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 2gc4_1_K 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 0.000 176.234 176.300 -0.110 0.000 2.045 1 D CA 0.000 53.938 54.000 -0.104 0.000 0.868 1 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 2 K N 0.550 120.851 120.400 -0.165 0.000 2.367 2 K HA 0.649 4.970 4.320 0.000 0.000 0.194 2 K C -0.149 176.291 176.600 -0.266 0.000 1.027 2 K CA 0.369 56.561 56.287 -0.158 0.000 1.075 2 K CB 1.330 33.713 32.500 -0.194 0.000 0.845 2 K HN 0.230 nan 8.250 nan 0.000 0.529 3 A N -0.349 122.259 122.820 -0.354 0.000 2.594 3 A HA 0.591 4.911 4.320 0.000 0.000 0.295 3 A C -0.879 176.494 177.584 -0.350 0.000 1.071 3 A CA -0.762 50.986 52.037 -0.482 0.000 0.685 3 A CB 1.070 19.510 19.000 -0.935 0.000 1.285 3 A HN 0.095 nan 8.150 nan 0.000 0.405 4 T N -1.274 113.093 114.554 -0.313 0.000 2.912 4 T HA 0.693 5.043 4.350 0.000 0.000 0.288 4 T C -0.770 173.789 174.700 -0.235 0.000 1.030 4 T CA -0.472 61.496 62.100 -0.220 0.000 1.020 4 T CB 0.977 69.754 68.868 -0.152 0.000 1.056 4 T HN 0.422 nan 8.240 nan 0.000 0.480 5 I N 4.048 124.510 120.570 -0.180 0.000 2.306 5 I HA 0.343 4.513 4.170 0.000 0.000 0.288 5 I C -1.548 174.487 176.117 -0.137 0.000 1.036 5 I CA -2.369 58.824 61.300 -0.177 0.000 1.221 5 I CB 1.091 39.032 38.000 -0.098 0.000 1.385 5 I HN 0.534 nan 8.210 nan 0.000 0.472 6 P HA -0.067 nan 4.420 nan 0.000 0.217 6 P C 0.140 177.376 177.300 -0.106 0.000 1.150 6 P CA 0.848 63.872 63.100 -0.127 0.000 0.832 6 P CB 0.345 31.962 31.700 -0.137 0.000 0.787 7 S N -1.142 114.515 115.700 -0.072 0.000 2.776 7 S HA 0.223 4.693 4.470 0.000 0.000 0.284 7 S C 0.558 175.235 174.600 0.128 0.000 1.160 7 S CA -0.534 57.677 58.200 0.017 0.000 1.051 7 S CB 0.945 64.171 63.200 0.043 0.000 1.037 7 S HN -0.206 nan 8.310 nan 0.000 0.485 8 E N 2.823 123.092 120.200 0.115 0.000 2.265 8 E HA 0.044 4.394 4.350 0.000 0.000 0.196 8 E C 0.133 176.870 176.600 0.229 0.000 0.996 8 E CA 0.998 57.501 56.400 0.172 0.000 0.832 8 E CB 0.258 30.006 29.700 0.081 0.000 0.756 8 E HN 0.505 nan 8.360 nan 0.000 0.491 9 S N 0.534 116.359 115.700 0.208 0.000 2.578 9 S HA 0.490 4.960 4.470 0.000 0.000 0.301 9 S C -2.572 172.206 174.600 0.296 0.000 1.091 9 S CA -1.507 56.806 58.200 0.189 0.000 1.032 9 S CB 1.717 64.988 63.200 0.119 0.000 1.064 9 S HN -0.035 nan 8.310 nan 0.000 0.508 10 P HA 0.305 nan 4.420 nan 0.000 0.269 10 P C -0.937 176.494 177.300 0.218 0.000 1.215 10 P CA -0.147 63.059 63.100 0.177 0.000 0.780 10 P CB 0.237 31.963 31.700 0.043 0.000 0.898 11 F N -0.641 119.371 119.950 0.103 0.000 2.640 11 F HA 0.829 5.357 4.527 0.000 0.000 0.324 11 F C -0.407 175.433 175.800 0.067 0.000 1.077 11 F CA -2.203 55.838 58.000 0.069 0.000 0.965 11 F CB 0.291 39.324 39.000 0.055 0.000 1.351 11 F HN 0.256 nan 8.300 nan 0.000 0.487 12 A N 0.611 123.567 122.820 0.227 0.000 2.511 12 A HA 0.487 4.807 4.320 0.000 0.000 0.242 12 A C 1.225 178.868 177.584 0.097 0.000 1.069 12 A CA 0.132 52.238 52.037 0.116 0.000 0.763 12 A CB -0.255 18.823 19.000 0.130 0.000 1.001 12 A HN 1.457 nan 8.150 nan 0.000 0.498 13 A N 2.723 125.548 122.820 0.009 0.000 2.019 13 A HA 0.156 4.476 4.320 0.000 0.000 0.219 13 A C 2.281 179.914 177.584 0.082 0.000 1.164 13 A CA 1.989 54.033 52.037 0.011 0.000 0.644 13 A CB -0.794 18.207 19.000 0.002 0.000 0.805 13 A HN 1.751 nan 8.150 nan 0.000 0.449 14 A N -0.103 122.767 122.820 0.084 0.000 2.076 14 A HA -0.162 4.158 4.320 0.000 0.000 0.220 14 A C 1.747 179.393 177.584 0.105 0.000 1.160 14 A CA 1.522 53.608 52.037 0.081 0.000 0.653 14 A CB -0.413 