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 1sfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTFHPFMRG 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 0.000 176.236 176.300 -0.106 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 2 K N -0.367 119.936 120.400 -0.161 0.000 2.358 2 K HA 0.659 4.977 4.320 -0.004 0.000 0.197 2 K C -0.097 176.311 176.600 -0.319 0.000 1.025 2 K CA -0.047 56.122 56.287 -0.197 0.000 1.104 2 K CB 1.239 33.612 32.500 -0.213 0.000 0.855 2 K HN 0.321 nan 8.250 nan 0.000 0.531 3 A N 1.056 123.651 122.820 -0.375 0.000 2.594 3 A HA 0.517 4.834 4.320 -0.004 0.000 0.295 3 A C -0.538 176.836 177.584 -0.350 0.000 1.071 3 A CA -0.713 51.020 52.037 -0.506 0.000 0.685 3 A CB 1.311 19.782 19.000 -0.882 0.000 1.285 3 A HN 0.087 nan 8.150 nan 0.000 0.405 4 T N -1.279 113.084 114.554 -0.319 0.000 2.942 4 T HA 0.787 5.134 4.350 -0.004 0.000 0.289 4 T C -0.505 174.048 174.700 -0.245 0.000 1.044 4 T CA -0.579 61.385 62.100 -0.228 0.000 1.023 4 T CB 1.109 69.881 68.868 -0.161 0.000 1.123 4 T HN 0.546 nan 8.240 nan 0.000 0.512 5 I N 2.544 123.004 120.570 -0.184 0.000 2.437 5 I HA 0.292 4.459 4.170 -0.004 0.000 0.279 5 I C -1.638 174.391 176.117 -0.147 0.000 1.028 5 I CA -2.298 58.892 61.300 -0.184 0.000 1.142 5 I CB 2.029 39.964 38.000 -0.107 0.000 1.266 5 I HN 0.550 nan 8.210 nan 0.000 0.461 6 P HA -0.033 nan 4.420 nan 0.000 0.225 6 P C 0.471 177.685 177.300 -0.143 0.000 1.156 6 P CA 0.762 63.772 63.100 -0.150 0.000 0.787 6 P CB 0.419 32.020 31.700 -0.166 0.000 0.802 7 S N -0.464 115.171 115.700 -0.109 0.000 2.789 7 S HA 0.198 4.665 4.470 -0.004 0.000 0.286 7 S C 0.801 175.486 174.600 0.142 0.000 1.153 7 S CA -0.576 57.618 58.200 -0.010 0.000 1.084 7 S CB 0.673 63.880 63.200 0.013 0.000 1.036 7 S HN -0.096 nan 8.310 nan 0.000 0.484 8 E N 2.027 122.300 120.200 0.122 0.000 2.085 8 E HA -0.053 4.294 4.350 -0.004 0.000 0.194 8 E C 0.388 177.136 176.600 0.248 0.000 0.994 8 E CA 0.909 57.414 56.400 0.174 0.000 0.801 8 E CB 0.125 29.875 29.700 0.082 0.000 0.743 8 E HN 0.536 nan 8.360 nan 0.000 0.453 9 S N 0.899 116.725 115.700 0.209 0.000 2.687 9 S HA 0.296 4.764 4.470 -0.004 0.000 0.283 9 S C -2.405 172.379 174.600 0.306 0.000 1.170 9 S CA -1.448 56.864 58.200 0.188 0.000 1.008 9 S CB 1.273 64.550 63.200 0.129 0.000 1.026 9 S HN -0.085 nan 8.310 nan 0.000 0.541 10 P HA 0.274 nan 4.420 nan 0.000 0.269 10 P C -0.844 176.620 177.300 0.273 0.000 1.215 10 P CA -0.138 63.095 63.100 0.221 0.000 0.780 10 P CB 0.173 31.921 31.700 0.080 0.000 0.898 11 F N -0.686 119.338 119.950 0.124 0.000 2.640 11 F HA 0.836 5.360 4.527 -0.005 0.000 0.324 11 F C -0.632 175.214 175.800 0.077 0.000 1.077 11 F CA -2.124 55.926 58.000 0.084 0.000 0.965 11 F CB 0.441 39.483 39.000 0.071 0.000 1.351 11 F HN 0.295 nan 8.300 nan 0.000 0.487 12 A N 0.801 123.738 122.820 0.195 0.000 2.477 12 A HA 0.525 4.843 4.320 -0.004 0.000 0.246 12 A C 1.241 178.834 177.584 0.014 0.000 1.078 12 A CA 0.060 52.141 52.037 0.074 0.000 0.770 12 A CB -0.107 18.965 19.000 0.120 0.000 1.011 12 A HN 1.522 nan 8.150 nan 0.000 0.494 13 A N 2.678 125.465 122.820 -0.055 0.000 1.978 13 A HA 0.089 4.407 4.320 -0.004 0.000 0.220 13 A C 2.268 179.882 177.584 0.051 0.000 1.170 13 A CA 2.197 54.210 52.037 -0.041 0.000 0.636 13 A CB -0.817 18.169 19.000 -0.023 0.000 0.810 13 A HN 1.755 nan 8.150 nan 0.000 0.448 14 A N -0.463 122.397 122.820 0.067 0.000 2.070 14 A HA -0.115 4.202 4.320 -0.004 0.000 0.220 14 A C 1.641 179.290 177.584 0.110 0.000 1.159 14 A CA 1.460 53.542 52.037 0.075 0.000 0.656 14 A CB -0.337 18.700 19.000 