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 1qoa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTSA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.283 177.584 -0.502 0.000 1.274 1 A CA 0.000 51.804 52.037 -0.388 0.000 0.836 1 A CB 0.000 18.667 19.000 -0.555 0.000 0.831 2 T N 1.638 115.846 114.554 -0.577 0.000 2.840 2 T HA 0.671 5.022 4.350 0.000 0.000 0.287 2 T C -1.141 173.270 174.700 -0.483 0.000 0.991 2 T CA 0.007 61.861 62.100 -0.409 0.000 0.964 2 T CB 0.251 69.013 68.868 -0.177 0.000 0.954 2 T HN 0.389 nan 8.240 nan 0.000 0.438 3 F N 1.845 121.815 119.950 0.033 0.000 2.470 3 F HA 0.563 5.091 4.527 0.002 0.000 0.329 3 F C 0.610 176.431 175.800 0.035 0.000 1.072 3 F CA -1.444 56.576 58.000 0.033 0.000 0.989 3 F CB 1.441 40.465 39.000 0.040 0.000 1.193 3 F HN 0.299 nan 8.300 nan 0.000 0.481 4 K N 1.839 122.396 120.400 0.262 0.000 2.258 4 K HA 0.615 4.936 4.320 0.000 0.000 0.284 4 K C -1.655 175.023 176.600 0.129 0.000 1.051 4 K CA -0.253 56.123 56.287 0.150 0.000 0.923 4 K CB 0.778 33.343 32.500 0.108 0.000 1.046 4 K HN 0.513 nan 8.250 nan 0.000 0.474 5 V N 3.984 123.960 119.914 0.103 0.000 2.444 5 V HA 0.242 4.363 4.120 0.000 0.000 0.294 5 V C -0.584 175.535 176.094 0.043 0.000 1.022 5 V CA -0.840 61.504 62.300 0.073 0.000 0.850 5 V CB 1.872 33.745 31.823 0.084 0.000 0.992 5 V HN 0.854 nan 8.190 nan 0.000 0.426 6 T N 6.703 121.269 114.554 0.020 0.000 2.749 6 T HA 0.616 4.966 4.350 0.000 0.000 0.287 6 T C -0.270 174.421 174.700 -0.015 0.000 0.970 6 T CA -0.251 61.846 62.100 -0.005 0.000 0.980 6 T CB 0.618 69.478 68.868 -0.012 0.000 0.924 6 T HN 0.362 nan 8.240 nan 0.000 0.456 7 L N 4.542 125.747 121.223 -0.031 0.000 2.272 7 L HA 0.575 4.916 4.340 0.000 0.000 0.289 7 L C -0.340 176.482 176.870 -0.080 0.000 1.032 7 L CA -0.694 54.132 54.840 -0.023 0.000 0.810 7 L CB 0.846 42.920 42.059 0.025 0.000 1.205 7 L HN 0.518 nan 8.230 nan 0.000 0.422 8 I N 3.438 123.978 120.570 -0.052 0.000 2.389 8 I HA 0.256 4.426 4.170 0.000 0.000 0.288 8 I C -0.148 175.945 176.117 -0.039 0.000 0.999 8 I CA -0.311 60.942 61.300 -0.078 0.000 1.129 8 I CB 1.693 39.658 38.000 -0.059 0.000 1.288 8 I HN 0.506 nan 8.210 nan 0.000 0.444 9 N N 5.849 124.499 118.700 -0.083 0.000 2.699 9 N HA 0.154 4.895 4.740 0.000 0.000 0.232 9 N C 0.779 176.238 175.510 -0.085 0.000 1.027 9 N CA -0.019 52.988 53.050 -0.071 0.000 0.920 9 N CB 0.749 39.150 38.487 -0.143 0.000 1.148 9 N HN 0.560 nan 8.380 nan 0.000 0.509 10 E N 1.988 122.159 120.200 -0.049 0.000 2.049 10 E HA -0.246 4.104 4.350 0.000 0.000 0.198 10 E C 1.364 177.934 176.600 -0.049 0.000 1.007 10 E CA 1.858 58.234 56.400 -0.041 0.000 0.809 10 E CB 0.078 29.768 29.700 -0.016 0.000 0.749 10 E HN 0.726 nan 8.360 nan 0.000 0.450 11 A N 0.760 123.546 122.820 -0.057 0.000 1.972 11 A HA -0.190 4.130 4.320 0.000 0.000 0.219 11 A C 1.867 179.409 177.584 -0.071 0.000 1.169 11 A CA 1.264 53.266 52.037 -0.059 0.000 0.635 11 A CB -0.147 18.815 19.000 -0.063 0.000 0.810 11 A HN 0.151 nan 8.150 nan 0.000 0.446 12 E N -1.607 118.535 120.200 -0.097 0.000 2.481 12 E HA 0.225 4.576 4.350 0.000 0.000 0.198 12 E C 0.824 177.381 176.600 -0.072 0.000 1.027 12 E CA 0.355 56.705 56.400 -0.085 0.000 0.900 12 E CB 0.079 29.711 29.700 -0.112 0.000 0.993 12 E HN 0.677 nan 8.360 nan 0.000 0.482 13 G N 2.911 111.665 108.800 -0.076 0.000 2.323 