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 2rac_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.249 176.300 -0.085 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 2 K N -0.127 120.200 120.400 -0.121 0.000 2.367 2 K HA 0.661 4.956 4.320 -0.042 0.000 0.194 2 K C -0.228 176.207 176.600 -0.274 0.000 1.027 2 K CA 0.160 56.368 56.287 -0.133 0.000 1.075 2 K CB 1.294 33.742 32.500 -0.086 0.000 0.845 2 K HN 0.253 nan 8.250 nan 0.000 0.529 3 A N 1.385 123.990 122.820 -0.358 0.000 2.515 3 A HA 0.478 4.772 4.320 -0.042 0.000 0.298 3 A C -0.415 176.963 177.584 -0.343 0.000 1.059 3 A CA -0.678 51.057 52.037 -0.504 0.000 0.698 3 A CB 1.331 19.816 19.000 -0.858 0.000 1.289 3 A HN 0.102 nan 8.150 nan 0.000 0.404 4 T N -0.920 113.447 114.554 -0.312 0.000 2.918 4 T HA 0.741 5.066 4.350 -0.042 0.000 0.286 4 T C -0.446 174.109 174.700 -0.242 0.000 1.026 4 T CA -0.487 61.480 62.100 -0.222 0.000 1.031 4 T CB 0.874 69.647 68.868 -0.157 0.000 1.046 4 T HN 0.448 nan 8.240 nan 0.000 0.479 5 I N 3.600 124.062 120.570 -0.179 0.000 2.371 5 I HA 0.273 4.418 4.170 -0.042 0.000 0.282 5 I C -1.573 174.467 176.117 -0.128 0.000 1.031 5 I CA -2.377 58.819 61.300 -0.174 0.000 1.180 5 I CB 1.714 39.659 38.000 -0.092 0.000 1.336 5 I HN 0.536 nan 8.210 nan 0.000 0.467 6 P HA -0.124 nan 4.420 nan 0.000 0.215 6 P C 0.395 177.643 177.300 -0.086 0.000 1.153 6 P CA 1.061 64.089 63.100 -0.120 0.000 0.853 6 P CB 0.282 31.897 31.700 -0.141 0.000 0.788 7 S N -0.983 114.695 115.700 -0.036 0.000 2.672 7 S HA 0.175 4.619 4.470 -0.042 0.000 0.291 7 S C 0.800 175.510 174.600 0.184 0.000 1.145 7 S CA -0.622 57.615 58.200 0.062 0.000 1.013 7 S CB 0.689 63.955 63.200 0.110 0.000 1.017 7 S HN -0.133 nan 8.310 nan 0.000 0.487 8 E N 1.952 122.241 120.200 0.149 0.000 2.204 8 E HA -0.032 4.293 4.350 -0.042 0.000 0.194 8 E C 0.925 177.659 176.600 0.222 0.000 0.989 8 E CA 0.717 57.228 56.400 0.186 0.000 0.824 8 E CB -0.017 29.735 29.700 0.086 0.000 0.756 8 E HN 0.694 nan 8.360 nan 0.000 0.477 9 S N 0.718 116.543 115.700 0.208 0.000 2.638 9 S HA 0.540 4.984 4.470 -0.042 0.000 0.298 9 S C -2.746 172.028 174.600 0.290 0.000 1.111 9 S CA -1.849 56.457 58.200 0.176 0.000 1.027 9 S CB 2.123 65.390 63.200 0.111 0.000 1.064 9 S HN -0.276 nan 8.310 nan 0.000 0.525 10 P HA 0.373 nan 4.420 nan 0.000 0.270 10 P C -0.778 176.642 177.300 0.201 0.000 1.223 10 P CA -0.299 62.876 63.100 0.125 0.000 0.785 10 P CB 0.052 31.753 31.700 0.001 0.000 0.923 11 F N -1.580 118.436 119.950 0.109 0.000 2.675 11 F HA 0.827 5.330 4.527 -0.040 0.000 0.324 11 F C -0.553 175.290 175.800 0.071 0.000 1.106 11 F CA -2.138 55.907 58.000 0.074 0.000 0.970 11 F CB 0.299 39.336 39.000 0.061 0.000 1.385 11 F HN 0.291 nan 8.300 nan 0.000 0.489 12 A N 0.547 123.514 122.820 0.244 0.000 2.462 12 A HA 0.551 4.845 4.320 -0.042 0.000 0.243 12 A C 1.252 178.910 177.584 0.123 0.000 1.076 12 A CA 0.028 52.141 52.037 0.127 0.000 0.773 12 A CB 0.001 19.076 19.000 0.125 0.000 1.010 12 A HN 1.490 nan 8.150 nan 0.000 0.493 13 A N 2.334 125.182 122.820 0.048 0.000 1.978 13 A HA 0.084 4.379 4.320 -0.042 0.000 0.220 13 A C 2.226 179.866 177.584 0.094 0.000 1.170 13 A CA 2.236 54.304 52.037 0.052 0.000 0.636 13 A CB -0.829 18.192 19.000 0.034 0.000 0.810 13 A HN 1.757 nan 8.150 nan 0.000 0.448 14 A N -0.428 122.447 122.820 0.091 0.000 2.121 14 A HA -0.071 4.223 4.320 -0.042 0.000 0.218 14 A C 1.565 179.212 177.584 0.105 0.000 1.154 14 A CA 1.337 53.424 52.037 0.083 0.000 0.679 14 A CB -0.337 18.702 19.000 0.065 0.000 0.795 14 A HN 0.657 nan 8.150 