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 1sf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE XPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTAHPFMRG 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 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 2 K N -0.317 120.017 120.400 -0.110 0.000 2.404 2 K HA 0.615 4.912 4.320 -0.038 0.000 0.194 2 K C -0.069 176.357 176.600 -0.291 0.000 1.023 2 K CA 0.195 56.407 56.287 -0.124 0.000 1.094 2 K CB 0.857 33.329 32.500 -0.047 0.000 0.841 2 K HN 0.372 nan 8.250 nan 0.000 0.523 3 A N 0.073 122.666 122.820 -0.377 0.000 2.594 3 A HA 0.571 4.868 4.320 -0.038 0.000 0.295 3 A C -0.687 176.678 177.584 -0.364 0.000 1.071 3 A CA -0.822 50.892 52.037 -0.538 0.000 0.685 3 A CB 1.078 19.464 19.000 -1.024 0.000 1.285 3 A HN 0.101 nan 8.150 nan 0.000 0.405 4 T N -1.131 113.230 114.554 -0.323 0.000 2.940 4 T HA 0.756 5.083 4.350 -0.038 0.000 0.288 4 T C -0.450 174.102 174.700 -0.245 0.000 1.033 4 T CA -0.522 61.443 62.100 -0.226 0.000 1.033 4 T CB 0.977 69.751 68.868 -0.155 0.000 1.079 4 T HN 0.499 nan 8.240 nan 0.000 0.496 5 I N 3.050 123.511 120.570 -0.180 0.000 2.371 5 I HA 0.281 4.428 4.170 -0.038 0.000 0.282 5 I C -1.632 174.410 176.117 -0.124 0.000 1.031 5 I CA -2.343 58.855 61.300 -0.170 0.000 1.180 5 I CB 1.658 39.603 38.000 -0.091 0.000 1.336 5 I HN 0.521 nan 8.210 nan 0.000 0.467 6 P HA -0.108 nan 4.420 nan 0.000 0.215 6 P C 0.411 177.670 177.300 -0.068 0.000 1.153 6 P CA 1.026 64.062 63.100 -0.107 0.000 0.853 6 P CB 0.298 31.920 31.700 -0.129 0.000 0.788 7 S N -0.873 114.816 115.700 -0.019 0.000 2.733 7 S HA 0.162 4.609 4.470 -0.038 0.000 0.294 7 S C 0.770 175.482 174.600 0.187 0.000 1.149 7 S CA -0.632 57.617 58.200 0.081 0.000 1.034 7 S CB 0.686 63.977 63.200 0.152 0.000 1.015 7 S HN -0.082 nan 8.310 nan 0.000 0.486 8 E N 2.173 122.465 120.200 0.154 0.000 2.204 8 E HA 0.017 4.344 4.350 -0.038 0.000 0.194 8 E C 0.358 177.085 176.600 0.213 0.000 0.989 8 E CA 0.599 57.113 56.400 0.190 0.000 0.824 8 E CB 0.188 29.940 29.700 0.087 0.000 0.756 8 E HN 0.444 nan 8.360 nan 0.000 0.477 9 S N 0.325 116.144 115.700 0.199 0.000 2.726 9 S HA 0.434 4.881 4.470 -0.038 0.000 0.308 9 S C -2.493 172.264 174.600 0.262 0.000 1.115 9 S CA -1.378 56.919 58.200 0.162 0.000 0.965 9 S CB 1.760 65.016 63.200 0.093 0.000 1.145 9 S HN -0.118 nan 8.310 nan 0.000 0.532 10 P HA 0.441 nan 4.420 nan 0.000 0.274 10 P C -1.050 176.350 177.300 0.165 0.000 1.246 10 P CA -0.272 62.886 63.100 0.097 0.000 0.795 10 P CB 0.276 31.966 31.700 -0.016 0.000 1.006 11 F N -2.113 117.901 119.950 0.106 0.000 2.692 11 F HA 0.831 5.337 4.527 -0.036 0.000 0.320 11 F C -0.765 175.077 175.800 0.070 0.000 1.123 11 F CA -2.020 56.023 58.000 0.072 0.000 0.961 11 F CB 0.356 39.391 39.000 0.059 0.000 1.383 11 F HN 0.279 nan 8.300 nan 0.000 0.483 12 A N 0.662 123.643 122.820 0.269 0.000 2.425 12 A HA 0.574 4.872 4.320 -0.038 0.000 0.249 12 A C 1.283 178.957 177.584 0.151 0.000 1.084 12 A CA -0.011 52.112 52.037 0.142 0.000 0.781 12 A CB 0.120 19.198 19.000 0.130 0.000 1.019 12 A HN 1.546 nan 8.150 nan 0.000 0.490 13 A N 2.353 125.215 122.820 0.069 0.000 1.958 13 A HA 0.001 4.299 4.320 -0.038 0.000 0.221 13 A C 2.259 179.913 177.584 0.116 0.000 1.178 13 A CA 2.524 54.606 52.037 0.075 0.000 0.642 13 A CB -0.947 18.082 19.000 0.050 0.000 0.816 13 A HN 1.811 nan 8.150 nan 0.000 0.453 14 A N -0.667 122.216 122.820 0.106 0.000 2.172 14 A HA -0.071 4.227 4.320 -0.038 0.000 