18.626 19.000 0.065 0.000 0.801 14 A HN 0.661 nan 8.150 nan 0.000 0.455 15 E N -0.344 119.956 120.200 0.167 0.000 2.489 15 E HA 0.097 4.447 4.350 0.000 0.000 0.193 15 E C -0.431 176.283 176.600 0.190 0.000 1.057 15 E CA -0.299 56.203 56.400 0.170 0.000 0.866 15 E CB 0.144 29.965 29.700 0.203 0.000 0.916 15 E HN 0.348 nan 8.360 nan 0.000 0.500 16 V N 2.398 122.448 119.914 0.226 0.000 2.521 16 V HA 0.062 4.183 4.120 0.000 0.000 0.286 16 V C 0.512 176.668 176.094 0.104 0.000 1.034 16 V CA -0.283 62.140 62.300 0.204 0.000 1.045 16 V CB 0.642 32.564 31.823 0.166 0.000 0.974 16 V HN 0.161 nan 8.190 nan 0.000 0.480 17 A N 4.757 127.622 122.820 0.075 0.000 2.524 17 A HA 0.173 4.493 4.320 0.000 0.000 0.250 17 A C 0.283 177.888 177.584 0.035 0.000 1.078 17 A CA -0.394 51.667 52.037 0.040 0.000 0.761 17 A CB -0.221 18.791 19.000 0.021 0.000 1.012 17 A HN 0.847 nan 8.150 nan 0.000 0.500 18 D N 1.299 121.715 120.400 0.027 0.000 2.443 18 D HA 0.381 5.021 4.640 0.000 0.000 0.239 18 D C 1.403 177.712 176.300 0.015 0.000 1.136 18 D CA 1.855 55.868 54.000 0.022 0.000 0.879 18 D CB 0.666 41.477 40.800 0.018 0.000 1.195 18 D HN 1.081 nan 8.370 nan 0.000 0.443 19 G N 0.561 109.369 108.800 0.012 0.000 2.176 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.253 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.253 19 G C 0.503 175.406 174.900 0.005 0.000 0.979 19 G CA 0.322 45.426 45.100 0.007 0.000 0.641 19 G HN 0.836 nan 8.290 nan 0.000 0.530 20 A N -0.143 122.682 122.820 0.009 0.000 2.332 20 A HA 0.718 5.038 4.320 0.000 0.000 0.258 20 A C 0.630 178.208 177.584 -0.010 0.000 1.087 20 A CA -0.198 51.842 52.037 0.005 0.000 0.802 20 A CB 0.344 19.357 19.000 0.021 0.000 1.042 20 A HN 0.784 nan 8.150 nan 0.000 0.489 21 I N 1.724 122.279 120.570 -0.026 0.000 2.363 21 I HA 0.229 4.399 4.170 0.000 0.000 0.292 21 I C -0.598 175.460 176.117 -0.098 0.000 1.075 21 I CA 0.073 61.339 61.300 -0.056 0.000 1.333 21 I CB 0.452 38.414 38.000 -0.063 0.000 1.415 21 I HN 0.200 nan 8.210 nan 0.000 0.502 22 V N 7.335 127.193 119.914 -0.094 0.000 2.680 22 V HA 0.420 4.540 4.120 0.000 0.000 0.309 22 V C -0.152 175.856 176.094 -0.143 0.000 1.052 22 V CA -0.720 61.509 62.300 -0.118 0.000 0.908 22 V CB 2.531 34.330 31.823 -0.040 0.000 1.001 22 V HN 0.347 nan 8.190 nan 0.000 0.431 23 V N 3.299 123.081 119.914 -0.221 0.000 2.350 23 V HA 0.397 4.517 4.120 0.000 0.000 0.285 23 V C -0.481 175.648 176.094 0.059 0.000 1.014 23 V CA -0.700 61.522 62.300 -0.130 0.000 0.831 23 V CB 1.490 33.101 31.823 -0.353 0.000 1.000 23 V HN 0.831 nan 8.190 nan 0.000 0.433 24 D N 4.627 125.084 120.400 0.095 0.000 2.302 24 D HA 0.468 5.108 4.640 0.000 0.000 0.248 24 D C -0.244 176.152 176.300 0.160 0.000 1.094 24 D CA 0.072 54.143 54.000 0.118 0.000 0.897 24 D CB 2.364 43.207 40.800 0.072 0.000 1.200 24 D HN 0.346 nan 8.370 nan 0.000 0.429 25 I N 1.364 122.012 120.570 0.130 0.000 2.362 25 I HA 0.555 4.725 4.170 0.000 0.000 0.289 25 I C -0.028 176.069 176.117 -0.034 0.000 0.994 25 I CA -0.447 60.859 61.300 0.010 0.000 1.158 25 I CB 1.532 39.506 38.000 -0.043 0.000 1.315 25 I HN 0.283 nan 8.210 nan 0.000 0.451 26 A N 4.980 127.756 122.820 -0.073 0.000 2.612 26 A HA 0.649 4.969 4.320 0.000 0.000 0.293 26 A C -0.446 177.118 177.584 -0.033 0.000 1.075 26 A CA -0.696 51.329 52.037 -0.019 0.000 0.680 26 A CB 1.324 20.335 19.000 0.018 0.000 1.279 26 A HN 0.544 nan 8.150 nan 0.000 0.411 27 K N 1.541 121.947 120.400 0.009 0.000 3.156 27 K HA -0.162 4.158 4.320 0.000 0.000 0.266 27 K C 0.213 176.812 176.600 -0.001 0.000 0.966 27 K CA 