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 2idu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE XPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFQRG 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 0.000 176.277 176.300 -0.039 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.757 40.800 -0.073 0.000 0.688 2 K N -0.339 120.015 120.400 -0.076 0.000 2.374 2 K HA 0.751 5.118 4.320 0.079 0.000 0.202 2 K C -0.525 175.925 176.600 -0.250 0.000 1.040 2 K CA -0.054 56.185 56.287 -0.080 0.000 1.085 2 K CB 1.540 34.062 32.500 0.037 0.000 0.873 2 K HN 0.379 nan 8.250 nan 0.000 0.539 3 A N 0.123 122.752 122.820 -0.319 0.000 2.606 3 A HA 0.632 4.999 4.320 0.079 0.000 0.293 3 A C -0.861 176.534 177.584 -0.315 0.000 1.082 3 A CA -0.752 51.005 52.037 -0.467 0.000 0.685 3 A CB 1.072 19.558 19.000 -0.856 0.000 1.284 3 A HN 0.076 nan 8.150 nan 0.000 0.408 4 T N -1.269 113.106 114.554 -0.299 0.000 2.924 4 T HA 0.765 5.162 4.350 0.079 0.000 0.291 4 T C -0.586 173.969 174.700 -0.241 0.000 1.045 4 T CA -0.523 61.449 62.100 -0.214 0.000 1.015 4 T CB 1.082 69.860 68.868 -0.149 0.000 1.103 4 T HN 0.549 nan 8.240 nan 0.000 0.496 5 I N 2.990 123.454 120.570 -0.177 0.000 2.359 5 I HA 0.289 4.506 4.170 0.079 0.000 0.284 5 I C -1.641 174.400 176.117 -0.127 0.000 1.018 5 I CA -2.389 58.808 61.300 -0.172 0.000 1.173 5 I CB 1.795 39.740 38.000 -0.092 0.000 1.326 5 I HN 0.522 nan 8.210 nan 0.000 0.462 6 P HA -0.105 nan 4.420 nan 0.000 0.215 6 P C 0.382 177.636 177.300 -0.076 0.000 1.153 6 P CA 1.024 64.057 63.100 -0.112 0.000 0.853 6 P CB 0.299 31.921 31.700 -0.130 0.000 0.788 7 S N -0.993 114.691 115.700 -0.027 0.000 2.672 7 S HA 0.181 4.698 4.470 0.079 0.000 0.291 7 S C 0.747 175.458 174.600 0.185 0.000 1.145 7 S CA -0.628 57.615 58.200 0.071 0.000 1.013 7 S CB 0.803 64.077 63.200 0.123 0.000 1.017 7 S HN -0.134 nan 8.310 nan 0.000 0.487 8 E N 2.144 122.435 120.200 0.152 0.000 2.208 8 E HA 0.050 4.447 4.350 0.079 0.000 0.193 8 E C 0.252 176.985 176.600 0.221 0.000 0.988 8 E CA 0.587 57.100 56.400 0.188 0.000 0.828 8 E CB 0.126 29.878 29.700 0.086 0.000 0.763 8 E HN 0.486 nan 8.360 nan 0.000 0.478 9 S N 1.295 117.119 115.700 0.207 0.000 2.638 9 S HA 0.429 4.946 4.470 0.079 0.000 0.298 9 S C -2.429 172.343 174.600 0.286 0.000 1.111 9 S CA -1.376 56.928 58.200 0.174 0.000 1.027 9 S CB 1.810 65.078 63.200 0.114 0.000 1.064 9 S HN -0.088 nan 8.310 nan 0.000 0.525 10 P HA 0.447 nan 4.420 nan 0.000 0.273 10 P C -0.942 176.463 177.300 0.175 0.000 1.250 10 P CA -0.346 62.810 63.100 0.094 0.000 0.793 10 P CB 0.250 31.935 31.700 -0.026 0.000 1.011 11 F N -2.649 117.365 119.950 0.107 0.000 2.685 11 F HA 0.810 5.384 4.527 0.079 0.000 0.315 11 F C -0.780 175.062 175.800 0.070 0.000 1.126 11 F CA -2.008 56.036 58.000 0.072 0.000 0.950 11 F CB 0.381 39.417 39.000 0.060 0.000 1.360 11 F HN 0.302 nan 8.300 nan 0.000 0.469 12 A N 0.711 123.683 122.820 0.253 0.000 2.462 12 A HA 0.550 4.917 4.320 0.079 0.000 0.243 12 A C 1.272 178.946 177.584 0.151 0.000 1.076 12 A CA 0.040 52.161 52.037 0.140 0.000 0.773 12 A CB 0.063 19.140 19.000 0.129 0.000 1.010 12 A HN 1.561 nan 8.150 nan 0.000 0.493 13 A N 2.351 125.212 122.820 0.070 0.000 1.986 13 A HA 0.065 4.432 4.320 0.079 0.000 0.220 13 A C 2.258 179.909 177.584 0.112 0.000 1.171 13 A CA 2.294 54.375 52.037 0.074 0.000 0.640 13 A CB -0.926 18.104 19.000 0.050 0.000 0.811 13 A HN 1.819 nan 8.150 nan 0.000 0.451 14 A N -0.591 122.290 122.820 