nan 0.000 0.458 15 E N -0.422 119.878 120.200 0.168 0.000 2.465 15 E HA 0.196 4.521 4.350 -0.042 0.000 0.195 15 E C -0.569 176.152 176.600 0.201 0.000 1.028 15 E CA -0.437 56.063 56.400 0.166 0.000 0.899 15 E CB 0.511 30.325 29.700 0.190 0.000 1.032 15 E HN 0.288 nan 8.360 nan 0.000 0.468 16 V N 2.296 122.354 119.914 0.241 0.000 2.655 16 V HA 0.061 4.156 4.120 -0.042 0.000 0.300 16 V C 0.697 176.858 176.094 0.110 0.000 1.044 16 V CA -0.154 62.294 62.300 0.248 0.000 1.095 16 V CB 0.761 32.694 31.823 0.184 0.000 0.952 16 V HN 0.257 nan 8.190 nan 0.000 0.485 17 A N 4.467 127.333 122.820 0.076 0.000 2.483 17 A HA 0.204 4.499 4.320 -0.042 0.000 0.238 17 A C 0.143 177.739 177.584 0.019 0.000 1.070 17 A CA -0.435 51.613 52.037 0.018 0.000 0.770 17 A CB -0.122 18.872 19.000 -0.009 0.000 1.008 17 A HN 0.872 nan 8.150 nan 0.000 0.497 18 D N 0.616 121.020 120.400 0.007 0.000 2.414 18 D HA 0.412 5.027 4.640 -0.042 0.000 0.242 18 D C 1.284 177.584 176.300 -0.000 0.000 1.129 18 D CA 1.651 55.654 54.000 0.005 0.000 0.885 18 D CB 0.565 41.366 40.800 0.001 0.000 1.198 18 D HN 1.120 nan 8.370 nan 0.000 0.437 19 G N 0.742 109.542 108.800 0.000 0.000 2.153 19 G HA2 -0.145 3.790 3.960 -0.042 0.000 0.252 19 G HA3 -0.145 3.790 3.960 -0.042 0.000 0.252 19 G C 0.383 175.280 174.900 -0.005 0.000 0.994 19 G CA 0.198 45.296 45.100 -0.003 0.000 0.698 19 G HN 0.804 nan 8.290 nan 0.000 0.521 20 A N -0.097 122.722 122.820 -0.001 0.000 2.366 20 A HA 0.713 5.007 4.320 -0.042 0.000 0.272 20 A C 0.495 178.066 177.584 -0.022 0.000 1.135 20 A CA -0.318 51.716 52.037 -0.005 0.000 0.804 20 A CB 0.381 19.392 19.000 0.018 0.000 1.064 20 A HN 0.729 nan 8.150 nan 0.000 0.499 21 I N 3.620 124.163 120.570 -0.046 0.000 2.281 21 I HA 0.156 4.300 4.170 -0.042 0.000 0.293 21 I C -0.451 175.590 176.117 -0.126 0.000 1.085 21 I CA -0.162 61.094 61.300 -0.073 0.000 1.257 21 I CB 0.869 38.821 38.000 -0.079 0.000 1.430 21 I HN 0.271 nan 8.210 nan 0.000 0.489 22 V N 7.692 127.549 119.914 -0.095 0.000 2.439 22 V HA 0.283 4.378 4.120 -0.042 0.000 0.282 22 V C 0.151 176.169 176.094 -0.127 0.000 1.039 22 V CA -0.592 61.644 62.300 -0.107 0.000 0.913 22 V CB 1.907 33.710 31.823 -0.034 0.000 0.983 22 V HN 0.333 nan 8.190 nan 0.000 0.460 23 V N 4.469 124.261 119.914 -0.203 0.000 2.357 23 V HA 0.354 4.448 4.120 -0.042 0.000 0.284 23 V C -0.174 175.958 176.094 0.063 0.000 1.018 23 V CA -0.780 61.456 62.300 -0.107 0.000 0.841 23 V CB 1.462 33.120 31.823 -0.275 0.000 0.991 23 V HN 0.802 nan 8.190 nan 0.000 0.437 24 D N 4.462 124.918 120.400 0.094 0.000 2.345 24 D HA 0.429 5.043 4.640 -0.042 0.000 0.247 24 D C -0.175 176.224 176.300 0.165 0.000 1.108 24 D CA 0.166 54.236 54.000 0.117 0.000 0.894 24 D CB 1.989 42.833 40.800 0.073 0.000 1.203 24 D HN 0.357 nan 8.370 nan 0.000 0.430 25 I N 1.352 122.002 120.570 0.134 0.000 2.355 25 I HA 0.559 4.703 4.170 -0.042 0.000 0.288 25 I C -0.087 176.007 176.117 -0.040 0.000 0.999 25 I CA -0.501 60.811 61.300 0.020 0.000 1.163 25 I CB 1.480 39.446 38.000 -0.057 0.000 1.316 25 I HN 0.256 nan 8.210 nan 0.000 0.454 26 A N 4.762 127.542 122.820 -0.067 0.000 2.589 26 A HA 0.633 4.928 4.320 -0.042 0.000 0.296 26 A C -0.155 177.408 177.584 -0.036 0.000 1.062 26 A CA -0.758 51.264 52.037 -0.024 0.000 0.686 26 A CB 1.192 20.200 19.000 0.013 0.000 1.282 26 A HN 0.734 nan 8.150 nan 0.000 0.404 27 K N 1.942 122.338 120.400 -0.007 0.000 3.117 27 K HA -0.155 4.140 4.320 -0.042 0.000 0.269 27 K C 0.206 176.798 176.600 -0.014 0.000 1.098 27 K CA 0.753 57.038 56.287 -0.003 0.000 0.785 27 K