000 0.856 34 R HN 0.421 nan 8.270 nan 0.000 0.436 35 E N 0.175 120.272 120.200 -0.171 0.000 2.085 35 E HA -0.237 4.113 4.350 0.000 0.000 0.194 35 E C 2.135 178.503 176.600 -0.387 0.000 0.994 35 E CA 1.463 57.739 56.400 -0.207 0.000 0.801 35 E CB 0.011 29.625 29.700 -0.143 0.000 0.743 35 E HN 0.484 nan 8.360 nan 0.000 0.453 36 Q N -0.319 119.095 119.800 -0.642 0.000 2.291 36 Q HA -0.077 4.264 4.340 0.000 0.000 0.205 36 Q C 2.047 177.175 176.000 -1.454 0.000 0.970 36 Q CA 0.896 56.042 55.803 -1.093 0.000 0.876 36 Q CB 0.017 27.895 28.738 -1.433 0.000 0.935 36 Q HN 0.222 nan 8.270 nan 0.000 0.455 37 A N 0.844 123.012 122.820 -1.088 0.000 2.015 37 A HA -0.054 4.267 4.320 0.000 0.000 0.219 37 A C 2.239 179.677 177.584 -0.243 0.000 1.163 37 A CA 1.240 52.948 52.037 -0.549 0.000 0.646 37 A CB -0.501 18.360 19.000 -0.230 0.000 0.806 37 A HN 0.387 nan 8.150 nan 0.000 0.448 38 A N -0.548 122.119 122.820 -0.254 0.000 1.940 38 A HA -0.039 4.281 4.320 0.000 0.000 0.219 38 A C 2.066 179.593 177.584 -0.095 0.000 1.176 38 A CA 1.796 53.755 52.037 -0.131 0.000 0.631 38 A CB -0.396 18.533 19.000 -0.118 0.000 0.814 38 A HN 0.682 nan 8.150 nan 0.000 0.446 39 L N -1.976 119.152 121.223 -0.158 0.000 2.249 39 L HA 0.105 4.445 4.340 0.000 0.000 0.207 39 L C 2.021 178.921 176.870 0.050 0.000 1.090 39 L CA 0.997 55.796 54.840 -0.068 0.000 0.802 39 L CB -0.669 41.333 42.059 -0.096 0.000 0.947 39 L HN 0.515 nan 8.230 nan 0.000 0.453 40 W N 0.512 121.757 121.300 -0.093 0.000 2.318 40 W HA -0.177 4.483 4.660 0.000 0.000 0.313 40 W C 2.667 179.141 176.519 -0.074 0.000 1.221 40 W CA 1.524 58.811 57.345 -0.097 0.000 1.266 40 W CB -1.647 27.736 29.460 -0.127 0.000 1.150 40 W HN 0.357 nan 8.180 nan 0.000 0.496 41 A N 0.827 123.754 122.820 0.179 0.000 1.865 41 A HA -0.139 4.181 4.320 0.000 0.000 0.217 41 A C -0.761 176.863 177.584 0.066 0.000 1.191 41 A CA 1.468 53.565 52.037 0.101 0.000 0.623 41 A CB -2.311 16.730 19.000 0.068 0.000 0.826 41 A HN 0.082 nan 8.150 nan 0.000 0.444 45 D N 1.414 121.816 120.400 0.004 0.000 2.970 45 D HA 0.346 4.986 4.640 0.000 0.000 0.230 45 D C -2.293 173.949 176.300 -0.097 0.000 1.276 45 D CA -1.338 52.639 54.000 -0.038 0.000 0.910 45 D CB 3.215 44.053 40.800 0.063 0.000 1.590 45 D HN -0.094 nan 8.370 nan 0.000 0.551 46 P HA -0.009 nan 4.420 nan 0.000 0.237 46 P C 1.007 178.316 177.300 0.016 0.000 1.178 46 P CA 0.653 63.478 63.100 -0.458 0.000 0.766 46 P CB 0.006 31.425 31.700 -0.469 0.000 0.876 47 T N -5.602 108.990 114.554 0.062 0.000 3.100 47 T HA -0.024 4.326 4.350 0.000 0.000 0.253 47 T C 0.894 175.692 174.700 