0.216 14 A C 1.647 179.296 177.584 0.107 0.000 1.154 14 A CA 1.346 53.437 52.037 0.090 0.000 0.701 14 A CB -0.371 18.670 19.000 0.068 0.000 0.789 14 A HN 0.674 nan 8.150 nan 0.000 0.465 15 E N -0.529 119.774 120.200 0.173 0.000 2.479 15 E HA 0.145 4.472 4.350 -0.038 0.000 0.193 15 E C 0.092 176.795 176.600 0.171 0.000 1.049 15 E CA -0.380 56.113 56.400 0.155 0.000 0.870 15 E CB 0.315 30.128 29.700 0.188 0.000 0.944 15 E HN 0.306 nan 8.360 nan 0.000 0.492 16 V N 1.802 121.860 119.914 0.240 0.000 2.694 16 V HA 0.062 4.159 4.120 -0.038 0.000 0.306 16 V C 0.194 176.338 176.094 0.084 0.000 1.054 16 V CA -0.072 62.361 62.300 0.222 0.000 1.161 16 V CB 0.371 32.294 31.823 0.166 0.000 0.916 16 V HN 0.227 nan 8.190 nan 0.000 0.490 17 A N 5.570 128.416 122.820 0.042 0.000 2.445 17 A HA 0.292 4.589 4.320 -0.038 0.000 0.242 17 A C 0.167 177.754 177.584 0.004 0.000 1.075 17 A CA -0.464 51.569 52.037 -0.006 0.000 0.777 17 A CB -0.089 18.890 19.000 -0.034 0.000 1.013 17 A HN 0.959 nan 8.150 nan 0.000 0.493 18 D N 0.836 121.233 120.400 -0.005 0.000 2.525 18 D HA 0.348 4.965 4.640 -0.038 0.000 0.235 18 D C 1.417 177.713 176.300 -0.007 0.000 1.137 18 D CA 2.033 56.031 54.000 -0.004 0.000 0.868 18 D CB 0.393 41.189 40.800 -0.007 0.000 1.180 18 D HN 1.114 nan 8.370 nan 0.000 0.465 19 G N 1.014 109.812 108.800 -0.005 0.000 2.205 19 G HA2 -0.232 3.705 3.960 -0.038 0.000 0.261 19 G HA3 -0.232 3.705 3.960 -0.038 0.000 0.261 19 G C 0.575 175.470 174.900 -0.010 0.000 0.980 19 G CA 0.384 45.480 45.100 -0.007 0.000 0.632 19 G HN 0.902 nan 8.290 nan 0.000 0.533 20 A N 0.685 123.501 122.820 -0.007 0.000 2.445 20 A HA 0.564 4.861 4.320 -0.038 0.000 0.242 20 A C 0.571 178.137 177.584 -0.030 0.000 1.075 20 A CA 0.231 52.260 52.037 -0.013 0.000 0.777 20 A CB 0.192 19.197 19.000 0.008 0.000 1.013 20 A HN 0.670 nan 8.150 nan 0.000 0.493 21 I N 3.161 123.696 120.570 -0.059 0.000 2.291 21 I HA 0.191 4.338 4.170 -0.038 0.000 0.290 21 I C 0.025 176.057 176.117 -0.142 0.000 1.050 21 I CA -0.352 60.897 61.300 -0.086 0.000 1.245 21 I CB 0.218 38.162 38.000 -0.093 0.000 1.405 21 I HN 0.221 nan 8.210 nan 0.000 0.478 22 V N 7.553 127.405 119.914 -0.104 0.000 2.498 22 V HA 0.307 4.404 4.120 -0.038 0.000 0.279 22 V C 0.314 176.325 176.094 -0.139 0.000 1.048 22 V CA -0.550 61.681 62.300 -0.115 0.000 0.967 22 V CB 2.038 33.839 31.823 -0.037 0.000 0.988 22 V HN 0.404 nan 8.190 nan 0.000 0.473 23 V N 4.542 124.326 119.914 -0.217 0.000 2.357 23 V HA 0.360 4.457 4.120 -0.038 0.000 0.284 23 V C -0.202 175.921 176.094 0.050 0.000 1.018 23 V CA -0.825 61.401 62.300 -0.123 0.000 0.841 23 V CB 1.536 33.178 31.823 -0.301 0.000 0.991 23 V HN 0.802 nan 8.190 nan 0.000 0.437 24 D N 4.395 124.853 120.400 0.096 0.000 2.345 24 D HA 0.420 5.037 4.640 -0.038 0.000 0.247 24 D C -0.154 176.255 176.300 0.182 0.000 1.108 24 D CA 0.126 54.201 54.000 0.125 0.000 0.894 24 D CB 2.039 42.887 40.800 0.079 0.000 1.203 24 D HN 0.367 nan 8.370 nan 0.000 0.430 25 I N 1.480 122.146 120.570 0.159 0.000 2.359 25 I HA 0.535 4.683 4.170 -0.038 0.000 0.284 25 I C -0.008 176.114 176.117 0.009 0.000 1.018 25 I CA -0.444 60.890 61.300 0.056 0.000 1.173 25 I CB 1.226 39.232 38.000 0.010 0.000 1.326 25 I HN 0.236 nan 8.210 nan 0.000 0.462 26 A N 4.849 127.657 122.820 -0.020 0.000 2.604 26 A HA 0.610 4.907 4.320 -0.038 0.000 0.295 26 A C -0.074 177.501 177.584 -0.015 0.000 1.067 26 A CA -0.766 51.274 52.037 0.005 0.000 0.683 26 A CB 1.239 20.257 19.000 0.029 0.000 1.281 26 