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 3iea_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFLRG 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 0.000 176.252 176.300 -0.081 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 2 K N -0.282 120.039 120.400 -0.133 0.000 2.373 2 K HA 0.681 5.001 4.320 -0.000 0.000 0.202 2 K C -0.178 176.266 176.600 -0.261 0.000 1.025 2 K CA -0.131 56.068 56.287 -0.147 0.000 1.115 2 K CB 1.297 33.716 32.500 -0.134 0.000 0.858 2 K HN 0.347 nan 8.250 nan 0.000 0.525 3 A N 0.741 123.366 122.820 -0.325 0.000 2.610 3 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 3 A C -0.696 176.686 177.584 -0.336 0.000 1.086 3 A CA -0.721 51.042 52.037 -0.457 0.000 0.677 3 A CB 1.279 19.768 19.000 -0.852 0.000 1.278 3 A HN 0.082 nan 8.150 nan 0.000 0.414 4 T N -1.325 113.035 114.554 -0.323 0.000 2.916 4 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 4 T C -0.581 173.964 174.700 -0.258 0.000 1.064 4 T CA -0.548 61.411 62.100 -0.234 0.000 1.011 4 T CB 1.147 69.917 68.868 -0.163 0.000 1.152 4 T HN 0.578 nan 8.240 nan 0.000 0.510 5 I N 2.301 122.756 120.570 -0.191 0.000 2.354 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 5 I C -1.704 174.323 176.117 -0.149 0.000 1.007 5 I CA -2.331 58.854 61.300 -0.192 0.000 1.167 5 I CB 1.782 39.715 38.000 -0.110 0.000 1.320 5 I HN 0.515 nan 8.210 nan 0.000 0.458 6 P HA -0.093 nan 4.420 nan 0.000 0.216 6 P C 0.333 177.563 177.300 -0.117 0.000 1.153 6 P CA 0.979 63.993 63.100 -0.142 0.000 0.848 6 P CB 0.301 31.905 31.700 -0.161 0.000 0.787 7 S N -0.904 114.749 115.700 -0.077 0.000 2.672 7 S HA 0.177 4.646 4.470 -0.000 0.000 0.291 7 S C 0.799 175.495 174.600 0.160 0.000 1.145 7 S CA -0.627 57.585 58.200 0.021 0.000 1.013 7 S CB 0.754 63.964 63.200 0.017 0.000 1.017 7 S HN -0.147 nan 8.310 nan 0.000 0.487 8 E N 2.282 122.565 120.200 0.138 0.000 2.150 8 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 8 E C 0.366 177.112 176.600 0.242 0.000 0.985 8 E CA 0.779 57.290 56.400 0.186 0.000 0.814 8 E CB 0.052 29.805 29.700 0.087 0.000 0.752 8 E HN 0.523 nan 8.360 nan 0.000 0.466 9 S N 1.017 116.844 115.700 0.212 0.000 2.651 9 S HA 0.384 4.854 4.470 -0.000 0.000 0.291 9 S C -2.435 172.349 174.600 0.307 0.000 1.141 9 S CA -1.360 56.951 58.200 0.185 0.000 1.027 9 S CB 1.653 64.925 63.200 0.120 0.000 1.043 9 S HN -0.095 nan 8.310 nan 0.000 0.530 10 P HA 0.313 nan 4.420 nan 0.000 0.270 10 P C -0.924 176.511 177.300 0.224 0.000 1.223 10 P CA -0.180 63.017 63.100 0.161 0.000 0.785 10 P CB 0.227 31.940 31.700 0.022 0.000 0.923 11 F N -1.262 118.758 119.950 0.116 0.000 2.664 11 F HA 0.826 5.353 4.527 -0.001 0.000 0.329 11 F C -0.484 175.361 175.800 0.075 0.000 1.090 11 F CA -2.219 55.829 58.000 0.079 0.000 0.978 11 F CB 0.271 39.310 39.000 0.066 0.000 1.378 11 F HN 0.253 nan 8.300 nan 0.000 0.495 12 A N 0.595 123.556 122.820 0.235 0.000 2.488 12 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 12 A C 1.212 178.867 177.584 0.119 0.000 1.083 12 A CA 0.061 52.171 52.037 0.122 0.000 0.768 12 A CB -0.141 18.932 19.000 0.123 0.000 1.017 12 A HN 1.425 nan 8.150 nan 0.000 0.496 13 A N 2.950 125.787 122.820 0.028 0.000 1.978 13 A HA 0.093 4.413 4.320 -0.000 0.000 0.220 13 A C 2.276 179.913 177.584 0.089 0.000 1.170 13 A CA 2.126 54.182 52.037 0.032 0.000 0.636 13 A CB -0.773 18.237 19.000 0.016 0.000 0.810 13 A HN 1.748 nan 8.150 nan 0.000 0.448 14 A N -0.111 122.760 122.820 0.085 0.000 2.076 14 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 14 A C 1.757 179.399 177.584 0.097 0.000 1.160 14 A CA 1.553 53.637 