0.163 0.000 1.118 47 T CA 0.084 62.248 62.100 0.105 0.000 1.058 47 T CB -0.852 68.046 68.868 0.050 0.000 0.953 47 T HN 0.075 nan 8.240 nan 0.000 0.515 48 H N 3.094 122.263 119.070 0.165 0.000 2.742 48 H HA 0.246 4.802 4.556 0.000 0.000 0.302 48 H C -1.737 173.729 175.328 0.231 0.000 1.069 48 H CA -2.197 53.956 56.048 0.175 0.000 1.446 48 H CB 1.960 31.820 29.762 0.163 0.000 1.462 48 H HN 0.025 nan 8.280 nan 0.000 0.499 49 P HA -0.074 nan 4.420 nan 0.000 0.221 49 P C 1.132 178.537 177.300 0.174 0.000 1.145 49 P CA 1.139 64.332 63.100 0.155 0.000 0.795 49 P CB 0.076 31.796 31.700 0.033 0.000 0.775 50 G N -0.538 108.531 108.800 0.447 0.000 3.233 50 G HA2 -0.070 3.890 3.960 0.000 0.000 0.227 50 G HA3 -0.070 3.890 3.960 0.000 0.000 0.227 50 G C 1.200 176.139 174.900 0.066 0.000 1.175 50 G CA -0.396 44.814 45.100 0.183 0.000 0.781 50 G HN 0.373 nan 8.290 nan 0.000 0.542 51 W N 1.033 122.373 121.300 0.067 0.000 2.363 51 W HA 0.009 4.669 4.660 0.000 0.000 0.296 51 W C 1.333 177.845 176.519 -0.013 0.000 1.212 51 W CA 0.716 58.059 57.345 -0.003 0.000 1.260 51 W CB -0.390 29.085 29.460 0.025 0.000 1.131 51 W HN 0.170 nan 8.180 nan 0.000 0.530 52 K N 0.763 120.790 120.400 -0.622 0.000 2.097 52 K HA -0.146 4.174 4.320 0.000 0.000 0.205 52 K C 1.607 178.100 176.600 -0.178 0.000 1.050 52 K CA 1.874 57.832 56.287 -0.549 0.000 0.938 52 K CB -0.341 31.677 32.500 -0.803 0.000 0.718 52 K HN 0.026 nan 8.250 nan 0.000 0.442 53 D N 0.995 121.311 120.400 -0.141 0.000 2.144 53 D HA -0.147 4.493 4.640 0.000 0.000 0.199 53 D C 1.871 178.181 176.300 0.016 0.000 0.984 53 D CA 1.280 55.255 54.000 -0.042 0.000 0.834 53 D CB -0.070 40.709 40.800 -0.035 0.000 0.955 53 D HN 0.209 nan 8.370 nan 0.000 0.465 54 A N 0.829 123.647 122.820 -0.003 0.000 1.898 54 A HA -0.087 4.233 4.320 0.000 0.000 0.216 54 A C 2.572 180.079 177.584 -0.129 0.000 1.181 54 A CA 0.878 52.881 52.037 -0.055 0.000 0.620 54 A CB -0.651 18.337 19.000 -0.021 0.000 0.819 54 A HN 0.122 nan 8.150 nan 0.000 0.442 55 V N -0.252 119.658 119.914 -0.006 0.000 2.295 55 V HA -0.303 3.818 4.120 0.000 0.000 0.246 55 V C 2.492 178.546 176.094 -0.066 0.000 1.049 55 V CA 2.541 64.828 62.300 -0.021 0.000 1.024 55 V CB -1.061 30.842 31.823 0.133 0.000 0.648 55 V HN 0.872 nan 8.190 nan 0.000 0.447 56 H N 0.516 119.528 119.070 -0.098 0.000 2.352 56 H HA -0.172 4.385 4.556 0.000 0.000 0.299 56 H C 2.290 177.551 175.328 -0.112 0.000 1.097 56 H CA 2.449 58.443 56.048 -0.089 0.000 1.311 56 H CB -0.286 29.432 29.762 -0.074 0.000 1.377 56 H HN 0.381 nan 8.280 nan 0.000 0.504 57 T N -0.255 114.201 