0.060 0.000 0.800 14 A HN 0.645 nan 8.150 nan 0.000 0.453 15 E N -0.350 119.961 120.200 0.185 0.000 2.444 15 E HA 0.192 4.540 4.350 -0.004 0.000 0.191 15 E C -0.619 176.153 176.600 0.288 0.000 1.041 15 E CA -0.461 56.066 56.400 0.211 0.000 0.883 15 E CB 0.449 30.284 29.700 0.226 0.000 1.024 15 E HN 0.301 nan 8.360 nan 0.000 0.470 16 V N 2.423 122.515 119.914 0.296 0.000 2.599 16 V HA -0.008 4.110 4.120 -0.004 0.000 0.300 16 V C 0.967 177.149 176.094 0.146 0.000 1.034 16 V CA 0.089 62.561 62.300 0.287 0.000 1.115 16 V CB 0.469 32.400 31.823 0.179 0.000 0.934 16 V HN 0.283 nan 8.190 nan 0.000 0.485 17 A N 4.529 127.413 122.820 0.107 0.000 2.504 17 A HA 0.001 4.319 4.320 -0.004 0.000 0.257 17 A C 0.342 177.948 177.584 0.037 0.000 1.136 17 A CA -0.172 51.892 52.037 0.044 0.000 0.823 17 A CB -0.233 18.779 19.000 0.018 0.000 1.085 17 A HN 0.915 nan 8.150 nan 0.000 0.521 18 D N 0.306 120.717 120.400 0.019 0.000 2.451 18 D HA 0.377 5.014 4.640 -0.004 0.000 0.254 18 D C 1.349 177.656 176.300 0.011 0.000 1.204 18 D CA 1.807 55.815 54.000 0.012 0.000 0.896 18 D CB -0.183 40.620 40.800 0.004 0.000 1.136 18 D HN 1.078 nan 8.370 nan 0.000 0.499 19 G N 2.498 111.305 108.800 0.011 0.000 2.352 19 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.295 19 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.295 19 G C 0.668 175.571 174.900 0.005 0.000 0.991 19 G CA 0.315 45.420 45.100 0.008 0.000 0.796 19 G HN 0.891 nan 8.290 nan 0.000 0.511 20 A N -0.797 122.029 122.820 0.011 0.000 2.609 20 A HA 0.353 4.671 4.320 -0.004 0.000 0.232 20 A C 0.852 178.428 177.584 -0.013 0.000 1.041 20 A CA 0.600 52.640 52.037 0.006 0.000 0.753 20 A CB 0.169 19.185 19.000 0.027 0.000 0.966 20 A HN 0.889 nan 8.150 nan 0.000 0.510 21 I N 2.652 123.202 120.570 -0.032 0.000 2.347 21 I HA 0.164 4.332 4.170 -0.004 0.000 0.294 21 I C -0.302 175.746 176.117 -0.115 0.000 1.090 21 I CA 0.048 61.309 61.300 -0.064 0.000 1.314 21 I CB 0.395 38.353 38.000 -0.070 0.000 1.423 21 I HN 0.260 nan 8.210 nan 0.000 0.503 22 V N 7.598 127.452 119.914 -0.099 0.000 2.513 22 V HA 0.363 4.480 4.120 -0.004 0.000 0.299 22 V C 0.012 176.023 176.094 -0.139 0.000 1.035 22 V CA -0.686 61.546 62.300 -0.114 0.000 0.889 22 V CB 2.184 33.984 31.823 -0.038 0.000 0.988 22 V HN 0.344 nan 8.190 nan 0.000 0.440 23 V N 4.104 123.888 119.914 -0.217 0.000 2.334 23 V HA 0.379 4.497 4.120 -0.004 0.000 0.281 23 V C -0.266 175.877 176.094 0.081 0.000 1.016 23 V CA -0.759 61.476 62.300 -0.109 0.000 0.832 23 V CB 1.367 33.024 31.823 -0.277 0.000 0.999 23 V HN 0.809 nan 8.190 nan 0.000 0.439 24 D N 4.486 124.953 120.400 0.112 0.000 2.304 24 D HA 0.476 5.114 4.640 -0.004 0.000 0.247 24 D C -0.202 176.212 176.300 0.191 0.000 1.089 24 D CA 0.106 54.187 54.000 0.135 0.000 0.910 24 D CB 2.209 43.058 40.800 0.083 0.000 1.199 24 D HN 0.362 nan 8.370 nan 0.000 0.426 25 I N 0.922 121.586 120.570 0.157 0.000 2.389 25 I HA 0.591 4.759 4.170 -0.004 0.000 0.288 25 I C -0.164 175.959 176.117 0.009 0.000 0.999 25 I CA -0.596 60.735 61.300 0.051 0.000 1.129 25 I CB 1.645 39.654 38.000 0.016 0.000 1.288 25 I HN 0.261 nan 8.210 nan 0.000 0.444 26 A N 4.729 127.526 122.820 -0.038 0.000 2.604 26 A HA 0.606 4.923 4.320 -0.004 0.000 0.295 26 A C -0.195 177.377 177.584 -0.020 0.000 1.067 26 A CA -0.755 51.283 52.037 0.002 0.000 0.683 26 A CB 1.290 20.306 19.000 0.026 0.000 1.281 26 A HN 0.718 nan 8.150 nan 0.000 0.407 27 K N 1.728 122.134 120.400 0.010 0.000 3.077 27 K HA -0.177 4.140 4.320 -0.004 0.000 0.264 27 K C 0.056 176.649 176.600 -0.011 0.000 1.008 27 K CA 0.855 57.146 