52.037 0.078 0.000 0.653 14 A CB -0.462 18.576 19.000 0.063 0.000 0.801 14 A HN 0.686 nan 8.150 nan 0.000 0.455 15 E N -0.379 119.910 120.200 0.148 0.000 2.427 15 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 15 E C -0.187 176.499 176.600 0.144 0.000 1.028 15 E CA -0.012 56.476 56.400 0.146 0.000 0.864 15 E CB -0.002 29.811 29.700 0.189 0.000 0.813 15 E HN 0.397 nan 8.360 nan 0.000 0.514 16 V N 2.008 122.027 119.914 0.174 0.000 2.614 16 V HA 0.194 4.313 4.120 -0.000 0.000 0.291 16 V C 0.445 176.587 176.094 0.081 0.000 1.049 16 V CA -0.479 61.910 62.300 0.149 0.000 1.038 16 V CB 1.015 32.930 31.823 0.153 0.000 0.980 16 V HN 0.137 nan 8.190 nan 0.000 0.481 17 A N 4.079 126.933 122.820 0.057 0.000 2.407 17 A HA 0.323 4.643 4.320 -0.000 0.000 0.248 17 A C 0.164 177.766 177.584 0.030 0.000 1.082 17 A CA -0.608 51.450 52.037 0.035 0.000 0.785 17 A CB 0.004 19.016 19.000 0.021 0.000 1.020 17 A HN 0.851 nan 8.150 nan 0.000 0.489 18 D N 0.632 121.047 120.400 0.024 0.000 2.472 18 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 18 D C 1.360 177.667 176.300 0.013 0.000 1.141 18 D CA 1.877 55.888 54.000 0.018 0.000 0.875 18 D CB 0.680 41.489 40.800 0.016 0.000 1.192 18 D HN 1.100 nan 8.370 nan 0.000 0.450 19 G N 0.762 109.568 108.800 0.010 0.000 2.225 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 19 G C 0.572 175.473 174.900 0.002 0.000 0.988 19 G CA 0.376 45.479 45.100 0.005 0.000 0.625 19 G HN 0.895 nan 8.290 nan 0.000 0.527 20 A N 0.145 122.969 122.820 0.006 0.000 2.466 20 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 20 A C 0.725 178.301 177.584 -0.014 0.000 1.074 20 A CA 0.215 52.253 52.037 0.001 0.000 0.774 20 A CB 0.165 19.174 19.000 0.016 0.000 1.015 20 A HN 0.859 nan 8.150 nan 0.000 0.498 21 I N 1.810 122.362 120.570 -0.029 0.000 2.494 21 I HA 0.180 4.349 4.170 -0.000 0.000 0.289 21 I C -0.536 175.519 176.117 -0.103 0.000 1.106 21 I CA 0.253 61.518 61.300 -0.059 0.000 1.369 21 I CB 0.311 38.271 38.000 -0.065 0.000 1.410 21 I HN 0.206 nan 8.210 nan 0.000 0.523 22 V N 7.608 127.464 119.914 -0.098 0.000 2.588 22 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 22 V C -0.178 175.833 176.094 -0.138 0.000 1.042 22 V CA -0.679 61.553 62.300 -0.113 0.000 0.877 22 V CB 2.426 34.228 31.823 -0.035 0.000 0.996 22 V HN 0.329 nan 8.190 nan 0.000 0.425 23 V N 4.182 123.956 119.914 -0.232 0.000 2.334 23 V HA 0.400 4.519 4.120 -0.000 0.000 0.281 23 V C -0.194 175.949 176.094 0.081 0.000 1.016 23 V CA -0.708 61.517 62.300 -0.124 0.000 0.832 23 V CB 1.418 33.042 31.823 -0.331 0.000 0.999 23 V HN 0.813 nan 8.190 nan 0.000 0.439 24 D N 4.776 125.247 120.400 0.118 0.000 2.304 24 D HA 0.482 5.122 4.640 -0.000 0.000 0.247 24 D C -0.306 176.109 176.300 0.192 0.000 1.089 24 D CA 0.012 54.096 54.000 0.140 0.000 0.910 24 D CB 2.447 43.297 40.800 0.083 0.000 1.199 24 D HN 0.348 nan 8.370 nan 0.000 0.426 25 I N 0.940 121.602 120.570 0.153 0.000 2.406 25 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 25 I C -0.130 175.969 176.117 -0.031 0.000 0.999 25 I CA -0.589 60.718 61.300 0.011 0.000 1.124 25 I CB 1.731 39.693 38.000 -0.063 0.000 1.289 25 I HN 0.287 nan 8.210 nan 0.000 0.441 26 A N 4.977 127.746 122.820 -0.085 0.000 2.594 26 A HA 0.563 4.883 4.320 -0.000 0.000 0.296 26 A C -0.345 177.206 177.584 -0.055 0.000 1.056 26 A CA -0.760 51.259 52.037 -0.030 0.000 0.693 26 A CB 1.264 20.269 19.000 0.008 0.000 1.278 26 A HN 0.631 nan 8.150 nan 0.000 0.408 27 K N 2.297 122.682 120.400 -0.024 0.000 3.012 27 K HA -0.193 4.127 4.320 -0.000 0.000 0.259 27 K C 0.276 176.833 176.600 -0.072 