114.554 -0.163 0.000 2.737 57 T HA -0.113 4.237 4.350 0.000 0.000 0.265 57 T C 2.260 176.729 174.700 -0.385 0.000 1.038 57 T CA 1.329 63.308 62.100 -0.202 0.000 1.144 57 T CB -0.480 68.376 68.868 -0.020 0.000 0.866 57 T HN 0.159 nan 8.240 nan 0.000 0.434 58 V N 1.737 121.258 119.914 -0.656 0.000 2.332 58 V HA -0.219 3.901 4.120 0.000 0.000 0.248 58 V C 2.504 178.349 176.094 -0.415 0.000 1.055 58 V CA 1.776 63.536 62.300 -0.900 0.000 1.038 58 V CB -0.581 30.675 31.823 -0.944 0.000 0.651 58 V HN 0.450 nan 8.190 nan 0.000 0.450 59 K N 0.219 120.440 120.400 -0.298 0.000 2.032 59 K HA -0.190 4.130 4.320 0.000 0.000 0.209 59 K C 2.175 178.684 176.600 -0.151 0.000 1.048 59 K CA 1.887 58.063 56.287 -0.185 0.000 0.927 59 K CB -0.677 31.722 32.500 -0.169 0.000 0.712 59 K HN 0.499 nan 8.250 nan 0.000 0.441 60 G N 0.115 108.788 108.800 -0.211 0.000 2.418 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 60 G C 1.561 176.448 174.900 -0.023 0.000 1.158 60 G CA 0.895 45.919 45.100 -0.126 0.000 0.771 60 G HN 0.456 nan 8.290 nan 0.000 0.545 61 A N 1.203 124.029 122.820 0.010 0.000 1.902 61 A HA 0.280 4.600 4.320 0.000 0.000 0.217 61 A C 2.827 180.571 177.584 0.266 0.000 1.181 61 A CA 2.225 54.388 52.037 0.210 0.000 0.623 61 A CB -0.828 18.394 19.000 0.370 0.000 0.818 61 A HN 0.764 nan 8.150 nan 0.000 0.443 62 A N -0.062 122.868 122.820 0.183 0.000 1.865 62 A HA -0.204 4.116 4.320 0.000 0.000 0.217 62 A C 2.259 179.759 177.584 -0.140 0.000 1.191 62 A CA 1.741 53.812 52.037 0.057 0.000 0.623 62 A CB -0.510 18.499 19.000 0.014 0.000 0.826 62 A HN 0.544 nan 8.150 nan 0.000 0.444 63 R N -0.969 119.490 120.500 -0.068 0.000 2.092 63 R HA -0.071 4.269 4.340 0.000 0.000 0.231 63 R C 2.388 178.653 176.300 -0.058 0.000 1.119 63 R CA 0.980 57.055 56.100 -0.043 0.000 0.970 63 R CB -0.642 29.705 30.300 0.077 0.000 0.864 63 R HN 0.553 nan 8.270 nan 0.000 0.440 64 G N 0.659 109.457 108.800 -0.003 0.000 2.469 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 64 G C 1.318 176.225 174.900 0.012 0.000 1.150 64 G CA 1.327 46.449 45.100 0.036 0.000 0.763 64 G HN 0.357 nan 8.290 nan 0.000 0.561 65 V N -2.510 117.335 119.914 -0.114 0.000 3.647 65 V HA 0.587 4.707 4.120 0.000 0.000 0.279 65 V C 1.601 177.485 176.094 -0.350 0.000 1.314 65 V CA 0.608 62.790 62.300 -0.197 0.000 1.125 65 V CB -0.398 31.234 31.823 -0.319 0.000 0.907 65 V HN 1.263 nan 8.190 nan 0.000 0.434 66 G N 0.138 108.571 108.800 -0.612 0.000 2.141 66 G HA2 -0.122 3.838 3.960 0.000 0.000 0.242 66 G HA3 -0.122 3.838 3.960 0.000 0.000 0.242 66 G C 0.452 174.629 174.900 -1.205 0.000 