CB -1.431 31.069 32.500 0.000 0.000 1.242 27 K HN 1.134 nan 8.250 nan 0.000 0.491 28 M N -1.831 117.750 119.600 -0.032 0.000 2.393 28 M HA -0.242 4.213 4.480 -0.042 0.000 0.201 28 M C -0.006 176.228 176.300 -0.110 0.000 0.403 28 M CA 1.950 57.222 55.300 -0.045 0.000 0.471 28 M CB -2.193 30.461 32.600 0.090 0.000 1.669 28 M HN 0.573 nan 8.290 nan 0.000 0.864 29 K N -1.601 118.674 120.400 -0.209 0.000 2.532 29 K HA 0.595 4.889 4.320 -0.042 0.000 0.265 29 K C -1.194 175.268 176.600 -0.230 0.000 0.948 29 K CA -0.948 55.217 56.287 -0.203 0.000 0.842 29 K CB 1.462 33.944 32.500 -0.029 0.000 1.392 29 K HN -0.087 nan 8.250 nan 0.000 0.436 30 Y N 1.975 122.288 120.300 0.023 0.000 2.436 30 Y HA 0.070 4.599 4.550 -0.036 0.000 0.336 30 Y C 1.338 177.290 175.900 0.088 0.000 1.049 30 Y CA -0.094 58.070 58.100 0.107 0.000 1.294 30 Y CB 0.918 39.505 38.460 0.211 0.000 1.179 30 Y HN 0.710 nan 8.280 nan 0.000 0.520 31 E N 1.438 121.770 120.200 0.219 0.000 2.204 31 E HA -0.081 4.243 4.350 -0.042 0.000 0.194 31 E C -0.084 176.591 176.600 0.125 0.000 0.989 31 E CA 1.035 57.513 56.400 0.130 0.000 0.824 31 E CB 0.176 29.931 29.700 0.092 0.000 0.756 31 E HN 0.525 nan 8.360 nan 0.000 0.477 32 T N 2.257 116.904 114.554 0.155 0.000 3.155 32 T HA 0.141 4.466 4.350 -0.042 0.000 0.384 32 T C -1.966 172.826 174.700 0.154 0.000 1.351 32 T CA -1.239 60.934 62.100 0.121 0.000 1.198 32 T CB 1.541 70.456 68.868 0.078 0.000 1.106 32 T HN 0.043 nan 8.240 nan 0.000 0.564 33 P HA 0.036 nan 4.420 nan 0.000 0.229 33 P C 0.206 177.540 177.300 0.058 0.000 1.160 33 P CA 0.619 63.785 63.100 0.110 0.000 0.777 33 P CB 0.747 32.503 31.700 0.093 0.000 0.814 34 E N 0.264 120.510 120.200 0.077 0.000 2.235 34 E HA 0.400 4.724 4.350 -0.042 0.000 0.252 34 E C -1.642 175.018 176.600 0.101 0.000 0.886 34 E CA -0.898 55.541 56.400 0.066 0.000 0.767 34 E CB 0.901 30.652 29.700 0.085 0.000 1.205 34 E HN -0.119 nan 8.360 nan 0.000 0.421 35 L N 5.058 126.304 121.223 0.037 0.000 2.322 35 L HA 0.399 4.714 4.340 -0.042 0.000 0.281 35 L C -1.325 175.504 176.870 -0.069 0.000 1.014 35 L CA -0.467 54.395 54.840 0.037 0.000 0.815 35 L CB 1.316 43.373 42.059 -0.004 0.000 1.247 35 L HN 0.574 nan 8.230 nan 0.000 0.421 36 H N 5.202 124.255 119.070 -0.029 0.000 2.541 36 H HA 0.615 5.145 4.556 -0.044 0.000 0.316 36 H C -0.514 174.788 175.328 -0.044 0.000 1.043 36 H CA -0.466 55.561 56.048 -0.035 0.000 1.232 36 H CB 1.667 31.416 29.762 -0.022 0.000 1.406 36 H HN 0.594 nan 8.280 nan 0.000 0.469 37 V N 0.601 120.517 119.914 0.003 0.000 3.164 37 V HA 0.580 4.675 4.120 -0.042 0.000 0.313 37 V C -0.377 175.725 176.094 0.015 0.000 1.188 37 V CA -1.210 61.088 62.300 -0.003 0.000 1.058 37 V CB 2.448 34.243 31.823 -0.048 0.000 1.110 37 V HN 0.527 nan 8.190 nan 0.000 0.453 38 K N 0.508 120.923 120.400 0.026 0.000 2.118 38 K HA 0.684 4.979 4.320 -0.042 0.000 0.254 38 K C -0.884 175.750 176.600 0.055 0.000 0.961 38 K CA -0.871 55.439 56.287 0.037 0.000 0.876 38 K CB 2.018 34.536 32.500 0.031 0.000 1.077 38 K HN 0.558 nan 8.250 nan 0.000 0.440 39 V N 2.125 122.076 119.914 0.063 0.000 2.584 39 V HA 0.005 4.099 4.120 -0.042 0.000 0.303 39 V C 1.404 177.536 176.094 0.062 0.000 1.035 39 V CA 1.942 64.290 62.300 0.078 0.000 1.172 39 V CB 0.037 31.899 31.823 0.066 0.000 0.896 39 V HN 1.148 nan 8.190 nan 0.000 0.486 40 G N 3.732 112.575 108.800 0.072 0.000 2.194 40 G HA2 -0.186 3.748 3.960 -0.042 0.000 0.236 40 G HA3 -0.186 3.748 3.960 -0.042 0.000 0.236 40 G C -0.048 174.878 174.900 0.043 0.000 0.987 40 G CA 0.035 45.160 45.100 0.041 0.000 