0.000 0.989 27 K CA 1.107 57.374 56.287 -0.033 0.000 0.728 27 K CB -1.631 30.854 32.500 -0.025 0.000 1.260 27 K HN 1.607 nan 8.250 nan 0.000 0.480 28 M N -2.776 116.756 119.600 -0.113 0.000 2.653 28 M HA -0.225 4.255 4.480 -0.000 0.000 0.203 28 M C -0.349 175.815 176.300 -0.227 0.000 0.502 28 M CA 1.583 56.771 55.300 -0.188 0.000 0.601 28 M CB -2.076 30.452 32.600 -0.121 0.000 2.228 28 M HN 0.338 nan 8.290 nan 0.000 0.711 29 K N -0.489 119.762 120.400 -0.249 0.000 2.464 29 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 29 K C -0.938 175.535 176.600 -0.212 0.000 0.933 29 K CA -0.700 55.473 56.287 -0.189 0.000 0.801 29 K CB 1.819 34.283 32.500 -0.059 0.000 1.271 29 K HN -0.090 nan 8.250 nan 0.000 0.430 30 Y N 1.852 122.172 120.300 0.034 0.000 2.480 30 Y HA 0.018 4.568 4.550 -0.001 0.000 0.341 30 Y C 1.272 177.229 175.900 0.095 0.000 1.031 30 Y CA 0.011 58.185 58.100 0.124 0.000 1.295 30 Y CB 0.570 39.171 38.460 0.235 0.000 1.162 30 Y HN 0.654 nan 8.280 nan 0.000 0.523 31 E N 1.300 121.630 120.200 0.217 0.000 2.478 31 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 31 E C -0.160 176.511 176.600 0.119 0.000 1.046 31 E CA 0.670 57.145 56.400 0.125 0.000 0.870 31 E CB 0.202 29.952 29.700 0.083 0.000 0.818 31 E HN 0.519 nan 8.360 nan 0.000 0.527 32 T N 1.587 116.234 114.554 0.155 0.000 3.150 32 T HA 0.159 4.509 4.350 -0.000 0.000 0.383 32 T C -2.209 172.590 174.700 0.164 0.000 1.313 32 T CA -1.332 60.843 62.100 0.124 0.000 1.235 32 T CB 1.420 70.335 68.868 0.078 0.000 1.088 32 T HN -0.069 nan 8.240 nan 0.000 0.556 33 P HA -0.044 nan 4.420 nan 0.000 0.218 33 P C 0.345 177.696 177.300 0.085 0.000 1.149 33 P CA 0.846 64.027 63.100 0.134 0.000 0.817 33 P CB 0.410 32.169 31.700 0.099 0.000 0.785 34 E N -0.004 120.248 120.200 0.087 0.000 2.255 34 E HA 0.331 4.681 4.350 -0.000 0.000 0.245 34 E C -1.385 175.266 176.600 0.085 0.000 0.909 34 E CA -0.944 55.494 56.400 0.063 0.000 0.747 34 E CB 0.225 29.968 29.700 0.071 0.000 1.215 34 E HN -0.150 nan 8.360 nan 0.000 0.424 35 L N 4.951 126.192 121.223 0.029 0.000 2.289 35 L HA 0.353 4.693 4.340 -0.000 0.000 0.285 35 L C -1.143 175.671 176.870 -0.093 0.000 1.049 35 L CA -0.374 54.480 54.840 0.022 0.000 0.804 35 L CB 1.053 43.109 42.059 -0.006 0.000 1.195 35 L HN 0.558 nan 8.230 nan 0.000 0.428 36 H N 5.204 124.257 119.070 -0.029 0.000 2.504 36 H HA 0.620 5.176 4.556 0.000 0.000 0.322 36 H C -0.506 174.796 175.328 -0.042 0.000 1.055 36 H CA -0.370 55.656 56.048 -0.035 0.000 1.231 36 H CB 1.642 31.390 29.762 -0.022 0.000 1.417 36 H HN 0.609 nan 8.280 nan 0.000 0.472 37 V N 0.482 120.402 119.914 0.010 0.000 3.156 37 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 37 V C -0.591 175.517 176.094 0.022 0.000 1.234 37 V CA -1.155 61.149 62.300 0.006 0.000 1.065 37 V CB 2.742 34.546 31.823 -0.032 0.000 1.088 37 V HN 0.516 nan 8.190 nan 0.000 0.451 38 K N 0.373 120.793 120.400 0.034 0.000 2.166 38 K HA 0.678 4.998 4.320 -0.000 0.000 0.245 38 K C -0.949 175.689 176.600 0.063 0.000 0.967 38 K CA -0.896 55.417 56.287 0.044 0.000 0.863 38 K CB 2.394 34.916 32.500 0.035 0.000 1.107 38 K HN 0.556 nan 8.250 nan 0.000 0.436 39 V N 1.568 121.522 119.914 0.067 0.000 2.644 39 V HA -0.004 4.115 4.120 -0.000 0.000 0.305 39 V C 1.381 177.513 176.094 0.065 0.000 1.053 39 V CA 1.989 64.338 62.300 0.082 0.000 1.186 39 V CB 0.139 32.003 31.823 0.068 0.000 0.895 39 V HN 1.161 nan 8.190 nan 0.000 0.490 40 G N 3.779 112.622 108.800 0.072 0.000 2.176 40 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.253 40 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.253 