0.982 66 G CA 0.113 44.459 45.100 -1.258 0.000 0.662 66 G HN 1.784 nan 8.290 nan 0.000 0.527 67 A N 0.122 122.438 122.820 -0.839 0.000 3.063 67 A HA 0.692 5.012 4.320 0.000 0.000 0.263 67 A C 1.152 178.525 177.584 -0.353 0.000 1.736 67 A CA 0.164 51.889 52.037 -0.521 0.000 1.408 67 A CB -0.603 18.139 19.000 -0.429 0.000 1.108 67 A HN 0.408 nan 8.150 nan 0.000 0.621 68 F N 0.505 120.350 119.950 -0.174 0.000 2.186 68 F HA -0.134 4.394 4.527 0.000 0.000 0.299 68 F C 2.201 177.939 175.800 -0.104 0.000 1.090 68 F CA 1.600 59.511 58.000 -0.148 0.000 1.307 68 F CB -0.625 38.271 39.000 -0.173 0.000 1.019 68 F HN 0.530 nan 8.300 nan 0.000 0.489 69 N N 0.733 119.475 118.700 0.071 0.000 2.120 69 N HA -0.182 4.559 4.740 0.000 0.000 0.188 69 N C 1.846 177.361 175.510 0.008 0.000 1.024 69 N CA 0.963 54.030 53.050 0.028 0.000 0.852 69 N CB -0.411 38.081 38.487 0.009 0.000 1.003 69 N HN 0.177 nan 8.380 nan 0.000 0.424 70 L N 0.293 121.509 121.223 -0.011 0.000 2.042 70 L HA 0.036 4.376 4.340 0.000 0.000 0.210 70 L C 2.055 178.916 176.870 -0.014 0.000 1.076 70 L CA 2.193 57.029 54.840 -0.007 0.000 0.749 70 L CB -1.277 40.788 42.059 0.010 0.000 0.893 70 L HN 0.251 nan 8.230 nan 0.000 0.432 71 G N -1.184 107.611 108.800 -0.009 0.000 2.442 71 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 71 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 71 G C 1.441 176.341 174.900 -0.000 0.000 1.141 71 G CA 0.680 45.776 45.100 -0.006 0.000 0.763 71 G HN 0.424 nan 8.290 nan 0.000 0.554 72 E N 0.343 120.550 120.200 0.013 0.000 2.072 72 E HA -0.049 4.301 4.350 0.000 0.000 0.191 72 E C 2.902 179.502 176.600 -0.000 0.000 0.985 72 E CA 0.527 56.930 56.400 0.005 0.000 0.801 72 E CB -0.622 29.082 29.700 0.007 0.000 0.750 72 E HN 0.302 nan 8.360 nan 0.000 0.452 73 V N 0.896 120.808 119.914 -0.002 0.000 2.295 73 V HA -0.304 3.817 4.120 0.000 0.000 0.246 73 V C 2.577 178.668 176.094 -0.004 0.000 1.049 73 V CA 1.674 63.971 62.300 -0.004 0.000 1.024 73 V CB -0.647 31.172 31.823 -0.005 0.000 0.648 73 V HN 0.293 nan 8.190 nan 0.000 0.447 74 C N -0.363 118.928 119.300 -0.015 0.000 2.413 74 C HA -0.198 4.262 4.460 0.000 0.000 0.277 74 C C 2.778 177.772 174.990 0.007 0.000 1.228 74 C CA 1.475 60.484 59.018 -0.016 0.000 1.731 74 C CB -0.934 26.771 27.740 -0.058 0.000 2.042 74 C HN 0.695 nan 8.230 nan 0.000 0.468 75 E N 0.509 120.709 120.200 0.001 0.000 2.070 75 E HA -0.253 4.097 4.350 0.000 0.000 0.197 75 E C 2.344 178.956 176.600 0.020 0.000 1.004 75 E CA 1.343 57.750 56.400 0.011 0.000 0.805 75 E CB -0.127 29.576 29.700 0.004 0.000 0.744 75 E