56.287 0.007 0.000 0.740 27 K CB -1.354 31.151 32.500 0.008 0.000 1.273 27 K HN 1.218 nan 8.250 nan 0.000 0.477 28 M N -2.639 116.940 119.600 -0.036 0.000 2.653 28 M HA -0.210 4.268 4.480 -0.004 0.000 0.203 28 M C -0.485 175.724 176.300 -0.152 0.000 0.502 28 M CA 1.703 56.958 55.300 -0.076 0.000 0.601 28 M CB -2.041 30.597 32.600 0.064 0.000 2.228 28 M HN 0.342 nan 8.290 nan 0.000 0.711 29 K N -0.674 119.590 120.400 -0.228 0.000 2.502 29 K HA 0.592 4.910 4.320 -0.004 0.000 0.257 29 K C -0.994 175.459 176.600 -0.245 0.000 0.938 29 K CA -0.736 55.439 56.287 -0.188 0.000 0.819 29 K CB 1.827 34.311 32.500 -0.026 0.000 1.333 29 K HN -0.091 nan 8.250 nan 0.000 0.434 30 Y N 1.854 122.172 120.300 0.030 0.000 2.436 30 Y HA 0.012 4.558 4.550 -0.005 0.000 0.336 30 Y C 1.394 177.354 175.900 0.100 0.000 1.049 30 Y CA 0.089 58.264 58.100 0.125 0.000 1.294 30 Y CB 0.525 39.128 38.460 0.239 0.000 1.179 30 Y HN 0.654 nan 8.280 nan 0.000 0.520 31 E N 1.276 121.611 120.200 0.226 0.000 2.208 31 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 31 E C -0.029 176.649 176.600 0.131 0.000 0.988 31 E CA 0.973 57.453 56.400 0.134 0.000 0.828 31 E CB 0.187 29.944 29.700 0.096 0.000 0.763 31 E HN 0.529 nan 8.360 nan 0.000 0.478 32 T N 2.567 117.219 114.554 0.163 0.000 3.332 32 T HA 0.134 4.482 4.350 -0.004 0.000 0.385 32 T C -2.040 172.756 174.700 0.159 0.000 1.695 32 T CA -1.165 61.010 62.100 0.125 0.000 1.397 32 T CB 1.244 70.161 68.868 0.081 0.000 1.100 32 T HN 0.063 nan 8.240 nan 0.000 0.669 33 P HA 0.064 nan 4.420 nan 0.000 0.241 33 P C 0.179 177.512 177.300 0.055 0.000 1.191 33 P CA 0.531 63.701 63.100 0.116 0.000 0.771 33 P CB 0.630 32.391 31.700 0.102 0.000 0.929 34 E N 0.504 120.749 120.200 0.075 0.000 2.518 34 E HA 0.324 4.671 4.350 -0.004 0.000 0.240 34 E C -1.447 175.215 176.600 0.104 0.000 0.996 34 E CA -0.854 55.584 56.400 0.062 0.000 0.768 34 E CB 0.396 30.148 29.700 0.087 0.000 1.329 34 E HN -0.093 nan 8.360 nan 0.000 0.408 35 L N 4.560 125.809 121.223 0.043 0.000 2.282 35 L HA 0.352 4.689 4.340 -0.004 0.000 0.288 35 L C -1.069 175.768 176.870 -0.056 0.000 1.033 35 L CA -0.382 54.484 54.840 0.043 0.000 0.807 35 L CB 0.935 42.994 42.059 0.001 0.000 1.209 35 L HN 0.495 nan 8.230 nan 0.000 0.423 36 H N 5.106 124.160 119.070 -0.027 0.000 2.519 36 H HA 0.598 5.155 4.556 0.001 0.000 0.316 36 H C -0.395 174.909 175.328 -0.040 0.000 1.065 36 H CA -0.332 55.697 56.048 -0.032 0.000 1.264 36 H CB 1.698 31.448 29.762 -0.020 0.000 1.413 36 H HN 0.610 nan 8.280 nan 0.000 0.465 37 V N 0.600 120.520 119.914 0.010 0.000 3.156 37 V HA 0.590 4.707 4.120 -0.004 0.000 0.311 37 V C -0.533 175.572 176.094 0.019 0.000 1.208 37 V CA -1.099 61.202 62.300 0.001 0.000 1.063 37 V CB 2.692 34.488 31.823 -0.044 0.000 1.098 37 V HN 0.539 nan 8.190 nan 0.000 0.452 38 K N 0.310 120.727 120.400 0.029 0.000 2.221 38 K HA 0.686 5.003 4.320 -0.004 0.000 0.243 38 K C -1.063 175.572 176.600 0.058 0.000 0.968 38 K CA -0.925 55.387 56.287 0.041 0.000 0.846 38 K CB 2.302 34.823 32.500 0.035 0.000 1.141 38 K HN 0.599 nan 8.250 nan 0.000 0.434 39 V N 1.684 121.637 119.914 0.065 0.000 2.644 39 V HA -0.000 4.117 4.120 -0.004 0.000 0.305 39 V C 1.358 177.489 176.094 0.062 0.000 1.053 39 V CA 1.979 64.327 62.300 0.080 0.000 1.186 39 V CB 0.165 32.029 31.823 0.067 0.000 0.895 39 V HN 1.183 nan 8.190 nan 0.000 0.490 40 G N 3.701 112.543 108.800 0.070 0.000 2.213 40 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.236 40 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.236 40 G C -0.029 174.899 174.900 0.046 0.000 0.991 40 G CA 