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 3ol4_1_B DATA FIRST_RESID 6 DATA SEQUENCE TTFMDNVLGW LHKGYPEGVP PKDYFALLAL LKRSLTEDEV VRAAQAILRS DATA SEQUENCE TDGQSPVTDD DIRNAVHQII EKEPTAEEIN QVAARLASVG WPLAV 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.758 174.700 0.097 0.000 1.109 6 T CA 0.000 62.150 62.100 0.084 0.000 1.349 6 T CB 0.000 68.901 68.868 0.056 0.000 0.612 7 T N 1.196 115.812 114.554 0.103 0.000 2.701 7 T HA 0.131 4.481 4.350 0.000 0.000 0.263 7 T C 1.654 176.425 174.700 0.118 0.000 1.040 7 T CA 1.534 63.691 62.100 0.094 0.000 1.147 7 T CB -0.478 68.440 68.868 0.082 0.000 0.865 7 T HN 0.402 nan 8.240 nan 0.000 0.426 8 F N 1.824 121.784 119.950 0.018 0.000 2.063 8 F HA -0.246 4.281 4.527 0.000 0.000 0.298 8 F C 2.413 178.227 175.800 0.024 0.000 1.109 8 F CA 1.924 59.933 58.000 0.014 0.000 1.212 8 F CB -0.366 38.636 39.000 0.004 0.000 0.973 8 F HN 0.040 nan 8.300 nan 0.000 0.480 9 M N 0.725 120.487 119.600 0.270 0.000 2.108 9 M HA -0.209 4.271 4.480 0.000 0.000 0.261 9 M C 1.501 177.844 176.300 0.072 0.000 1.066 9 M CA 2.016 57.416 55.300 0.167 0.000 1.107 9 M CB -0.858 31.839 32.600 0.162 0.000 1.356 9 M HN 0.070 nan 8.290 nan 0.000 0.406 10 D N 0.022 120.460 120.400 0.063 0.000 2.178 10 D HA -0.116 4.524 4.640 0.000 0.000 0.202 10 D C 1.691 178.008 176.300 0.030 0.000 0.974 10 D CA 0.952 54.983 54.000 0.051 0.000 0.841 10 D CB -0.417 40.410 40.800 0.046 0.000 0.953 10 D HN 0.449 nan 8.370 nan 0.000 0.478 11 N N 0.041 118.723 118.700 -0.031 0.000 2.080 11 N HA -0.093 4.647 4.740 0.000 0.000 0.189 11 N C 1.984 177.467 175.510 -0.044 0.000 1.036 11 N CA 0.637 53.645 53.050 -0.069 0.000 0.846 11 N CB -0.406 37.978 38.487 -0.172 0.000 1.015 11 N HN 0.084 nan 8.380 nan 0.000 0.423 12 V N 1.481 121.313 119.914 -0.136 0.000 2.453 12 V HA -0.126 3.994 4.120 0.000 0.000 0.247 12 V C 2.363 178.549 176.094 0.154 0.000 1.048 12 V CA 0.813 63.086 62.300 -0.045 0.000 1.049 12 V CB -0.498 31.235 31.823 -0.151 0.000 0.672 12 V HN 0.163 nan 8.190 nan 0.000 0.457 13 L N 1.537 122.832 121.223 0.120 0.000 2.046 13 L HA -0.015 4.325 4.340 0.000 0.000 0.208 13 L C 2.353 179.369 176.870 0.243 0.000 1.077 13 L CA 2.398 57.343 54.840 0.176 0.000 0.747 13 L CB -1.314 40.845 42.059 0.166 0.000 0.896 13 L HN 0.266 nan 8.230 nan 0.000 0.432 14 G N -1.198 107.715 108.800 0.189 0.000 2.459 14 G HA2 -0.393 3.567 3.960 0.000 0.000 0.217 14 G HA3 -0.393 3.567 3.960 0.000 0.000 0.217 14 G C 1.388 176.401 174.900 0.187 0.000 1.183 14 G CA 0.843 46.045 45.100 0.169 0.000 0.776 14 G HN 0.633 nan 8.290 nan 0.000 0.552 15 W N 0.785 122.100 121.300 0.026 0.000 2.335 15 W HA -0.087 4.573 4.660 -0.000 0.000 0.311 15 W C 2.253 178.806 176.519 0.056 0.000 1.213 15 W CA 1.622 58.978 57.345 0.019 0.000 1.274 15 W CB -0.395 29.054 29.460 -0.018 0.000 1.148 15 W HN 0.173 nan 8.180 nan 0.000 0.498 16 L N 0.087 121.416 121.223 0.177 0.000 2.027 16 L HA -0.209 4.131 4.340 