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 13 G C 0.316 175.159 174.900 -0.094 0.000 1.040 13 G CA 0.942 45.998 45.100 -0.072 0.000 0.942 13 G HN 0.310 nan 8.290 nan 0.000 0.506 14 T N -2.954 111.516 114.554 -0.140 0.000 2.940 14 T HA 0.768 5.118 4.350 0.000 0.000 0.288 14 T C -0.390 174.106 174.700 -0.339 0.000 1.033 14 T CA -0.562 61.401 62.100 -0.228 0.000 1.033 14 T CB 3.004 71.721 68.868 -0.252 0.000 1.079 14 T HN 0.531 nan 8.240 nan 0.000 0.496 15 K N 1.107 121.236 120.400 -0.452 0.000 2.535 15 K HA 0.417 4.737 4.320 0.000 0.000 0.250 15 K C -1.757 174.521 176.600 -0.536 0.000 0.948 15 K CA -0.714 55.327 56.287 -0.411 0.000 0.796 15 K CB 1.329 33.715 32.500 -0.190 0.000 1.216 15 K HN 0.953 nan 8.250 nan 0.000 0.432 16 H N 1.363 120.308 119.070 -0.208 0.000 2.600 16 H HA 0.244 4.800 4.556 0.001 0.000 0.357 16 H C -1.302 173.874 175.328 -0.254 0.000 1.106 16 H CA -0.918 54.904 56.048 -0.376 0.000 1.193 16 H CB 2.227 31.458 29.762 -0.885 0.000 1.594 16 H HN 0.438 nan 8.280 nan 0.000 0.526 17 E N 3.189 123.371 120.200 -0.030 0.000 2.133 17 E HA 0.360 4.711 4.350 0.000 0.000 0.274 17 E C -0.820 175.815 176.600 0.059 0.000 0.930 17 E CA -0.563 55.845 56.400 0.014 0.000 0.770 17 E CB 0.844 30.566 29.700 0.035 0.000 1.104 17 E HN 0.490 nan 8.360 nan 0.000 0.403 18 I N -0.590 120.022 120.570 0.072 0.000 3.002 18 I HA 0.636 4.806 4.170 0.000 0.000 0.310 18 I C -0.591 175.589 176.117 0.104 0.000 1.087 18 I CA -1.017 60.356 61.300 0.122 0.000 1.017 18 I CB 2.168 40.262 38.000 0.156 0.000 1.226 18 I HN 0.144 nan 8.210 nan 0.000 0.443 19 E N 3.188 123.449 120.200 0.101 0.000 2.158 19 E HA 0.541 4.891 4.350 0.000 0.000 0.271 19 E C -1.224 175.430 176.600 0.089 0.000 0.911 19 E CA -0.627 55.824 56.400 0.085 0.000 0.767 19 E CB 2.684 32.417 29.700 0.056 0.000 1.120 19 E HN 0.486 nan 8.360 nan 0.000 0.405 20 V N 4.638 124.620 119.914 0.115 0.000 2.487 20 V HA 0.329 4.449 4.120 0.000 0.000 0.298 20 V C -2.301 173.859 176.094 0.110 0.000 1.028 20 V CA -2.239 60.137 62.300 0.126 0.000 0.860 20 V CB 1.917 33.844 31.823 0.174 0.000 0.991 20 V HN 0.452 nan 8.190 nan 0.000 0.427 21 P HA 0.130 nan 4.420 nan 0.000 0.269 21 P C 0.109 177.468 177.300 0.098 0.000 1.209 21 P CA -0.135 62.976 63.100 0.018 0.000 0.776 21 P CB 0.552 32.258 31.700 0.011 0.000 0.876 22 D N 0.389 120.813 120.400 0.039 0.000 2.378 22 D HA -0.169 4.472 4.640 0.000 0.000 0.222 22 D C 0.410 176.736 176.300 0.044 0.000 0.980 22 D CA 0.995 55.096 54.000 0.168 0.000 0.907 22 D CB -0.734 40.167 40.800 0.168 0.000 0.899 22 D HN 0.344 nan 8.370 nan 0.000 0.527 23 D N -0.950 119.450 120.400 -0.000 0.000 2.462 23 D HA 0.101 4.741 4.640 0.000 0.000 0.221 23 D C -0.118 176.251 176.300 0.115 0.000 1.173 23 D CA -0.462 53.471 54.000 -0.111 0.000 0.831 23 D CB -0.293 40.423 40.800 -0.139 0.000 1.001 23 D HN 0.366 nan 8.370 nan 0.000 0.499 24 E N -0.046 120.296 120.200 0.237 0.000 2.238 24 E HA 0.262 4.612 4.350 0.000 0.000 0.267 24 E C -0.922 175.778 176.600 0.167 0.000 0.887 24 E CA -0.837 55.648 56.400 0.141 0.000 0.769 24 E CB 1.235 30.980 29.700 0.076 0.000 1.187 24 E HN -0.127 nan 8.360 nan 0.000 0.416 25 Y N 2.855 123.144 120.300 -0.019 0.000 2.397 25 Y HA 0.039 4.589 4.550 0.001 0.000 0.335 25 Y C 1.552 177.414 175.900 -0.064 0.000 1.213 25 Y CA -0.067 57.913 58.100 -0.200 0.000 1.391 25 Y CB 0.325 