0.016 45.142 45.100 0.043 0.000 0.629 40 G HN 0.659 nan 8.290 nan 0.000 0.517 41 D N 1.298 121.742 120.400 0.073 0.000 2.372 41 D HA 0.510 5.148 4.640 -0.004 0.000 0.243 41 D C 0.415 176.774 176.300 0.100 0.000 1.121 41 D CA 0.684 54.724 54.000 0.066 0.000 0.898 41 D CB 1.066 41.898 40.800 0.054 0.000 1.202 41 D HN 0.087 nan 8.370 nan 0.000 0.428 42 T N 1.068 115.651 114.554 0.048 0.000 2.795 42 T HA 0.394 4.742 4.350 -0.004 0.000 0.282 42 T C 0.004 174.714 174.700 0.016 0.000 0.980 42 T CA -0.622 61.499 62.100 0.035 0.000 1.012 42 T CB 1.170 70.030 68.868 -0.013 0.000 0.936 42 T HN -0.036 nan 8.240 nan 0.000 0.457 43 V N 3.723 123.651 119.914 0.023 0.000 2.483 43 V HA 0.518 4.636 4.120 -0.004 0.000 0.295 43 V C 0.282 176.233 176.094 -0.238 0.000 1.035 43 V CA -0.647 61.535 62.300 -0.197 0.000 0.896 43 V CB 1.827 33.441 31.823 -0.347 0.000 0.986 43 V HN 0.950 nan 8.190 nan 0.000 0.447 44 T N 4.384 118.774 114.554 -0.272 0.000 2.809 44 T HA 0.393 4.741 4.350 -0.004 0.000 0.284 44 T C -0.687 173.918 174.700 -0.158 0.000 0.992 44 T CA -0.295 61.764 62.100 -0.069 0.000 0.957 44 T CB 0.688 69.594 68.868 0.064 0.000 0.942 44 T HN 0.560 nan 8.240 nan 0.000 0.439 45 W N 3.642 124.997 121.300 0.091 0.000 2.376 45 W HA 0.579 5.238 4.660 -0.002 0.000 0.322 45 W C -0.321 176.239 176.519 0.070 0.000 1.160 45 W CA -0.890 56.522 57.345 0.112 0.000 1.218 45 W CB 0.760 30.317 29.460 0.162 0.000 1.205 45 W HN 0.414 nan 8.180 nan 0.000 0.559 46 I N 3.285 124.003 120.570 0.248 0.000 2.478 46 I HA 0.063 4.231 4.170 -0.004 0.000 0.287 46 I C 0.015 176.228 176.117 0.159 0.000 1.042 46 I CA -0.862 60.517 61.300 0.130 0.000 1.067 46 I CB 1.607 39.639 38.000 0.053 0.000 1.233 46 I HN 0.234 nan 8.210 nan 0.000 0.431 47 N N 5.695 124.481 118.700 0.143 0.000 2.442 47 N HA 0.157 4.894 4.740 -0.004 0.000 0.265 47 N C 0.572 176.141 175.510 0.100 0.000 1.138 47 N CA -0.001 53.141 53.050 0.153 0.000 0.956 47 N CB 0.892 39.477 38.487 0.165 0.000 1.067 47 N HN 0.389 nan 8.380 nan 0.000 0.474 48 R N 1.704 122.261 120.500 0.095 0.000 2.334 48 R HA 0.118 4.455 4.340 -0.004 0.000 0.216 48 R C -0.110 176.224 176.300 0.057 0.000 0.905 48 R CA 0.150 56.288 56.100 0.064 0.000 1.064 48 R CB -0.222 30.112 30.300 0.056 0.000 1.046 48 R HN 0.772 nan 8.270 nan 0.000 0.508 49 E N -1.875 118.369 120.200 0.074 0.000 2.410 49 E HA 0.605 4.953 4.350 -0.004 0.000 0.269 49 E C -0.026 176.589 176.600 0.024 0.000 0.937 49 E CA -0.526 55.905 56.400 0.053 0.000 0.793 49 E CB 1.183 30.926 29.700 0.071 0.000 1.314 49 E HN -0.187 nan 8.360 nan 0.000 0.447 50 A N 1.140 123.958 122.820 -0.003 0.000 1.898 50 A HA -0.072 4.245 4.320 -0.004 0.000 0.216 50 A C 1.275 178.807 177.584 -0.086 0.000 1.181 50 A CA 1.123 53.139 52.037 -0.035 0.000 0.620 50 A CB -0.515 18.467 19.000 -0.031 0.000 0.819 50 A HN 0.645 nan 8.150 nan 0.000 0.442 51 M N 1.125 120.659 119.600 -0.108 0.000 2.284 51 M HA 0.211 4.688 4.480 -0.004 0.000 0.351 51 M C -2.698 173.348 176.300 -0.423 0.000 1.443 51 M CA -2.457 52.705 55.300 -0.230 0.000 1.031 51 M CB -0.008 32.454 32.600 -0.230 0.000 1.893 51 M HN -0.083 nan 8.290 nan 0.000 0.456 52 P HA 0.239 nan 4.420 nan 0.000 0.274 52 P C -1.235 175.667 177.300 -0.663 0.000 1.231 52 P CA 0.157 62.968 63.100 -0.482 0.000 0.790 52 P CB 0.624 31.992 31.700 -0.552 0.000 0.951 53 H N 0.757 119.820 119.070 -0.012 0.000 2.977 53 H HA 0.457 5.012 4.556 -0.003 0.000 0.350 53 H C -0.156 175.318 175.328 0.244 0.000 1.238 53 H CA -0.388 55.771 56.048 0.185 0.000 1.124 53 H CB 2.124 31.959 29.762 0.122 0.000 1.866 53 H HN 0.501 nan 8.280 nan 