0.000 0.000 0.206 16 L C 2.639 179.443 176.870 -0.110 0.000 1.074 16 L CA 2.220 57.047 54.840 -0.021 0.000 0.745 16 L CB -1.507 40.605 42.059 0.088 0.000 0.898 16 L HN 0.070 nan 8.230 nan 0.000 0.433 17 H N -0.135 118.933 119.070 -0.003 0.000 2.352 17 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 17 H C 2.245 177.526 175.328 -0.077 0.000 1.097 17 H CA 1.999 58.037 56.048 -0.016 0.000 1.311 17 H CB 0.084 29.848 29.762 0.002 0.000 1.377 17 H HN 0.384 nan 8.280 nan 0.000 0.504 18 K N 0.158 120.544 120.400 -0.023 0.000 2.001 18 K HA -0.079 4.241 4.320 0.000 0.000 0.208 18 K C 2.512 178.945 176.600 -0.279 0.000 1.048 18 K CA 1.105 57.316 56.287 -0.127 0.000 0.932 18 K CB -0.266 32.159 32.500 -0.126 0.000 0.715 18 K HN 0.233 nan 8.250 nan 0.000 0.437 19 G N -0.197 108.298 108.800 -0.508 0.000 2.469 19 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 19 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 19 G C 0.135 174.574 174.900 -0.768 0.000 1.150 19 G CA 1.013 45.656 45.100 -0.762 0.000 0.763 19 G HN 0.367 nan 8.290 nan 0.000 0.561 20 Y N 0.589 120.736 120.300 -0.254 0.000 2.584 20 Y HA 0.319 4.869 4.550 0.000 0.000 0.358 20 Y C -1.532 174.317 175.900 -0.085 0.000 1.028 20 Y CA -2.182 55.829 58.100 -0.149 0.000 1.148 20 Y CB 1.652 40.031 38.460 -0.135 0.000 1.126 20 Y HN 0.067 nan 8.280 nan 0.000 0.658 21 P HA -0.157 nan 4.420 nan 0.000 0.223 21 P C 0.429 177.767 177.300 0.063 0.000 1.144 21 P CA 1.515 64.641 63.100 0.043 0.000 0.783 21 P CB 0.590 32.288 31.700 -0.004 0.000 0.771 22 E N -1.121 119.117 120.200 0.063 0.000 2.511 22 E HA 0.373 4.723 4.350 0.000 0.000 0.209 22 E C 0.452 177.092 176.600 0.068 0.000 0.986 22 E CA -0.006 56.429 56.400 0.057 0.000 0.974 22 E CB 0.729 30.451 29.700 0.038 0.000 1.030 22 E HN 0.192 nan 8.360 nan 0.000 0.490 23 G N 0.303 109.157 108.800 0.091 0.000 2.402 23 G HA2 -0.095 3.865 3.960 0.000 0.000 0.666 23 G HA3 -0.095 3.865 3.960 0.000 0.000 0.666 23 G C -1.033 173.925 174.900 0.097 0.000 1.402 23 G CA -1.051 44.092 45.100 0.071 0.000 0.920 23 G HN -0.019 nan 8.290 nan 0.000 0.651 24 V N 3.407 123.324 119.914 0.005 0.000 2.385 24 V HA 0.494 4.614 4.120 0.000 0.000 0.269 24 V C -1.355 174.766 176.094 0.044 0.000 1.043 24 V CA -0.968 61.260 62.300 -0.121 0.000 0.906 24 V CB 1.177 32.822 31.823 -0.297 0.000 0.995 24 V HN 0.691 nan 8.190 nan 0.000 0.467 25 P HA 0.288 nan 4.420 nan 0.000 0.279 25 P C -2.349 174.739 177.300 -0.353 0.000 1.239 25 P CA -2.022 61.031 63.100 -0.078 0.000 0.789 25 P CB 0.729 32.420 31.700 -0.014 0.000 0.933 26 P HA -0.218 nan 4.420 nan 0.000 0.218 26 P C 1.334 178.206 177.300 -0.713 0.000 1.146 26 P CA 1.975 64.250 63.100 -1.375 0.000 0.820 26 P CB -0.174 31.101 31.700 -0.709 0.000 0.778 27 K N -0.925 119.289 120.400 -0.311 0.000 2.147 27 K HA -0.135 4.185 4.320 0.000 0.000 0.205 27 K C 0.849 177.438 176.600 -0.019 0.000 1.049 27 K CA 1.694 57.913 56.287 -0.113 0.000 0.936 27 K