38.630 38.460 -0.258 0.000 1.293 25 Y HN 0.603 nan 8.280 nan 0.000 0.557 26 I N 1.303 121.951 120.570 0.131 0.000 2.151 26 I HA -0.355 3.815 4.170 0.000 0.000 0.243 26 I C 2.259 178.417 176.117 0.068 0.000 1.080 26 I CA 1.319 62.674 61.300 0.091 0.000 1.339 26 I CB -0.307 37.728 38.000 0.058 0.000 1.039 26 I HN 0.611 nan 8.210 nan 0.000 0.409 27 L N 0.942 122.181 121.223 0.028 0.000 2.013 27 L HA -0.296 4.044 4.340 0.000 0.000 0.212 27 L C 2.098 178.970 176.870 0.003 0.000 1.073 27 L CA 2.080 56.917 54.840 -0.005 0.000 0.753 27 L CB -0.864 41.143 42.059 -0.086 0.000 0.890 27 L HN 0.242 nan 8.230 nan 0.000 0.432 28 D N -0.250 120.165 120.400 0.024 0.000 2.104 28 D HA -0.205 4.435 4.640 0.000 0.000 0.194 28 D C 2.120 178.437 176.300 0.029 0.000 0.994 28 D CA 1.696 55.703 54.000 0.013 0.000 0.830 28 D CB -0.166 40.655 40.800 0.035 0.000 0.959 28 D HN 0.541 nan 8.370 nan 0.000 0.452 29 A N 1.321 124.176 122.820 0.058 0.000 1.902 29 A HA -0.061 4.259 4.320 0.000 0.000 0.217 29 A C 2.373 180.009 177.584 0.087 0.000 1.181 29 A CA 2.244 54.322 52.037 0.068 0.000 0.623 29 A CB -0.694 18.359 19.000 0.088 0.000 0.818 29 A HN 0.245 nan 8.150 nan 0.000 0.443 30 A N -0.198 122.686 122.820 0.107 0.000 1.908 30 A HA -0.222 4.098 4.320 0.000 0.000 0.218 30 A C 1.930 179.593 177.584 0.130 0.000 1.181 30 A CA 1.866 54.005 52.037 0.171 0.000 0.627 30 A CB -0.583 18.511 19.000 0.157 0.000 0.818 30 A HN 0.644 nan 8.150 nan 0.000 0.445 31 E N -0.511 119.727 120.200 0.064 0.000 2.051 31 E HA -0.201 4.149 4.350 0.000 0.000 0.192 31 E C 2.037 178.627 176.600 -0.017 0.000 0.991 31 E CA 1.389 57.801 56.400 0.020 0.000 0.799 31 E CB -0.184 29.515 29.700 -0.001 0.000 0.748 31 E HN 0.739 nan 8.360 nan 0.000 0.449 32 E N 0.545 120.742 120.200 -0.006 0.000 2.118 32 E HA -0.218 4.132 4.350 0.000 0.000 0.195 32 E C 1.706 178.280 176.600 -0.043 0.000 0.992 32 E CA 1.010 57.398 56.400 -0.019 0.000 0.804 32 E CB 0.026 29.725 29.700 -0.002 0.000 0.741 32 E HN 0.261 nan 8.360 nan 0.000 0.458 33 Q N -1.135 118.645 119.800 -0.034 0.000 2.403 33 Q HA 0.111 4.452 4.340 0.000 0.000 0.203 33 Q C 0.739 176.529 176.000 -0.350 0.000 0.932 33 Q CA 0.390 56.144 55.803 -0.081 0.000 0.945 33 Q CB 1.039 29.814 28.738 0.063 0.000 1.045 33 Q HN 0.384 nan 8.270 nan 0.000 0.511 34 G N 0.026 108.616 108.800 -0.350 0.000 2.163 34 G HA2 -0.242 3.718 3.960 0.000 0.000 0.213 34 G HA3 -0.242 3.718 3.960 0.000 0.000 0.213 34 G C -0.638 173.838 174.900 -0.707 0.000 0.991 34 G CA -0.523 44.248 45.100 -0.548 0.000 0.653 34 G HN 0.276 nan 8.290 nan 0.000 0.518 35 Y N 1.795 122.049 120.300 -0.077 0.000 2.388 35 Y HA 0.516 5.067 4.550 0.002 0.000 0.328 35 Y C -0.137 175.758 175.900 -0.009 0.000 0.963 35 Y CA -1.729 56.308 58.100 -0.104 0.000 1.240 35 Y CB 1.129 39.484 38.460 -0.176 0.000 1.118 35 Y HN -0.002 nan 8.280 nan 0.000 0.484 36 D N 4.114 124.599 120.400 0.142 0.000 2.350 36 D HA 0.393 5.033 4.640 0.000 0.000 0.249 36 D C -0.282 176.126 176.300 0.180 0.000 1.119 36 D CA 0.191 54.281 54.000 0.150 0.000 0.886 36 D CB 1.443 42.316 40.800 0.122 0.000 1.195 36 D HN 0.459 nan 8.370 nan 0.000 0.437 37 L N 2.678 124.006 121.223 0.175 0.000 2.333 37 L HA 0.422 4.763 4.340 0.000 0.000 0.263 37 L C -2.242 174.686 176.870 0.097 0.000 1.014 37 L CA -2.000 52.901 54.840 0.100 0.000 0.820 37 L CB 2.304 44.405 42.059 0.070 0.000 1.352 