A HN 0.692 nan 8.150 nan 0.000 0.407 27 K N 1.558 121.959 120.400 0.003 0.000 3.035 27 K HA -0.175 4.122 4.320 -0.038 0.000 0.262 27 K C 0.116 176.704 176.600 -0.020 0.000 1.024 27 K CA 0.809 57.095 56.287 -0.001 0.000 0.748 27 K CB -1.344 31.158 32.500 0.003 0.000 1.247 27 K HN 1.037 nan 8.250 nan 0.000 0.482 28 M N -2.112 117.463 119.600 -0.042 0.000 2.576 28 M HA -0.225 4.232 4.480 -0.038 0.000 0.200 28 M C -0.486 175.732 176.300 -0.137 0.000 0.487 28 M CA 1.764 57.019 55.300 -0.073 0.000 0.553 28 M CB -1.712 30.911 32.600 0.039 0.000 2.042 28 M HN 0.353 nan 8.290 nan 0.000 0.758 29 K N -1.013 119.266 120.400 -0.201 0.000 2.532 29 K HA 0.553 4.850 4.320 -0.038 0.000 0.265 29 K C -0.963 175.510 176.600 -0.212 0.000 0.948 29 K CA -0.769 55.406 56.287 -0.186 0.000 0.842 29 K CB 1.600 34.082 32.500 -0.030 0.000 1.392 29 K HN -0.106 nan 8.250 nan 0.000 0.436 30 Y N 1.999 122.315 120.300 0.026 0.000 2.531 30 Y HA 0.005 4.536 4.550 -0.032 0.000 0.347 30 Y C 1.337 177.296 175.900 0.097 0.000 1.024 30 Y CA 0.075 58.248 58.100 0.121 0.000 1.306 30 Y CB 0.329 38.924 38.460 0.225 0.000 1.149 30 Y HN 0.619 nan 8.280 nan 0.000 0.527 31 E N 1.425 121.757 120.200 0.221 0.000 2.347 31 E HA -0.058 4.270 4.350 -0.038 0.000 0.196 31 E C -0.076 176.600 176.600 0.126 0.000 1.008 31 E CA 0.819 57.297 56.400 0.131 0.000 0.852 31 E CB 0.215 29.970 29.700 0.092 0.000 0.783 31 E HN 0.518 nan 8.360 nan 0.000 0.505 32 T N 2.471 117.121 114.554 0.159 0.000 3.154 32 T HA 0.145 4.473 4.350 -0.038 0.000 0.381 32 T C -1.985 172.814 174.700 0.165 0.000 1.368 32 T CA -1.295 60.880 62.100 0.126 0.000 1.155 32 T CB 1.445 70.363 68.868 0.083 0.000 1.120 32 T HN 0.036 nan 8.240 nan 0.000 0.570 33 P HA 0.048 nan 4.420 nan 0.000 0.231 33 P C 0.200 177.539 177.300 0.064 0.000 1.168 33 P CA 0.597 63.768 63.100 0.118 0.000 0.779 33 P CB 0.681 32.438 31.700 0.094 0.000 0.844 34 E N 0.275 120.524 120.200 0.081 0.000 2.279 34 E HA 0.388 4.715 4.350 -0.038 0.000 0.252 34 E C -1.663 175.000 176.600 0.104 0.000 0.894 34 E CA -0.898 55.543 56.400 0.067 0.000 0.785 34 E CB 0.849 30.599 29.700 0.084 0.000 1.237 34 E HN -0.134 nan 8.360 nan 0.000 0.418 35 L N 4.944 126.195 121.223 0.047 0.000 2.307 35 L HA 0.404 4.721 4.340 -0.038 0.000 0.284 35 L C -1.228 175.602 176.870 -0.067 0.000 1.023 35 L CA -0.458 54.408 54.840 0.042 0.000 0.810 35 L CB 1.273 43.331 42.059 -0.001 0.000 1.231 35 L HN 0.576 nan 8.230 nan 0.000 0.423 36 H N 5.010 124.063 119.070 -0.029 0.000 2.504 36 H HA 0.632 5.164 4.556 -0.039 0.000 0.322 36 H C -0.553 174.745 175.328 -0.051 0.000 1.055 36 H CA -0.465 55.562 56.048 -0.035 0.000 1.231 36 H CB 1.729 31.479 29.762 -0.020 0.000 1.417 36 H HN 0.587 nan 8.280 nan 0.000 0.472 37 V N 0.716 120.627 119.914 -0.004 0.000 3.158 37 V HA 0.572 4.670 4.120 -0.038 0.000 0.311 37 V C -0.394 175.702 176.094 0.004 0.000 1.181 37 V CA -1.208 61.082 62.300 -0.018 0.000 1.054 37 V CB 2.507 34.282 31.823 -0.080 0.000 1.085 37 V HN 0.751 nan 8.190 nan 0.000 0.446 38 K N 0.496 120.905 120.400 0.016 0.000 2.139 38 K HA 0.775 5.072 4.320 -0.038 0.000 0.243 38 K C -0.730 175.899 176.600 0.048 0.000 0.983 38 K CA -0.793 55.514 56.287 0.032 0.000 0.890 38 K CB 1.887 34.404 32.500 0.028 0.000 1.090 38 K HN 0.516 nan 8.250 nan 0.000 0.445 39 V N 1.665 121.615 119.914 0.059 0.000 2.694 39 V HA 0.115 4.212 4.120 -0.038 0.000 0.306 39 V C 1.419 177.548 176.094 0.058 0.000 1.054 39 V CA 1.866 64.211 62.300 0.075 0.000 1.161 39 V CB 0.100 