0.635 40 G HN 0.673 nan 8.290 nan 0.000 0.520 41 D N 1.349 121.791 120.400 0.071 0.000 2.382 41 D HA 0.508 5.123 4.640 -0.042 0.000 0.245 41 D C 0.443 176.798 176.300 0.090 0.000 1.120 41 D CA 0.683 54.721 54.000 0.064 0.000 0.890 41 D CB 1.049 41.882 40.800 0.055 0.000 1.201 41 D HN 0.084 nan 8.370 nan 0.000 0.433 42 T N 1.451 116.027 114.554 0.037 0.000 2.749 42 T HA 0.371 4.696 4.350 -0.042 0.000 0.287 42 T C 0.071 174.772 174.700 0.001 0.000 0.970 42 T CA -0.620 61.490 62.100 0.017 0.000 0.980 42 T CB 1.029 69.884 68.868 -0.022 0.000 0.924 42 T HN -0.038 nan 8.240 nan 0.000 0.456 43 V N 3.917 123.835 119.914 0.006 0.000 2.472 43 V HA 0.515 4.609 4.120 -0.042 0.000 0.290 43 V C 0.343 176.286 176.094 -0.250 0.000 1.037 43 V CA -0.577 61.608 62.300 -0.191 0.000 0.908 43 V CB 1.788 33.431 31.823 -0.299 0.000 0.985 43 V HN 0.946 nan 8.190 nan 0.000 0.454 44 T N 4.342 118.720 114.554 -0.294 0.000 2.847 44 T HA 0.369 4.694 4.350 -0.042 0.000 0.291 44 T C -0.704 173.907 174.700 -0.149 0.000 0.998 44 T CA -0.298 61.747 62.100 -0.092 0.000 0.967 44 T CB 0.616 69.506 68.868 0.037 0.000 0.954 44 T HN 0.564 nan 8.240 nan 0.000 0.441 45 W N 3.834 125.173 121.300 0.065 0.000 2.315 45 W HA 0.542 5.174 4.660 -0.046 0.000 0.316 45 W C -0.266 176.282 176.519 0.049 0.000 1.211 45 W CA -0.884 56.512 57.345 0.085 0.000 1.201 45 W CB 0.693 30.230 29.460 0.128 0.000 1.184 45 W HN 0.409 nan 8.180 nan 0.000 0.544 46 I N 3.527 124.239 120.570 0.237 0.000 2.418 46 I HA 0.061 4.205 4.170 -0.042 0.000 0.287 46 I C 0.049 176.253 176.117 0.145 0.000 1.008 46 I CA -0.853 60.526 61.300 0.131 0.000 1.104 46 I CB 1.516 39.558 38.000 0.070 0.000 1.264 46 I HN 0.245 nan 8.210 nan 0.000 0.438 47 N N 5.960 124.736 118.700 0.127 0.000 2.430 47 N HA 0.168 4.883 4.740 -0.042 0.000 0.265 47 N C 0.506 176.075 175.510 0.098 0.000 1.100 47 N CA -0.029 53.102 53.050 0.136 0.000 0.961 47 N CB 0.878 39.462 38.487 0.161 0.000 1.075 47 N HN 0.388 nan 8.380 nan 0.000 0.478 48 R N 1.762 122.316 120.500 0.090 0.000 2.362 48 R HA 0.137 4.451 4.340 -0.042 0.000 0.227 48 R C -0.148 176.192 176.300 0.066 0.000 0.905 48 R CA 0.097 56.236 56.100 0.066 0.000 1.067 48 R CB -0.127 30.205 30.300 0.053 0.000 1.078 48 R HN 0.759 nan 8.270 nan 0.000 0.516 49 E N -1.567 118.689 120.200 0.094 0.000 2.378 49 E HA 0.606 4.931 4.350 -0.042 0.000 0.265 49 E C -0.026 176.613 176.600 0.065 0.000 0.932 49 E CA -0.588 55.860 56.400 0.081 0.000 0.795 49 E CB 1.163 30.922 29.700 0.098 0.000 1.296 49 E HN -0.184 nan 8.360 nan 0.000 0.438 50 A N 0.815 123.656 122.820 0.036 0.000 1.969 50 A HA -0.057 4.238 4.320 -0.042 0.000 0.218 50 A C 1.179 178.754 177.584 -0.016 0.000 1.169 50 A CA 0.918 52.963 52.037 0.012 0.000 0.635 50 A CB -0.427 18.579 19.000 0.009 0.000 0.810 50 A HN 0.591 nan 8.150 nan 0.000 0.445 51 M N 0.961 120.537 119.600 -0.039 0.000 2.219 51 M HA 0.290 4.744 4.480 -0.042 0.000 0.353 51 M C -2.653 173.485 176.300 -0.270 0.000 1.304 51 M CA -2.642 52.578 55.300 -0.134 0.000 1.115 51 M CB 0.356 32.854 32.600 -0.170 0.000 1.664 51 M HN -0.111 nan 8.290 nan 0.000 0.459 52 P HA 0.159 nan 4.420 nan 0.000 0.271 52 P C -1.289 175.788 177.300 -0.371 0.000 1.216 52 P CA 0.277 63.259 63.100 -0.197 0.000 0.776 52 P CB 0.459 32.093 31.700 -0.110 0.000 0.881 53 H N 1.580 120.656 119.070 0.010 0.000 2.894 53 H HA 0.470 4.999 4.556 -0.046 0.000 0.368 53 H C 0.100 175.406 175.328 -0.038 0.000 1.181 53 H CA -0.373 55.678 56.048 0.006 0.000 1.146 53 H CB 2.411 32.172 29.762 -0.003 0.000 1.839 53 H HN 0.508 nan 8.280 nan 