1.070 57.364 56.287 0.012 0.000 0.719 27 K CB -1.529 30.975 32.500 0.008 0.000 1.333 27 K HN 1.490 nan 8.250 nan 0.000 0.468 28 M N -2.407 117.190 119.600 -0.005 0.000 2.461 28 M HA -0.278 4.202 4.480 0.000 0.000 0.203 28 M C 0.248 176.477 176.300 -0.118 0.000 0.428 28 M CA 1.925 57.217 55.300 -0.013 0.000 0.509 28 M CB -2.194 30.479 32.600 0.122 0.000 1.851 28 M HN 0.606 nan 8.290 nan 0.000 0.834 29 K N -1.909 118.345 120.400 -0.244 0.000 2.568 29 K HA 0.605 4.925 4.320 0.000 0.000 0.273 29 K C -1.362 175.082 176.600 -0.260 0.000 0.951 29 K CA -0.972 55.180 56.287 -0.226 0.000 0.854 29 K CB 1.357 33.832 32.500 -0.041 0.000 1.424 29 K HN -0.091 nan 8.250 nan 0.000 0.427 30 Y N 2.257 122.578 120.300 0.035 0.000 2.452 30 Y HA 0.109 4.659 4.550 0.000 0.000 0.348 30 Y C 1.232 177.189 175.900 0.094 0.000 0.985 30 Y CA -0.352 57.823 58.100 0.125 0.000 1.214 30 Y CB 1.058 39.655 38.460 0.228 0.000 1.136 30 Y HN 0.668 nan 8.280 nan 0.000 0.523 31 E N 1.492 121.808 120.200 0.193 0.000 2.209 31 E HA -0.111 4.239 4.350 0.000 0.000 0.196 31 E C 0.035 176.709 176.600 0.123 0.000 0.993 31 E CA 1.099 57.572 56.400 0.122 0.000 0.819 31 E CB 0.038 29.790 29.700 0.086 0.000 0.745 31 E HN 0.485 nan 8.360 nan 0.000 0.477 32 T N 2.404 117.052 114.554 0.156 0.000 3.053 32 T HA 0.233 4.583 4.350 0.000 0.000 0.363 32 T C -2.008 172.785 174.700 0.155 0.000 1.239 32 T CA -1.382 60.790 62.100 0.121 0.000 1.071 32 T CB 1.752 70.669 68.868 0.081 0.000 1.089 32 T HN -0.103 nan 8.240 nan 0.000 0.527 33 P HA -0.041 nan 4.420 nan 0.000 0.218 33 P C 0.386 177.723 177.300 0.060 0.000 1.149 33 P CA 0.829 63.987 63.100 0.096 0.000 0.817 33 P CB 0.439 32.182 31.700 0.072 0.000 0.785 34 E N -0.187 120.059 120.200 0.077 0.000 3.132 34 E HA 0.198 4.548 4.350 0.000 0.000 0.241 34 E C -0.976 175.682 176.600 0.096 0.000 1.196 34 E CA -0.446 55.991 56.400 0.062 0.000 0.869 34 E CB -0.044 29.708 29.700 0.087 0.000 1.387 34 E HN 0.025 nan 8.360 nan 0.000 0.393 35 L N 4.064 125.317 121.223 0.050 0.000 2.367 35 L HA 0.245 4.585 4.340 0.000 0.000 0.275 35 L C -0.503 176.334 176.870 -0.055 0.000 1.129 35 L CA -0.058 54.803 54.840 0.035 0.000 0.839 35 L CB 0.426 42.477 42.059 -0.013 0.000 1.133 35 L HN 0.538 nan 8.230 nan 0.000 0.453 36 H N 4.677 123.724 119.070 -0.038 0.000 2.504 36 H HA 0.456 5.012 4.556 0.000 0.000 0.322 36 H C -0.394 174.901 175.328 -0.054 0.000 1.055 36 H CA -0.463 55.557 56.048 -0.046 0.000 1.231 36 H CB 1.872 31.615 29.762 -0.031 0.000 1.417 36 H HN 0.489 nan 8.280 nan 0.000 0.472 37 V N 0.355 120.266 119.914 -0.005 0.000 3.158 37 V HA 0.570 4.690 4.120 0.000 0.000 0.311 37 V C -0.594 175.502 176.094 0.003 0.000 1.181 37 V CA -1.147 61.146 62.300 -0.012 0.000 1.054 37 V CB 2.623 34.411 31.823 -0.058 0.000 1.085 37 V HN 0.438 nan 8.190 nan 0.000 0.446 38 K N 0.634 121.045 120.400 0.018 0.000 2.156 38 K HA 0.631 4.951 4.320 0.000 0.000 0.250 38 K C -0.662 175.968 176.600 0.051 0.000 0.955 38 K CA -0.788 55.518 56.287 0.032 0.000 0.855 38 K CB 2.182 34.700 32.500 0.029 0.000 1.101 38 K HN 0.648 nan 8.250 nan 0.000 0.434 39 V N 1.478 121.428 119.914 0.060 0.000 2.644 39 V HA 0.046 4.167 4.120 0.000 0.000 0.305 39 V C 1.549 177.685 176.094 0.071 0.000 1.053 39 V CA 1.803 64.152 62.300 0.082 0.000 1.186 39 V CB -0.150 31.714 31.823 0.069 0.000 0.895 39 V HN 1.100 nan 8.190 nan 0.000 0.490 40 G N 3.456 112.309 108.800 0.088 0.000 2.217 40 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 40 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 40 G C 0.001 174.937 174.900 0.060 0.000 