31.962 31.823 0.065 0.000 0.916 39 V HN 1.136 nan 8.190 nan 0.000 0.490 40 G N 3.602 112.441 108.800 0.065 0.000 2.176 40 G HA2 -0.190 3.747 3.960 -0.038 0.000 0.253 40 G HA3 -0.190 3.747 3.960 -0.038 0.000 0.253 40 G C -0.029 174.894 174.900 0.040 0.000 0.979 40 G CA 0.081 45.203 45.100 0.037 0.000 0.641 40 G HN 0.677 nan 8.290 nan 0.000 0.530 41 D N 1.072 121.511 120.400 0.065 0.000 2.372 41 D HA 0.506 5.123 4.640 -0.038 0.000 0.243 41 D C 0.457 176.809 176.300 0.087 0.000 1.121 41 D CA 0.644 54.678 54.000 0.055 0.000 0.898 41 D CB 1.015 41.839 40.800 0.039 0.000 1.202 41 D HN 0.065 nan 8.370 nan 0.000 0.428 42 T N 1.298 115.875 114.554 0.038 0.000 2.749 42 T HA 0.361 4.688 4.350 -0.038 0.000 0.287 42 T C 0.015 174.718 174.700 0.005 0.000 0.970 42 T CA -0.601 61.514 62.100 0.025 0.000 0.980 42 T CB 0.994 69.853 68.868 -0.014 0.000 0.924 42 T HN -0.038 nan 8.240 nan 0.000 0.456 43 V N 4.138 124.061 119.914 0.015 0.000 2.439 43 V HA 0.497 4.594 4.120 -0.038 0.000 0.282 43 V C 0.342 176.287 176.094 -0.248 0.000 1.039 43 V CA -0.569 61.612 62.300 -0.197 0.000 0.913 43 V CB 1.701 33.333 31.823 -0.318 0.000 0.983 43 V HN 0.942 nan 8.190 nan 0.000 0.460 44 T N 4.514 118.894 114.554 -0.290 0.000 2.847 44 T HA 0.374 4.701 4.350 -0.038 0.000 0.291 44 T C -0.663 173.939 174.700 -0.162 0.000 0.998 44 T CA -0.312 61.737 62.100 -0.085 0.000 0.967 44 T CB 0.652 69.555 68.868 0.058 0.000 0.954 44 T HN 0.568 nan 8.240 nan 0.000 0.441 45 W N 3.737 125.078 121.300 0.069 0.000 2.315 45 W HA 0.550 5.185 4.660 -0.042 0.000 0.316 45 W C -0.268 176.282 176.519 0.052 0.000 1.211 45 W CA -0.878 56.521 57.345 0.089 0.000 1.201 45 W CB 0.677 30.215 29.460 0.131 0.000 1.184 45 W HN 0.417 nan 8.180 nan 0.000 0.544 46 I N 3.353 124.068 120.570 0.242 0.000 2.447 46 I HA 0.067 4.214 4.170 -0.038 0.000 0.287 46 I C -0.016 176.194 176.117 0.154 0.000 1.023 46 I CA -0.849 60.533 61.300 0.137 0.000 1.083 46 I CB 1.563 39.610 38.000 0.078 0.000 1.245 46 I HN 0.239 nan 8.210 nan 0.000 0.434 47 N N 5.850 124.631 118.700 0.135 0.000 2.411 47 N HA 0.183 4.900 4.740 -0.038 0.000 0.259 47 N C 0.524 176.099 175.510 0.108 0.000 1.103 47 N CA -0.124 53.016 53.050 0.150 0.000 0.954 47 N CB 0.855 39.440 38.487 0.164 0.000 1.085 47 N HN 0.379 nan 8.380 nan 0.000 0.485 48 R N 1.871 122.433 120.500 0.105 0.000 2.362 48 R HA 0.221 4.538 4.340 -0.038 0.000 0.227 48 R C -0.270 176.074 176.300 0.074 0.000 0.905 48 R CA 0.147 56.292 56.100 0.076 0.000 1.067 48 R CB 0.102 30.439 30.300 0.062 0.000 1.078 48 R HN 0.657 nan 8.270 nan 0.000 0.516 49 E N 0.156 120.417 120.200 0.101 0.000 2.249 49 E HA 0.600 4.927 4.350 -0.038 0.000 0.263 49 E C -0.470 176.158 176.600 0.047 0.000 0.950 49 E CA -0.799 55.651 56.400 0.084 0.000 0.827 49 E CB 1.576 31.359 29.700 0.138 0.000 1.220 49 E HN -0.028 nan 8.360 nan 0.000 0.411 53 H N 0.892 119.980 119.070 0.030 0.000 2.980 53 H HA 0.594 5.125 4.556 -0.041 0.000 0.367 53 H C -0.470 174.838 175.328 -0.033 0.000 1.206 53 H CA -0.539 55.525 56.048 0.028 0.000 1.126 53 H CB 2.722 32.500 29.762 0.027 0.000 1.838 53 H HN 0.644 nan 8.280 nan 0.000 0.552 54 N N -0.111 118.642 118.700 0.089 0.000 3.167 54 N HA 0.417 5.134 4.740 -0.038 0.000 0.323 54 N C -1.001 174.463 175.510 -0.077 0.000 1.478 54 N CA -0.615 52.391 53.050 -0.073 0.000 0.753 54 N CB 1.293 39.675 38.487 -0.175 0.000 1.721 54 N HN 0.329 nan 8.380 nan 0.000 0.618 55 V N -3.173 116.571 119.914 -0.283 0.000 2.656 55 V HA 0.633 4.730 4.120 -0.038 