0.000 0.557 54 N N -0.422 118.332 118.700 0.090 0.000 3.278 54 N HA 0.343 5.058 4.740 -0.042 0.000 0.307 54 N C -1.182 174.283 175.510 -0.075 0.000 1.551 54 N CA -0.594 52.419 53.050 -0.061 0.000 0.794 54 N CB 1.360 39.753 38.487 -0.156 0.000 1.770 54 N HN 0.335 nan 8.380 nan 0.000 0.612 55 V N -3.090 116.660 119.914 -0.273 0.000 2.680 55 V HA 0.652 4.747 4.120 -0.042 0.000 0.309 55 V C -0.928 175.009 176.094 -0.262 0.000 1.052 55 V CA -0.587 61.474 62.300 -0.398 0.000 0.908 55 V CB 1.270 32.477 31.823 -1.027 0.000 1.001 55 V HN 0.964 nan 8.190 nan 0.000 0.431 56 H N 3.698 122.479 119.070 -0.482 0.000 3.018 56 H HA 0.637 5.168 4.556 -0.042 0.000 0.334 56 H C -1.997 173.067 175.328 -0.440 0.000 0.983 56 H CA -0.823 54.976 56.048 -0.416 0.000 1.363 56 H CB 1.429 30.812 29.762 -0.632 0.000 1.668 56 H HN 0.683 nan 8.280 nan 0.000 0.513 57 F N 5.415 125.490 119.950 0.208 0.000 2.427 57 F HA 0.228 4.732 4.527 -0.038 0.000 0.346 57 F C 0.451 176.403 175.800 0.253 0.000 1.120 57 F CA -0.798 57.322 58.000 0.201 0.000 1.033 57 F CB 1.243 40.337 39.000 0.157 0.000 1.126 57 F HN 0.272 nan 8.300 nan 0.000 0.462 58 V N 1.076 121.186 119.914 0.325 0.000 3.319 58 V HA 0.713 4.808 4.120 -0.042 0.000 0.303 58 V C 0.601 176.833 176.094 0.231 0.000 1.094 58 V CA -1.243 61.212 62.300 0.259 0.000 1.106 58 V CB 0.404 32.322 31.823 0.157 0.000 1.099 58 V HN 0.936 nan 8.190 nan 0.000 0.476 59 A N 1.671 124.596 122.820 0.176 0.000 2.540 59 A HA 0.490 4.785 4.320 -0.042 0.000 0.239 59 A C 1.555 179.213 177.584 0.124 0.000 1.061 59 A CA 0.595 52.711 52.037 0.132 0.000 0.758 59 A CB -0.870 18.190 19.000 0.099 0.000 0.991 59 A HN 2.840 nan 8.150 nan 0.000 0.502 60 G N 0.670 109.537 108.800 0.112 0.000 2.176 60 G HA2 -0.221 3.714 3.960 -0.042 0.000 0.253 60 G HA3 -0.221 3.714 3.960 -0.042 0.000 0.253 60 G C 0.682 175.669 174.900 0.145 0.000 0.979 60 G CA 0.599 45.764 45.100 0.107 0.000 0.641 60 G HN 1.216 nan 8.290 nan 0.000 0.530 61 V N 0.215 120.245 119.914 0.193 0.000 2.484 61 V HA 0.282 4.377 4.120 -0.042 0.000 0.236 61 V C 2.492 178.762 176.094 0.293 0.000 1.062 61 V CA 1.665 64.139 62.300 0.290 0.000 1.081 61 V CB -0.261 31.798 31.823 0.394 0.000 0.751 61 V HN 0.272 nan 8.190 nan 0.000 0.484 62 L N -0.528 120.766 121.223 0.119 0.000 2.529 62 L HA 0.485 4.800 4.340 -0.042 0.000 0.223 62 L C 0.899 177.738 176.870 -0.052 0.000 1.113 62 L CA 0.810 55.591 54.840 -0.099 0.000 0.861 62 L CB 0.215 42.056 42.059 -0.364 0.000 1.012 62 L HN 0.556 nan 8.230 nan 0.000 0.461 63 G N -1.120 107.693 108.800 0.021 0.000 2.325 63 G HA2 0.071 4.006 3.960 -0.042 0.000 0.295 63 G HA3 0.071 4.006 3.960 -0.042 0.000 0.295 63 G C -0.437 174.487 174.900 0.039 0.000 1.274 63 G CA -0.487 44.623 45.100 0.015 0.000 0.857 63 G HN -0.121 nan 8.290 nan 0.000 0.499 64 E N -0.017 120.199 120.200 0.027 0.000 2.051 64 E HA 0.270 4.595 4.350 -0.042 0.000 0.192 64 E C 1.706 178.332 176.600 0.042 0.000 0.991 64 E CA 1.449 57.869 56.400 0.034 0.000 0.799 64 E CB -0.144 29.569 29.700 0.022 0.000 0.748 64 E HN 0.788 nan 8.360 nan 0.000 0.449 65 A N 0.458 123.298 122.820 0.033 0.000 2.271 65 A HA 0.680 4.974 4.320 -0.042 0.000 0.288 65 A C 0.050 177.674 177.584 0.066 0.000 1.094 65 A CA -0.140 51.921 52.037 0.041 0.000 0.828 65 A CB 0.491 19.504 19.000 0.021 0.000 1.091 65 A HN 0.223 nan 8.150 nan 0.000 0.493 66 A N 0.070 122.943 122.820 0.088 0.000 2.498 66 A HA 0.450 4.745 4.320 -0.042 0.000 0.239 66 A C -0.071 177.559 177.584 0.077 0.000 1.068 66 A CA -0.040 52.079 52.037 0.137 0.000 0.766 66 A CB -0.165 18.944 