0.990 40 G CA 0.067 45.202 45.100 0.058 0.000 0.627 40 G HN 0.667 nan 8.290 nan 0.000 0.522 41 D N 1.174 121.624 120.400 0.083 0.000 2.372 41 D HA 0.494 5.134 4.640 0.000 0.000 0.243 41 D C 0.365 176.729 176.300 0.107 0.000 1.121 41 D CA 0.712 54.755 54.000 0.072 0.000 0.898 41 D CB 1.031 41.864 40.800 0.055 0.000 1.202 41 D HN 0.079 nan 8.370 nan 0.000 0.428 42 T N 1.194 115.784 114.554 0.059 0.000 2.767 42 T HA 0.373 4.723 4.350 0.000 0.000 0.284 42 T C -0.029 174.691 174.700 0.033 0.000 0.973 42 T CA -0.595 61.534 62.100 0.048 0.000 0.996 42 T CB 1.123 69.994 68.868 0.004 0.000 0.927 42 T HN -0.037 nan 8.240 nan 0.000 0.456 43 V N 3.989 123.935 119.914 0.053 0.000 2.435 43 V HA 0.513 4.633 4.120 0.000 0.000 0.290 43 V C 0.280 176.265 176.094 -0.183 0.000 1.030 43 V CA -0.611 61.612 62.300 -0.127 0.000 0.881 43 V CB 1.826 33.529 31.823 -0.199 0.000 0.983 43 V HN 0.938 nan 8.190 nan 0.000 0.445 44 T N 4.544 118.957 114.554 -0.236 0.000 2.809 44 T HA 0.394 4.744 4.350 0.000 0.000 0.284 44 T C -0.743 173.884 174.700 -0.122 0.000 0.992 44 T CA -0.300 61.767 62.100 -0.056 0.000 0.957 44 T CB 0.726 69.627 68.868 0.055 0.000 0.942 44 T HN 0.563 nan 8.240 nan 0.000 0.439 45 W N 3.709 125.059 121.300 0.084 0.000 2.365 45 W HA 0.583 5.243 4.660 0.000 0.000 0.316 45 W C -0.389 176.165 176.519 0.059 0.000 1.164 45 W CA -0.885 56.523 57.345 0.105 0.000 1.204 45 W CB 0.852 30.404 29.460 0.154 0.000 1.213 45 W HN 0.413 nan 8.180 nan 0.000 0.539 46 I N 3.585 124.298 120.570 0.238 0.000 2.439 46 I HA 0.054 4.224 4.170 0.000 0.000 0.285 46 I C 0.030 176.232 176.117 0.142 0.000 1.021 46 I CA -0.810 60.566 61.300 0.126 0.000 1.091 46 I CB 1.580 39.615 38.000 0.059 0.000 1.242 46 I HN 0.234 nan 8.210 nan 0.000 0.439 47 N N 5.835 124.611 118.700 0.127 0.000 2.442 47 N HA 0.166 4.906 4.740 0.000 0.000 0.265 47 N C 0.568 176.137 175.510 0.098 0.000 1.138 47 N CA -0.016 53.117 53.050 0.138 0.000 0.956 47 N CB 0.893 39.476 38.487 0.160 0.000 1.067 47 N HN 0.378 nan 8.380 nan 0.000 0.474 48 R N 1.681 122.237 120.500 0.093 0.000 2.334 48 R HA 0.120 4.460 4.340 0.000 0.000 0.216 48 R C -0.062 176.279 176.300 0.070 0.000 0.905 48 R CA 0.139 56.280 56.100 0.069 0.000 1.064 48 R CB -0.232 30.102 30.300 0.056 0.000 1.046 48 R HN 0.772 nan 8.270 nan 0.000 0.508 49 E N -1.679 118.580 120.200 0.098 0.000 2.393 49 E HA 0.607 4.957 4.350 0.000 0.000 0.265 49 E C 0.038 176.678 176.600 0.066 0.000 0.941 49 E CA -0.520 55.931 56.400 0.085 0.000 0.801 49 E CB 1.138 30.902 29.700 0.108 0.000 1.313 49 E HN -0.186 nan 8.360 nan 0.000 0.435 50 A N 1.012 123.854 122.820 0.037 0.000 1.933 50 A HA -0.084 4.236 4.320 0.000 0.000 0.218 50 A C 1.309 178.879 177.584 -0.022 0.000 1.175 50 A CA 1.140 53.183 52.037 0.010 0.000 0.628 50 A CB -0.553 18.450 19.000 0.006 0.000 0.814 50 A HN 0.645 nan 8.150 nan 0.000 0.444 51 M N 1.238 120.813 119.600 -0.042 0.000 2.327 51 M HA 0.199 4.679 4.480 0.000 0.000 0.353 51 M C -2.711 173.389 176.300 -0.333 0.000 1.539 51 M CA -2.243 52.962 55.300 -0.158 0.000 1.039 51 M CB -0.013 32.489 32.600 -0.164 0.000 1.967 51 M HN -0.105 nan 8.290 nan 0.000 0.459 52 P HA 0.152 nan 4.420 nan 0.000 0.271 52 P C -1.303 175.764 177.300 -0.390 0.000 1.216 52 P CA 0.362 63.327 63.100 -0.225 0.000 0.776 52 P CB 0.510 32.133 31.700 -0.128 0.000 0.881 53 H N 1.574 120.641 119.070 -0.004 0.000 2.985 53 H HA 0.453 5.009 4.556 0.000 0.000 0.360 53 H C -0.114 175.172 175.328 -0.069 0.000 1.221 53 H CA -0.429 55.604 56.048 -0.025 0.000 1.121 53 H CB 2.432 32.192 29.762 -0.003 0.000 1.854 53 H HN 