37 L HN 0.137 nan 8.230 nan 0.000 0.421 38 P HA 0.309 nan 4.420 nan 0.000 0.271 38 P C -1.234 176.091 177.300 0.042 0.000 1.218 38 P CA 0.112 63.153 63.100 -0.097 0.000 0.780 38 P CB 0.524 32.101 31.700 -0.204 0.000 0.901 39 F N -1.609 118.284 119.950 -0.095 0.000 2.773 39 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 39 F C 0.053 175.804 175.800 -0.081 0.000 1.160 39 F CA -0.743 57.201 58.000 -0.094 0.000 0.920 39 F CB 0.629 39.581 39.000 -0.080 0.000 1.323 39 F HN 0.282 nan 8.300 nan 0.000 0.457 40 S N -0.175 115.580 115.700 0.092 0.000 4.567 40 S HA 0.041 4.511 4.470 0.000 0.000 0.167 40 S C 1.710 176.386 174.600 0.128 0.000 1.007 40 S CA 0.724 58.922 58.200 -0.004 0.000 1.212 40 S CB -0.556 62.599 63.200 -0.076 0.000 1.741 40 S HN 1.371 nan 8.310 nan 0.000 0.689 41 C N 2.831 122.165 119.300 0.057 0.000 2.440 41 C HA 0.434 4.894 4.460 0.000 0.000 0.278 41 C C 1.582 176.602 174.990 0.051 0.000 1.295 41 C CA 1.077 60.120 59.018 0.042 0.000 1.738 41 C CB -1.727 26.010 27.740 -0.005 0.000 1.987 41 C HN 0.797 nan 8.230 nan 0.000 0.492 42 R N -0.313 120.213 120.500 0.043 0.000 3.770 42 R HA -0.205 4.136 4.340 0.000 0.000 0.305 42 R C 0.561 176.812 176.300 -0.081 0.000 1.184 42 R CA 0.642 56.711 56.100 -0.051 0.000 0.823 42 R CB -1.797 28.451 30.300 -0.086 0.000 1.285 42 R HN 0.890 nan 8.270 nan 0.000 0.499 43 A N -0.966 121.813 122.820 -0.067 0.000 2.661 43 A HA 0.496 4.817 4.320 0.000 0.000 0.278 43 A C 1.091 178.635 177.584 -0.066 0.000 1.090 43 A CA 0.751 52.751 52.037 -0.062 0.000 0.969 43 A CB 0.914 19.905 19.000 -0.014 0.000 1.240 43 A HN 0.791 nan 8.150 nan 0.000 0.578 44 G N -1.106 107.640 108.800 -0.091 0.000 2.176 44 G HA2 0.053 4.013 3.960 0.000 0.000 0.252 44 G HA3 0.053 4.013 3.960 0.000 0.000 0.252 44 G C 0.707 175.619 174.900 0.020 0.000 1.024 44 G CA 0.536 45.601 45.100 -0.059 0.000 0.755 44 G HN 1.771 nan 8.290 nan 0.000 0.507 45 A N -1.321 121.504 122.820 0.007 0.000 2.589 45 A HA 0.673 4.993 4.320 0.000 0.000 0.283 45 A C 1.167 178.762 177.584 0.019 0.000 1.187 45 A CA 1.297 53.387 52.037 0.089 0.000 0.957 45 A CB -0.311 18.735 19.000 0.077 0.000 1.175 45 A HN 2.012 nan 8.150 nan 0.000 0.532 46 C N -2.591 116.556 119.300 -0.255 0.000 3.274 46 C HA 0.834 5.294 4.460 0.000 0.000 0.371 46 C C 1.258 175.606 174.990 -1.070 0.000 2.432 46 C CA 0.424 59.059 59.018 -0.637 0.000 1.291 46 C CB 1.079 28.645 27.740 -0.290 0.000 2.851 46 C HN 0.618 nan 8.230 nan 0.000 0.456 47 S N -1.138 114.038 115.700 -0.873 0.000 2.666 47 S HA 0.124 4.595 4.470 0.000 0.000 0.239 47 S C 0.946 175.378 174.600 -0.280 0.000 1.031 47 S CA 0.777 58.613 58.200 -0.607 0.000 1.015 47 S CB -0.564 62.337 63.200 -0.499 0.000 0.981 47 S HN 0.887 nan 8.310 nan 0.000 0.547 48 T N 3.367 117.774 114.554 -0.246 0.000 2.699 48 T HA -0.123 4.228 4.350 0.000 0.000 0.268 48 T C 1.789 176.418 174.700 -0.117 0.000 1.036 48 T CA 2.027 64.031 62.100 -0.159 0.000 1.147 48 T CB -0.600 68.184 68.868 -0.139 0.000 0.862 48 T HN 0.753 nan 8.240 nan 0.000 0.446 49 S N 0.860 116.503 115.700 -0.095 0.000 2.679 49 S HA 0.590 5.061 4.470 0.000 0.000 0.233 49 S C 0.640 175.207 174.600 -0.055 0.000 0.951 49 S CA -0.465 57.697 58.200 -0.063 0.000 0.973 49 S CB -0.344 62.836 63.200 -0.035 0.000 0.778 49 S HN 0.526 nan 8.310 nan 0.000 0.477 50 A N 0.711 123.506 122.820 -0.043 0.000 2.462 50 A