19.000 0.181 0.000 1.003 66 A HN 1.144 nan 8.150 nan 0.000 0.497 67 L N 2.718 124.018 121.223 0.128 0.000 2.297 67 L HA 0.334 4.649 4.340 -0.042 0.000 0.277 67 L C 0.292 177.176 176.870 0.023 0.000 1.040 67 L CA -0.273 54.607 54.840 0.066 0.000 0.867 67 L CB 0.351 42.443 42.059 0.054 0.000 1.244 67 L HN 0.743 nan 8.230 nan 0.000 0.433 68 K N 4.243 124.529 120.400 -0.190 0.000 2.250 68 K HA 0.356 4.651 4.320 -0.042 0.000 0.280 68 K C 0.336 176.779 176.600 -0.262 0.000 1.098 68 K CA -0.407 55.630 56.287 -0.416 0.000 0.916 68 K CB 0.788 32.948 32.500 -0.567 0.000 1.209 68 K HN 0.703 nan 8.250 nan 0.000 0.461 69 G N 4.550 113.197 108.800 -0.256 0.000 2.614 69 G HA2 0.111 4.045 3.960 -0.042 0.000 0.239 69 G HA3 0.111 4.045 3.960 -0.042 0.000 0.239 69 G C -2.291 172.340 174.900 -0.449 0.000 1.240 69 G CA -0.959 43.878 45.100 -0.440 0.000 0.842 69 G HN 0.490 nan 8.290 nan 0.000 0.584 70 P HA 0.089 nan 4.420 nan 0.000 0.271 70 P C -0.096 177.031 177.300 -0.288 0.000 1.218 70 P CA -0.366 62.532 63.100 -0.337 0.000 0.780 70 P CB 0.711 32.244 31.700 -0.278 0.000 0.901 71 M N 2.684 122.178 119.600 -0.177 0.000 2.246 71 M HA 0.160 4.615 4.480 -0.042 0.000 0.350 71 M C 0.558 176.801 176.300 -0.095 0.000 1.406 71 M CA 0.745 55.971 55.300 -0.123 0.000 1.089 71 M CB -0.943 31.599 32.600 -0.096 0.000 1.782 71 M HN 0.367 nan 8.290 nan 0.000 0.457 72 M N 3.774 123.337 119.600 -0.063 0.000 2.157 72 M HA 0.269 4.724 4.480 -0.042 0.000 0.354 72 M C 0.595 176.892 176.300 -0.006 0.000 1.170 72 M CA -0.492 54.792 55.300 -0.026 0.000 1.060 72 M CB 1.174 33.783 32.600 0.015 0.000 1.615 72 M HN 0.414 nan 8.290 nan 0.000 0.460 73 K N 2.039 122.434 120.400 -0.008 0.000 2.155 73 K HA 0.290 4.585 4.320 -0.042 0.000 0.237 73 K C -0.192 176.420 176.600 0.020 0.000 1.040 73 K CA -0.558 55.729 56.287 0.000 0.000 0.912 73 K CB 0.425 32.924 32.500 -0.002 0.000 1.137 73 K HN 0.529 nan 8.250 nan 0.000 0.498 74 K N 1.902 122.315 120.400 0.023 0.000 2.484 74 K HA -0.117 4.177 4.320 -0.042 0.000 0.280 74 K C -0.369 176.249 176.600 0.030 0.000 1.013 74 K CA 0.653 56.961 56.287 0.035 0.000 1.029 74 K CB 0.232 32.750 32.500 0.030 0.000 0.902 74 K HN 0.405 nan 8.250 nan 0.000 0.481 75 E N 1.242 121.463 120.200 0.035 0.000 2.791 75 E HA -0.249 4.076 4.350 -0.042 0.000 0.271 75 E C -0.907 175.699 176.600 0.010 0.000 1.044 75 E CA 1.041 57.458 56.400 0.028 0.000 0.814 75 E CB -1.223 28.494 29.700 0.029 0.000 1.400 75 E HN 0.696 nan 8.360 nan 0.000 0.423 76 Q N -0.846 118.952 119.800 -0.003 0.000 2.248 76 Q HA 0.763 5.077 4.340 -0.042 0.000 0.263 76 Q C -0.167 175.769 176.000 -0.106 0.000 1.007 76 Q CA -0.189 55.580 55.803 -0.057 0.000 0.877 76 Q CB 2.194 30.908 28.738 -0.040 0.000 1.315 76 Q HN 0.210 nan 8.270 nan 0.000 0.454 77 A N 1.333 123.961 122.820 -0.320 0.000 2.479 77 A HA 0.763 5.057 4.320 -0.042 0.000 0.296 77 A C -2.047 175.212 177.584 -0.541 0.000 1.121 77 A CA -0.438 51.349 52.037 -0.416 0.000 0.743 77 A CB 1.509 20.163 19.000 -0.578 0.000 1.323 77 A HN 0.671 nan 8.150 nan 0.000 0.415 78 Y N 0.156 120.274 120.300 -0.304 0.000 2.482 78 Y HA 0.582 5.106 4.550 -0.043 0.000 0.334 78 Y C -0.742 175.316 175.900 0.263 0.000 1.091 78 Y CA -0.409 57.674 58.100 -0.029 0.000 1.027 78 Y CB 1.971 40.451 38.460 0.033 0.000 1.306 78 Y HN 0.667 nan 8.280 nan 0.000 0.446 79 S N 5.626 121.187 115.700 -0.231 0.000 2.532 79 S HA 0.788 5.233 4.470 -0.042 0.000 0.301 79 S C -1.396 172.988 174.600 -0.360 0.000 1.083 79 S CA -0.781 57.354 58.200 -0.108 0.000 1.025 79 S CB 1.444 64.679 63.200 0.059 0.000 