CB -0.618 31.854 32.500 -0.046 0.000 0.722 27 K HN 0.039 nan 8.250 nan 0.000 0.446 28 D N -0.376 120.018 120.400 -0.010 0.000 2.339 28 D HA 0.015 4.655 4.640 0.000 0.000 0.217 28 D C 1.053 177.467 176.300 0.189 0.000 1.050 28 D CA 0.103 54.167 54.000 0.108 0.000 0.856 28 D CB 0.033 40.933 40.800 0.167 0.000 0.922 28 D HN 0.148 nan 8.370 nan 0.000 0.518 29 Y N 0.247 120.562 120.300 0.025 0.000 2.081 29 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 29 Y C 2.149 178.118 175.900 0.114 0.000 1.163 29 Y CA 0.404 58.524 58.100 0.033 0.000 1.135 29 Y CB -1.139 37.347 38.460 0.043 0.000 0.970 29 Y HN 0.055 nan 8.280 nan 0.000 0.498 30 F N 0.389 120.445 119.950 0.177 0.000 2.102 30 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 30 F C 2.326 178.181 175.800 0.092 0.000 1.105 30 F CA 1.243 59.306 58.000 0.105 0.000 1.239 30 F CB -0.987 38.058 39.000 0.076 0.000 0.991 30 F HN -0.040 nan 8.300 nan 0.000 0.474 31 A N 0.807 123.534 122.820 -0.154 0.000 1.892 31 A HA -0.213 4.107 4.320 0.000 0.000 0.218 31 A C 2.218 179.751 177.584 -0.086 0.000 1.188 31 A CA 2.005 53.904 52.037 -0.231 0.000 0.631 31 A CB -1.502 17.483 19.000 -0.026 0.000 0.822 31 A HN 0.541 nan 8.150 nan 0.000 0.447 32 L N -0.245 121.005 121.223 0.045 0.000 1.989 32 L HA -0.145 4.195 4.340 0.000 0.000 0.211 32 L C 2.347 179.238 176.870 0.035 0.000 1.071 32 L CA 1.916 56.812 54.840 0.094 0.000 0.749 32 L CB -0.518 41.572 42.059 0.052 0.000 0.890 32 L HN 0.420 nan 8.230 nan 0.000 0.431 33 L N -0.679 120.557 121.223 0.022 0.000 2.046 33 L HA -0.168 4.172 4.340 0.000 0.000 0.208 33 L C 2.672 179.539 176.870 -0.005 0.000 1.077 33 L CA 1.154 56.008 54.840 0.023 0.000 0.747 33 L CB -0.938 41.166 42.059 0.074 0.000 0.896 33 L HN 0.410 nan 8.230 nan 0.000 0.432 34 A N -0.277 122.494 122.820 -0.081 0.000 1.930 34 A HA -0.193 4.127 4.320 0.000 0.000 0.217 34 A C 2.186 179.708 177.584 -0.104 0.000 1.175 34 A CA 1.393 53.355 52.037 -0.126 0.000 0.627 34 A CB -0.555 18.205 19.000 -0.400 0.000 0.815 34 A HN 0.283 nan 8.150 nan 0.000 0.443 35 L N -0.327 120.833 121.223 -0.106 0.000 2.056 35 L HA -0.030 4.310 4.340 0.000 0.000 0.207 35 L C 2.326 179.127 176.870 -0.115 0.000 1.078 35 L CA 1.422 56.200 54.840 -0.103 0.000 0.749 35 L CB -0.464 41.552 42.059 -0.072 0.000 0.901 35 L HN 0.397 nan 8.230 nan 0.000 0.433 36 L N -0.889 120.287 121.223 -0.078 0.000 2.131 36 L HA -0.189 4.151 4.340 0.000 0.000 0.210 36 L C 2.327 179.179 176.870 -0.030 0.000 1.092 36 L CA 0.992 55.794 54.840 -0.062 0.000 0.759 36 L CB -0.447 41.602 42.059 -0.016 0.000 0.903 36 L HN 0.195 nan 8.230 nan 0.000 0.435 37 K N 0.553 120.940 120.400 -0.023 0.000 2.365 37 K HA -0.012 4.308 4.320 0.000 0.000 0.197 37 K C 0.904 177.495 176.600 -0.016 0.000 1.042 37 K CA 0.307 56.590 56.287 -0.008 0.000 0.987 37 K CB -0.039 32.466 32.500 0.008 0.000 0.779 37 K HN 0.004 nan 8.250 nan 0.000 0.484 38 R N 0.771 121.250 120.500 -0.036 0.000 2.590 