HA 0.672 4.992 4.320 0.000 0.000 0.243 50 A C 0.721 178.340 177.584 0.058 0.000 1.076 50 A CA 0.143 52.200 52.037 0.034 0.000 0.773 50 A CB -0.062 18.983 19.000 0.074 0.000 1.010 50 A HN 0.766 nan 8.150 nan 0.000 0.493 51 G N 0.269 109.123 108.800 0.091 0.000 2.733 51 G HA2 0.589 4.549 3.960 0.000 0.000 0.288 51 G HA3 0.589 4.549 3.960 0.000 0.000 0.288 51 G C -1.149 173.778 174.900 0.045 0.000 1.373 51 G CA -0.658 44.480 45.100 0.064 0.000 0.895 51 G HN 0.783 nan 8.290 nan 0.000 0.479 52 K N 0.559 120.931 120.400 -0.046 0.000 2.471 52 K HA 0.481 4.801 4.320 0.000 0.000 0.252 52 K C -0.551 175.962 176.600 -0.145 0.000 0.938 52 K CA -0.677 55.483 56.287 -0.212 0.000 0.796 52 K CB 1.606 33.888 32.500 -0.363 0.000 1.161 52 K HN 0.371 nan 8.250 nan 0.000 0.425 53 L N 4.644 125.778 121.223 -0.148 0.000 2.455 53 L HA 0.045 4.385 4.340 0.000 0.000 0.272 53 L C 1.042 177.855 176.870 -0.094 0.000 1.174 53 L CA -0.277 54.505 54.840 -0.096 0.000 0.869 53 L CB 1.104 43.114 42.059 -0.081 0.000 1.130 53 L HN 0.605 nan 8.230 nan 0.000 0.474 54 V N 1.316 121.190 119.914 -0.067 0.000 2.581 54 V HA 0.053 4.173 4.120 0.000 0.000 0.240 54 V C 0.678 176.744 176.094 -0.047 0.000 1.054 54 V CA 1.087 63.353 62.300 -0.056 0.000 1.076 54 V CB 0.817 32.614 31.823 -0.044 0.000 0.748 54 V HN 0.916 nan 8.190 nan 0.000 0.474 55 S N -1.653 114.021 115.700 -0.043 0.000 2.570 55 S HA 0.753 5.223 4.470 0.000 0.000 0.270 55 S C -0.258 174.315 174.600 -0.045 0.000 1.149 55 S CA -0.100 58.077 58.200 -0.039 0.000 0.837 55 S CB 1.883 65.065 63.200 -0.030 0.000 1.124 55 S HN 1.583 nan 8.310 nan 0.000 0.465 56 G N 0.606 109.376 108.800 -0.050 0.000 2.710 56 G HA2 0.341 4.301 3.960 0.000 0.000 0.668 56 G HA3 0.341 4.301 3.960 0.000 0.000 0.668 56 G C -0.351 174.504 174.900 -0.075 0.000 1.320 56 G CA -0.110 44.947 45.100 -0.072 0.000 0.860 56 G HN 2.215 nan 8.290 nan 0.000 0.538 57 T N -2.873 111.618 114.554 -0.105 0.000 2.916 57 T HA 0.965 5.315 4.350 0.000 0.000 0.292 57 T C 0.119 174.767 174.700 -0.087 0.000 1.064 57 T CA 0.047 62.098 62.100 -0.082 0.000 1.011 57 T CB 1.876 70.700 68.868 -0.074 0.000 1.152 57 T HN 2.337 nan 8.240 nan 0.000 0.510 58 V N -1.818 118.075 119.914 -0.035 0.000 3.130 58 V HA 0.777 4.897 4.120 0.000 0.000 0.310 58 V C -1.613 174.512 176.094 0.051 0.000 1.158 58 V CA -0.992 61.312 62.300 0.006 0.000 1.029 58 V CB 2.142 33.977 31.823 0.019 0.000 1.057 58 V HN 1.023 nan 8.190 nan 0.000 0.436 59 D N 2.128 122.605 120.400 0.127 0.000 2.414 59 D HA 0.380 5.020 4.640 0.000 0.000 0.232 59 D C -0.079 176.334 176.300 0.188 0.000 1.070 59 D CA -0.179 53.921 54.000 0.167 0.000 0.839 59 D CB 1.890 42.826 40.800 0.226 0.000 1.079 59 D HN 0.888 nan 8.370 nan 0.000 0.521 60 Q N 1.586 121.453 119.800 0.112 0.000 2.182 60 Q HA 0.168 4.508 4.340 0.000 0.000 0.305 60 Q C 0.638 176.681 176.000 0.073 0.000 0.880 60 Q CA -0.447 55.395 55.803 0.065 0.000 1.131 60 Q CB 0.299 29.046 28.738 0.015 0.000 1.237 60 Q HN 0.240 nan 8.270 nan 0.000 0.447 61 S N -0.108 115.661 115.700 0.115 0.000 2.440 61 S HA -0.184 4.286 4.470 0.000 0.000 0.238 61 S C 0.976 175.628 174.600 0.088 0.000 1.010 61 S CA 1.294 59.552 58.200 0.097 0.000 0.972 61 S CB -0.186 63.075 63.200 0.102 0.000 0.774 61 S HN 0.378 nan 8.310 nan 0.000 0.501 62 D N 1.677 122.135 120.400 0.097 0.000 2.347 62 D HA 0.020 4.661 4.640 0.000 