HN 0.551 nan 8.360 nan 0.000 0.451 76 R N -0.148 120.360 120.500 0.014 0.000 2.091 76 R HA -0.162 4.178 4.340 0.000 0.000 0.238 76 R C 2.715 179.033 176.300 0.030 0.000 1.136 76 R CA 1.378 57.488 56.100 0.017 0.000 0.959 76 R CB -0.738 29.567 30.300 0.009 0.000 0.856 76 R HN 0.350 nan 8.270 nan 0.000 0.437 77 C N 1.236 120.559 119.300 0.037 0.000 2.429 77 C HA -0.096 4.365 4.460 0.000 0.000 0.277 77 C C 2.159 177.215 174.990 0.111 0.000 1.262 77 C CA 1.017 60.074 59.018 0.065 0.000 1.733 77 C CB -0.696 27.083 27.740 0.065 0.000 2.010 77 C HN 0.483 nan 8.230 nan 0.000 0.483 78 E N 0.315 120.571 120.200 0.094 0.000 2.204 78 E HA -0.125 4.225 4.350 0.000 0.000 0.195 78 E C 2.040 178.681 176.600 0.067 0.000 0.990 78 E CA 1.267 57.720 56.400 0.088 0.000 0.821 78 E CB -0.188 29.548 29.700 0.059 0.000 0.750 78 E HN 0.770 nan 8.360 nan 0.000 0.477 79 A N 0.209 123.061 122.820 0.052 0.000 2.251 79 A HA 0.304 4.624 4.320 0.000 0.000 0.209 79 A C 1.531 179.140 177.584 0.042 0.000 1.187 79 A CA 0.594 52.654 52.037 0.038 0.000 0.823 79 A CB -0.173 18.842 19.000 0.025 0.000 0.846 79 A HN 0.277 nan 8.150 nan 0.000 0.486 80 G N -0.692 108.144 108.800 0.059 0.000 2.198 80 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 80 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 80 G C 0.347 175.265 174.900 0.030 0.000 1.025 80 G CA 0.641 45.772 45.100 0.052 0.000 0.769 80 G HN 0.614 nan 8.290 nan 0.000 0.507 81 Q N -1.201 118.614 119.800 0.025 0.000 2.164 81 Q HA 0.253 4.593 4.340 0.000 0.000 0.226 81 Q C 0.393 176.396 176.000 0.006 0.000 0.813 81 Q CA -0.033 55.777 55.803 0.012 0.000 0.978 81 Q CB 1.092 29.837 28.738 0.011 0.000 1.149 81 Q HN 0.507 nan 8.270 nan 0.000 0.489 82 E N 0.566 120.769 120.200 0.006 0.000 2.429 82 E HA 0.323 4.673 4.350 0.000 0.000 0.276 82 E C -1.068 175.519 176.600 -0.023 0.000 0.953 82 E CA -0.268 56.127 56.400 -0.007 0.000 0.787 82 E CB 2.252 31.950 29.700 -0.003 0.000 1.307 82 E HN 0.106 nan 8.360 nan 0.000 0.458 83 S N 0.179 115.854 115.700 -0.041 0.000 2.687 83 S HA 0.375 4.845 4.470 0.000 0.000 0.283 83 S C 1.400 175.942 174.600 -0.096 0.000 1.170 83 S CA -0.629 57.523 58.200 -0.080 0.000 1.008 83 S CB 0.766 63.920 63.200 -0.076 0.000 1.026 83 S HN 0.537 nan 8.310 nan 0.000 0.541 84 L N 0.696 121.818 121.223 -0.168 0.000 2.083 84 L HA -0.080 4.260 4.340 0.000 0.000 0.209 84 L C 3.006 179.817 176.870 -0.098 0.000 1.083 84 L CA 1.533 56.275 54.840 -0.164 0.000 0.752 84 L CB -0.471 41.412 42.059 -0.294 0.000 0.899 84 L HN 0.848 nan 8.230 nan 0.000 0.433 85 E N 0.581 120.728 120.200 -0.089 0.000 