0.494 nan 8.280 nan 0.000 0.551 54 N N -0.367 118.360 118.700 0.044 0.000 3.316 54 N HA 0.358 5.099 4.740 0.000 0.000 0.300 54 N C -1.222 174.219 175.510 -0.113 0.000 1.567 54 N CA -0.554 52.432 53.050 -0.106 0.000 0.821 54 N CB 1.611 39.979 38.487 -0.199 0.000 1.748 54 N HN 0.346 nan 8.380 nan 0.000 0.603 55 V N -2.903 116.828 119.914 -0.306 0.000 2.680 55 V HA 0.658 4.778 4.120 0.000 0.000 0.309 55 V C -0.888 175.024 176.094 -0.302 0.000 1.052 55 V CA -0.589 61.445 62.300 -0.444 0.000 0.908 55 V CB 1.273 32.458 31.823 -1.063 0.000 1.001 55 V HN 0.973 nan 8.190 nan 0.000 0.431 56 H N 3.821 122.588 119.070 -0.504 0.000 2.924 56 H HA 0.649 5.205 4.556 0.000 0.000 0.333 56 H C -2.076 173.023 175.328 -0.381 0.000 0.979 56 H CA -0.890 54.910 56.048 -0.415 0.000 1.326 56 H CB 1.544 30.922 29.762 -0.640 0.000 1.600 56 H HN 0.672 nan 8.280 nan 0.000 0.520 57 F N 5.602 125.703 119.950 0.252 0.000 2.411 57 F HA 0.213 4.740 4.527 0.000 0.000 0.352 57 F C 0.459 176.427 175.800 0.281 0.000 1.123 57 F CA -0.804 57.330 58.000 0.224 0.000 1.044 57 F CB 1.252 40.336 39.000 0.140 0.000 1.135 57 F HN 0.297 nan 8.300 nan 0.000 0.461 58 V N 1.067 121.187 119.914 0.344 0.000 3.376 58 V HA 0.603 4.724 4.120 0.000 0.000 0.303 58 V C 0.654 176.886 176.094 0.230 0.000 1.100 58 V CA -1.234 61.228 62.300 0.269 0.000 1.126 58 V CB 0.084 31.998 31.823 0.151 0.000 1.085 58 V HN 0.925 nan 8.190 nan 0.000 0.480 59 A N 1.903 124.827 122.820 0.173 0.000 2.540 59 A HA 0.507 4.827 4.320 0.000 0.000 0.239 59 A C 1.571 179.224 177.584 0.115 0.000 1.061 59 A CA 0.564 52.675 52.037 0.123 0.000 0.758 59 A CB -0.756 18.300 19.000 0.092 0.000 0.991 59 A HN 2.811 nan 8.150 nan 0.000 0.502 60 G N 0.815 109.675 108.800 0.101 0.000 2.217 60 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 60 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 60 G C 0.852 175.833 174.900 0.136 0.000 0.990 60 G CA 0.608 45.767 45.100 0.099 0.000 0.627 60 G HN 1.188 nan 8.290 nan 0.000 0.522 61 V N 0.510 120.532 119.914 0.181 0.000 2.331 61 V HA 0.217 4.337 4.120 0.000 0.000 0.242 61 V C 2.448 178.671 176.094 0.215 0.000 1.034 61 V CA 2.035 64.498 62.300 0.272 0.000 1.027 61 V CB -0.185 31.874 31.823 0.393 0.000 0.667 61 V HN 0.350 nan 8.190 nan 0.000 0.457 62 L N -0.824 120.428 121.223 0.047 0.000 2.693 62 L HA 0.569 4.909 4.340 0.000 0.000 0.235 62 L C 0.746 177.560 176.870 -0.094 0.000 1.127 62 L CA 0.560 55.303 54.840 -0.162 0.000 0.914 62 L CB 0.498 42.320 42.059 -0.395 0.000 1.193 62 L HN 0.496 nan 8.230 nan 0.000 0.502 63 G N -0.707 108.087 108.800 -0.010 0.000 2.313 63 G HA2 0.041 4.002 3.960 0.000 0.000 0.296 63 G HA3 0.041 4.002 3.960 0.000 0.000 0.296 63 G C -0.412 174.504 174.900 0.026 0.000 1.356 63 G CA -0.465 44.632 45.100 -0.005 0.000 0.833 63 G HN -0.193 nan 8.290 nan 0.000 0.552 64 E N -0.344 119.869 120.200 0.021 0.000 2.268 64 E HA 0.266 4.616 4.350 0.000 0.000 0.195 64 E C 1.380 178.000 176.600 0.034 0.000 0.995 64 E CA 1.371 57.790 56.400 0.031 0.000 0.836 64 E CB -0.071 29.643 29.700 0.023 0.000 0.763 64 E HN 0.917 nan 8.360 nan 0.000 0.491 65 A N 0.124 122.958 122.820 0.022 0.000 2.290 65 A HA 0.720 5.040 4.320 0.000 0.000 0.310 65 A C 0.029 177.637 177.584 0.040 0.000 1.202 65 A CA -0.087 51.964 52.037 0.024 0.000 0.837 65 A CB 0.863 19.865 19.000 0.003 0.000 1.139 65 A HN 0.244 nan 8.150 nan 0.000 0.509 66 A N 1.415 124.274 122.820 0.065 0.000 2.445 66 A HA 0.463 4.783 4.320 0.000 0.000 0.242 66 A C -0.215 177.403 177.584 0.058 0.000 1.075 66 A CA -0.081 52.024 52.037 0.113 0.000 0.777 