1.056 79 S HN 0.582 nan 8.310 nan 0.000 0.494 80 L N 1.905 123.050 121.223 -0.130 0.000 2.410 80 L HA 0.491 4.806 4.340 -0.042 0.000 0.270 80 L C -0.610 176.050 176.870 -0.350 0.000 0.983 80 L CA -0.564 54.085 54.840 -0.318 0.000 0.822 80 L CB 2.365 44.201 42.059 -0.372 0.000 1.285 80 L HN 0.542 nan 8.230 nan 0.000 0.409 81 T N 2.738 117.057 114.554 -0.392 0.000 2.743 81 T HA 0.470 4.795 4.350 -0.042 0.000 0.292 81 T C -0.431 174.040 174.700 -0.382 0.000 0.972 81 T CA -0.196 61.748 62.100 -0.260 0.000 0.967 81 T CB 0.111 68.884 68.868 -0.158 0.000 0.926 81 T HN 0.076 nan 8.240 nan 0.000 0.459 82 F N 2.627 122.512 119.950 -0.108 0.000 2.420 82 F HA 0.311 4.812 4.527 -0.043 0.000 0.352 82 F C 1.872 177.627 175.800 -0.075 0.000 1.108 82 F CA -0.665 57.257 58.000 -0.130 0.000 1.162 82 F CB 1.214 40.157 39.000 -0.095 0.000 1.118 82 F HN 0.592 nan 8.300 nan 0.000 0.510 83 T N -1.679 112.894 114.554 0.033 0.000 3.044 83 T HA 0.218 4.543 4.350 -0.042 0.000 0.260 83 T C 0.092 174.831 174.700 0.065 0.000 1.019 83 T CA -0.219 61.896 62.100 0.025 0.000 0.921 83 T CB -0.009 68.840 68.868 -0.033 0.000 1.053 83 T HN 0.594 nan 8.240 nan 0.000 0.533 84 E N 0.514 120.789 120.200 0.124 0.000 2.308 84 E HA 0.632 4.956 4.350 -0.042 0.000 0.275 84 E C -0.939 175.812 176.600 0.250 0.000 0.890 84 E CA -1.002 55.491 56.400 0.156 0.000 0.754 84 E CB 2.102 31.890 29.700 0.146 0.000 1.207 84 E HN 0.320 nan 8.360 nan 0.000 0.426 85 A N 2.235 125.156 122.820 0.169 0.000 2.483 85 A HA 0.625 4.920 4.320 -0.042 0.000 0.238 85 A C 0.558 178.206 177.584 0.106 0.000 1.070 85 A CA 0.994 53.112 52.037 0.134 0.000 0.770 85 A CB 0.203 19.242 19.000 0.065 0.000 1.008 85 A HN 0.817 nan 8.150 nan 0.000 0.497 86 G N -0.481 108.292 108.800 -0.045 0.000 2.341 86 G HA2 0.467 4.401 3.960 -0.042 0.000 0.293 86 G HA3 0.467 4.401 3.960 -0.042 0.000 0.293 86 G C -0.909 173.622 174.900 -0.614 0.000 1.298 86 G CA -0.145 44.737 45.100 -0.364 0.000 0.868 86 G HN 0.952 nan 8.290 nan 0.000 0.540 87 T N 0.915 115.041 114.554 -0.713 0.000 2.791 87 T HA 0.590 4.914 4.350 -0.042 0.000 0.288 87 T C -1.524 172.863 174.700 -0.521 0.000 0.999 87 T CA -0.029 61.772 62.100 -0.500 0.000 0.952 87 T CB 0.721 69.449 68.868 -0.233 0.000 0.938 87 T HN 0.386 nan 8.240 nan 0.000 0.444 88 Y N 1.962 122.333 120.300 0.119 0.000 2.464 88 Y HA 0.307 4.831 4.550 -0.044 0.000 0.326 88 Y C 0.577 176.714 175.900 0.395 0.000 0.969 88 Y CA -1.333 56.951 58.100 0.307 0.000 1.270 88 Y CB 0.585 39.284 38.460 0.398 0.000 1.103 88 Y HN 0.546 nan 8.280 nan 0.000 0.491 89 D N 3.033 123.653 120.400 0.367 0.000 2.341 89 D HA 0.170 4.785 4.640 -0.042 0.000 0.245 89 D C -0.564 175.807 176.300 0.118 0.000 1.106 89 D CA 0.515 54.619 54.000 0.173 0.000 0.905 89 D CB 1.269 42.113 40.800 0.074 0.000 1.202 89 D HN 0.570 nan 8.370 nan 0.000 0.426 90 Y N -1.256 118.885 120.300 -0.266 0.000 2.625 90 Y HA 0.495 5.020 4.550 -0.040 0.000 0.338 90 Y C -0.572 175.172 175.900 -0.260 0.000 1.123 90 Y CA -1.082 56.656 58.100 -0.603 0.000 1.046 90 Y CB 1.438 39.025 38.460 -1.454 0.000 1.299 90 Y HN 0.434 nan 8.280 nan 0.000 0.464 91 H N -0.258 118.705 119.070 -0.178 0.000 2.960 91 H HA 0.579 5.108 4.556 -0.044 0.000 0.338 91 H C -1.332 174.055 175.328 0.098 0.000 1.261 91 H CA -1.275 54.738 56.048 -0.058 0.000 1.136 91 H CB 1.590 31.275 29.762 -0.128 0.000 1.875 91 H HN 1.054 nan 8.280 nan 0.000 0.550 92 C N 2.112 121.529 119.300 0.194 0.000 2.347 92 C HA 0.238 4.672 4.460 -0.042 0.000 0.353 92 C C 1.829 176.882 174.990 0.105 0.000 1.273 92 C CA 0.314 59.398 