2.110 85 E HA -0.198 4.152 4.350 0.000 0.000 0.193 85 E C 2.083 178.662 176.600 -0.035 0.000 0.988 85 E CA 1.451 57.819 56.400 -0.054 0.000 0.804 85 E CB -0.112 29.558 29.700 -0.051 0.000 0.745 85 E HN 0.477 nan 8.360 nan 0.000 0.458 86 G N 0.728 109.506 108.800 -0.036 0.000 2.422 86 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 86 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 86 G C 1.798 176.689 174.900 -0.017 0.000 1.146 86 G CA 1.010 46.096 45.100 -0.022 0.000 0.769 86 G HN 0.239 nan 8.290 nan 0.000 0.547 87 V N 0.742 120.641 119.914 -0.025 0.000 2.295 87 V HA -0.174 3.946 4.120 0.000 0.000 0.246 87 V C 2.923 179.012 176.094 -0.009 0.000 1.049 87 V CA 1.990 64.277 62.300 -0.021 0.000 1.024 87 V CB -0.486 31.318 31.823 -0.031 0.000 0.648 87 V HN 0.325 nan 8.190 nan 0.000 0.447 88 R N -0.282 120.213 120.500 -0.008 0.000 2.096 88 R HA -0.145 4.195 4.340 0.000 0.000 0.235 88 R C 2.386 178.701 176.300 0.025 0.000 1.127 88 R CA 1.905 58.013 56.100 0.013 0.000 0.968 88 R CB -0.760 29.544 30.300 0.006 0.000 0.861 88 R HN 0.499 nan 8.270 nan 0.000 0.440 89 T N 0.934 115.496 114.554 0.013 0.000 2.708 89 T HA -0.118 4.232 4.350 0.000 0.000 0.266 89 T C 1.966 176.683 174.700 0.029 0.000 1.037 89 T CA 1.450 63.561 62.100 0.018 0.000 1.146 89 T CB -0.212 68.661 68.868 0.008 0.000 0.865 89 T HN 0.385 nan 8.240 nan 0.000 0.435 90 A N 1.205 124.039 122.820 0.024 0.000 1.933 90 A HA -0.001 4.319 4.320 0.000 0.000 0.218 90 A C 2.227 179.847 177.584 0.062 0.000 1.175 90 A CA 1.189 53.244 52.037 0.030 0.000 0.628 90 A CB -0.766 18.243 19.000 0.015 0.000 0.814 90 A HN 0.396 nan 8.150 nan 0.000 0.444 91 L N 0.176 121.444 121.223 0.075 0.000 2.046 91 L HA -0.155 4.186 4.340 0.000 0.000 0.208 91 L C 1.600 178.564 176.870 0.157 0.000 1.077 91 L CA 2.445 57.371 54.840 0.144 0.000 0.747 91 L CB -0.748 41.388 42.059 0.127 0.000 0.896 91 L HN 0.326 nan 8.230 nan 0.000 0.432 92 D N -0.148 120.314 120.400 0.104 0.000 2.149 92 D HA -0.163 4.477 4.640 0.000 0.000 0.198 92 D C 2.172 178.526 176.300 0.090 0.000 0.990 92 D CA 1.508 55.564 54.000 0.093 0.000 0.839 92 D CB -0.122 40.716 40.800 0.063 0.000 0.948 92 D HN 0.510 nan 8.370 nan 0.000 0.460 93 A N 0.972 123.836 122.820 0.073 0.000 1.898 93 A HA -0.006 4.314 4.320 0.000 0.000 0.216 93 A C 2.325 179.948 177.584 0.064 0.000 1.181 93 A CA 2.051 54.123 52.037 0.058 0.000 0.620 93 A CB -0.651 18.371 19.000 0.036 0.000 0.819 93 A HN 0.229 nan 8.150 nan 0.000 0.442 94 A N -0.073 122.793 122.820 0.078 0.000 1.877 94 A HA -0.074 4.246 4.320 0.000 0.000 0.216 94 A C 2.163 179.819 