38 R HA 0.103 4.443 4.340 0.000 0.000 0.274 38 R C -0.693 175.588 176.300 -0.032 0.000 1.061 38 R CA 0.488 56.565 56.100 -0.038 0.000 1.081 38 R CB 0.372 30.635 30.300 -0.061 0.000 0.984 38 R HN 0.297 nan 8.270 nan 0.000 0.448 39 S N 3.465 119.150 115.700 -0.025 0.000 2.579 39 S HA 0.412 4.882 4.470 0.000 0.000 0.272 39 S C -0.552 174.035 174.600 -0.022 0.000 1.141 39 S CA -1.118 57.070 58.200 -0.020 0.000 0.843 39 S CB 1.098 64.289 63.200 -0.015 0.000 1.122 39 S HN 0.443 nan 8.310 nan 0.000 0.468 40 L N 2.562 123.773 121.223 -0.020 0.000 2.439 40 L HA 0.381 4.721 4.340 0.000 0.000 0.269 40 L C 1.357 178.217 176.870 -0.016 0.000 1.179 40 L CA -0.571 54.258 54.840 -0.019 0.000 0.828 40 L CB 0.615 42.664 42.059 -0.017 0.000 1.106 40 L HN 0.994 nan 8.230 nan 0.000 0.467 41 T N -2.114 112.431 114.554 -0.015 0.000 2.802 41 T HA 0.013 4.363 4.350 0.000 0.000 0.305 41 T C 0.944 175.635 174.700 -0.014 0.000 1.053 41 T CA -0.425 61.667 62.100 -0.014 0.000 1.058 41 T CB 1.204 70.065 68.868 -0.012 0.000 0.988 41 T HN 0.695 nan 8.240 nan 0.000 0.539 42 E N 0.773 120.964 120.200 -0.014 0.000 2.070 42 E HA -0.199 4.151 4.350 0.000 0.000 0.197 42 E C 1.538 178.128 176.600 -0.017 0.000 1.004 42 E CA 2.064 58.455 56.400 -0.016 0.000 0.805 42 E CB -0.630 29.061 29.700 -0.015 0.000 0.744 42 E HN 0.733 nan 8.360 nan 0.000 0.451 43 D N 0.299 120.690 120.400 -0.015 0.000 2.144 43 D HA -0.154 4.486 4.640 0.000 0.000 0.199 43 D C 1.773 178.063 176.300 -0.017 0.000 0.984 43 D CA 1.233 55.224 54.000 -0.016 0.000 0.834 43 D CB -0.250 40.542 40.800 -0.013 0.000 0.955 43 D HN 0.469 nan 8.370 nan 0.000 0.465 44 E N 0.251 120.441 120.200 -0.015 0.000 2.106 44 E HA -0.095 4.255 4.350 0.000 0.000 0.192 44 E C 2.298 178.888 176.600 -0.017 0.000 0.984 44 E CA 0.494 56.884 56.400 -0.015 0.000 0.806 44 E CB 0.150 29.840 29.700 -0.016 0.000 0.750 44 E HN 0.079 nan 8.360 nan 0.000 0.458 45 V N 0.947 120.851 119.914 -0.017 0.000 2.295 45 V HA -0.238 3.882 4.120 0.000 0.000 0.246 45 V C 2.363 178.441 176.094 -0.026 0.000 1.049 45 V CA 1.328 63.617 62.300 -0.018 0.000 1.024 45 V CB -0.425 31.387 31.823 -0.017 0.000 0.648 45 V HN 0.132 nan 8.190 nan 0.000 0.447 46 V N 0.239 120.137 119.914 -0.028 0.000 2.282 46 V HA -0.334 3.786 4.120 0.000 0.000 0.249 46 V C 2.573 178.643 176.094 -0.039 0.000 1.057 46 V CA 2.663 64.941 62.300 -0.036 0.000 1.032 46 V CB -0.830 30.974 31.823 -0.032 0.000 0.645 46 V HN 0.531 nan 8.190 nan 0.000 0.447 47 R N 0.101 120.583 120.500 -0.030 0.000 2.075 47 R HA -0.119 4.221 4.340 0.000 0.000 0.232 47 R C 2.269 178.552 176.300 -0.029 0.000 1.126 47 R CA 1.565 57.649 56.100 -0.028 0.000 0.963 47 R CB -0.421 29.868 30.300 -0.019 0.000 0.858 47 R HN 0.482 nan 8.270 nan 0.000 0.435 48 A N 0.734 123.540 122.820 -0.023 0.000 1.898 48 A HA -0.044 4.276 4.320 0.000 0.000 0.216 48 A C 2.361 179.926 177.584 -0.032 0.000 1.181 48 A CA 1.501 53.528 52.037 -0.017 0.000 0.620 48 A