66 A CB 0.017 19.114 19.000 0.163 0.000 1.013 66 A HN 1.461 nan 8.150 nan 0.000 0.493 67 L N 1.894 123.182 121.223 0.109 0.000 2.295 67 L HA 0.435 4.776 4.340 0.000 0.000 0.281 67 L C -0.412 176.452 176.870 -0.010 0.000 1.018 67 L CA -0.078 54.787 54.840 0.041 0.000 0.841 67 L CB 0.736 42.809 42.059 0.024 0.000 1.218 67 L HN 0.615 nan 8.230 nan 0.000 0.424 68 K N 4.570 124.852 120.400 -0.196 0.000 2.347 68 K HA 0.557 4.878 4.320 0.000 0.000 0.262 68 K C 0.396 176.832 176.600 -0.274 0.000 1.052 68 K CA -0.506 55.543 56.287 -0.396 0.000 0.946 68 K CB 1.136 33.330 32.500 -0.511 0.000 1.220 68 K HN 0.811 nan 8.250 nan 0.000 0.450 69 G N 3.714 112.339 108.800 -0.291 0.000 2.594 69 G HA2 0.139 4.099 3.960 0.000 0.000 0.243 69 G HA3 0.139 4.099 3.960 0.000 0.000 0.243 69 G C -2.136 172.483 174.900 -0.468 0.000 1.229 69 G CA -0.870 43.934 45.100 -0.494 0.000 0.843 69 G HN 0.315 nan 8.290 nan 0.000 0.578 70 P HA 0.123 nan 4.420 nan 0.000 0.274 70 P C -0.155 176.973 177.300 -0.286 0.000 1.231 70 P CA -0.369 62.539 63.100 -0.318 0.000 0.790 70 P CB 0.871 32.429 31.700 -0.237 0.000 0.951 71 M N 2.441 121.933 119.600 -0.180 0.000 2.219 71 M HA 0.225 4.705 4.480 0.000 0.000 0.353 71 M C 0.534 176.777 176.300 -0.094 0.000 1.304 71 M CA 0.517 55.736 55.300 -0.134 0.000 1.115 71 M CB -0.467 32.066 32.600 -0.112 0.000 1.664 71 M HN 0.361 nan 8.290 nan 0.000 0.459 72 M N 2.868 122.434 119.600 -0.058 0.000 2.238 72 M HA 0.323 4.803 4.480 0.000 0.000 0.350 72 M C 0.140 176.439 176.300 -0.002 0.000 1.138 72 M CA -0.353 54.936 55.300 -0.018 0.000 1.040 72 M CB 1.531 34.145 32.600 0.024 0.000 1.639 72 M HN 0.500 nan 8.290 nan 0.000 0.451 73 K N 1.296 121.693 120.400 -0.006 0.000 2.127 73 K HA 0.335 4.655 4.320 0.000 0.000 0.240 73 K C -0.201 176.410 176.600 0.018 0.000 1.024 73 K CA -0.812 55.474 56.287 -0.002 0.000 0.918 73 K CB 0.703 33.200 32.500 -0.005 0.000 1.108 73 K HN 0.444 nan 8.250 nan 0.000 0.485 74 K N 1.862 122.275 120.400 0.022 0.000 2.511 74 K HA -0.151 4.169 4.320 0.000 0.000 0.280 74 K C -0.571 176.044 176.600 0.025 0.000 1.008 74 K CA 0.681 56.988 56.287 0.033 0.000 1.050 74 K CB 0.237 32.754 32.500 0.028 0.000 0.889 74 K HN 0.485 nan 8.250 nan 0.000 0.484 75 E N 1.220 121.438 120.200 0.029 0.000 2.868 75 E HA -0.238 4.112 4.350 0.000 0.000 0.278 75 E C -0.998 175.598 176.600 -0.006 0.000 1.009 75 E CA 1.017 57.428 56.400 0.018 0.000 0.856 75 E CB -1.202 28.511 29.700 0.021 0.000 1.428 75 E HN 0.717 nan 8.360 nan 0.000 0.423 76 Q N -0.887 118.902 119.800 -0.019 0.000 2.301 76 Q HA 0.761 5.101 4.340 0.000 0.000 0.267 76 Q C -0.306 175.615 176.000 -0.132 0.000 1.035 76 Q CA -0.189 55.569 55.803 -0.076 0.000 0.856 76 Q CB 2.272 30.985 28.738 -0.042 0.000 1.337 76 Q HN 0.201 nan 8.270 nan 0.000 0.450 77 A N 1.481 124.079 122.820 -0.369 0.000 2.430 77 A HA 0.752 5.072 4.320 0.000 0.000 0.300 77 A C -2.048 175.265 177.584 -0.451 0.000 1.124 77 A CA -0.411 51.363 52.037 -0.439 0.000 0.766 77 A CB 1.384 19.997 19.000 -0.646 0.000 1.328 77 A HN 0.666 nan 8.150 nan 0.000 0.424 78 Y N 0.133 120.321 120.300 -0.187 0.000 2.504 78 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 78 Y C -0.477 175.599 175.900 0.294 0.000 1.023 78 Y CA -0.551 57.592 58.100 0.073 0.000 1.020 78 Y CB 2.212 40.722 38.460 0.083 0.000 1.282 78 Y HN 0.684 nan 8.280 nan 0.000 0.454 79 S N 4.903 120.436 115.700 -0.278 0.000 2.599 79 S HA 0.823 5.293 4.470 0.000 0.000 0.294 79 S C -1.613 172.780 174.600 -0.346 0.000 1.094 79 S CA -0.811 57.317 58.200 -0.121 0.000 0.931 79 S CB 1.693 64.920 63.200 