0.102 0.000 2.186 14 A HA -0.113 4.254 4.320 0.079 0.000 0.219 14 A C 1.558 179.207 177.584 0.108 0.000 1.159 14 A CA 1.466 53.557 52.037 0.090 0.000 0.680 14 A CB -0.340 18.701 19.000 0.069 0.000 0.787 14 A HN 0.660 nan 8.150 nan 0.000 0.467 15 E N -0.420 119.884 120.200 0.174 0.000 2.499 15 E HA 0.217 4.614 4.350 0.079 0.000 0.199 15 E C -0.678 176.019 176.600 0.161 0.000 1.016 15 E CA -0.458 56.027 56.400 0.141 0.000 0.933 15 E CB 0.628 30.419 29.700 0.151 0.000 1.050 15 E HN 0.292 nan 8.360 nan 0.000 0.462 16 V N 2.210 122.262 119.914 0.230 0.000 2.694 16 V HA 0.017 4.184 4.120 0.079 0.000 0.306 16 V C 0.727 176.874 176.094 0.089 0.000 1.054 16 V CA 0.035 62.468 62.300 0.221 0.000 1.161 16 V CB 0.702 32.638 31.823 0.189 0.000 0.916 16 V HN 0.249 nan 8.190 nan 0.000 0.490 17 A N 4.289 127.141 122.820 0.053 0.000 2.386 17 A HA 0.299 4.666 4.320 0.079 0.000 0.248 17 A C 0.157 177.745 177.584 0.007 0.000 1.082 17 A CA -0.632 51.407 52.037 0.003 0.000 0.789 17 A CB -0.001 18.984 19.000 -0.025 0.000 1.025 17 A HN 0.860 nan 8.150 nan 0.000 0.490 18 D N 0.551 120.949 120.400 -0.003 0.000 2.493 18 D HA 0.358 5.045 4.640 0.079 0.000 0.240 18 D C 1.336 177.633 176.300 -0.006 0.000 1.142 18 D CA 2.019 56.017 54.000 -0.003 0.000 0.872 18 D CB 0.492 41.288 40.800 -0.007 0.000 1.173 18 D HN 1.131 nan 8.370 nan 0.000 0.467 19 G N 1.249 110.046 108.800 -0.005 0.000 2.179 19 G HA2 -0.225 3.782 3.960 0.079 0.000 0.260 19 G HA3 -0.225 3.782 3.960 0.079 0.000 0.260 19 G C 0.542 175.436 174.900 -0.010 0.000 0.977 19 G CA 0.234 45.330 45.100 -0.008 0.000 0.641 19 G HN 0.903 nan 8.290 nan 0.000 0.533 20 A N 0.843 123.658 122.820 -0.007 0.000 2.566 20 A HA 0.464 4.831 4.320 0.079 0.000 0.245 20 A C 0.667 178.234 177.584 -0.028 0.000 1.056 20 A CA 0.487 52.518 52.037 -0.010 0.000 0.757 20 A CB 0.054 19.061 19.000 0.012 0.000 0.979 20 A HN 0.703 nan 8.150 nan 0.000 0.508 21 I N 4.616 125.153 120.570 -0.055 0.000 2.287 21 I HA 0.186 4.403 4.170 0.079 0.000 0.290 21 I C -0.042 175.990 176.117 -0.141 0.000 1.069 21 I CA -0.219 61.032 61.300 -0.083 0.000 1.237 21 I CB 0.465 38.411 38.000 -0.090 0.000 1.418 21 I HN 0.255 nan 8.210 nan 0.000 0.481 22 V N 7.498 127.347 119.914 -0.108 0.000 2.439 22 V HA 0.360 4.527 4.120 0.079 0.000 0.282 22 V C 0.245 176.255 176.094 -0.140 0.000 1.039 22 V CA -0.630 61.599 62.300 -0.118 0.000 0.913 22 V CB 2.285 34.085 31.823 -0.039 0.000 0.983 22 V HN 0.384 nan 8.190 nan 0.000 0.460 23 V N 4.481 124.259 119.914 -0.227 0.000 2.357 23 V HA 0.372 4.539 4.120 0.079 0.000 0.284 23 V C -0.184 175.940 176.094 0.049 0.000 1.018 23 V CA -0.785 61.439 62.300 -0.127 0.000 0.841 23 V CB 1.523 33.160 31.823 -0.311 0.000 0.991 23 V HN 0.796 nan 8.190 nan 0.000 0.437 24 D N 4.273 124.729 120.400 0.093 0.000 2.304 24 D HA 0.438 5.125 4.640 0.079 0.000 0.247 24 D C -0.165 176.238 176.300 0.172 0.000 1.089 24 D CA 0.093 54.164 54.000 0.118 0.000 0.910 24 D CB 2.039 42.883 40.800 0.074 0.000 1.199 24 D HN 0.366 nan 8.370 nan 0.000 0.426 25 I N 1.380 122.032 120.570 0.137 0.000 2.354 25 I HA 0.552 4.769 4.170 0.079 0.000 0.286 25 I C -0.044 176.054 176.117 -0.031 0.000 1.007 25 I CA -0.457 60.849 61.300 0.010 0.000 1.167 25 I CB 1.258 39.216 38.000 -0.069 0.000 1.320 25 I HN 0.233 nan 8.210 nan 0.000 0.458 26 A N 5.118 127.908 122.820 -0.049 0.000 2.604 26 A HA 0.652 5.019 4.320 0.079 0.000 0.295 26 A C -0.318 177.253 177.584 -0.021 0.000 1.067 26 A CA -0.762 51.272 52.037 -0.006 0.000 0.683 26 A CB 1.264 20.278 19.000 0.023 0.000 1.281 26 A HN 0.550 nan 8.150 nan 0.000 0.407 27 K N 1.942 122.343 120.400 0.001 0.000 3.071 27 K HA -0.191 4.176 4.320 0.079 0.000 0.262 27 K C 0.357 176.945 176.600 -0.020 0.000 0.977 27 K CA 1.112 57.398 56.287 -0.002 0.000 0.721 27 K CB -1.817 30.684 32.500 0.001 0.000 1.293 27 K HN 1.517 nan 8.250 nan 0.000 0.475 28 M N -2.609 116.971 119.600 -0.034 0.000 2.576 28 M HA -0.254 4.273 4.480 0.079 0.000 0.200 28 M C -0.352 175.868 176.300 -0.133 0.000 0.487 28 M CA 1.596 56.864 55.300 -0.054 0.000 0.553 28 M CB -1.635 30.976 32.600 0.017 0.000 2.042 28 M HN 0.438 nan 8.290 nan 0.000 0.758 29 K N -1.060 119.220 120.400 -0.200 0.000 2.508 29 K HA 0.563 4.930 4.320 0.079 0.000 0.260 29 K C -0.961 175.509 176.600 -0.216 0.000 0.949 29 K CA -0.772 55.403 56.287 -0.186 0.000 0.834 29 K CB 1.547 34.027 32.500 -0.033 0.000 1.365 29 K HN -0.109 nan 8.250 nan 0.000 0.437 30 Y N 2.047 122.366 120.300 0.031 0.000 2.480 30 Y HA 0.006 4.592 4.550 0.060 0.000 0.341 30 Y C 1.310 177.266 175.900 0.094 0.000 1.031 30 Y CA 0.081 58.253 58.100 0.120 0.000 1.295 30 Y CB 0.362 38.957 38.460 0.226 0.000 1.162 30 Y HN 0.613 nan 8.280 nan 0.000 0.523 31 E N 1.404 121.732 120.200 0.214 0.000 2.347 31 E HA -0.053 4.344 4.350 0.079 0.000 0.196 31 E C -0.081 176.593 176.600 0.123 0.000 1.008 31 E CA 0.816 57.292 56.400 0.127 0.000 0.852 31 E CB 0.198 29.951 29.700 0.088 0.000 0.783 31 E HN 0.512 nan 8.360 nan 0.000 0.505 32 T N 2.569 117.218 114.554 0.158 0.000 3.154 32 T HA 0.143 4.540 4.350 0.079 0.000 0.381 32 T C -1.951 172.848 174.700 0.164 0.000 1.368 32 T CA -1.269 60.906 62.100 0.125 0.000 1.155 32 T CB 1.468 70.385 68.868 0.082 0.000 1.120 32 T HN 0.033 nan 8.240 nan 0.000 0.570 33 P HA 0.036 nan 4.420 nan 0.000 0.229 33 P C 0.198 177.538 177.300 0.067 0.000 1.160 33 P CA 0.604 63.776 63.100 0.119 0.000 0.777 33 P CB 0.679 32.436 31.700 0.096 0.000 0.814 34 E N 0.239 120.490 120.200 0.085 0.000 2.279 34 E HA 0.418 4.815 4.350 0.079 0.000 0.252 34 E C -1.681 174.989 176.600 0.116 0.000 0.894 34 E CA -0.910 55.538 56.400 0.080 0.000 0.785 34 E CB 0.880 30.636 29.700 0.093 0.000 1.237 34 E HN -0.133 nan 8.360 nan 0.000 0.418 35 L N 4.911 126.175 121.223 0.068 0.000 2.322 35 L HA 0.427 4.814 4.340 0.079 0.000 0.281 35 L C -1.353 175.494 176.870 -0.039 0.000 1.014 35 L CA -0.478 54.396 54.840 0.056 0.000 0.815 35 L CB 1.425 43.487 42.059 0.005 0.000 1.247 35 L HN 0.602 nan 8.230 nan 0.000 0.421 36 H N 4.865 123.918 119.070 -0.028 0.000 2.511 36 H HA 0.662 5.244 4.556 0.044 0.000 0.328 36 H C -0.600 174.698 175.328 -0.050 0.000 1.044 36 H CA -0.433 55.594 56.048 -0.035 0.000 1.212 36 H CB 1.846 31.597 29.762 -0.020 0.000 1.428 36 H HN 0.593 nan 8.280 nan 0.000 0.483 37 V N 0.464 120.373 119.914 -0.009 0.000 3.156 37 V HA 0.576 4.743 4.120 0.079 0.000 0.311 37 V C -0.547 175.549 176.094 0.003 0.000 1.208 37 V CA -1.170 61.119 62.300 -0.018 0.000 1.063 37 V CB 2.575 34.353 31.823 -0.075 0.000 1.098 37 V HN 0.547 nan 8.190 nan 0.000 0.452 38 K N 0.542 120.952 120.400 0.017 0.000 2.123 38 K HA 0.696 5.063 4.320 0.079 0.000 0.248 38 K C -0.899 175.731 176.600 0.051 0.000 0.969 38 K CA -0.880 55.426 56.287 0.033 0.000 0.882 38 K CB 2.119 34.636 32.500 0.029 0.000 1.080 38 K HN 0.580 nan 8.250 nan 0.000 0.441 39 V N 1.885 121.836 119.914 0.062 0.000 2.644 39 V HA 0.012 4.179 4.120 0.079 0.000 0.305 39 V C 1.390 177.518 176.094 0.057 