0.000 0.550 54 N N -0.513 118.412 118.700 0.375 0.000 3.316 54 N HA 0.371 5.109 4.740 -0.004 0.000 0.300 54 N C -1.189 174.344 175.510 0.039 0.000 1.567 54 N CA -0.508 52.615 53.050 0.122 0.000 0.821 54 N CB 1.332 39.822 38.487 0.004 0.000 1.748 54 N HN 0.362 nan 8.380 nan 0.000 0.603 55 V N -3.071 116.725 119.914 -0.196 0.000 2.680 55 V HA 0.680 4.797 4.120 -0.004 0.000 0.309 55 V C -0.953 174.994 176.094 -0.245 0.000 1.052 55 V CA -0.564 61.514 62.300 -0.370 0.000 0.908 55 V CB 1.257 32.471 31.823 -1.015 0.000 1.001 55 V HN 0.987 nan 8.190 nan 0.000 0.431 56 H N 3.633 122.425 119.070 -0.463 0.000 3.018 56 H HA 0.649 5.203 4.556 -0.004 0.000 0.334 56 H C -2.086 172.977 175.328 -0.441 0.000 0.983 56 H CA -0.830 54.970 56.048 -0.414 0.000 1.363 56 H CB 1.573 30.954 29.762 -0.636 0.000 1.668 56 H HN 0.682 nan 8.280 nan 0.000 0.513 57 F N 5.511 125.558 119.950 0.162 0.000 2.411 57 F HA 0.231 4.755 4.527 -0.005 0.000 0.352 57 F C 0.416 176.354 175.800 0.229 0.000 1.123 57 F CA -0.802 57.303 58.000 0.174 0.000 1.044 57 F CB 1.290 40.373 39.000 0.138 0.000 1.135 57 F HN 0.297 nan 8.300 nan 0.000 0.461 58 V N 1.185 121.286 119.914 0.312 0.000 3.376 58 V HA 0.676 4.793 4.120 -0.004 0.000 0.303 58 V C 0.637 176.860 176.094 0.214 0.000 1.100 58 V CA -1.195 61.251 62.300 0.244 0.000 1.126 58 V CB 0.307 32.219 31.823 0.148 0.000 1.085 58 V HN 0.943 nan 8.190 nan 0.000 0.480 59 A N 1.918 124.834 122.820 0.161 0.000 2.565 59 A HA 0.483 4.801 4.320 -0.004 0.000 0.237 59 A C 1.601 179.252 177.584 0.111 0.000 1.053 59 A CA 0.677 52.784 52.037 0.117 0.000 0.755 59 A CB -0.895 18.157 19.000 0.086 0.000 0.980 59 A HN 2.825 nan 8.150 nan 0.000 0.506 60 G N 0.863 109.722 108.800 0.099 0.000 2.268 60 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.240 60 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.240 60 G C 0.963 175.944 174.900 0.135 0.000 1.010 60 G CA 0.668 45.827 45.100 0.098 0.000 0.618 60 G HN 1.228 nan 8.290 nan 0.000 0.516 61 V N 0.715 120.739 119.914 0.182 0.000 2.283 61 V HA 0.138 4.256 4.120 -0.004 0.000 0.243 61 V C 2.516 178.742 176.094 0.220 0.000 1.039 61 V CA 2.225 64.690 62.300 0.276 0.000 1.016 61 V CB -0.267 31.792 31.823 0.393 0.000 0.650 61 V HN 0.391 nan 8.190 nan 0.000 0.449 62 L N -1.250 120.017 121.223 0.074 0.000 2.664 62 L HA 0.554 4.891 4.340 -0.004 0.000 0.233 62 L C 0.801 177.623 176.870 -0.080 0.000 1.113 62 L CA 0.564 55.334 54.840 -0.117 0.000 0.896 62 L CB 0.484 42.344 42.059 -0.332 0.000 1.163 62 L HN 0.474 nan 8.230 nan 0.000 0.497 63 G N -0.858 107.935 108.800 -0.010 0.000 2.430 63 G HA2 0.146 4.104 3.960 -0.004 0.000 0.300 63 G HA3 0.146 4.104 3.960 -0.004 0.000 0.300 63 G C -0.286 174.627 174.900 0.021 0.000 1.330 63 G CA -0.462 44.632 45.100 -0.011 0.000 0.813 63 G HN -0.058 nan 8.290 nan 0.000 0.487 64 E N -0.526 119.681 120.200 0.013 0.000 2.153 64 E HA 0.097 4.445 4.350 -0.004 0.000 0.194 64 E C 1.370 177.988 176.600 0.030 0.000 0.988 64 E CA 1.265 57.678 56.400 0.022 0.000 0.811 64 E CB 0.088 29.796 29.700 0.013 0.000 0.746 64 E HN 0.591 nan 8.360 nan 0.000 0.466 65 A N 0.755 123.589 122.820 0.024 0.000 2.313 65 A HA 0.681 4.999 4.320 -0.004 0.000 0.323 65 A C -0.349 177.265 177.584 0.049 0.000 1.133 65 A CA -0.337 51.719 52.037 0.031 0.000 0.847 65 A CB 1.018 20.025 19.000 0.011 0.000 1.308 65 A HN 0.138 nan 8.150 nan 0.000 0.475 66 A N -0.226 122.635 122.820 0.069 0.000 2.520 66 A HA 0.455 4.773 4.320 -0.004 0.000 0.235 66 A C -0.098 177.509 177.584 0.039 0.000 1.065 66 A CA 0.055 52.156 52.037 0.107 0.000 0.764 66 A CB -0.139 18.950 