177.584 0.121 0.000 1.186 94 A CA 1.530 53.600 52.037 0.055 0.000 0.620 94 A CB -0.681 18.361 19.000 0.070 0.000 0.822 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 L N -1.165 120.185 121.223 0.211 0.000 2.042 95 L HA -0.205 4.135 4.340 0.000 0.000 0.210 95 L C 2.569 179.529 176.870 0.149 0.000 1.076 95 L CA 1.280 56.248 54.840 0.213 0.000 0.749 95 L CB -0.538 41.638 42.059 0.196 0.000 0.893 95 L HN 0.460 nan 8.230 nan 0.000 0.432 96 L N -0.115 121.178 121.223 0.116 0.000 2.056 96 L HA -0.203 4.138 4.340 0.000 0.000 0.207 96 L C 1.981 178.920 176.870 0.114 0.000 1.078 96 L CA 1.837 56.734 54.840 0.095 0.000 0.749 96 L CB -0.650 41.452 42.059 0.071 0.000 0.901 96 L HN 0.144 nan 8.230 nan 0.000 0.433 97 D N -0.478 120.000 120.400 0.129 0.000 2.123 97 D HA -0.197 4.443 4.640 0.000 0.000 0.196 97 D C 2.254 178.741 176.300 0.312 0.000 0.992 97 D CA 1.599 55.721 54.000 0.203 0.000 0.833 97 D CB -0.097 40.798 40.800 0.160 0.000 0.954 97 D HN 0.445 nan 8.370 nan 0.000 0.455 98 I N 0.322 121.060 120.570 0.281 0.000 2.286 98 I HA -0.262 3.909 4.170 0.000 0.000 0.248 98 I C 2.387 178.630 176.117 0.211 0.000 1.115 98 I CA 0.978 62.455 61.300 0.295 0.000 1.392 98 I CB -0.225 37.907 38.000 0.221 0.000 1.065 98 I HN -0.022 nan 8.210 nan 0.000 0.418 99 A N 0.829 123.742 122.820 0.156 0.000 1.877 99 A HA -0.172 4.148 4.320 0.000 0.000 0.216 99 A C 2.560 180.196 177.584 0.087 0.000 1.186 99 A CA 1.879 53.980 52.037 0.107 0.000 0.620 99 A CB -0.867 18.183 19.000 0.083 0.000 0.822 99 A HN 0.423 nan 8.150 nan 0.000 0.443 100 A N -1.840 121.034 122.820 0.090 0.000 1.933 100 A HA -0.141 4.179 4.320 0.000 0.000 0.218 100 A C 2.087 179.703 177.584 0.054 0.000 1.175 100 A CA 1.620 53.689 52.037 0.053 0.000 0.628 100 A CB -0.779 18.254 19.000 0.054 0.000 0.814 100 A HN 0.691 nan 8.150 nan 0.000 0.444 101 Y N 0.747 120.962 120.300 -0.141 0.000 2.483 101 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 101 Y C 2.456 178.253 175.900 -0.171 0.000 1.143 101 Y CA 0.402 58.311 58.100 -0.318 0.000 1.289 101 Y CB -0.410 37.647 38.460 -0.672 0.000 0.983 101 Y HN 0.337 nan 8.280 nan 0.000 0.556 102 A N -0.720 122.086 122.820 -0.023 0.000 1.978 102 A HA -0.283 4.038 4.320 0.000 0.000 0.220 102 A C 1.973 179.502 177.584 -0.091 0.000 1.170 102 A CA 1.911 53.910 52.037 -0.064 0.000 0.636 102 A CB -1.144 17.859 19.000 0.006 0.000 0.810 102 A HN 0.691 nan 8.150 nan 0.000 0.448 103 H N -0.073 118.904 119.070 -0.156 0.000 2.265 103 H HA -0.205 4.351 4.556 0.000 0.000 0.293 103 H C 2.031 177.232 175.328 -0.213 0.000 1.089 103 H CA 2.366 