CB -0.786 18.209 19.000 -0.008 0.000 0.819 48 A HN 0.530 nan 8.150 nan 0.000 0.442 49 A N -0.744 122.048 122.820 -0.047 0.000 1.877 49 A HA -0.255 4.065 4.320 0.000 0.000 0.216 49 A C 2.216 179.727 177.584 -0.123 0.000 1.186 49 A CA 1.894 53.883 52.037 -0.080 0.000 0.620 49 A CB -0.739 18.211 19.000 -0.084 0.000 0.822 49 A HN 0.648 nan 8.150 nan 0.000 0.443 50 Q N -0.566 119.172 119.800 -0.103 0.000 2.077 50 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 50 Q C 2.226 178.171 176.000 -0.091 0.000 0.989 50 Q CA 2.061 57.800 55.803 -0.108 0.000 0.853 50 Q CB -0.373 28.321 28.738 -0.074 0.000 0.907 50 Q HN 0.627 nan 8.270 nan 0.000 0.418 51 A N 0.782 123.568 122.820 -0.057 0.000 1.902 51 A HA -0.181 4.139 4.320 0.000 0.000 0.217 51 A C 1.961 179.528 177.584 -0.028 0.000 1.181 51 A CA 1.391 53.409 52.037 -0.033 0.000 0.623 51 A CB -0.584 18.408 19.000 -0.014 0.000 0.818 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 I N -0.004 120.546 120.570 -0.034 0.000 2.179 52 I HA -0.219 3.951 4.170 0.000 0.000 0.242 52 I C 2.461 178.554 176.117 -0.040 0.000 1.088 52 I CA 1.253 62.550 61.300 -0.006 0.000 1.357 52 I CB -1.404 36.601 38.000 0.009 0.000 1.051 52 I HN 0.293 nan 8.210 nan 0.000 0.409 53 L N -0.037 121.067 121.223 -0.199 0.000 2.131 53 L HA -0.158 4.182 4.340 0.000 0.000 0.210 53 L C 2.634 179.424 176.870 -0.133 0.000 1.092 53 L CA 1.036 55.662 54.840 -0.357 0.000 0.759 53 L CB -0.496 41.246 42.059 -0.528 0.000 0.903 53 L HN 0.198 nan 8.230 nan 0.000 0.435 54 R N -0.396 120.058 120.500 -0.076 0.000 2.235 54 R HA -0.055 4.285 4.340 0.000 0.000 0.213 54 R C 1.832 178.146 176.300 0.024 0.000 1.059 54 R CA 1.340 57.427 56.100 -0.023 0.000 0.997 54 R CB -0.036 30.249 30.300 -0.025 0.000 0.884 54 R HN 0.412 nan 8.270 nan 0.000 0.462 55 S N -1.285 114.443 115.700 0.045 0.000 2.629 55 S HA 0.072 4.542 4.470 0.000 0.000 0.236 55 S C 0.358 175.022 174.600 0.106 0.000 1.010 55 S CA -0.502 57.736 58.200 0.063 0.000 0.981 55 S CB 0.653 63.880 63.200 0.045 0.000 0.919 55 S HN 0.164 nan 8.310 nan 0.000 0.514 56 T N -0.494 114.168 114.554 0.180 0.000 2.903 56 T HA 0.540 4.891 4.350 0.000 0.000 0.299 56 T C -0.283 174.613 174.700 0.328 0.000 1.093 56 T CA -0.336 61.911 62.100 0.246 0.000 1.002 56 T CB 1.901 70.974 68.868 0.342 0.000 1.127 56 T HN 0.013 nan 8.240 nan 0.000 0.488 57 D N -0.426 120.081 120.400 0.178 0.000 2.354 57 D HA 0.247 4.887 4.640 0.000 0.000 0.209 57 D C 1.629 177.890 176.300 -0.066 0.000 1.015 57 D CA 0.665 54.739 54.000 0.123 0.000 0.867 57 D CB -0.408 40.410 40.800 0.030 0.000 0.933 57 D HN 1.345 nan 8.370 nan 0.000 0.520 58 G N -0.008 108.507 108.800 -0.475 0.000 2.176 58 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 58 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 58 G C 0.905 175.339 174.900 -0.776 0.000 0.986 58 G CA 0.422 44.650 45.100 -1.452 0.000 0.643 58 G HN 0.435 nan 8.290 nan 0.000 0.522 59 Q N -0.278 119.271 