19.000 0.149 0.000 1.002 66 A HN 1.195 nan 8.150 nan 0.000 0.502 67 L N 2.731 124.000 121.223 0.077 0.000 2.283 67 L HA 0.358 4.695 4.340 -0.004 0.000 0.281 67 L C 0.194 177.038 176.870 -0.043 0.000 1.033 67 L CA -0.436 54.412 54.840 0.013 0.000 0.848 67 L CB 0.498 42.551 42.059 -0.010 0.000 1.226 67 L HN 0.746 nan 8.230 nan 0.000 0.429 68 K N 5.244 125.511 120.400 -0.221 0.000 2.292 68 K HA 0.390 4.708 4.320 -0.004 0.000 0.270 68 K C -0.063 176.358 176.600 -0.299 0.000 1.062 68 K CA -0.413 55.611 56.287 -0.438 0.000 0.916 68 K CB 1.279 33.415 32.500 -0.606 0.000 1.166 68 K HN 0.680 nan 8.250 nan 0.000 0.458 69 G N 4.695 113.313 108.800 -0.303 0.000 2.636 69 G HA2 0.184 4.142 3.960 -0.004 0.000 0.246 69 G HA3 0.184 4.142 3.960 -0.004 0.000 0.246 69 G C -2.331 172.286 174.900 -0.472 0.000 1.216 69 G CA -0.938 43.856 45.100 -0.510 0.000 0.854 69 G HN 0.521 nan 8.290 nan 0.000 0.572 70 P HA 0.099 nan 4.420 nan 0.000 0.274 70 P C 0.149 177.355 177.300 -0.157 0.000 1.231 70 P CA -0.454 62.475 63.100 -0.284 0.000 0.790 70 P CB 0.796 32.354 31.700 -0.238 0.000 0.951 71 M N 2.872 122.474 119.600 0.004 0.000 2.260 71 M HA 0.089 4.567 4.480 -0.004 0.000 0.348 71 M C -0.640 175.672 176.300 0.021 0.000 1.342 71 M CA 0.849 56.220 55.300 0.119 0.000 1.040 71 M CB -0.331 32.365 32.600 0.161 0.000 1.810 71 M HN 0.256 nan 8.290 nan 0.000 0.453 72 M N 5.860 125.479 119.600 0.031 0.000 2.167 72 M HA 0.396 4.874 4.480 -0.004 0.000 0.333 72 M C -0.486 175.809 176.300 -0.010 0.000 1.030 72 M CA -0.509 54.805 55.300 0.022 0.000 0.963 72 M CB 1.800 34.444 32.600 0.074 0.000 1.589 72 M HN 0.607 nan 8.290 nan 0.000 0.431 73 K N 1.252 121.639 120.400 -0.022 0.000 2.179 73 K HA 0.366 4.684 4.320 -0.004 0.000 0.238 73 K C -0.085 176.509 176.600 -0.008 0.000 1.033 73 K CA -0.913 55.352 56.287 -0.038 0.000 0.926 73 K CB 0.696 33.173 32.500 -0.037 0.000 1.151 73 K HN 0.475 nan 8.250 nan 0.000 0.492 74 K N 1.830 122.223 120.400 -0.012 0.000 2.484 74 K HA -0.138 4.180 4.320 -0.004 0.000 0.280 74 K C -0.500 176.104 176.600 0.007 0.000 1.013 74 K CA 0.644 56.935 56.287 0.007 0.000 1.029 74 K CB 0.239 32.740 32.500 0.001 0.000 0.902 74 K HN 0.477 nan 8.250 nan 0.000 0.481 75 E N 1.293 121.501 120.200 0.014 0.000 2.791 75 E HA -0.251 4.096 4.350 -0.004 0.000 0.271 75 E C -0.977 175.609 176.600 -0.023 0.000 1.044 75 E CA 1.074 57.475 56.400 0.003 0.000 0.814 75 E CB -1.187 28.517 29.700 0.007 0.000 1.400 75 E HN 0.691 nan 8.360 nan 0.000 0.423 76 Q N -0.715 119.069 119.800 -0.027 0.000 2.266 76 Q HA 0.745 5.083 4.340 -0.004 0.000 0.261 76 Q C -0.187 175.745 176.000 -0.113 0.000 0.985 76 Q CA -0.218 55.541 55.803 -0.074 0.000 0.873 76 Q CB 2.227 30.947 28.738 -0.030 0.000 1.306 76 Q HN 0.212 nan 8.270 nan 0.000 0.447 77 A N 1.679 124.300 122.820 -0.331 0.000 2.384 77 A HA 0.767 5.084 4.320 -0.004 0.000 0.312 77 A C -1.957 175.453 177.584 -0.290 0.000 1.113 77 A CA -0.442 51.331 52.037 -0.439 0.000 0.779 77 A CB 1.384 19.823 19.000 -0.934 0.000 1.307 77 A HN 0.675 nan 8.150 nan 0.000 0.436 78 Y N 0.225 120.490 120.300 -0.059 0.000 2.482 78 Y HA 0.577 5.125 4.550 -0.004 0.000 0.334 78 Y C -0.665 175.477 175.900 0.404 0.000 1.091 78 Y CA -0.482 57.750 58.100 0.220 0.000 1.027 78 Y CB 2.018 40.576 38.460 0.163 0.000 1.306 78 Y HN 0.689 nan 8.280 nan 0.000 0.446 79 S N 5.321 120.894 115.700 -0.213 0.000 2.566 79 S HA 0.835 5.302 4.470 -0.004 0.000 0.298 79 S C -1.469 172.937 174.600 -0.323 0.000 1.083 79 S CA -0.804 57.348 58.200 -0.080 0.000 0.978 79 S CB 1.691 64.907 63.200 0.025 0.000 1.073 79 S HN 0.579 nan 8.310 nan 