58.326 56.048 -0.147 0.000 1.244 103 H CB -0.148 29.546 29.762 -0.113 0.000 1.355 103 H HN 0.480 nan 8.280 nan 0.000 0.485 104 E N 0.264 120.277 120.200 -0.313 0.000 2.110 104 E HA -0.156 4.194 4.350 0.000 0.000 0.193 104 E C 2.334 178.648 176.600 -0.475 0.000 0.988 104 E CA 1.471 57.593 56.400 -0.463 0.000 0.804 104 E CB -0.139 29.204 29.700 -0.596 0.000 0.745 104 E HN 0.690 nan 8.360 nan 0.000 0.458 105 Q N -0.458 119.034 119.800 -0.513 0.000 2.124 105 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 105 Q C 2.180 178.051 176.000 -0.215 0.000 0.977 105 Q CA 1.468 57.054 55.803 -0.362 0.000 0.850 105 Q CB -0.226 28.336 28.738 -0.294 0.000 0.901 105 Q HN 0.379 nan 8.270 nan 0.000 0.429 106 A N 0.829 123.533 122.820 -0.194 0.000 1.902 106 A HA -0.178 4.142 4.320 0.000 0.000 0.217 106 A C 2.033 179.529 177.584 -0.146 0.000 1.181 106 A CA 1.080 53.034 52.037 -0.138 0.000 0.623 106 A CB -0.632 18.300 19.000 -0.115 0.000 0.818 106 A HN 0.332 nan 8.150 nan 0.000 0.443 107 L N 0.984 122.082 121.223 -0.209 0.000 1.989 107 L HA -0.215 4.125 4.340 0.000 0.000 0.211 107 L C 2.704 179.495 176.870 -0.131 0.000 1.071 107 L CA 2.746 57.472 54.840 -0.190 0.000 0.749 107 L CB -0.647 41.255 42.059 -0.260 0.000 0.890 107 L HN 0.611 nan 8.230 nan 0.000 0.431 108 R N -0.857 119.559 120.500 -0.141 0.000 2.148 108 R HA -0.058 4.282 4.340 0.000 0.000 0.223 108 R C 2.136 178.417 176.300 -0.030 0.000 1.088 108 R CA 1.251 57.309 56.100 -0.069 0.000 0.985 108 R CB -1.086 29.180 30.300 -0.057 0.000 0.880 108 R HN 0.562 nan 8.270 nan 0.000 0.451 109 S N 1.756 117.427 115.700 -0.048 0.000 2.370 109 S HA -0.150 4.320 4.470 0.000 0.000 0.226 109 S C 2.076 176.661 174.600 -0.026 0.000 1.033 109 S CA 1.066 59.250 58.200 -0.026 0.000 1.011 109 S CB -0.561 62.618 63.200 -0.035 0.000 0.852 109 S HN 0.365 nan 8.310 nan 0.000 0.457 110 L N 0.819 122.018 121.223 -0.041 0.000 2.201 110 L HA 0.024 4.364 4.340 0.000 0.000 0.212 110 L C 2.613 179.467 176.870 -0.026 0.000 1.105 110 L CA 1.176 55.995 54.840 -0.035 0.000 0.775 110 L CB -0.266 41.765 42.059 -0.046 0.000 0.913 110 L HN 0.342 nan 8.230 nan 0.000 0.440 111 K N -0.208 120.177 120.400 -0.025 0.000 2.288 111 K HA 0.091 4.411 4.320 0.000 0.000 0.201 111 K C 1.039 177.637 176.600 -0.004 0.000 1.048 111 K CA 0.464 56.743 56.287 -0.014 0.000 0.956 111 K CB -0.091 32.404 32.500 -0.010 0.000 0.746 111 K HN 0.371 nan 8.250 nan 0.000 0.461 112 G N 0.000 108.799 108.800 -0.001 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.101 45.100 0.001 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925