0.000 1.053 39 V CA 1.934 64.280 62.300 0.077 0.000 1.186 39 V CB 0.196 32.059 31.823 0.067 0.000 0.895 39 V HN 1.170 nan 8.190 nan 0.000 0.490 40 G N 3.686 112.524 108.800 0.064 0.000 2.213 40 G HA2 -0.181 3.826 3.960 0.079 0.000 0.236 40 G HA3 -0.181 3.826 3.960 0.079 0.000 0.236 40 G C -0.061 174.861 174.900 0.038 0.000 0.991 40 G CA 0.023 45.144 45.100 0.036 0.000 0.629 40 G HN 0.671 nan 8.290 nan 0.000 0.517 41 D N 1.335 121.773 120.400 0.063 0.000 2.341 41 D HA 0.519 5.206 4.640 0.079 0.000 0.245 41 D C 0.381 176.733 176.300 0.087 0.000 1.106 41 D CA 0.623 54.656 54.000 0.055 0.000 0.905 41 D CB 1.090 41.915 40.800 0.042 0.000 1.202 41 D HN 0.073 nan 8.370 nan 0.000 0.426 42 T N 1.236 115.812 114.554 0.036 0.000 2.749 42 T HA 0.367 4.764 4.350 0.079 0.000 0.287 42 T C 0.047 174.747 174.700 -0.000 0.000 0.970 42 T CA -0.603 61.508 62.100 0.018 0.000 0.980 42 T CB 0.978 69.833 68.868 -0.021 0.000 0.924 42 T HN -0.036 nan 8.240 nan 0.000 0.456 43 V N 4.070 123.988 119.914 0.007 0.000 2.472 43 V HA 0.493 4.660 4.120 0.079 0.000 0.290 43 V C 0.356 176.296 176.094 -0.257 0.000 1.037 43 V CA -0.582 61.594 62.300 -0.207 0.000 0.908 43 V CB 1.753 33.386 31.823 -0.316 0.000 0.985 43 V HN 0.941 nan 8.190 nan 0.000 0.454 44 T N 4.445 118.819 114.554 -0.300 0.000 2.809 44 T HA 0.386 4.783 4.350 0.079 0.000 0.284 44 T C -0.670 173.926 174.700 -0.173 0.000 0.992 44 T CA -0.306 61.737 62.100 -0.094 0.000 0.957 44 T CB 0.663 69.555 68.868 0.039 0.000 0.942 44 T HN 0.564 nan 8.240 nan 0.000 0.439 45 W N 3.619 124.958 121.300 0.065 0.000 2.365 45 W HA 0.574 5.282 4.660 0.080 0.000 0.316 45 W C -0.295 176.255 176.519 0.053 0.000 1.164 45 W CA -0.894 56.504 57.345 0.089 0.000 1.204 45 W CB 0.739 30.279 29.460 0.134 0.000 1.213 45 W HN 0.413 nan 8.180 nan 0.000 0.539 46 I N 3.288 124.003 120.570 0.241 0.000 2.447 46 I HA 0.060 4.277 4.170 0.079 0.000 0.287 46 I C -0.022 176.185 176.117 0.150 0.000 1.023 46 I CA -0.846 60.536 61.300 0.136 0.000 1.083 46 I CB 1.620 39.667 38.000 0.077 0.000 1.245 46 I HN 0.240 nan 8.210 nan 0.000 0.434 47 N N 5.743 124.523 118.700 0.134 0.000 2.411 47 N HA 0.169 4.956 4.740 0.079 0.000 0.259 47 N C 0.590 176.165 175.510 0.109 0.000 1.103 47 N CA -0.068 53.071 53.050 0.149 0.000 0.954 47 N CB 0.889 39.482 38.487 0.176 0.000 1.085 47 N HN 0.377 nan 8.380 nan 0.000 0.485 48 R N 1.663 122.223 120.500 0.100 0.000 2.334 48 R HA 0.116 4.503 4.340 0.079 0.000 0.216 48 R C -0.057 176.288 176.300 0.076 0.000 0.905 48 R CA 0.177 56.322 56.100 0.075 0.000 1.064 48 R CB -0.288 30.048 30.300 0.060 0.000 1.046 48 R HN 0.773 nan 8.270 nan 0.000 0.508 49 E N -0.797 119.467 120.200 0.107 0.000 2.378 49 E HA 0.698 5.095 4.350 0.079 0.000 0.265 49 E C -0.795 175.849 176.600 0.073 0.000 0.932 49 E CA -0.977 55.477 56.400 0.091 0.000 0.795 49 E CB 1.306 31.068 29.700 0.104 0.000 1.296 49 E HN -0.105 nan 8.360 nan 0.000 0.438 53 H N 0.774 119.854 119.070 0.016 0.000 3.016 53 H HA 0.596 5.206 4.556 0.090 0.000 0.362 53 H C -0.558 174.742 175.328 -0.046 0.000 1.233 53 H CA -0.550 55.503 56.048 0.008 0.000 1.124 53 H CB 2.673 32.456 29.762 0.035 0.000 1.850 53 H HN 0.652 nan 8.280 nan 0.000 0.549 54 N N -0.317 118.426 118.700 0.072 0.000 3.278 54 N HA 0.408 5.195 4.740 0.079 0.000 0.307 54 N C -1.079 174.387 175.510 -0.073 0.000 1.551 54 N CA -0.596 52.409 53.050 -0.076 0.000 0.794 54 N CB 1.286 39.660 38.487 -0.188 0.000 1.770 54 N HN 0.336 nan 8.380 nan 0.000 0.612 