119.800 -0.418 0.000 2.619 59 Q HA 0.237 4.577 4.340 0.000 0.000 0.230 59 Q C 0.932 176.819 176.000 -0.189 0.000 0.871 59 Q CA 0.520 56.168 55.803 -0.258 0.000 0.934 59 Q CB 0.430 29.073 28.738 -0.158 0.000 1.183 59 Q HN 0.392 nan 8.270 nan 0.000 0.631 60 S N 3.685 119.301 115.700 -0.141 0.000 2.516 60 S HA 0.156 4.626 4.470 0.000 0.000 0.282 60 S C -2.377 172.169 174.600 -0.089 0.000 1.286 60 S CA -0.748 57.402 58.200 -0.084 0.000 1.066 60 S CB 0.268 63.443 63.200 -0.041 0.000 0.884 60 S HN 0.037 nan 8.310 nan 0.000 0.491 61 P HA 0.082 nan 4.420 nan 0.000 0.264 61 P C -0.650 176.653 177.300 0.004 0.000 1.193 61 P CA -0.216 62.860 63.100 -0.039 0.000 0.763 61 P CB 0.307 31.993 31.700 -0.023 0.000 0.810 62 V N 3.941 123.878 119.914 0.039 0.000 2.521 62 V HA 0.126 4.246 4.120 0.000 0.000 0.286 62 V C 1.160 177.289 176.094 0.058 0.000 1.034 62 V CA 0.119 62.466 62.300 0.079 0.000 1.045 62 V CB 0.266 32.178 31.823 0.148 0.000 0.974 62 V HN 0.676 nan 8.190 nan 0.000 0.480 63 T N 0.299 114.883 114.554 0.049 0.000 2.881 63 T HA 0.252 4.602 4.350 0.000 0.000 0.278 63 T C 0.780 175.506 174.700 0.043 0.000 0.982 63 T CA -0.571 61.553 62.100 0.039 0.000 0.989 63 T CB 1.189 70.075 68.868 0.030 0.000 1.058 63 T HN 0.532 nan 8.240 nan 0.000 0.529 64 D N 0.455 120.876 120.400 0.036 0.000 2.133 64 D HA -0.084 4.556 4.640 0.000 0.000 0.195 64 D C 1.600 177.920 176.300 0.032 0.000 0.997 64 D CA 1.332 55.352 54.000 0.033 0.000 0.840 64 D CB -0.211 40.603 40.800 0.024 0.000 0.947 64 D HN 0.609 nan 8.370 nan 0.000 0.452 65 D N 0.294 120.712 120.400 0.031 0.000 2.097 65 D HA -0.120 4.520 4.640 0.000 0.000 0.195 65 D C 1.567 177.887 176.300 0.034 0.000 0.989 65 D CA 0.836 54.854 54.000 0.030 0.000 0.827 65 D CB -0.304 40.510 40.800 0.025 0.000 0.966 65 D HN 0.201 nan 8.370 nan 0.000 0.456 66 D N 0.268 120.690 120.400 0.037 0.000 2.133 66 D HA -0.129 4.511 4.640 0.000 0.000 0.195 66 D C 2.297 178.623 176.300 0.045 0.000 0.997 66 D CA 0.614 54.639 54.000 0.043 0.000 0.840 66 D CB -0.233 40.599 40.800 0.055 0.000 0.947 66 D HN 0.303 nan 8.370 nan 0.000 0.452 67 I N 0.478 121.076 120.570 0.047 0.000 2.286 67 I HA -0.190 3.980 4.170 0.000 0.000 0.245 67 I C 2.650 178.792 176.117 0.042 0.000 1.104 67 I CA 0.543 61.869 61.300 0.044 0.000 1.397 67 I CB -0.184 37.843 38.000 0.045 0.000 1.072 67 I HN -0.076 nan 8.210 nan 0.000 0.417 68 R N 1.490 122.015 120.500 0.043 0.000 2.094 68 R HA -0.239 4.101 4.340 0.000 0.000 0.239 68 R C 2.111 178.461 176.300 0.084 0.000 1.137 68 R CA 2.295 58.428 56.100 0.055 0.000 0.943 68 R CB -0.275 30.057 30.300 0.052 0.000 0.850 68 R HN 0.331 nan 8.270 nan 0.000 0.433 69 N N 0.420 119.158 118.700 0.063 0.000 2.120 69 N HA -0.153 4.587 4.740 0.000 0.000 0.188 69 N C 1.659 177.208 175.510 0.066 0.000 1.024 69 N CA 1.661 54.744 53.050 0.055 0.000 0.852 69 N CB -0.506 37.994 38.487 0.022 0.000 1.003 69 N HN 0.411 nan 8.380 nan 0.000 0.424 70 A N 0.749 