0.000 0.215 62 D C 0.989 177.305 176.300 0.026 0.000 0.976 62 D CA 0.510 54.554 54.000 0.073 0.000 0.884 62 D CB -0.274 40.582 40.800 0.093 0.000 0.915 62 D HN 0.818 nan 8.370 nan 0.000 0.526 63 Q N 0.495 120.304 119.800 0.016 0.000 2.417 63 Q HA 0.237 4.577 4.340 0.000 0.000 0.241 63 Q C 0.741 176.771 176.000 0.050 0.000 1.008 63 Q CA 0.071 55.887 55.803 0.021 0.000 0.901 63 Q CB 1.091 29.844 28.738 0.024 0.000 1.259 63 Q HN -0.080 nan 8.270 nan 0.000 0.489 64 S N 0.302 116.049 115.700 0.078 0.000 2.744 64 S HA 0.107 4.578 4.470 0.000 0.000 0.265 64 S C 0.768 175.431 174.600 0.106 0.000 1.065 64 S CA -0.279 57.966 58.200 0.075 0.000 1.191 64 S CB -0.412 62.827 63.200 0.065 0.000 1.150 64 S HN 0.593 nan 8.310 nan 0.000 0.646 65 F N 2.967 122.913 119.950 -0.006 0.000 2.187 65 F HA 0.475 5.001 4.527 -0.000 0.000 0.295 65 F C 0.501 176.297 175.800 -0.006 0.000 1.091 65 F CA 0.302 58.299 58.000 -0.005 0.000 1.308 65 F CB 0.002 39.000 39.000 -0.004 0.000 1.030 65 F HN 0.078 nan 8.300 nan 0.000 0.487 66 L N 1.712 123.023 121.223 0.146 0.000 2.397 66 L HA 0.177 4.517 4.340 0.000 0.000 0.271 66 L C -0.191 176.661 176.870 -0.031 0.000 1.148 66 L CA -0.808 54.065 54.840 0.055 0.000 0.825 66 L CB 0.367 42.507 42.059 0.136 0.000 1.117 66 L HN 0.196 nan 8.230 nan 0.000 0.456 67 D N -0.267 120.094 120.400 -0.065 0.000 2.432 67 D HA 0.079 4.720 4.640 0.000 0.000 0.258 67 D C 0.351 176.646 176.300 -0.007 0.000 1.146 67 D CA -0.594 53.373 54.000 -0.055 0.000 1.015 67 D CB 0.670 41.422 40.800 -0.082 0.000 1.107 67 D HN 0.337 nan 8.370 nan 0.000 0.529 68 D N -0.682 119.714 120.400 -0.006 0.000 2.149 68 D HA -0.143 4.497 4.640 0.000 0.000 0.198 68 D C 1.169 177.483 176.300 0.022 0.000 0.990 68 D CA 1.062 55.068 54.000 0.010 0.000 0.839 68 D CB -0.109 40.693 40.800 0.003 0.000 0.948 68 D HN 0.425 nan 8.370 nan 0.000 0.460 69 D N 0.353 120.761 120.400 0.014 0.000 2.178 69 D HA -0.100 4.540 4.640 0.000 0.000 0.202 69 D C 2.033 178.372 176.300 0.064 0.000 0.974 69 D CA 0.626 54.643 54.000 0.028 0.000 0.841 69 D CB -0.084 40.723 40.800 0.012 0.000 0.953 69 D HN 0.380 nan 8.370 nan 0.000 0.478 70 Q N 0.199 120.038 119.800 0.065 0.000 2.167 70 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 70 Q C 2.369 178.503 176.000 0.223 0.000 0.970 70 Q CA 0.576 56.468 55.803 0.147 0.000 0.855 70 Q CB 0.150 28.921 28.738 0.056 0.000 0.911 70 Q HN 0.307 nan 8.270 nan 0.000 0.438 71 I N 1.016 121.663 120.570 0.128 0.000 2.252 71 I HA -0.256 3.915 4.170 0.000 0.000 0.245 71 I C 1.997 178.160 176.117 0.077 0.000 1.102 71 I CA 1.229 62.592 61.300 0.105 0.000 1.385 71 I CB -0.145 37.896 38.000 0.068 0.000 1.064 71 I HN 0.224 nan 8.210 nan 0.000 0.414 72 E N 0.927 121.166 120.200 0.064 0.000 2.153 72 E HA -0.193 4.157 4.350 0.000 0.000 0.194 72 E C 2.135 178.759 176.600 0.040 0.000 0.988 72 E CA 1.202 57.627 56.400 0.042 0.000 0.811 72 E CB -0.217 29.502 29.700 0.032 0.000 0.746 72 E HN 0.505 nan 8.360 nan 0.000 0.466 73 A N 0.488 123.358 122.820 0.084 0.000 2.239 73 A HA 0.140 4.460 4.320 0.000 0.000 0.209 73 A C 1.776 179.320 177.584 -0.065 0.000 1.171 73 A CA 1.007 53.086 52.037 0.069 0.000 0.768 73 A CB -0.390 18.738 19.000 0.212 0.000 0.790 73 A HN 0.371 nan 8.150 nan 0.000 0.478 74 G N -2.880 105.888 108.800 -0.053 0.000 2.159 74 G HA2 -0.253 3.708 3.960 0.000 0.000 0.227 74 G HA3 -0.253 