0.000 0.307 55 V C -1.003 174.933 176.094 -0.263 0.000 1.051 55 V CA -0.624 61.427 62.300 -0.416 0.000 0.893 55 V CB 1.170 32.352 31.823 -1.068 0.000 0.999 55 V HN 0.975 nan 8.190 nan 0.000 0.426 56 H N 3.985 122.781 119.070 -0.456 0.000 2.840 56 H HA 0.680 5.213 4.556 -0.038 0.000 0.340 56 H C -2.063 173.052 175.328 -0.356 0.000 1.004 56 H CA -0.881 54.947 56.048 -0.367 0.000 1.288 56 H CB 1.593 31.002 29.762 -0.588 0.000 1.607 56 H HN 0.679 nan 8.280 nan 0.000 0.522 57 F N 5.382 125.466 119.950 0.223 0.000 2.444 57 F HA 0.236 4.743 4.527 -0.034 0.000 0.342 57 F C 0.347 176.301 175.800 0.257 0.000 1.121 57 F CA -0.848 57.280 58.000 0.213 0.000 0.997 57 F CB 1.351 40.451 39.000 0.167 0.000 1.130 57 F HN 0.294 nan 8.300 nan 0.000 0.454 58 V N 0.993 121.102 119.914 0.325 0.000 3.319 58 V HA 0.714 4.811 4.120 -0.038 0.000 0.303 58 V C 0.619 176.850 176.094 0.228 0.000 1.094 58 V CA -1.173 61.278 62.300 0.253 0.000 1.106 58 V CB 0.340 32.248 31.823 0.141 0.000 1.099 58 V HN 0.949 nan 8.190 nan 0.000 0.476 59 A N 1.690 124.613 122.820 0.172 0.000 2.531 59 A HA 0.501 4.798 4.320 -0.038 0.000 0.236 59 A C 1.563 179.220 177.584 0.121 0.000 1.062 59 A CA 0.566 52.681 52.037 0.129 0.000 0.760 59 A CB -0.775 18.283 19.000 0.096 0.000 0.995 59 A HN 2.835 nan 8.150 nan 0.000 0.501 60 G N 0.525 109.392 108.800 0.111 0.000 2.176 60 G HA2 -0.229 3.708 3.960 -0.038 0.000 0.253 60 G HA3 -0.229 3.708 3.960 -0.038 0.000 0.253 60 G C 0.710 175.699 174.900 0.148 0.000 0.979 60 G CA 0.648 45.812 45.100 0.108 0.000 0.641 60 G HN 1.208 nan 8.290 nan 0.000 0.530 61 V N 0.339 120.374 119.914 0.201 0.000 2.484 61 V HA 0.278 4.375 4.120 -0.038 0.000 0.236 61 V C 2.461 178.757 176.094 0.336 0.000 1.062 61 V CA 1.660 64.145 62.300 0.309 0.000 1.081 61 V CB -0.246 31.819 31.823 0.404 0.000 0.751 61 V HN 0.274 nan 8.190 nan 0.000 0.484 62 L N -0.244 121.069 121.223 0.151 0.000 2.592 62 L HA 0.507 4.824 4.340 -0.038 0.000 0.227 62 L C 0.855 177.696 176.870 -0.048 0.000 1.127 62 L CA 0.741 55.532 54.840 -0.080 0.000 0.884 62 L CB 0.005 41.848 42.059 -0.359 0.000 1.065 62 L HN 0.551 nan 8.230 nan 0.000 0.457 63 G N -0.827 107.991 108.800 0.031 0.000 2.327 63 G HA2 0.006 3.943 3.960 -0.038 0.000 0.291 63 G HA3 0.006 3.943 3.960 -0.038 0.000 0.291 63 G C -0.237 174.688 174.900 0.042 0.000 1.290 63 G CA -0.552 44.559 45.100 0.019 0.000 0.857 63 G HN -0.040 nan 8.290 nan 0.000 0.520 64 E N -0.253 119.964 120.200 0.029 0.000 2.051 64 E HA 0.129 4.456 4.350 -0.038 0.000 0.192 64 E C 1.676 178.301 176.600 0.042 0.000 0.991 64 E CA 1.220 57.641 56.400 0.035 0.000 0.799 64 E CB -0.024 29.690 29.700 0.023 0.000 0.748 64 E HN 0.711 nan 8.360 nan 0.000 0.449 65 A N 1.046 123.885 122.820 0.031 0.000 2.304 65 A HA 0.558 4.855 4.320 -0.038 0.000 0.271 65 A C -0.012 177.610 177.584 0.065 0.000 1.091 65 A CA -0.097 51.963 52.037 0.038 0.000 0.812 65 A CB 0.559 19.570 19.000 0.017 0.000 1.056 65 A HN 0.216 nan 8.150 nan 0.000 0.489 66 A N 0.849 123.723 122.820 0.089 0.000 2.531 66 A HA 0.432 4.729 4.320 -0.038 0.000 0.236 66 A C 0.059 177.692 177.584 0.083 0.000 1.062 66 A CA -0.020 52.101 52.037 0.140 0.000 0.760 66 A CB -0.023 19.088 19.000 0.185 0.000 0.995 66 A HN 1.106 nan 8.150 nan 0.000 0.501 67 L N 2.962 124.263 121.223 0.131 0.000 2.277 67 L HA 0.380 4.697 4.340 -0.038 0.000 0.284 67 L C -0.082 176.800 176.870 0.020 0.000 1.028 67 L CA -0.108 54.767 54.840 0.057 0.000 0.835 67 L CB 0.788 42.861 42.059 0.023 0.000 1.215 67 