123.600 122.820 0.050 0.000 1.902 70 A HA -0.076 4.244 4.320 0.000 0.000 0.217 70 A C 2.527 180.139 177.584 0.047 0.000 1.181 70 A CA 1.390 53.452 52.037 0.040 0.000 0.623 70 A CB -0.778 18.239 19.000 0.028 0.000 0.818 70 A HN 0.112 nan 8.150 nan 0.000 0.443 71 V N -0.733 119.211 119.914 0.049 0.000 2.358 71 V HA -0.273 3.847 4.120 0.000 0.000 0.246 71 V C 2.379 178.505 176.094 0.054 0.000 1.047 71 V CA 2.350 64.670 62.300 0.033 0.000 1.035 71 V CB -1.062 30.768 31.823 0.012 0.000 0.658 71 V HN 0.818 nan 8.190 nan 0.000 0.452 72 H N -0.081 118.987 119.070 -0.005 0.000 2.319 72 H HA -0.215 4.341 4.556 0.000 0.000 0.299 72 H C 2.513 177.839 175.328 -0.003 0.000 1.092 72 H CA 2.078 58.124 56.048 -0.004 0.000 1.302 72 H CB 0.123 29.884 29.762 -0.001 0.000 1.373 72 H HN 0.438 nan 8.280 nan 0.000 0.497 73 Q N -0.231 119.679 119.800 0.183 0.000 2.152 73 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 73 Q C 2.277 178.318 176.000 0.068 0.000 0.985 73 Q CA 1.823 57.688 55.803 0.102 0.000 0.863 73 Q CB 0.042 28.813 28.738 0.054 0.000 0.904 73 Q HN 0.603 nan 8.270 nan 0.000 0.422 74 I N -0.016 120.582 120.570 0.047 0.000 2.339 74 I HA -0.184 3.986 4.170 0.000 0.000 0.245 74 I C 2.202 178.322 176.117 0.005 0.000 1.096 74 I CA 0.803 62.114 61.300 0.019 0.000 1.408 74 I CB -0.067 37.937 38.000 0.007 0.000 1.092 74 I HN 0.235 nan 8.210 nan 0.000 0.423 75 I N -2.087 118.474 120.570 -0.015 0.000 3.228 75 I HA 0.145 4.315 4.170 0.000 0.000 0.279 75 I C 0.183 176.265 176.117 -0.057 0.000 1.221 75 I CA 0.280 61.553 61.300 -0.045 0.000 1.458 75 I CB -0.049 37.907 38.000 -0.074 0.000 1.105 75 I HN 0.171 nan 8.210 nan 0.000 0.445 76 E N 2.574 122.747 120.200 -0.045 0.000 2.442 76 E HA -0.187 4.163 4.350 0.000 0.000 0.256 76 E C -0.577 175.964 176.600 -0.097 0.000 1.095 76 E CA 0.732 57.135 56.400 0.005 0.000 0.747 76 E CB -1.479 28.240 29.700 0.031 0.000 1.310 76 E HN 0.881 nan 8.360 nan 0.000 0.396 77 K N -1.373 118.785 120.400 -0.402 0.000 2.658 77 K HA 0.491 4.811 4.320 0.000 0.000 0.293 77 K C -0.888 175.256 176.600 -0.760 0.000 1.026 77 K CA -1.119 54.932 56.287 -0.393 0.000 0.871 77 K CB 1.126 33.519 32.500 -0.177 0.000 1.524 77 K HN -0.097 nan 8.250 nan 0.000 0.400 78 E N 2.096 122.069 120.200 -0.379 0.000 2.415 78 E HA 0.163 4.514 4.350 0.000 0.000 0.260 78 E C -2.282 174.207 176.600 -0.185 0.000 1.016 78 E CA -1.236 55.039 56.400 -0.207 0.000 0.924 78 E CB 0.462 30.160 29.700 -0.004 0.000 0.961 78 E HN 0.266 nan 8.360 nan 0.000 0.459 79 P HA 0.093 nan 4.420 nan 0.000 0.272 79 P C -0.810 176.409 177.300 -0.135 0.000 1.230 79 P CA -0.299 62.731 63.100 -0.116 0.000 0.788 79 P CB 0.784 32.449 31.700 -0.058 0.000 0.949 80 T N -2.225 112.237 114.554 -0.153 0.000 2.912 80 T HA 0.536 4.886 4.350 0.000 0.000 0.280 80 T C 1.300 175.893 174.700 -0.178 0.000 0.989 80 T CA -0.226 61.734 62.100 -0.233 0.000 0.995 80 T CB 1.002 69.730 68.868 -0.235 0.000 1.077 80 T HN 0.271 