0.045 0.000 1.093 79 S HN 0.581 nan 8.310 nan 0.000 0.488 80 L N 1.576 122.736 121.223 -0.105 0.000 2.493 80 L HA 0.482 4.822 4.340 0.000 0.000 0.265 80 L C -0.931 175.787 176.870 -0.252 0.000 0.954 80 L CA -0.525 54.158 54.840 -0.261 0.000 0.844 80 L CB 2.570 44.458 42.059 -0.284 0.000 1.302 80 L HN 0.557 nan 8.230 nan 0.000 0.405 81 T N 2.531 116.892 114.554 -0.321 0.000 2.756 81 T HA 0.519 4.869 4.350 0.000 0.000 0.290 81 T C -0.483 174.043 174.700 -0.290 0.000 0.985 81 T CA -0.254 61.741 62.100 -0.174 0.000 0.955 81 T CB 0.282 69.082 68.868 -0.113 0.000 0.930 81 T HN 0.069 nan 8.240 nan 0.000 0.451 82 F N 2.504 122.407 119.950 -0.077 0.000 2.410 82 F HA 0.321 4.848 4.527 0.000 0.000 0.348 82 F C 1.873 177.645 175.800 -0.047 0.000 1.106 82 F CA -0.765 57.181 58.000 -0.091 0.000 1.163 82 F CB 1.103 40.084 39.000 -0.032 0.000 1.129 82 F HN 0.574 nan 8.300 nan 0.000 0.516 83 T N -1.741 112.854 114.554 0.067 0.000 3.085 83 T HA 0.303 4.653 4.350 0.000 0.000 0.264 83 T C 0.082 174.833 174.700 0.085 0.000 1.019 83 T CA -0.206 61.925 62.100 0.051 0.000 0.910 83 T CB -0.142 68.719 68.868 -0.011 0.000 1.059 83 T HN 0.595 nan 8.240 nan 0.000 0.542 84 E N 0.333 120.626 120.200 0.155 0.000 2.321 84 E HA 0.633 4.983 4.350 0.000 0.000 0.278 84 E C -0.982 175.778 176.600 0.267 0.000 0.902 84 E CA -0.921 55.585 56.400 0.177 0.000 0.758 84 E CB 2.297 32.095 29.700 0.164 0.000 1.213 84 E HN 0.376 nan 8.360 nan 0.000 0.426 85 A N 1.926 124.845 122.820 0.165 0.000 2.425 85 A HA 0.694 5.014 4.320 0.000 0.000 0.242 85 A C 0.515 178.139 177.584 0.067 0.000 1.077 85 A CA 0.983 53.086 52.037 0.110 0.000 0.781 85 A CB 0.294 19.325 19.000 0.052 0.000 1.020 85 A HN 0.764 nan 8.150 nan 0.000 0.494 86 G N -0.552 108.183 108.800 -0.110 0.000 2.368 86 G HA2 0.437 4.397 3.960 0.000 0.000 0.302 86 G HA3 0.437 4.397 3.960 0.000 0.000 0.302 86 G C -0.786 173.691 174.900 -0.705 0.000 1.329 86 G CA -0.230 44.647 45.100 -0.373 0.000 0.935 86 G HN 1.015 nan 8.290 nan 0.000 0.590 87 T N 0.885 115.013 114.554 -0.710 0.000 2.779 87 T HA 0.623 4.973 4.350 0.000 0.000 0.280 87 T C -1.381 172.968 174.700 -0.584 0.000 0.987 87 T CA 0.011 61.789 62.100 -0.538 0.000 0.966 87 T CB 0.808 69.529 68.868 -0.245 0.000 0.933 87 T HN 0.417 nan 8.240 nan 0.000 0.442 88 Y N 1.674 122.055 120.300 0.134 0.000 2.338 88 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 88 Y C 0.144 176.273 175.900 0.381 0.000 0.965 88 Y CA -1.579 56.714 58.100 0.321 0.000 1.208 88 Y CB 0.586 39.333 38.460 0.479 0.000 1.132 88 Y HN 0.566 nan 8.280 nan 0.000 0.469 89 D N 2.615 123.237 120.400 0.370 0.000 2.283 89 D HA 0.417 5.058 4.640 0.000 0.000 0.248 89 D C -0.742 175.614 176.300 0.093 0.000 1.072 89 D CA 0.189 54.282 54.000 0.155 0.000 0.929 89 D CB 0.885 41.712 40.800 0.044 0.000 1.182 89 D HN 0.490 nan 8.370 nan 0.000 0.433 90 Y N -1.885 118.248 120.300 -0.279 0.000 2.670 90 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 90 Y C -0.906 174.815 175.900 -0.298 0.000 1.185 90 Y CA -1.147 56.590 58.100 -0.604 0.000 1.053 90 Y CB 1.234 38.824 38.460 -1.451 0.000 1.298 90 Y HN 0.545 nan 8.280 nan 0.000 0.459 91 H N -0.500 118.442 119.070 -0.213 0.000 2.942 91 H HA 0.551 5.107 4.556 0.000 0.000 0.316 91 H C -1.575 173.794 175.328 0.068 0.000 1.323 91 H CA -1.271 54.722 56.048 -0.091 0.000 1.144 91 H CB 1.560 31.226 29.762 -0.161 0.000 1.866 91 H HN 1.055 nan 8.280 nan 0.000 0.545 92 C N 2.446 121.805 119.300 0.098 0.000 2.285 92 C HA 0.257 4.717 4.460 0.000 0.000 0.335 92 C C 1.865 176.826 174.990 -0.048 0.000 1.267 92 C