L HN 0.848 nan 8.230 nan 0.000 0.425 68 K N 4.399 124.689 120.400 -0.182 0.000 2.300 68 K HA 0.418 4.715 4.320 -0.038 0.000 0.264 68 K C 0.232 176.662 176.600 -0.284 0.000 1.083 68 K CA -0.415 55.618 56.287 -0.424 0.000 0.958 68 K CB 0.839 32.987 32.500 -0.587 0.000 1.318 68 K HN 0.795 nan 8.250 nan 0.000 0.448 69 G N 4.233 112.859 108.800 -0.290 0.000 2.636 69 G HA2 0.149 4.086 3.960 -0.038 0.000 0.246 69 G HA3 0.149 4.086 3.960 -0.038 0.000 0.246 69 G C -2.325 172.288 174.900 -0.479 0.000 1.216 69 G CA -0.974 43.831 45.100 -0.491 0.000 0.854 69 G HN 0.484 nan 8.290 nan 0.000 0.572 70 P HA 0.124 nan 4.420 nan 0.000 0.274 70 P C -0.153 176.970 177.300 -0.295 0.000 1.231 70 P CA -0.408 62.487 63.100 -0.341 0.000 0.790 70 P CB 0.794 32.330 31.700 -0.273 0.000 0.951 71 M N 2.475 121.967 119.600 -0.181 0.000 2.268 71 M HA 0.186 4.643 4.480 -0.038 0.000 0.349 71 M C 0.541 176.784 176.300 -0.094 0.000 1.485 71 M CA 0.606 55.830 55.300 -0.126 0.000 1.094 71 M CB -0.893 31.647 32.600 -0.100 0.000 1.843 71 M HN 0.348 nan 8.290 nan 0.000 0.460 72 M N 3.776 123.340 119.600 -0.061 0.000 2.144 72 M HA 0.237 4.695 4.480 -0.038 0.000 0.356 72 M C 0.607 176.901 176.300 -0.010 0.000 1.217 72 M CA -0.377 54.908 55.300 -0.026 0.000 1.087 72 M CB 0.884 33.495 32.600 0.018 0.000 1.609 72 M HN 0.381 nan 8.290 nan 0.000 0.467 73 K N 2.160 122.552 120.400 -0.013 0.000 2.117 73 K HA 0.265 4.562 4.320 -0.038 0.000 0.240 73 K C -0.204 176.404 176.600 0.012 0.000 1.031 73 K CA -0.507 55.776 56.287 -0.008 0.000 0.909 73 K CB 0.404 32.899 32.500 -0.008 0.000 1.097 73 K HN 0.517 nan 8.250 nan 0.000 0.492 74 K N 1.795 122.204 120.400 0.015 0.000 2.511 74 K HA -0.138 4.159 4.320 -0.038 0.000 0.280 74 K C -0.335 176.282 176.600 0.028 0.000 1.008 74 K CA 0.694 56.999 56.287 0.030 0.000 1.050 74 K CB 0.231 32.746 32.500 0.024 0.000 0.889 74 K HN 0.414 nan 8.250 nan 0.000 0.484 75 E N 1.011 121.233 120.200 0.036 0.000 3.070 75 E HA -0.237 4.090 4.350 -0.038 0.000 0.285 75 E C -0.892 175.717 176.600 0.015 0.000 0.972 75 E CA 1.059 57.478 56.400 0.031 0.000 0.915 75 E CB -1.250 28.469 29.700 0.032 0.000 1.466 75 E HN 0.725 nan 8.360 nan 0.000 0.432 76 Q N -0.810 118.990 119.800 0.000 0.000 2.241 76 Q HA 0.786 5.103 4.340 -0.038 0.000 0.262 76 Q C -0.164 175.777 176.000 -0.098 0.000 1.014 76 Q CA -0.199 55.572 55.803 -0.054 0.000 0.885 76 Q CB 2.198 30.909 28.738 -0.044 0.000 1.311 76 Q HN 0.188 nan 8.270 nan 0.000 0.461 77 A N 1.000 123.639 122.820 -0.303 0.000 2.527 77 A HA 0.740 5.037 4.320 -0.038 0.000 0.293 77 A C -2.135 175.093 177.584 -0.595 0.000 1.117 77 A CA -0.437 51.350 52.037 -0.417 0.000 0.723 77 A CB 1.599 20.271 19.000 -0.546 0.000 1.313 77 A HN 0.656 nan 8.150 nan 0.000 0.411 78 Y N 0.280 120.378 120.300 -0.337 0.000 2.482 78 Y HA 0.598 5.125 4.550 -0.039 0.000 0.334 78 Y C -0.720 175.342 175.900 0.270 0.000 1.091 78 Y CA -0.417 57.653 58.100 -0.049 0.000 1.027 78 Y CB 2.022 40.492 38.460 0.018 0.000 1.306 78 Y HN 0.685 nan 8.280 nan 0.000 0.446 79 S N 5.577 121.143 115.700 -0.224 0.000 2.532 79 S HA 0.806 5.253 4.470 -0.038 0.000 0.301 79 S C -1.372 173.016 174.600 -0.354 0.000 1.083 79 S CA -0.771 57.370 58.200 -0.098 0.000 1.025 79 S CB 1.434 64.669 63.200 0.058 0.000 1.056 79 S HN 0.576 nan 8.310 nan 0.000 0.494 80 L N 1.759 122.917 121.223 -0.108 0.000 2.408 80 L HA 0.508 4.825 4.340 -0.038 0.000 0.268 80 L C -0.581 176.122 176.870 -0.277 0.000 0.986 80 L CA -0.591 54.077 54.840 -0.286 0.000 