40 G C -0.046 174.880 174.900 0.043 0.000 0.979 40 G CA 0.072 45.197 45.100 0.042 0.000 0.641 40 G HN 0.681 nan 8.290 nan 0.000 0.530 41 D N 1.048 121.492 120.400 0.073 0.000 2.382 41 D HA 0.507 5.147 4.640 -0.000 0.000 0.245 41 D C 0.398 176.750 176.300 0.087 0.000 1.120 41 D CA 0.651 54.691 54.000 0.066 0.000 0.890 41 D CB 1.076 41.914 40.800 0.063 0.000 1.201 41 D HN 0.049 nan 8.370 nan 0.000 0.433 42 T N 1.533 116.109 114.554 0.037 0.000 2.749 42 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 42 T C -0.049 174.654 174.700 0.005 0.000 0.970 42 T CA -0.573 61.535 62.100 0.014 0.000 0.980 42 T CB 0.952 69.806 68.868 -0.023 0.000 0.924 42 T HN -0.040 nan 8.240 nan 0.000 0.456 43 V N 4.083 124.002 119.914 0.009 0.000 2.483 43 V HA 0.534 4.653 4.120 -0.000 0.000 0.295 43 V C 0.311 176.269 176.094 -0.228 0.000 1.035 43 V CA -0.640 61.561 62.300 -0.166 0.000 0.896 43 V CB 1.893 33.571 31.823 -0.243 0.000 0.986 43 V HN 0.917 nan 8.190 nan 0.000 0.447 44 T N 4.232 118.626 114.554 -0.266 0.000 2.812 44 T HA 0.411 4.760 4.350 -0.000 0.000 0.282 44 T C -0.753 173.858 174.700 -0.148 0.000 0.990 44 T CA -0.309 61.757 62.100 -0.058 0.000 0.960 44 T CB 0.819 69.727 68.868 0.066 0.000 0.948 44 T HN 0.566 nan 8.240 nan 0.000 0.438 45 W N 3.561 124.916 121.300 0.091 0.000 2.365 45 W HA 0.583 5.244 4.660 0.001 0.000 0.316 45 W C -0.389 176.174 176.519 0.074 0.000 1.164 45 W CA -0.875 56.541 57.345 0.118 0.000 1.204 45 W CB 0.845 30.409 29.460 0.174 0.000 1.213 45 W HN 0.401 nan 8.180 nan 0.000 0.539 46 I N 3.329 124.055 120.570 0.259 0.000 2.447 46 I HA 0.079 4.248 4.170 -0.000 0.000 0.287 46 I C -0.006 176.212 176.117 0.167 0.000 1.023 46 I CA -0.849 60.541 61.300 0.149 0.000 1.083 46 I CB 1.646 39.693 38.000 0.079 0.000 1.245 46 I HN 0.237 nan 8.210 nan 0.000 0.434 47 N N 5.760 124.548 118.700 0.147 0.000 2.411 47 N HA 0.182 4.922 4.740 -0.000 0.000 0.259 47 N C 0.511 176.087 175.510 0.110 0.000 1.103 47 N CA -0.111 53.034 53.050 0.159 0.000 0.954 47 N CB 0.879 39.471 38.487 0.176 0.000 1.085 47 N HN 0.385 nan 8.380 nan 0.000 0.485 48 R N 1.751 122.312 120.500 0.102 0.000 2.334 48 R HA 0.123 4.462 4.340 -0.000 0.000 0.216 48 R C -0.127 176.212 176.300 0.066 0.000 0.905 48 R CA 0.129 56.271 56.100 0.071 0.000 1.064 48 R CB -0.189 30.145 30.300 0.057 0.000 1.046 48 R HN 0.754 nan 8.270 nan 0.000 0.508 49 E N -1.720 118.534 120.200 0.089 0.000 2.410 49 E HA 0.604 4.954 4.350 -0.000 0.000 0.269 49 E C -0.124 176.503 176.600 0.045 0.000 0.937 49 E CA -0.612 55.828 56.400 0.068 0.000 0.793 49 E CB 1.173 30.923 29.700 0.083 0.000 1.314 49 E HN -0.179 nan 8.360 nan 0.000 0.447 50 A N 0.816 123.646 122.820 0.017 0.000 2.066 50 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 50 A C 1.108 178.666 177.584 -0.044 0.000 1.157 50 A CA 0.612 52.645 52.037 -0.007 0.000 0.670 50 A CB -0.419 18.578 19.000 -0.005 0.000 0.804 50 A HN 0.577 nan 8.150 nan 0.000 0.453 51 M N 1.298 120.853 119.600 -0.076 0.000 2.227 51 M HA 0.297 4.777 4.480 -0.000 0.000 0.349 51 M C -2.752 173.334 176.300 -0.358 0.000 1.443 51 M CA -2.813 52.371 55.300 -0.192 0.000 1.110 51 M CB 0.244 32.708 32.600 -0.227 0.000 1.773 51 M HN -0.136 nan 8.290 nan 0.000 0.463 52 P HA 0.176 nan 4.420 nan 0.000 0.271 52 P C -1.298 175.782 177.300 -0.367 0.000 1.218 52 P CA 0.288 63.260 63.100 -0.214 0.000 0.780 52 P CB 0.500 32.140 31.700 -0.101 0.000 0.901 53 H N 1.329 120.427 119.070 0.047 0.000 2.928 53 H HA 0.414 4.970 4.556 -0.000 0.000 0.371 53 H C -0.006 175.336 175.328 0.023 0.000 1.186 53 H CA -0.409 55.678 56.048 0.065 0.000 1.134 