55 V N -3.211 116.537 119.914 -0.276 0.000 2.656 55 V HA 0.652 4.819 4.120 0.079 0.000 0.307 55 V C -0.999 174.937 176.094 -0.263 0.000 1.051 55 V CA -0.601 61.450 62.300 -0.415 0.000 0.893 55 V CB 1.204 32.389 31.823 -1.063 0.000 0.999 55 V HN 0.987 nan 8.190 nan 0.000 0.426 56 H N 3.922 122.712 119.070 -0.467 0.000 2.934 56 H HA 0.675 5.277 4.556 0.077 0.000 0.340 56 H C -2.083 173.019 175.328 -0.376 0.000 1.008 56 H CA -0.872 54.950 56.048 -0.377 0.000 1.317 56 H CB 1.601 30.994 29.762 -0.615 0.000 1.670 56 H HN 0.678 nan 8.280 nan 0.000 0.516 57 F N 5.495 125.579 119.950 0.224 0.000 2.426 57 F HA 0.237 4.808 4.527 0.073 0.000 0.348 57 F C 0.365 176.318 175.800 0.256 0.000 1.124 57 F CA -0.837 57.292 58.000 0.214 0.000 1.008 57 F CB 1.337 40.436 39.000 0.165 0.000 1.139 57 F HN 0.299 nan 8.300 nan 0.000 0.452 58 V N 1.063 121.177 119.914 0.333 0.000 3.319 58 V HA 0.713 4.880 4.120 0.079 0.000 0.303 58 V C 0.623 176.854 176.094 0.227 0.000 1.094 58 V CA -1.163 61.291 62.300 0.257 0.000 1.106 58 V CB 0.374 32.288 31.823 0.152 0.000 1.099 58 V HN 0.943 nan 8.190 nan 0.000 0.476 59 A N 1.676 124.599 122.820 0.171 0.000 2.531 59 A HA 0.496 4.864 4.320 0.079 0.000 0.236 59 A C 1.559 179.216 177.584 0.122 0.000 1.062 59 A CA 0.590 52.703 52.037 0.128 0.000 0.760 59 A CB -0.816 18.241 19.000 0.095 0.000 0.995 59 A HN 2.837 nan 8.150 nan 0.000 0.501 60 G N 0.642 109.509 108.800 0.112 0.000 2.175 60 G HA2 -0.230 3.777 3.960 0.079 0.000 0.244 60 G HA3 -0.230 3.777 3.960 0.079 0.000 0.244 60 G C 0.737 175.725 174.900 0.147 0.000 0.982 60 G CA 0.625 45.789 45.100 0.107 0.000 0.641 60 G HN 1.181 nan 8.290 nan 0.000 0.527 61 V N 0.470 120.505 119.914 0.202 0.000 2.398 61 V HA 0.263 4.430 4.120 0.079 0.000 0.236 61 V C 2.516 178.821 176.094 0.352 0.000 1.054 61 V CA 1.720 64.204 62.300 0.306 0.000 1.060 61 V CB -0.333 31.731 31.823 0.402 0.000 0.707 61 V HN 0.275 nan 8.190 nan 0.000 0.480 62 L N -0.384 120.948 121.223 0.182 0.000 2.558 62 L HA 0.469 4.856 4.340 0.079 0.000 0.225 62 L C 0.860 177.716 176.870 -0.024 0.000 1.128 62 L CA 0.763 55.578 54.840 -0.042 0.000 0.868 62 L CB -0.008 41.850 42.059 -0.336 0.000 1.006 62 L HN 0.555 nan 8.230 nan 0.000 0.454 63 G N -1.008 107.817 108.800 0.043 0.000 2.321 63 G HA2 0.055 4.062 3.960 0.079 0.000 0.296 63 G HA3 0.055 4.062 3.960 0.079 0.000 0.296 63 G C -0.258 174.670 174.900 0.046 0.000 1.287 63 G CA -0.539 44.576 45.100 0.025 0.000 0.846 63 G HN -0.045 nan 8.290 nan 0.000 0.508 64 E N -0.299 119.920 120.200 0.032 0.000 2.051 64 E HA 0.110 4.507 4.350 0.079 0.000 0.192 64 E C 1.644 178.270 176.600 0.044 0.000 0.991 64 E CA 1.197 57.620 56.400 0.038 0.000 0.799 64 E CB -0.003 29.712 29.700 0.025 0.000 0.748 64 E HN 0.673 nan 8.360 nan 0.000 0.449 65 A N 1.114 123.954 122.820 0.034 0.000 2.304 65 A HA 0.554 4.921 4.320 0.079 0.000 0.271 65 A C 0.019 177.642 177.584 0.065 0.000 1.091 65 A CA -0.103 51.958 52.037 0.040 0.000 0.812 65 A CB 0.544 19.555 19.000 0.018 0.000 1.056 65 A HN 0.209 nan 8.150 nan 0.000 0.489 66 A N 0.387 123.259 122.820 0.086 0.000 2.531 66 A HA 0.426 4.793 4.320 0.079 0.000 0.236 66 A C -0.018 177.608 177.584 0.071 0.000 1.062 66 A CA 0.030 52.147 52.037 0.133 0.000 0.760 66 A CB -0.150 18.951 19.000 0.169 0.000 0.995 66 A HN 1.188 nan 8.150 nan 0.000 0.501 67 L N 2.568 123.861 121.223 0.118 0.000 2.283 67 L HA 0.370 4.757 4.340 0.079 0.000 0.281 67 L C 0.227 177.100 176.870 0.006 0.000 1.033 67 L CA -0.289 