0.000 0.491 80 L N 1.478 122.659 121.223 -0.071 0.000 2.422 80 L HA 0.549 4.887 4.340 -0.004 0.000 0.264 80 L C -0.736 175.961 176.870 -0.287 0.000 0.984 80 L CA -0.612 54.064 54.840 -0.274 0.000 0.819 80 L CB 2.561 44.403 42.059 -0.362 0.000 1.330 80 L HN 0.545 nan 8.230 nan 0.000 0.410 81 T N 2.015 116.340 114.554 -0.382 0.000 2.756 81 T HA 0.522 4.869 4.350 -0.004 0.000 0.290 81 T C -0.595 173.880 174.700 -0.375 0.000 0.985 81 T CA -0.233 61.725 62.100 -0.237 0.000 0.955 81 T CB 0.306 69.081 68.868 -0.155 0.000 0.930 81 T HN 0.084 nan 8.240 nan 0.000 0.451 82 F N 2.590 122.481 119.950 -0.097 0.000 2.411 82 F HA 0.336 4.862 4.527 -0.002 0.000 0.355 82 F C 1.790 177.548 175.800 -0.070 0.000 1.117 82 F CA -0.758 57.172 58.000 -0.117 0.000 1.139 82 F CB 1.332 40.291 39.000 -0.070 0.000 1.120 82 F HN 0.603 nan 8.300 nan 0.000 0.493 83 T N -1.551 113.022 114.554 0.033 0.000 3.044 83 T HA 0.326 4.674 4.350 -0.004 0.000 0.260 83 T C 0.085 174.824 174.700 0.064 0.000 1.019 83 T CA -0.188 61.930 62.100 0.030 0.000 0.921 83 T CB -0.227 68.625 68.868 -0.027 0.000 1.053 83 T HN 0.531 nan 8.240 nan 0.000 0.533 84 E N 0.900 121.173 120.200 0.120 0.000 2.275 84 E HA 0.637 4.985 4.350 -0.004 0.000 0.270 84 E C -0.897 175.857 176.600 0.256 0.000 0.882 84 E CA -1.099 55.395 56.400 0.157 0.000 0.758 84 E CB 2.259 32.048 29.700 0.149 0.000 1.195 84 E HN 0.358 nan 8.360 nan 0.000 0.419 85 A N 2.135 125.059 122.820 0.174 0.000 2.498 85 A HA 0.649 4.966 4.320 -0.004 0.000 0.239 85 A C 0.536 178.196 177.584 0.126 0.000 1.068 85 A CA 0.997 53.118 52.037 0.141 0.000 0.766 85 A CB 0.278 19.322 19.000 0.073 0.000 1.003 85 A HN 0.743 nan 8.150 nan 0.000 0.497 86 G N -0.262 108.532 108.800 -0.010 0.000 2.341 86 G HA2 0.464 4.421 3.960 -0.004 0.000 0.293 86 G HA3 0.464 4.421 3.960 -0.004 0.000 0.293 86 G C -0.867 173.684 174.900 -0.581 0.000 1.298 86 G CA -0.172 44.751 45.100 -0.295 0.000 0.868 86 G HN 0.964 nan 8.290 nan 0.000 0.540 87 T N 0.643 114.770 114.554 -0.712 0.000 2.807 87 T HA 0.631 4.978 4.350 -0.004 0.000 0.279 87 T C -1.514 172.793 174.700 -0.655 0.000 0.993 87 T CA -0.057 61.721 62.100 -0.537 0.000 0.970 87 T CB 0.971 69.687 68.868 -0.253 0.000 0.950 87 T HN 0.412 nan 8.240 nan 0.000 0.441 88 Y N 1.762 122.136 120.300 0.124 0.000 2.376 88 Y HA 0.383 4.930 4.550 -0.005 0.000 0.326 88 Y C 0.105 176.215 175.900 0.351 0.000 0.970 88 Y CA -1.464 56.819 58.100 0.306 0.000 1.248 88 Y CB 0.640 39.373 38.460 0.454 0.000 1.117 88 Y HN 0.505 nan 8.280 nan 0.000 0.476 89 D N 2.567 123.149 120.400 0.303 0.000 2.313 89 D HA 0.296 4.933 4.640 -0.004 0.000 0.247 89 D C -0.474 175.832 176.300 0.011 0.000 1.094 89 D CA 0.236 54.292 54.000 0.094 0.000 0.925 89 D CB 0.943 41.749 40.800 0.009 0.000 1.188 89 D HN 0.541 nan 8.370 nan 0.000 0.430 90 Y N -2.018 118.082 120.300 -0.335 0.000 2.655 90 Y HA 0.601 5.147 4.550 -0.005 0.000 0.336 90 Y C -0.653 175.062 175.900 -0.309 0.000 1.154 90 Y CA -1.094 56.603 58.100 -0.670 0.000 1.055 90 Y CB 1.395 38.926 38.460 -1.548 0.000 1.295 90 Y HN 0.511 nan 8.280 nan 0.000 0.465 91 H N -0.461 118.500 119.070 -0.181 0.000 2.942 91 H HA 0.550 5.103 4.556 -0.005 0.000 0.316 91 H C -1.436 173.953 175.328 0.102 0.000 1.323 91 H CA -1.267 54.749 56.048 -0.053 0.000 1.144 91 H CB 1.552 31.231 29.762 -0.138 0.000 1.866 91 H HN 1.062 nan 8.280 nan 0.000 0.545 92 C N 2.247 121.672 119.300 0.209 0.000 2.325 92 C HA 0.240 4.698 4.460 -0.004 0.000 0.347 92 C C 1.844 176.865 174.990 0.052 0.000 1.263 92 C CA 0.350 59.450 59.018 0.137 0.000 1.806 92 C CB -0.532 27.322 27.740 0.189 0.000 