53 H CB 2.273 32.072 29.762 0.062 0.000 1.824 53 H HN 0.491 nan 8.280 nan 0.000 0.554 54 N N -0.115 118.677 118.700 0.154 0.000 3.167 54 N HA 0.419 5.159 4.740 -0.000 0.000 0.323 54 N C -0.985 174.512 175.510 -0.021 0.000 1.478 54 N CA -0.629 52.414 53.050 -0.012 0.000 0.753 54 N CB 1.336 39.756 38.487 -0.113 0.000 1.721 54 N HN 0.327 nan 8.380 nan 0.000 0.618 55 V N -3.242 116.545 119.914 -0.213 0.000 2.735 55 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 55 V C -1.024 174.951 176.094 -0.199 0.000 1.061 55 V CA -0.647 61.466 62.300 -0.311 0.000 0.913 55 V CB 1.231 32.531 31.823 -0.872 0.000 1.005 55 V HN 0.999 nan 8.190 nan 0.000 0.428 56 H N 3.738 122.566 119.070 -0.403 0.000 3.108 56 H HA 0.641 5.197 4.556 -0.001 0.000 0.329 56 H C -2.037 173.069 175.328 -0.371 0.000 0.978 56 H CA -0.832 55.006 56.048 -0.350 0.000 1.413 56 H CB 1.406 30.812 29.762 -0.593 0.000 1.670 56 H HN 0.680 nan 8.280 nan 0.000 0.512 57 F N 5.775 125.853 119.950 0.214 0.000 2.388 57 F HA 0.220 4.746 4.527 -0.001 0.000 0.358 57 F C 0.414 176.376 175.800 0.271 0.000 1.122 57 F CA -0.761 57.368 58.000 0.215 0.000 1.056 57 F CB 1.166 40.244 39.000 0.130 0.000 1.155 57 F HN 0.292 nan 8.300 nan 0.000 0.461 58 V N 1.080 121.201 119.914 0.346 0.000 3.319 58 V HA 0.700 4.820 4.120 -0.000 0.000 0.303 58 V C 0.594 176.821 176.094 0.222 0.000 1.094 58 V CA -1.264 61.201 62.300 0.275 0.000 1.106 58 V CB 0.433 32.347 31.823 0.151 0.000 1.099 58 V HN 0.896 nan 8.190 nan 0.000 0.476 59 A N 1.655 124.575 122.820 0.167 0.000 2.546 59 A HA 0.517 4.836 4.320 -0.000 0.000 0.243 59 A C 1.500 179.153 177.584 0.114 0.000 1.063 59 A CA 0.615 52.724 52.037 0.121 0.000 0.757 59 A CB -0.809 18.245 19.000 0.089 0.000 0.991 59 A HN 2.756 nan 8.150 nan 0.000 0.503 60 G N 1.007 109.872 108.800 0.109 0.000 2.259 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 60 G C 0.909 175.901 174.900 0.153 0.000 1.001 60 G CA 0.498 45.664 45.100 0.110 0.000 0.627 60 G HN 1.165 nan 8.290 nan 0.000 0.501 61 V N 0.889 120.924 119.914 0.201 0.000 2.302 61 V HA 0.187 4.306 4.120 -0.000 0.000 0.243 61 V C 2.478 178.720 176.094 0.246 0.000 1.036 61 V CA 2.173 64.654 62.300 0.302 0.000 1.020 61 V CB -0.317 31.761 31.823 0.426 0.000 0.657 61 V HN 0.358 nan 8.190 nan 0.000 0.453 62 L N -1.130 120.147 121.223 0.090 0.000 2.731 62 L HA 0.590 4.929 4.340 -0.000 0.000 0.240 62 L C 0.809 177.649 176.870 -0.050 0.000 1.120 62 L CA 0.595 55.375 54.840 -0.099 0.000 0.913 62 L CB 0.517 42.394 42.059 -0.303 0.000 1.213 62 L HN 0.483 nan 8.230 nan 0.000 0.515 63 G N -0.843 107.967 108.800 0.016 0.000 2.340 63 G HA2 0.099 4.058 3.960 -0.000 0.000 0.299 63 G HA3 0.099 4.058 3.960 -0.000 0.000 0.299 63 G C -0.395 174.528 174.900 0.038 0.000 1.291 63 G CA -0.473 44.636 45.100 0.013 0.000 0.841 63 G HN -0.113 nan 8.290 nan 0.000 0.500 64 E N -0.512 119.705 120.200 0.028 0.000 2.285 64 E HA 0.226 4.575 4.350 -0.000 0.000 0.194 64 E C 1.257 177.879 176.600 0.037 0.000 0.997 64 E CA 0.786 57.207 56.400 0.034 0.000 0.845 64 E CB 0.308 30.023 29.700 0.025 0.000 0.782 64 E HN 0.578 nan 8.360 nan 0.000 0.491 65 A N 1.018 123.855 122.820 0.029 0.000 2.312 65 A HA 0.636 4.955 4.320 -0.000 0.000 0.328 65 A C -0.141 177.472 177.584 0.049 0.000 1.158 65 A CA -0.391 51.664 52.037 0.030 0.000 0.821 65 A CB 1.001 20.007 19.000 0.009 0.000 1.170 65 A HN 0.138 nan 8.150 nan 0.000 0.490 66 A N 0.773 123.633 122.820 0.066 0.000 2.483 66 A HA 0.464 4.784 4.320 -0.000 0.000 0.238 66 A C -0.054 177.555 177.584 0.040 0.000 1.070 66 A CA -0.036 52.063 52.037 0.104 0.000 0.770 66 A CB -0.033 