54.582 54.840 0.051 0.000 0.848 67 L CB 0.467 42.537 42.059 0.018 0.000 1.226 67 L HN 0.752 nan 8.230 nan 0.000 0.429 68 K N 4.541 124.826 120.400 -0.191 0.000 2.299 68 K HA 0.402 4.769 4.320 0.079 0.000 0.268 68 K C 0.224 176.653 176.600 -0.286 0.000 1.075 68 K CA -0.470 55.564 56.287 -0.422 0.000 0.936 68 K CB 0.935 33.089 32.500 -0.577 0.000 1.228 68 K HN 0.708 nan 8.250 nan 0.000 0.454 69 G N 4.343 112.966 108.800 -0.295 0.000 2.636 69 G HA2 0.149 4.156 3.960 0.079 0.000 0.246 69 G HA3 0.149 4.156 3.960 0.079 0.000 0.246 69 G C -2.316 172.295 174.900 -0.482 0.000 1.216 69 G CA -0.967 43.831 45.100 -0.504 0.000 0.854 69 G HN 0.488 nan 8.290 nan 0.000 0.572 70 P HA 0.122 nan 4.420 nan 0.000 0.274 70 P C -0.167 176.951 177.300 -0.304 0.000 1.231 70 P CA -0.406 62.485 63.100 -0.348 0.000 0.790 70 P CB 0.778 32.307 31.700 -0.284 0.000 0.951 71 M N 2.309 121.795 119.600 -0.189 0.000 2.246 71 M HA 0.190 4.717 4.480 0.079 0.000 0.350 71 M C 0.541 176.780 176.300 -0.102 0.000 1.406 71 M CA 0.598 55.816 55.300 -0.136 0.000 1.089 71 M CB -0.824 31.709 32.600 -0.110 0.000 1.782 71 M HN 0.349 nan 8.290 nan 0.000 0.457 72 M N 3.647 123.207 119.600 -0.067 0.000 2.108 72 M HA 0.254 4.781 4.480 0.079 0.000 0.354 72 M C 0.504 176.801 176.300 -0.004 0.000 1.229 72 M CA -0.131 55.153 55.300 -0.026 0.000 1.081 72 M CB 1.003 33.615 32.600 0.020 0.000 1.606 72 M HN 0.484 nan 8.290 nan 0.000 0.467 73 K N 1.744 122.139 120.400 -0.008 0.000 2.140 73 K HA 0.242 4.609 4.320 0.079 0.000 0.237 73 K C -0.003 176.611 176.600 0.023 0.000 1.045 73 K CA -0.696 55.591 56.287 0.000 0.000 0.896 73 K CB 0.518 33.016 32.500 -0.003 0.000 1.122 73 K HN 0.486 nan 8.250 nan 0.000 0.503 74 K N 1.787 122.202 120.400 0.026 0.000 2.511 74 K HA -0.148 4.219 4.320 0.079 0.000 0.280 74 K C -0.473 176.147 176.600 0.035 0.000 1.008 74 K CA 0.677 56.988 56.287 0.040 0.000 1.050 74 K CB 0.221 32.741 32.500 0.033 0.000 0.889 74 K HN 0.476 nan 8.250 nan 0.000 0.484 75 E N 1.189 121.414 120.200 0.042 0.000 2.868 75 E HA -0.236 4.161 4.350 0.079 0.000 0.278 75 E C -0.897 175.715 176.600 0.020 0.000 1.009 75 E CA 1.031 57.453 56.400 0.036 0.000 0.856 75 E CB -1.265 28.457 29.700 0.036 0.000 1.428 75 E HN 0.714 nan 8.360 nan 0.000 0.423 76 Q N -0.943 118.860 119.800 0.006 0.000 2.306 76 Q HA 0.815 5.202 4.340 0.079 0.000 0.269 76 Q C -0.257 175.686 176.000 -0.095 0.000 1.053 76 Q CA -0.329 55.444 55.803 -0.051 0.000 0.879 76 Q CB 2.320 31.030 28.738 -0.046 0.000 1.344 76 Q HN 0.181 nan 8.270 nan 0.000 0.464 77 A N 0.836 123.474 122.820 -0.303 0.000 2.527 77 A HA 0.753 5.120 4.320 0.079 0.000 0.293 77 A C -2.141 175.084 177.584 -0.599 0.000 1.117 77 A CA -0.422 51.373 52.037 -0.402 0.000 0.723 77 A CB 1.607 20.297 19.000 -0.516 0.000 1.313 77 A HN 0.648 nan 8.150 nan 0.000 0.411 78 Y N 0.247 120.352 120.300 -0.325 0.000 2.482 78 Y HA 0.605 5.199 4.550 0.074 0.000 0.334 78 Y C -0.685 175.367 175.900 0.253 0.000 1.091 78 Y CA -0.436 57.629 58.100 -0.058 0.000 1.027 78 Y CB 2.037 40.502 38.460 0.007 0.000 1.306 78 Y HN 0.697 nan 8.280 nan 0.000 0.446 79 S N 5.389 120.934 115.700 -0.259 0.000 2.566 79 S HA 0.819 5.336 4.470 0.079 0.000 0.298 79 S C -1.444 172.929 174.600 -0.378 0.000 1.083 79 S CA -0.791 57.339 58.200 -0.117 0.000 0.978 79 S CB 1.546 64.770 63.200 0.039 0.000 1.073 79 S HN 0.577 nan 8.310 nan 0.000 0.491 80 L N 1.625 122.769 121.223 -0.133 0.000 2.431 80 L HA 0.507 4.894 4.340 0.079 0.000 0.266 80 L C -0.663 176.015 176.870 -0.320 0.000 0.978 80 L CA -0.587 54.064 54.840 -0.316 0.000 0.822 80 L CB 2.439 44.245 42.059 -0.422 0.000 1.310 80 L HN 0.529 nan 8.230 nan 0.000 0.409 81 T N 2.448 116.782 114.554 -0.367 0.000 2.743 81 T HA 0.488 4.885 4.350 0.079 0.000 0.292 81 T C -0.463 174.023 174.700 -0.356 0.000 0.972 81 T CA -0.200 61.763 62.100 -0.228 0.000 0.967 81 T CB 0.165 68.943 68.868 -0.150 0.000 0.926 81 T HN 0.081 nan 8.240 nan 0.000 0.459 82 F N 2.640 122.513 119.950 -0.129 0.000 2.420 82 F HA 0.303 4.885 4.527 0.091 0.000 0.352 82 F C 1.892 177.636 175.800 -0.095 0.000 1.108 82 F CA -0.572 57.332 58.000 -0.160 0.000 1.162 82 F CB 1.261 40.178 39.000 -0.139 0.000 1.118 82 F HN 0.604 nan 8.300 nan 0.000 0.510 83 T N -1.682 112.884 114.554 0.020 0.000 3.010 83 T HA 0.220 4.617 4.350 0.079 0.000 0.257 83 T C 0.109 174.847 174.700 0.064 0.000 1.020 83 T CA -0.203 61.909 62.100 0.020 0.000 0.938 83 T CB 0.039 68.887 68.868 -0.034 0.000 1.049 83 T HN 0.586 nan 8.240 nan 0.000 0.522 84 E N 0.439 120.713 120.200 0.124 0.000 2.331 84 E HA 0.635 5.032 4.350 0.079 0.000 0.275 84 E C -0.999 175.752 176.600 0.251 0.000 0.895 84 E CA -1.013 55.482 56.400 0.158 0.000 0.753 84 E CB 2.072 31.866 29.700 0.157 0.000 1.216 84 E HN 0.311 nan 8.360 nan 0.000 0.434 85 A N 2.120 125.045 122.820 0.175 0.000 2.498 85 A HA 0.606 4.973 4.320 0.079 0.000 0.239 85 A C 0.552 178.214 177.584 0.130 0.000 1.068 85 A CA 1.032 53.158 52.037 0.149 0.000 0.766 85 A CB 0.136 19.180 19.000 0.074 0.000 1.003 85 A HN 0.798 nan 8.150 nan 0.000 0.497 86 G N -0.375 108.427 108.800 0.002 0.000 2.317 86 G HA2 0.489 4.496 3.960 0.079 0.000 0.293 86 G HA3 0.489 4.496 3.960 0.079 0.000 0.293 86 G C -0.965 173.603 174.900 -0.553 0.000 1.287 86 G CA -0.061 44.835 45.100 -0.340 0.000 0.850 86 G HN 0.957 nan 8.290 nan 0.000 0.515 87 T N 0.838 114.962 114.554 -0.717 0.000 2.847 87 T HA 0.576 4.973 4.350 0.079 0.000 0.291 87 T C -1.645 172.784 174.700 -0.453 0.000 0.998 87 T CA -0.063 61.773 62.100 -0.440 0.000 0.967 87 T CB 0.788 69.531 68.868 -0.209 0.000 0.954 87 T HN 0.393 nan 8.240 nan 0.000 0.441 88 Y N 1.919 122.309 120.300 0.149 0.000 2.555 88 Y HA 0.319 4.911 4.550 0.070 0.000 0.326 88 Y C 0.519 176.668 175.900 0.414 0.000 0.984 88 Y CA -1.230 57.078 58.100 0.347 0.000 1.298 88 Y CB 0.614 39.359 38.460 0.476 0.000 1.094 88 Y HN 0.536 nan 8.280 nan 0.000 0.500 89 D N 2.908 123.523 120.400 0.358 0.000 2.304 89 D HA 0.213 4.900 4.640 0.079 0.000 0.247 89 D C -0.565 175.776 176.300 0.069 0.000 1.089 89 D CA 0.359 54.445 54.000 0.145 0.000 0.910 89 D CB 1.447 42.278 40.800 0.052 0.000 1.199 89 D HN 0.557 nan 8.370 nan 0.000 0.426 90 Y N -1.328 118.791 120.300 -0.302 0.000 2.655 90 Y HA 0.510 5.093 4.550 0.055 0.000 0.336 90 Y C -0.595 175.152 175.900 -0.255 0.000 1.154 90 Y CA -1.074 56.654 58.100 -0.621 0.000 1.055 90 Y CB 1.462 38.999 38.460 -1.538 0.000 1.295 90 Y HN 0.440 nan 8.280 nan 0.000 0.465 91 H N -0.458 118.517 119.070 -0.158 0.000 2.960 91 H HA 0.549 5.150 4.556 0.076 0.000 0.338 91 H C -1.469 173.931 175.328 0.120 0.000 1.261 91 H CA -1.310 54.718 56.048 -0.033 0.000 1.136 91 H CB 1.572 31.258 29.762 -0.126 0.000 1.875 91 H HN 1.055 nan 8.280 nan 0.000 0.550 92 C N 2.431 121.826 119.300 0.159 0.000 2.325 92 C HA 0.241 4.748 4.460 0.079 0.000 0.347 92 C C 1.831 176.829 174.990 0.013 0.000 1.263 92 C CA 0.337 59.397 59.018 0.071 0.000 1.806 92 C CB -0.610 27.188 27.740 0.097 0.000 2.405 92 