2.405 92 C HN 0.870 nan 8.230 nan 0.000 0.537 93 T N 4.735 119.220 114.554 -0.115 0.000 2.699 93 T HA -0.174 4.173 4.350 -0.004 0.000 0.268 93 T C 1.208 175.722 174.700 -0.311 0.000 1.036 93 T CA 2.197 64.193 62.100 -0.173 0.000 1.147 93 T CB -0.298 68.302 68.868 -0.447 0.000 0.862 93 T HN 0.809 nan 8.240 nan 0.000 0.446 94 F N 0.405 120.234 119.950 -0.201 0.000 2.259 94 F HA 0.042 4.566 4.527 -0.005 0.000 0.298 94 F C 1.114 176.562 175.800 -0.586 0.000 1.088 94 F CA 0.659 58.365 58.000 -0.491 0.000 1.358 94 F CB -0.219 38.284 39.000 -0.827 0.000 1.040 94 F HN 0.297 nan 8.300 nan 0.000 0.505 95 H N -1.461 117.639 119.070 0.050 0.000 2.448 95 H HA 0.223 4.776 4.556 -0.004 0.000 0.237 95 H C -2.195 172.827 175.328 -0.510 0.000 1.391 95 H CA -1.722 54.130 56.048 -0.327 0.000 1.477 95 H CB 0.434 29.902 29.762 -0.490 0.000 1.520 95 H HN -0.147 nan 8.280 nan 0.000 0.502 96 P HA -0.168 nan 4.420 nan 0.000 0.225 96 P C 1.202 178.431 177.300 -0.118 0.000 1.148 96 P CA 0.801 63.845 63.100 -0.093 0.000 0.779 96 P CB -0.110 31.490 31.700 -0.167 0.000 0.780 97 F N -2.277 117.707 119.950 0.058 0.000 2.408 97 F HA 0.045 4.569 4.527 -0.005 0.000 0.300 97 F C 0.912 176.744 175.800 0.054 0.000 1.090 97 F CA 0.108 58.128 58.000 0.033 0.000 1.427 97 F CB -1.652 37.366 39.000 0.030 0.000 1.070 97 F HN -0.223 nan 8.300 nan 0.000 0.549 98 M N 2.523 121.921 119.600 -0.338 0.000 2.156 98 M HA 0.327 4.804 4.480 -0.004 0.000 0.345 98 M C -0.384 175.994 176.300 0.129 0.000 1.398 98 M CA 0.623 55.846 55.300 -0.129 0.000 1.148 98 M CB 0.693 33.081 32.600 -0.352 0.000 1.663 98 M HN 0.100 nan 8.290 nan 0.000 0.464 99 R N 1.546 122.142 120.500 0.160 0.000 2.795 99 R HA 0.889 5.226 4.340 -0.004 0.000 0.275 99 R C -0.309 175.914 176.300 -0.129 0.000 0.981 99 R CA -0.951 55.153 56.100 0.007 0.000 0.917 99 R CB 2.411 32.679 30.300 -0.052 0.000 1.202 99 R HN 0.825 nan 8.270 nan 0.000 0.469 100 G N 0.558 108.896 108.800 -0.771 0.000 2.687 100 G HA2 0.582 4.539 3.960 -0.004 0.000 0.291 100 G HA3 0.582 4.539 3.960 -0.004 0.000 0.291 100 G C -1.744 172.613 174.900 -0.906 0.000 1.420 100 G CA -0.791 43.777 45.100 -0.886 0.000 0.796 100 G HN 0.531 nan 8.290 nan 0.000 0.485 101 K N -1.425 118.787 120.400 -0.313 0.000 2.551 101 K HA 0.705 5.022 4.320 -0.004 0.000 0.269 101 K C -1.814 174.899 176.600 0.189 0.000 0.949 101 K CA -0.894 55.392 56.287 -0.002 0.000 0.849 101 K CB 2.377 34.845 32.500 -0.054 0.000 1.411 101 K HN 0.365 nan 8.250 nan 0.000 0.432 102 V N 1.989 122.042 119.914 0.232 0.000 2.357 102 V HA 0.278 4.396 4.120 -0.004 0.000 0.284 102 V C -0.608 175.413 176.094 -0.121 0.000 1.018 102 V CA -0.877 61.425 62.300 0.003 0.000 0.841 102 V CB 1.497 33.191 31.823 -0.215 0.000 0.991 102 V HN 0.579 nan 8.190 nan 0.000 0.437 103 V N 6.087 125.840 119.914 -0.268 0.000 2.318 103 V HA 0.328 4.445 4.120 -0.004 0.000 0.271 103 V C 0.013 175.980 176.094 -0.211 0.000 1.030 103 V CA -0.466 61.638 62.300 -0.326 0.000 0.844 103 V CB 1.483 32.919 31.823 -0.644 0.000 1.015 103 V HN 0.623 nan 8.190 nan 0.000 0.460 104 V N 5.734 125.586 119.914 -0.103 0.000 2.350 104 V HA 0.393 4.510 4.120 -0.004 0.000 0.276 104 V C 0.385 176.492 176.094 0.022 0.000 1.028 104 V CA -0.534 61.764 62.300 -0.004 0.000 0.860 104 V CB 1.004 32.909 31.823 0.136 0.000 0.990 104 V HN 0.870 nan 8.190 nan 0.000 0.453 105 E N 0.000 120.219 120.200 0.031 0.000 2.725 105 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 105 E CA 0.000 56.425 56.400 0.041 0.000 0.976 105 E CB 0.000 29.733 29.700 0.055 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440