19.049 19.000 0.136 0.000 1.008 66 A HN 1.230 nan 8.150 nan 0.000 0.497 67 L N 2.419 123.692 121.223 0.083 0.000 2.283 67 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 67 L C -0.397 176.449 176.870 -0.039 0.000 1.033 67 L CA -0.338 54.516 54.840 0.022 0.000 0.848 67 L CB 0.487 42.554 42.059 0.013 0.000 1.226 67 L HN 0.675 nan 8.230 nan 0.000 0.429 68 K N 4.652 124.923 120.400 -0.214 0.000 2.268 68 K HA 0.370 4.690 4.320 -0.000 0.000 0.276 68 K C 0.363 176.807 176.600 -0.258 0.000 1.080 68 K CA -0.494 55.551 56.287 -0.404 0.000 0.910 68 K CB 1.353 33.554 32.500 -0.499 0.000 1.163 68 K HN 0.672 nan 8.250 nan 0.000 0.465 69 G N 3.954 112.596 108.800 -0.262 0.000 2.594 69 G HA2 0.155 4.115 3.960 -0.000 0.000 0.243 69 G HA3 0.155 4.115 3.960 -0.000 0.000 0.243 69 G C -2.140 172.486 174.900 -0.456 0.000 1.229 69 G CA -0.910 43.912 45.100 -0.464 0.000 0.843 69 G HN 0.322 nan 8.290 nan 0.000 0.578 70 P HA 0.108 nan 4.420 nan 0.000 0.274 70 P C -0.093 177.042 177.300 -0.274 0.000 1.231 70 P CA -0.373 62.528 63.100 -0.331 0.000 0.790 70 P CB 0.803 32.340 31.700 -0.272 0.000 0.951 71 M N 2.450 121.956 119.600 -0.156 0.000 2.246 71 M HA 0.183 4.663 4.480 -0.000 0.000 0.350 71 M C 0.538 176.793 176.300 -0.075 0.000 1.406 71 M CA 0.680 55.921 55.300 -0.098 0.000 1.089 71 M CB -0.686 31.872 32.600 -0.070 0.000 1.782 71 M HN 0.364 nan 8.290 nan 0.000 0.457 72 M N 3.248 122.826 119.600 -0.037 0.000 2.157 72 M HA 0.290 4.770 4.480 -0.000 0.000 0.354 72 M C 0.428 176.730 176.300 0.004 0.000 1.170 72 M CA -0.242 55.053 55.300 -0.008 0.000 1.060 72 M CB 1.416 34.038 32.600 0.037 0.000 1.615 72 M HN 0.499 nan 8.290 nan 0.000 0.460 73 K N 1.590 121.988 120.400 -0.004 0.000 2.155 73 K HA 0.269 4.589 4.320 -0.000 0.000 0.237 73 K C -0.021 176.589 176.600 0.017 0.000 1.040 73 K CA -0.691 55.594 56.287 -0.002 0.000 0.912 73 K CB 0.583 33.080 32.500 -0.004 0.000 1.137 73 K HN 0.500 nan 8.250 nan 0.000 0.498 74 K N 1.737 122.147 120.400 0.017 0.000 2.489 74 K HA -0.137 4.182 4.320 -0.000 0.000 0.278 74 K C -0.449 176.167 176.600 0.027 0.000 1.000 74 K CA 0.585 56.891 56.287 0.030 0.000 1.012 74 K CB 0.291 32.805 32.500 0.023 0.000 0.903 74 K HN 0.468 nan 8.250 nan 0.000 0.485 75 E N 1.054 121.273 120.200 0.033 0.000 2.722 75 E HA -0.259 4.091 4.350 -0.000 0.000 0.265 75 E C -0.882 175.721 176.600 0.004 0.000 1.081 75 E CA 1.098 57.512 56.400 0.024 0.000 0.781 75 E CB -1.242 28.473 29.700 0.026 0.000 1.372 75 E HN 0.680 nan 8.360 nan 0.000 0.423 76 Q N -0.947 118.849 119.800 -0.007 0.000 2.248 76 Q HA 0.772 5.111 4.340 -0.000 0.000 0.263 76 Q C -0.198 175.732 176.000 -0.116 0.000 1.007 76 Q CA -0.208 55.557 55.803 -0.063 0.000 0.877 76 Q CB 2.167 30.881 28.738 -0.040 0.000 1.315 76 Q HN 0.204 nan 8.270 nan 0.000 0.454 77 A N 1.121 123.735 122.820 -0.344 0.000 2.479 77 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 77 A C -2.115 175.150 177.584 -0.531 0.000 1.121 77 A CA -0.422 51.355 52.037 -0.433 0.000 0.743 77 A CB 1.521 20.166 19.000 -0.592 0.000 1.323 77 A HN 0.656 nan 8.150 nan 0.000 0.415 78 Y N 0.185 120.340 120.300 -0.241 0.000 2.482 78 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 78 Y C -0.627 175.478 175.900 0.341 0.000 1.091 78 Y CA -0.452 57.680 58.100 0.054 0.000 1.027 78 Y CB 2.085 40.589 38.460 0.074 0.000 1.306 78 Y HN 0.696 nan 8.280 nan 0.000 0.446 79 S N 5.280 120.899 115.700 -0.134 0.000 2.566 79 S HA 0.839 5.308 4.470 -0.000 0.000 0.298 79 S C -1.439 172.988 174.600 -0.290 0.000 1.083 79 S CA -0.793 57.389 58.200 -0.029 0.000 0.978 79 S CB 1.567 64.816 63.200 0.082 