C HN 0.876 nan 8.230 nan 0.000 0.537 93 T N 6.233 120.759 114.554 -0.046 0.000 2.635 93 T HA -0.107 4.290 4.350 0.079 0.000 0.267 93 T C -0.637 174.032 174.700 -0.052 0.000 1.040 93 T CA 2.308 64.444 62.100 0.060 0.000 1.156 93 T CB -0.906 67.994 68.868 0.054 0.000 0.863 93 T HN 0.781 nan 8.240 nan 0.000 0.430 94 P HA -0.022 nan 4.420 nan 0.000 0.229 94 P C -0.327 176.669 177.300 -0.506 0.000 1.160 94 P CA 1.124 63.971 63.100 -0.422 0.000 0.777 94 P CB -0.134 31.170 31.700 -0.660 0.000 0.814 95 H N 0.156 119.096 119.070 -0.216 0.000 2.380 95 H HA 0.229 4.832 4.556 0.077 0.000 0.231 95 H C -1.802 173.056 175.328 -0.784 0.000 1.415 95 H CA -1.901 53.730 56.048 -0.694 0.000 1.433 95 H CB 0.884 30.180 29.762 -0.777 0.000 1.544 95 H HN 0.058 nan 8.280 nan 0.000 0.503 96 P HA -0.191 nan 4.420 nan 0.000 0.225 96 P C 1.162 178.369 177.300 -0.155 0.000 1.148 96 P CA 0.800 63.804 63.100 -0.161 0.000 0.779 96 P CB -0.132 31.482 31.700 -0.144 0.000 0.780 97 F N -0.269 119.714 119.950 0.054 0.000 2.546 97 F HA 0.047 4.619 4.527 0.075 0.000 0.298 97 F C 1.185 177.007 175.800 0.036 0.000 1.120 97 F CA -0.169 57.847 58.000 0.027 0.000 1.456 97 F CB -1.488 37.523 39.000 0.018 0.000 1.088 97 F HN -0.101 nan 8.300 nan 0.000 0.572 98 Q N 2.667 122.373 119.800 -0.157 0.000 2.390 98 Q HA 0.332 4.719 4.340 0.079 0.000 0.249 98 Q C -0.705 175.363 176.000 0.113 0.000 0.996 98 Q CA -0.440 55.333 55.803 -0.050 0.000 0.899 98 Q CB 0.599 29.179 28.738 -0.262 0.000 1.216 98 Q HN 0.337 nan 8.270 nan 0.000 0.465 99 R N 2.018 122.602 120.500 0.141 0.000 2.807 99 R HA 0.794 5.181 4.340 0.079 0.000 0.276 99 R C -0.502 175.741 176.300 -0.094 0.000 0.979 99 R CA -0.757 55.360 56.100 0.029 0.000 0.928 99 R CB 2.225 32.504 30.300 -0.035 0.000 1.191 99 R HN 0.740 nan 8.270 nan 0.000 0.471 100 G N 0.512 108.913 108.800 -0.666 0.000 2.645 100 G HA2 0.555 4.562 3.960 0.079 0.000 0.292 100 G HA3 0.555 4.562 3.960 0.079 0.000 0.292 100 G C -1.688 172.695 174.900 -0.862 0.000 1.415 100 G CA -0.771 43.828 45.100 -0.836 0.000 0.785 100 G HN 0.518 nan 8.290 nan 0.000 0.483 101 K N -1.470 118.749 120.400 -0.301 0.000 2.551 101 K HA 0.728 5.095 4.320 0.079 0.000 0.269 101 K C -1.810 174.944 176.600 0.257 0.000 0.949 101 K CA -0.902 55.422 56.287 0.061 0.000 0.849 101 K CB 2.411 34.913 32.500 0.003 0.000 1.411 101 K HN 0.395 nan 8.250 nan 0.000 0.432 102 V N 2.121 122.232 119.914 0.328 0.000 2.409 102 V HA 0.335 4.502 4.120 0.079 0.000 0.291 102 V C -0.675 175.394 176.094 -0.041 0.000 1.020 102 V CA -0.866 61.481 62.300 0.078 0.000 0.848 102 V CB 1.561 33.318 31.823 -0.110 0.000 0.990 102 V HN 0.598 nan 8.190 nan 0.000 0.430 103 V N 5.890 125.657 119.914 -0.245 0.000 2.370 103 V HA 0.454 4.622 4.120 0.079 0.000 0.279 103 V C -0.090 175.881 176.094 -0.205 0.000 1.029 103 V CA -0.490 61.633 62.300 -0.295 0.000 0.870 103 V CB 1.728 33.182 31.823 -0.615 0.000 0.984 103 V HN 0.615 nan 8.190 nan 0.000 0.451 104 V N 5.504 125.377 119.914 -0.068 0.000 2.417 104 V HA 0.520 4.687 4.120 0.079 0.000 0.291 104 V C 0.057 176.173 176.094 0.037 0.000 1.024 104 V CA -0.589 61.712 62.300 0.003 0.000 0.861 104 V CB 1.547 33.453 31.823 0.138 0.000 0.985 104 V HN 0.935 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.225 120.200 0.041 0.000 2.725 105 E HA 0.000 4.397 4.350 0.079 0.000 0.291 105 E CA 0.000 56.429 56.400 0.048 0.000 0.976 105 E CB 0.000 29.738 29.700 0.063 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440