59.018 0.109 0.000 1.861 92 C CB -0.343 27.445 27.740 0.082 0.000 2.420 92 C HN 0.887 nan 8.230 nan 0.000 0.542 93 T N 6.017 120.601 114.554 0.050 0.000 2.652 93 T HA -0.076 4.248 4.350 -0.042 0.000 0.267 93 T C -0.647 174.060 174.700 0.012 0.000 1.039 93 T CA 2.215 64.393 62.100 0.130 0.000 1.153 93 T CB -0.833 68.101 68.868 0.110 0.000 0.863 93 T HN 0.786 nan 8.240 nan 0.000 0.428 94 P HA -0.028 nan 4.420 nan 0.000 0.225 94 P C 0.012 176.990 177.300 -0.536 0.000 1.156 94 P CA 1.155 64.029 63.100 -0.376 0.000 0.787 94 P CB 0.163 31.527 31.700 -0.560 0.000 0.802 95 H N -0.228 118.764 119.070 -0.130 0.000 2.380 95 H HA 0.228 4.764 4.556 -0.034 0.000 0.231 95 H C -1.923 173.053 175.328 -0.586 0.000 1.415 95 H CA -1.643 54.158 56.048 -0.411 0.000 1.433 95 H CB 1.008 30.439 29.762 -0.552 0.000 1.544 95 H HN 0.165 nan 8.280 nan 0.000 0.503 96 P HA -0.108 nan 4.420 nan 0.000 0.237 96 P C 1.384 178.618 177.300 -0.110 0.000 1.178 96 P CA 0.408 63.450 63.100 -0.098 0.000 0.766 96 P CB -0.372 31.259 31.700 -0.115 0.000 0.876 97 F N -1.568 118.413 119.950 0.051 0.000 2.451 97 F HA 0.137 4.658 4.527 -0.011 0.000 0.299 97 F C 1.098 176.915 175.800 0.029 0.000 1.101 97 F CA -0.231 57.783 58.000 0.023 0.000 1.436 97 F CB -1.617 37.393 39.000 0.017 0.000 1.074 97 F HN -0.277 nan 8.300 nan 0.000 0.553 98 M N 3.070 122.464 119.600 -0.344 0.000 2.220 98 M HA 0.298 4.752 4.480 -0.042 0.000 0.343 98 M C -0.373 175.988 176.300 0.102 0.000 1.470 98 M CA 0.520 55.727 55.300 -0.154 0.000 1.161 98 M CB 0.481 32.819 32.600 -0.437 0.000 1.737 98 M HN 0.032 nan 8.290 nan 0.000 0.464 99 R N 2.029 122.615 120.500 0.143 0.000 2.744 99 R HA 0.851 5.166 4.340 -0.042 0.000 0.279 99 R C -0.370 175.852 176.300 -0.130 0.000 0.977 99 R CA -0.718 55.385 56.100 0.005 0.000 0.906 99 R CB 2.371 32.652 30.300 -0.031 0.000 1.197 99 R HN 0.866 nan 8.270 nan 0.000 0.463 100 G N 0.652 109.043 108.800 -0.681 0.000 2.687 100 G HA2 0.533 4.468 3.960 -0.042 0.000 0.291 100 G HA3 0.533 4.468 3.960 -0.042 0.000 0.291 100 G C -1.605 172.813 174.900 -0.803 0.000 1.420 100 G CA -0.439 44.162 45.100 -0.831 0.000 0.796 100 G HN 0.305 nan 8.290 nan 0.000 0.485 101 K N -0.332 119.911 120.400 -0.262 0.000 2.543 101 K HA 0.564 4.859 4.320 -0.042 0.000 0.255 101 K C -1.746 174.981 176.600 0.212 0.000 0.934 101 K CA -0.581 55.729 56.287 0.038 0.000 0.810 101 K CB 2.689 35.168 32.500 -0.035 0.000 1.315 101 K HN 0.337 nan 8.250 nan 0.000 0.433 102 V N 3.806 123.888 119.914 0.279 0.000 2.384 102 V HA 0.342 4.437 4.120 -0.042 0.000 0.287 102 V C -0.428 175.606 176.094 -0.100 0.000 1.020 102 V CA -0.898 61.422 62.300 0.034 0.000 0.850 102 V CB 1.527 33.264 31.823 -0.143 0.000 0.987 102 V HN 0.476 nan 8.190 nan 0.000 0.436 103 V N 5.982 125.733 119.914 -0.272 0.000 2.350 103 V HA 0.385 4.480 4.120 -0.042 0.000 0.276 103 V C -0.024 175.944 176.094 -0.210 0.000 1.028 103 V CA -0.522 61.590 62.300 -0.312 0.000 0.860 103 V CB 1.631 33.109 31.823 -0.573 0.000 0.990 103 V HN 0.612 nan 8.190 nan 0.000 0.453 104 V N 5.593 125.444 119.914 -0.105 0.000 2.347 104 V HA 0.450 4.544 4.120 -0.042 0.000 0.280 104 V C 0.172 176.276 176.094 0.017 0.000 1.021 104 V CA -0.473 61.818 62.300 -0.016 0.000 0.847 104 V CB 1.179 33.072 31.823 0.116 0.000 0.990 104 V HN 0.942 nan 8.190 nan 0.000 0.444 105 E N 0.000 120.218 120.200 0.030 0.000 2.725 105 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 105 E CA 0.000 56.424 56.400 0.040 0.000 0.976 105 E CB 0.000 29.738 29.700 0.063 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440