0.000 1.073 79 S HN 0.576 nan 8.310 nan 0.000 0.491 80 L N 1.409 122.585 121.223 -0.078 0.000 2.422 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 80 L C -0.714 175.961 176.870 -0.325 0.000 0.984 80 L CA -0.661 53.998 54.840 -0.302 0.000 0.819 80 L CB 2.554 44.352 42.059 -0.435 0.000 1.330 80 L HN 0.524 nan 8.230 nan 0.000 0.410 81 T N 1.845 116.167 114.554 -0.386 0.000 2.758 81 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 81 T C -0.554 173.918 174.700 -0.379 0.000 0.981 81 T CA -0.219 61.732 62.100 -0.249 0.000 0.965 81 T CB 0.362 69.136 68.868 -0.156 0.000 0.927 81 T HN 0.087 nan 8.240 nan 0.000 0.448 82 F N 2.593 122.488 119.950 -0.092 0.000 2.411 82 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 82 F C 1.840 177.604 175.800 -0.061 0.000 1.117 82 F CA -0.704 57.233 58.000 -0.106 0.000 1.139 82 F CB 1.204 40.171 39.000 -0.055 0.000 1.120 82 F HN 0.613 nan 8.300 nan 0.000 0.493 83 T N -1.556 113.024 114.554 0.044 0.000 3.044 83 T HA 0.246 4.596 4.350 -0.000 0.000 0.260 83 T C 0.055 174.793 174.700 0.063 0.000 1.019 83 T CA -0.231 61.885 62.100 0.026 0.000 0.921 83 T CB -0.062 68.785 68.868 -0.035 0.000 1.053 83 T HN 0.591 nan 8.240 nan 0.000 0.533 84 E N 0.563 120.838 120.200 0.125 0.000 2.321 84 E HA 0.606 4.956 4.350 -0.000 0.000 0.281 84 E C -0.912 175.834 176.600 0.242 0.000 0.910 84 E CA -0.870 55.620 56.400 0.150 0.000 0.770 84 E CB 1.965 31.743 29.700 0.130 0.000 1.225 84 E HN 0.343 nan 8.360 nan 0.000 0.417 85 A N 2.545 125.462 122.820 0.161 0.000 2.531 85 A HA 0.575 4.894 4.320 -0.000 0.000 0.236 85 A C 0.632 178.282 177.584 0.110 0.000 1.062 85 A CA 1.158 53.271 52.037 0.126 0.000 0.760 85 A CB 0.084 19.121 19.000 0.063 0.000 0.995 85 A HN 0.820 nan 8.150 nan 0.000 0.501 86 G N -0.073 108.704 108.800 -0.038 0.000 2.333 86 G HA2 0.489 4.449 3.960 -0.000 0.000 0.288 86 G HA3 0.489 4.449 3.960 -0.000 0.000 0.288 86 G C -0.893 173.605 174.900 -0.670 0.000 1.286 86 G CA -0.016 44.873 45.100 -0.351 0.000 0.865 86 G HN 1.023 nan 8.290 nan 0.000 0.506 87 T N 0.566 114.591 114.554 -0.882 0.000 2.841 87 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 87 T C -1.751 172.546 174.700 -0.672 0.000 0.991 87 T CA -0.110 61.614 62.100 -0.626 0.000 0.966 87 T CB 1.116 69.815 68.868 -0.282 0.000 0.962 87 T HN 0.453 nan 8.240 nan 0.000 0.438 88 Y N 1.316 121.683 120.300 0.111 0.000 2.349 88 Y HA 0.381 4.931 4.550 -0.001 0.000 0.324 88 Y C 0.038 176.134 175.900 0.327 0.000 1.005 88 Y CA -1.403 56.862 58.100 0.275 0.000 1.240 88 Y CB 0.864 39.572 38.460 0.412 0.000 1.117 88 Y HN 0.488 nan 8.280 nan 0.000 0.463 89 D N 2.574 123.166 120.400 0.321 0.000 2.339 89 D HA 0.278 4.918 4.640 -0.000 0.000 0.245 89 D C -0.523 175.835 176.300 0.095 0.000 1.115 89 D CA 0.461 54.545 54.000 0.140 0.000 0.917 89 D CB 0.921 41.744 40.800 0.038 0.000 1.192 89 D HN 0.557 nan 8.370 nan 0.000 0.428 90 Y N -1.636 118.500 120.300 -0.274 0.000 2.670 90 Y HA 0.572 5.121 4.550 -0.001 0.000 0.334 90 Y C -0.681 175.059 175.900 -0.265 0.000 1.185 90 Y CA -1.060 56.668 58.100 -0.621 0.000 1.053 90 Y CB 1.346 38.831 38.460 -1.625 0.000 1.298 90 Y HN 0.499 nan 8.280 nan 0.000 0.459 91 H N -0.408 118.543 119.070 -0.197 0.000 2.942 91 H HA 0.552 5.107 4.556 -0.001 0.000 0.316 91 H C -1.469 173.943 175.328 0.141 0.000 1.323 91 H CA -1.228 54.789 56.048 -0.052 0.000 1.144 91 H CB 1.523 31.204 29.762 -0.135 0.000 1.866 91 H HN 1.082 nan 8.280 nan 0.000 0.545 92 C N 2.314 121.780 119.300 0.276 0.000 2.285 92 C HA 0.270 4.729 4.460 -0.000 0.000 0.335 92 C C 1.835 176.950 174.990 0.209 0.000 1.267 92 C CA 0.454 