3.708 3.960 0.000 0.000 0.227 74 G C -0.055 174.718 174.900 -0.211 0.000 0.986 74 G CA 0.043 45.058 45.100 -0.140 0.000 0.651 74 G HN 0.391 nan 8.290 nan 0.000 0.523 75 Y N -0.312 120.003 120.300 0.024 0.000 2.411 75 Y HA 0.501 5.051 4.550 -0.000 0.000 0.333 75 Y C 0.844 176.759 175.900 0.026 0.000 1.186 75 Y CA -0.114 58.005 58.100 0.032 0.000 1.381 75 Y CB 1.434 39.925 38.460 0.053 0.000 1.273 75 Y HN 0.086 nan 8.280 nan 0.000 0.546 76 V N 4.533 124.536 119.914 0.148 0.000 2.841 76 V HA 0.318 4.438 4.120 0.000 0.000 0.310 76 V C -0.731 175.398 176.094 0.058 0.000 1.090 76 V CA -1.197 61.148 62.300 0.076 0.000 0.930 76 V CB 2.309 34.146 31.823 0.023 0.000 1.014 76 V HN 0.511 nan 8.190 nan 0.000 0.425 77 L N 3.876 125.108 121.223 0.014 0.000 2.270 77 L HA 0.273 4.614 4.340 0.000 0.000 0.286 77 L C 1.693 178.509 176.870 -0.089 0.000 1.059 77 L CA -0.199 54.620 54.840 -0.035 0.000 0.839 77 L CB 1.408 43.440 42.059 -0.046 0.000 1.221 77 L HN 0.965 nan 8.230 nan 0.000 0.431 78 T N -3.017 111.494 114.554 -0.073 0.000 2.977 78 T HA -0.179 4.172 4.350 0.000 0.000 0.271 78 T C 1.734 176.335 174.700 -0.165 0.000 1.105 78 T CA 1.046 63.093 62.100 -0.088 0.000 1.116 78 T CB -0.497 68.346 68.868 -0.041 0.000 0.878 78 T HN 0.837 nan 8.240 nan 0.000 0.509 79 C N 1.427 120.602 119.300 -0.208 0.000 2.456 79 C HA 0.353 4.813 4.460 0.000 0.000 0.279 79 C C 1.924 176.489 174.990 -0.709 0.000 1.427 79 C CA -0.024 58.804 59.018 -0.316 0.000 1.778 79 C CB -1.605 25.997 27.740 -0.231 0.000 1.842 79 C HN 0.581 nan 8.230 nan 0.000 0.531 80 V N -2.205 117.261 119.914 -0.747 0.000 2.991 80 V HA 0.726 4.847 4.120 0.000 0.000 0.355 80 V C 0.345 175.990 176.094 -0.749 0.000 1.384 80 V CA 0.240 61.770 62.300 -1.282 0.000 1.171 80 V CB -0.966 30.442 31.823 -0.692 0.000 1.190 80 V HN 0.580 nan 8.190 nan 0.000 0.540 81 A N 0.357 122.914 122.820 -0.437 0.000 2.303 81 A HA 0.860 5.180 4.320 0.000 0.000 0.320 81 A C -1.172 176.395 177.584 -0.029 0.000 1.192 81 A CA -0.504 51.444 52.037 -0.148 0.000 0.821 81 A CB 0.702 19.661 19.000 -0.067 0.000 1.188 81 A HN 0.448 nan 8.150 nan 0.000 0.492 82 Y N 3.275 123.701 120.300 0.211 0.000 2.326 82 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 82 Y C -1.984 173.972 175.900 0.093 0.000 1.023 82 Y CA -2.553 55.653 58.100 0.177 0.000 1.143 82 Y CB 1.116 39.664 38.460 0.147 0.000 1.183 82 Y HN 0.488 nan 8.280 nan 0.000 0.485 83 P HA 0.074 nan 4.420 nan 0.000 0.275 83 P C 0.327 177.577 177.300 -0.085 0.000 1.227 83 P CA -0.209 62.925 63.100 0.057 0.000 0.781 83 P CB 1.130 32.896 31.700 0.110 0.000 0.906 84 T N -2.276 112.080 114.554 -0.330 0.000 3.091 84 T HA 0.349 4.700 4.350 0.000 0.000 0.277 84 T C 0.405 174.607 174.700 -0.831 0.000 0.996 84 T CA -0.154 61.708 62.100 -0.395 0.000 0.897 84 T CB -0.432 68.363 68.868 -0.120 0.000 1.109 84 T HN 0.624 nan 8.240 nan 0.000 0.534 85 S N -0.356 114.589 115.700 -1.258 0.000 2.656 85 S HA 0.459 4.929 4.470 0.000 0.000 0.265 85 S C -2.215 171.980 174.600 -0.675 0.000 1.132 85 S CA -0.977 56.656 58.200 -0.946 0.000 0.819 85 S CB 0.689 63.684 63.200 -0.341 0.000 1.119 85 S HN -0.008 nan 8.310 nan 0.000 0.476 86 D N 0.460 120.757 120.400 -0.173 0.000 2.414 86 D HA 0.575 5.215 4.640 0.000 0.000 0.242 86 D C -0.439 175.828 176.300 -0.056 0.000 1.129 86 D CA 0.287 54.294 54.000 0.013 0.000 0.885 86 D CB 1.277 