CA 0.405 59.427 59.018 0.006 0.000 1.762 92 C CB -0.575 27.194 27.740 0.048 0.000 2.365 92 C HN 0.874 nan 8.230 nan 0.000 0.527 93 T N 6.055 120.543 114.554 -0.110 0.000 2.592 93 T HA -0.144 4.206 4.350 0.000 0.000 0.267 93 T C -0.618 174.066 174.700 -0.026 0.000 1.060 93 T CA 2.552 64.674 62.100 0.037 0.000 1.167 93 T CB -0.959 67.922 68.868 0.022 0.000 0.863 93 T HN 0.803 nan 8.240 nan 0.000 0.431 94 P HA 0.006 nan 4.420 nan 0.000 0.236 94 P C -0.359 176.798 177.300 -0.238 0.000 1.177 94 P CA 0.994 63.916 63.100 -0.296 0.000 0.773 94 P CB -0.118 31.291 31.700 -0.485 0.000 0.878 95 H N -0.193 118.791 119.070 -0.144 0.000 2.418 95 H HA 0.301 4.857 4.556 0.000 0.000 0.238 95 H C -1.997 172.978 175.328 -0.590 0.000 1.403 95 H CA -2.177 53.544 56.048 -0.545 0.000 1.419 95 H CB 0.885 30.200 29.762 -0.745 0.000 1.463 95 H HN -0.001 nan 8.280 nan 0.000 0.515 96 P HA -0.216 nan 4.420 nan 0.000 0.220 96 P C 0.984 178.236 177.300 -0.080 0.000 1.144 96 P CA 1.062 64.113 63.100 -0.081 0.000 0.800 96 P CB -0.119 31.549 31.700 -0.053 0.000 0.772 97 F N -3.206 116.787 119.950 0.072 0.000 2.604 97 F HA 0.163 4.690 4.527 0.000 0.000 0.298 97 F C 0.980 176.812 175.800 0.053 0.000 1.131 97 F CA -0.064 57.959 58.000 0.038 0.000 1.457 97 F CB -1.389 37.625 39.000 0.023 0.000 1.095 97 F HN -0.230 nan 8.300 nan 0.000 0.574 98 M N 2.415 121.858 119.600 -0.263 0.000 2.108 98 M HA 0.358 4.838 4.480 0.000 0.000 0.347 98 M C -0.446 175.942 176.300 0.147 0.000 1.326 98 M CA 0.469 55.719 55.300 -0.084 0.000 1.126 98 M CB 0.828 33.259 32.600 -0.282 0.000 1.606 98 M HN 0.094 nan 8.290 nan 0.000 0.462 99 R N 1.310 121.904 120.500 0.157 0.000 2.837 99 R HA 0.902 5.243 4.340 0.000 0.000 0.271 99 R C -0.372 175.837 176.300 -0.152 0.000 0.993 99 R CA -0.903 55.190 56.100 -0.012 0.000 0.931 99 R CB 2.526 32.789 30.300 -0.062 0.000 1.206 99 R HN 0.817 nan 8.270 nan 0.000 0.474 100 G N 0.513 108.883 108.800 -0.716 0.000 2.600 100 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 100 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 100 G C -1.864 172.534 174.900 -0.836 0.000 1.408 100 G CA -0.807 43.829 45.100 -0.774 0.000 0.782 100 G HN 0.540 nan 8.290 nan 0.000 0.482 101 K N -1.692 118.553 120.400 -0.259 0.000 2.556 101 K HA 0.749 5.069 4.320 0.000 0.000 0.274 101 K C -1.871 174.869 176.600 0.233 0.000 0.966 101 K CA -0.940 55.382 56.287 0.060 0.000 0.865 101 K CB 2.302 34.790 32.500 -0.020 0.000 1.444 101 K HN 0.463 nan 8.250 nan 0.000 0.433 102 V N 1.742 121.807 119.914 0.251 0.000 2.444 102 V HA 0.324 4.444 4.120 0.000 0.000 0.294 102 V C -0.828 175.178 176.094 -0.147 0.000 1.022 102 V CA -0.886 61.430 62.300 0.027 0.000 0.850 102 V CB 1.677 33.445 31.823 -0.092 0.000 0.992 102 V HN 0.595 nan 8.190 nan 0.000 0.426 103 V N 5.906 125.632 119.914 -0.313 0.000 2.333 103 V HA 0.357 4.477 4.120 0.000 0.000 0.274 103 V C -0.009 175.923 176.094 -0.270 0.000 1.028 103 V CA -0.489 61.581 62.300 -0.382 0.000 0.851 103 V CB 1.588 32.983 31.823 -0.713 0.000 1.000 103 V HN 0.622 nan 8.190 nan 0.000 0.456 104 V N 5.725 125.526 119.914 -0.187 0.000 2.370 104 V HA 0.452 4.572 4.120 0.000 0.000 0.279 104 V C 0.171 176.250 176.094 -0.024 0.000 1.029 104 V CA -0.400 61.858 62.300 -0.070 0.000 0.870 104 V CB 1.131 33.001 31.823 0.078 0.000 0.984 104 V HN 0.939 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.203 120.200 0.005 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.414 56.400 0.023 0.000 0.976 105 E CB 0.000 29.726 29.700 0.043 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440