59.605 59.018 0.222 0.000 1.762 92 C CB -0.456 27.477 27.740 0.322 0.000 2.365 92 C HN 0.861 nan 8.230 nan 0.000 0.527 93 T N 6.395 121.010 114.554 0.101 0.000 2.597 93 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 93 T C -0.785 173.963 174.700 0.080 0.000 1.053 93 T CA 2.414 64.621 62.100 0.177 0.000 1.165 93 T CB -1.136 67.830 68.868 0.164 0.000 0.863 93 T HN 0.715 nan 8.240 nan 0.000 0.427 94 P HA -0.013 nan 4.420 nan 0.000 0.221 94 P C -0.158 176.872 177.300 -0.450 0.000 1.150 94 P CA 1.133 64.029 63.100 -0.339 0.000 0.800 94 P CB -0.051 31.290 31.700 -0.598 0.000 0.787 95 H N -2.231 116.915 119.070 0.127 0.000 2.423 95 H HA 0.251 4.807 4.556 -0.000 0.000 0.237 95 H C -1.962 173.433 175.328 0.113 0.000 1.391 95 H CA -1.863 54.261 56.048 0.128 0.000 1.453 95 H CB 0.655 30.500 29.762 0.139 0.000 1.484 95 H HN 0.005 nan 8.280 nan 0.000 0.505 96 P HA -0.160 nan 4.420 nan 0.000 0.223 96 P C 0.534 177.653 177.300 -0.301 0.000 1.144 96 P CA 1.128 64.091 63.100 -0.230 0.000 0.783 96 P CB 0.072 31.459 31.700 -0.521 0.000 0.771 97 F N -1.665 118.301 119.950 0.026 0.000 2.743 97 F HA 0.118 4.644 4.527 -0.001 0.000 0.297 97 F C 1.164 176.975 175.800 0.018 0.000 1.131 97 F CA -0.160 57.842 58.000 0.004 0.000 1.426 97 F CB -0.385 38.615 39.000 -0.000 0.000 1.116 97 F HN -0.156 nan 8.300 nan 0.000 0.583 98 L N 3.498 124.831 121.223 0.183 0.000 2.325 98 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 98 L C 0.087 177.077 176.870 0.199 0.000 1.089 98 L CA -0.131 54.755 54.840 0.078 0.000 0.836 98 L CB -0.478 41.548 42.059 -0.055 0.000 1.184 98 L HN 0.199 nan 8.230 nan 0.000 0.444 99 R N 3.377 124.000 120.500 0.204 0.000 2.764 99 R HA 0.964 5.304 4.340 -0.000 0.000 0.270 99 R C -0.742 175.513 176.300 -0.074 0.000 1.014 99 R CA -0.803 55.349 56.100 0.086 0.000 0.904 99 R CB 1.377 31.655 30.300 -0.037 0.000 1.236 99 R HN 0.635 nan 8.270 nan 0.000 0.466 100 G N 0.215 108.601 108.800 -0.690 0.000 2.721 100 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 100 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 100 G C -1.834 172.672 174.900 -0.658 0.000 1.383 100 G CA -0.842 43.842 45.100 -0.694 0.000 0.788 100 G HN 0.550 nan 8.290 nan 0.000 0.500 101 K N -0.513 119.795 120.400 -0.154 0.000 2.525 101 K HA 0.612 4.931 4.320 -0.000 0.000 0.254 101 K C -1.720 175.007 176.600 0.211 0.000 0.934 101 K CA -0.605 55.723 56.287 0.069 0.000 0.802 101 K CB 2.625 35.115 32.500 -0.017 0.000 1.295 101 K HN 0.350 nan 8.250 nan 0.000 0.433 102 V N 3.740 123.805 119.914 0.251 0.000 2.417 102 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 102 V C -0.575 175.443 176.094 -0.125 0.000 1.024 102 V CA -0.900 61.406 62.300 0.010 0.000 0.861 102 V CB 1.588 33.291 31.823 -0.201 0.000 0.985 102 V HN 0.515 nan 8.190 nan 0.000 0.436 103 V N 5.905 125.650 119.914 -0.282 0.000 2.347 103 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 103 V C -0.120 175.845 176.094 -0.216 0.000 1.021 103 V CA -0.482 61.621 62.300 -0.327 0.000 0.847 103 V CB 1.688 33.161 31.823 -0.583 0.000 0.990 103 V HN 0.623 nan 8.190 nan 0.000 0.444 104 V N 6.006 125.846 119.914 -0.124 0.000 2.347 104 V HA 0.422 4.541 4.120 -0.000 0.000 0.280 104 V C 0.254 176.354 176.094 0.010 0.000 1.021 104 V CA -0.546 61.744 62.300 -0.018 0.000 0.847 104 V CB 1.364 33.266 31.823 0.131 0.000 0.990 104 V HN 1.051 nan 8.190 nan 0.000 0.444 105 E N 0.000 120.216 120.200 0.026 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.420 56.400 0.034 0.000 0.976 105 E CB 0.000 29.727 29.700 0.045 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440