42.122 40.800 0.075 0.000 1.198 86 D HN 0.483 nan 8.370 nan 0.000 0.437 87 V N 2.037 121.939 119.914 -0.020 0.000 2.962 87 V HA 0.423 4.543 4.120 0.000 0.000 0.313 87 V C -0.294 175.794 176.094 -0.011 0.000 1.099 87 V CA -0.825 61.456 62.300 -0.032 0.000 0.971 87 V CB 2.565 34.366 31.823 -0.037 0.000 1.028 87 V HN 0.234 nan 8.190 nan 0.000 0.430 88 V N 4.803 124.704 119.914 -0.021 0.000 2.487 88 V HA 0.621 4.741 4.120 0.000 0.000 0.298 88 V C -0.546 175.533 176.094 -0.026 0.000 1.028 88 V CA -0.447 61.841 62.300 -0.019 0.000 0.860 88 V CB 1.653 33.463 31.823 -0.023 0.000 0.991 88 V HN 0.714 nan 8.190 nan 0.000 0.427 89 I N 3.439 123.997 120.570 -0.019 0.000 2.722 89 I HA 0.494 4.665 4.170 0.000 0.000 0.295 89 I C -0.580 175.530 176.117 -0.011 0.000 1.161 89 I CA -0.425 60.863 61.300 -0.021 0.000 1.032 89 I CB 2.469 40.462 38.000 -0.011 0.000 1.244 89 I HN 0.628 nan 8.210 nan 0.000 0.421 90 Q N 5.013 124.805 119.800 -0.015 0.000 2.279 90 Q HA 0.347 4.688 4.340 0.000 0.000 0.256 90 Q C -0.224 175.803 176.000 0.046 0.000 0.937 90 Q CA -0.457 55.351 55.803 0.008 0.000 0.933 90 Q CB 1.487 30.222 28.738 -0.004 0.000 1.189 90 Q HN 0.720 nan 8.270 nan 0.000 0.417 91 T N -1.447 113.166 114.554 0.098 0.000 2.884 91 T HA 0.262 4.613 4.350 0.000 0.000 0.277 91 T C -0.108 174.731 174.700 0.232 0.000 0.976 91 T CA -0.627 61.555 62.100 0.137 0.000 0.956 91 T CB 0.440 69.423 68.868 0.192 0.000 1.113 91 T HN 0.837 nan 8.240 nan 0.000 0.554 92 H N -0.676 118.414 119.070 0.034 0.000 2.770 92 H HA -0.072 4.484 4.556 -0.000 0.000 0.309 92 H C 0.122 175.473 175.328 0.037 0.000 1.206 92 H CA 0.619 56.683 56.048 0.027 0.000 1.147 92 H CB -1.360 28.414 29.762 0.019 0.000 1.422 92 H HN 0.406 nan 8.280 nan 0.000 0.420 93 K N 0.265 120.742 120.400 0.128 0.000 2.397 93 K HA 0.064 4.384 4.320 0.000 0.000 0.202 93 K C 1.651 178.324 176.600 0.122 0.000 1.022 93 K CA 0.242 56.623 56.287 0.158 0.000 1.141 93 K CB 0.497 33.139 32.500 0.236 0.000 0.857 93 K HN 0.627 nan 8.250 nan 0.000 0.514 94 E N 1.963 122.192 120.200 0.049 0.000 2.114 94 E HA -0.249 4.101 4.350 0.000 0.000 0.199 94 E C 0.992 177.589 176.600 -0.005 0.000 1.008 94 E CA 1.490 57.884 56.400 -0.009 0.000 0.810 94 E CB 0.206 29.861 29.700 -0.075 0.000 0.739 94 E HN 0.357 nan 8.360 nan 0.000 0.456 95 E N 0.044 120.249 120.200 0.008 0.000 2.209 95 E HA -0.188 4.163 4.350 0.000 0.000 0.196 95 E C 1.514 178.165 176.600 0.085 0.000 0.993 95 E CA 1.219 57.627 56.400 0.013 0.000 0.819 95 E CB 0.028 29.734 29.700 0.010 0.000 0.745 95 E HN 0.295 nan 8.360 nan 0.000 0.477 96 D N 0.086 120.544 120.400 0.098 0.000 2.309 96 D HA -0.124 4.516 4.640 0.000 0.000 0.212 96 D C 1.626 177.940 176.300 0.024 0.000 0.968 96 D CA 0.611 54.674 54.000 0.104 0.000 0.882 96 D CB 0.008 40.944 40.800 0.226 0.000 0.918 96 D HN 0.200 nan 8.370 nan 0.000 0.503 97 L N -0.733 120.510 121.223 0.035 0.000 2.005 97 L HA -0.100 4.240 4.340 0.000 0.000 0.207 97 L C 1.034 177.938 176.870 0.057 0.000 1.072 97 L CA 0.746 55.590 54.840 0.007 0.000 0.744 97 L CB -0.581 41.526 42.059 0.080 0.000 0.895 97 L HN 0.004 nan 8.230 nan 0.000 0.433 98 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 98 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 98 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 98 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758