0.820 80 L CB 2.374 44.199 42.059 -0.391 0.000 1.303 80 L HN 0.527 nan 8.230 nan 0.000 0.411 81 T N 2.488 116.836 114.554 -0.343 0.000 2.753 81 T HA 0.478 4.805 4.350 -0.038 0.000 0.297 81 T C -0.438 174.070 174.700 -0.320 0.000 0.981 81 T CA -0.212 61.765 62.100 -0.206 0.000 0.956 81 T CB 0.111 68.897 68.868 -0.135 0.000 0.936 81 T HN 0.076 nan 8.240 nan 0.000 0.463 82 F N 2.651 122.532 119.950 -0.116 0.000 2.420 82 F HA 0.308 4.812 4.527 -0.039 0.000 0.352 82 F C 1.890 177.641 175.800 -0.083 0.000 1.108 82 F CA -0.547 57.369 58.000 -0.140 0.000 1.162 82 F CB 1.265 40.198 39.000 -0.113 0.000 1.118 82 F HN 0.594 nan 8.300 nan 0.000 0.510 83 T N -1.629 112.939 114.554 0.024 0.000 3.044 83 T HA 0.225 4.552 4.350 -0.038 0.000 0.260 83 T C 0.065 174.804 174.700 0.064 0.000 1.019 83 T CA -0.229 61.884 62.100 0.023 0.000 0.921 83 T CB -0.016 68.832 68.868 -0.034 0.000 1.053 83 T HN 0.602 nan 8.240 nan 0.000 0.533 84 E N 0.452 120.726 120.200 0.124 0.000 2.343 84 E HA 0.630 4.957 4.350 -0.038 0.000 0.278 84 E C -1.051 175.700 176.600 0.250 0.000 0.910 84 E CA -1.023 55.471 56.400 0.156 0.000 0.757 84 E CB 2.086 31.875 29.700 0.149 0.000 1.218 84 E HN 0.300 nan 8.360 nan 0.000 0.435 85 A N 2.123 125.050 122.820 0.179 0.000 2.498 85 A HA 0.623 4.920 4.320 -0.038 0.000 0.239 85 A C 0.547 178.212 177.584 0.135 0.000 1.068 85 A CA 1.021 53.148 52.037 0.150 0.000 0.766 85 A CB 0.190 19.235 19.000 0.075 0.000 1.003 85 A HN 0.810 nan 8.150 nan 0.000 0.497 86 G N -0.337 108.462 108.800 -0.001 0.000 2.327 86 G HA2 0.481 4.418 3.960 -0.038 0.000 0.291 86 G HA3 0.481 4.418 3.960 -0.038 0.000 0.291 86 G C -0.943 173.615 174.900 -0.570 0.000 1.290 86 G CA -0.052 44.846 45.100 -0.338 0.000 0.857 86 G HN 0.947 nan 8.290 nan 0.000 0.520 87 T N 0.768 114.881 114.554 -0.734 0.000 2.840 87 T HA 0.597 4.925 4.350 -0.038 0.000 0.287 87 T C -1.685 172.730 174.700 -0.475 0.000 0.991 87 T CA -0.064 61.759 62.100 -0.460 0.000 0.964 87 T CB 0.821 69.559 68.868 -0.217 0.000 0.954 87 T HN 0.399 nan 8.240 nan 0.000 0.438 88 Y N 1.911 122.307 120.300 0.160 0.000 2.447 88 Y HA 0.378 4.904 4.550 -0.039 0.000 0.325 88 Y C 0.114 176.265 175.900 0.418 0.000 0.976 88 Y CA -1.427 56.885 58.100 0.353 0.000 1.280 88 Y CB 0.626 39.374 38.460 0.481 0.000 1.104 88 Y HN 0.492 nan 8.280 nan 0.000 0.486 89 D N 2.712 123.331 120.400 0.364 0.000 2.304 89 D HA 0.275 4.893 4.640 -0.038 0.000 0.247 89 D C -0.488 175.842 176.300 0.050 0.000 1.089 89 D CA 0.314 54.401 54.000 0.144 0.000 0.910 89 D CB 0.856 41.685 40.800 0.049 0.000 1.199 89 D HN 0.507 nan 8.370 nan 0.000 0.426 90 Y N -1.567 118.540 120.300 -0.322 0.000 2.655 90 Y HA 0.618 5.146 4.550 -0.036 0.000 0.336 90 Y C -0.587 175.152 175.900 -0.268 0.000 1.154 90 Y CA -1.127 56.576 58.100 -0.661 0.000 1.055 90 Y CB 1.374 38.909 38.460 -1.542 0.000 1.295 90 Y HN 0.482 nan 8.280 nan 0.000 0.465 91 H N -0.530 118.439 119.070 -0.167 0.000 2.966 91 H HA 0.543 5.075 4.556 -0.040 0.000 0.330 91 H C -1.446 173.950 175.328 0.114 0.000 1.292 91 H CA -1.367 54.661 56.048 -0.033 0.000 1.127 91 H CB 1.530 31.223 29.762 -0.115 0.000 1.863 91 H HN 1.067 nan 8.280 nan 0.000 0.543 92 C N 2.251 121.629 119.300 0.130 0.000 2.347 92 C HA 0.245 4.682 4.460 -0.038 0.000 0.353 92 C C 1.825 176.828 174.990 0.021 0.000 1.273 92 C CA 0.354 59.401 59.018 0.049 0.000 1.861 92 C CB -0.563 27.221 27.740 0.075 0.000 2.420 92 C HN 0.870 nan 8.230 nan 0.000 0.542 93 T N 4.019 118.556 114.554 -0.029 0.000 2.720 93 T HA -0.155 4.172 4.350 -0.038 0.000 0.268 93 T C 1.889 176.575 174.700 -0.023 0.000 1.037 93 T CA 2.024 64.170 62.100 0.076 0.000 1.144 93 T CB -0.131 68.774 68.868 0.062 0.000 0.864 93 T HN 0.916 nan 8.240 nan 0.000 0.444 94 A N 0.758 123.459 122.820 -0.198 0.000 1.970 94 A HA 0.023 4.320 4.320 -0.038 0.000 0.216 94 A C 0.808 178.058 177.584 -0.555 0.000 1.170 94 A CA 0.799 52.579 52.037 -0.428 0.000 0.645 94 A CB -0.318 18.274 19.000 -0.680 0.000 0.816 94 A HN 0.700 nan 8.150 nan 0.000 0.447 95 H N -1.062 117.909 119.070 -0.165 0.000 2.348 95 H HA 0.247 4.785 4.556 -0.030 0.000 0.232 95 H C -2.151 172.778 175.328 -0.665 0.000 1.419 95 H CA -1.677 54.050 56.048 -0.535 0.000 1.416 95 H CB 0.797 30.104 29.762 -0.757 0.000 1.510 95 H HN 0.261 nan 8.280 nan 0.000 0.507 96 P HA -0.179 nan 4.420 nan 0.000 0.230 96 P C 1.030 178.279 177.300 -0.085 0.000 1.158 96 P CA 0.706 63.763 63.100 -0.072 0.000 0.769 96 P CB -0.198 31.466 31.700 -0.060 0.000 0.807 97 F N -1.899 118.093 119.950 0.070 0.000 2.546 97 F HA 0.147 4.668 4.527 -0.010 0.000 0.298 97 F C 1.139 176.960 175.800 0.035 0.000 1.120 97 F CA -0.222 57.798 58.000 0.033 0.000 1.456 97 F CB -1.560 37.455 39.000 0.023 0.000 1.088 97 F HN -0.268 nan 8.300 nan 0.000 0.572 98 M N 2.791 122.240 119.600 -0.252 0.000 2.108 98 M HA 0.321 4.778 4.480 -0.038 0.000 0.347 98 M C -0.368 175.998 176.300 0.111 0.000 1.326 98 M CA 0.262 55.495 55.300 -0.111 0.000 1.126 98 M CB 0.633 32.997 32.600 -0.393 0.000 1.606 98 M HN -0.032 nan 8.290 nan 0.000 0.462 99 R N 1.956 122.541 120.500 0.141 0.000 2.686 99 R HA 0.853 5.170 4.340 -0.038 0.000 0.286 99 R C -0.356 175.877 176.300 -0.112 0.000 0.969 99 R CA -0.678 55.427 56.100 0.009 0.000 0.898 99 R CB 2.256 32.539 30.300 -0.028 0.000 1.183 99 R HN 0.877 nan 8.270 nan 0.000 0.456 100 G N 0.722 109.109 108.800 -0.688 0.000 2.682 100 G HA2 0.625 4.562 3.960 -0.038 0.000 0.290 100 G HA3 0.625 4.562 3.960 -0.038 0.000 0.290 100 G C -1.529 172.842 174.900 -0.881 0.000 1.425 100 G CA -0.754 43.813 45.100 -0.888 0.000 0.807 100 G HN 0.472 nan 8.290 nan 0.000 0.482 101 K N -1.359 118.857 120.400 -0.308 0.000 2.532 101 K HA 0.725 5.022 4.320 -0.038 0.000 0.265 101 K C -1.760 174.986 176.600 0.243 0.000 0.948 101 K CA -0.903 55.408 56.287 0.041 0.000 0.842 101 K CB 2.441 34.937 32.500 -0.005 0.000 1.392 101 K HN 0.361 nan 8.250 nan 0.000 0.436 102 V N 2.051 122.158 119.914 0.321 0.000 2.417 102 V HA 0.328 4.425 4.120 -0.038 0.000 0.291 102 V C -0.645 175.425 176.094 -0.040 0.000 1.024 102 V CA -0.875 61.472 62.300 0.078 0.000 0.861 102 V CB 1.581 33.344 31.823 -0.099 0.000 0.985 102 V HN 0.596 nan 8.190 nan 0.000 0.436 103 V N 5.848 125.620 119.914 -0.238 0.000 2.350 103 V HA 0.401 4.498 4.120 -0.038 0.000 0.276 103 V C -0.076 175.907 176.094 -0.184 0.000 1.028 103 V CA -0.517 61.613 62.300 -0.284 0.000 0.860 103 V CB 1.614 33.085 31.823 -0.586 0.000 0.990 103 V HN 0.617 nan 8.190 nan 0.000 0.453 104 V N 6.333 126.211 119.914 -0.060 0.000 2.370 104 V HA 0.629 4.726 4.120 -0.038 0.000 0.283 104 V C 0.074 176.191 176.094 0.037 0.000 1.023 104 V CA -0.291 62.015 62.300 0.009 0.000 0.857 104 V CB 1.127 33.037 31.823 0.144 0.000 0.985 104 V HN 1.087 nan 8.190 nan 0.000 0.443 105 E N 0.000 120.225 120.200 0.041 0.000 2.725 105 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 105 E CA 0.000 56.429 56.400 0.048 0.000 0.976 105 E CB 0.000 29.735 29.700 0.058 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440