nan 8.240 nan 0.000 0.531 81 A N 0.397 123.059 122.820 -0.263 0.000 1.908 81 A HA -0.112 4.208 4.320 0.000 0.000 0.218 81 A C 2.235 179.848 177.584 0.050 0.000 1.181 81 A CA 2.198 54.093 52.037 -0.235 0.000 0.627 81 A CB -1.234 17.397 19.000 -0.615 0.000 0.818 81 A HN 0.991 nan 8.150 nan 0.000 0.445 82 E N 0.371 120.656 120.200 0.141 0.000 2.077 82 E HA -0.189 4.161 4.350 0.000 0.000 0.193 82 E C 1.840 178.509 176.600 0.115 0.000 0.989 82 E CA 1.931 58.496 56.400 0.276 0.000 0.800 82 E CB -0.354 29.444 29.700 0.164 0.000 0.746 82 E HN 0.720 nan 8.360 nan 0.000 0.452 83 E N -0.168 120.052 120.200 0.034 0.000 2.077 83 E HA -0.139 4.211 4.350 0.000 0.000 0.193 83 E C 2.261 178.874 176.600 0.021 0.000 0.989 83 E CA 1.247 57.650 56.400 0.006 0.000 0.800 83 E CB -0.179 29.503 29.700 -0.030 0.000 0.746 83 E HN 0.358 nan 8.360 nan 0.000 0.452 84 I N 1.316 121.902 120.570 0.027 0.000 2.226 84 I HA -0.281 3.889 4.170 0.000 0.000 0.245 84 I C 2.328 178.488 176.117 0.072 0.000 1.100 84 I CA 1.073 62.396 61.300 0.039 0.000 1.374 84 I CB -0.229 37.785 38.000 0.022 0.000 1.057 84 I HN 0.104 nan 8.210 nan 0.000 0.413 85 N N 0.557 119.335 118.700 0.130 0.000 2.166 85 N HA -0.218 4.522 4.740 0.000 0.000 0.186 85 N C 1.885 177.427 175.510 0.054 0.000 1.019 85 N CA 1.307 54.437 53.050 0.133 0.000 0.856 85 N CB 0.025 38.645 38.487 0.222 0.000 0.993 85 N HN 0.302 nan 8.380 nan 0.000 0.426 86 Q N -0.529 119.293 119.800 0.036 0.000 2.061 86 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 86 Q C 1.992 177.998 176.000 0.009 0.000 0.984 86 Q CA 1.771 57.578 55.803 0.008 0.000 0.846 86 Q CB -0.048 28.691 28.738 0.000 0.000 0.902 86 Q HN 0.274 nan 8.270 nan 0.000 0.421 87 V N 0.783 120.707 119.914 0.017 0.000 2.358 87 V HA -0.261 3.859 4.120 0.000 0.000 0.246 87 V C 2.262 178.373 176.094 0.028 0.000 1.047 87 V CA 1.702 64.011 62.300 0.015 0.000 1.035 87 V CB -1.092 30.741 31.823 0.016 0.000 0.658 87 V HN 0.389 nan 8.190 nan 0.000 0.452 88 A N 0.271 123.117 122.820 0.043 0.000 1.908 88 A HA -0.131 4.189 4.320 0.000 0.000 0.218 88 A C 2.439 180.052 177.584 0.048 0.000 1.181 88 A CA 2.187 54.258 52.037 0.056 0.000 0.627 88 A CB -0.801 18.239 19.000 0.067 0.000 0.818 88 A HN 0.577 nan 8.150 nan 0.000 0.445 89 A N -0.431 122.407 122.820 0.030 0.000 1.902 89 A HA -0.138 4.183 4.320 0.000 0.000 0.217 89 A C 2.186 179.780 177.584 0.017 0.000 1.181 89 A CA 2.086 54.134 52.037 0.017 0.000 0.623 89 A CB -0.416 18.582 19.000 -0.003 0.000 0.818 89 A HN 0.440 nan 8.150 nan 0.000 0.443 90 R N 0.032 120.537 120.500 0.009 0.000 2.092 90 R HA 0.031 4.371 4.340 0.000 0.000 0.231 90 R C 1.836 178.139 176.300 0.005 0.000 1.119 90 R CA 1.468 57.567 56.100 -0.001 0.000 0.970 90 R CB -0.851 29.440 30.300 -0.015 0.000 0.864 90 R HN 0.521 nan 8.270 nan 0.000 0.440 91 L N -0.318 120.920 121.223 0.024 0.000 2.056 91 L HA -0.052 4.288 4.340 0.000 0.000 0.207 91 L C 2.425 179.367 176.870 0.120 0.000 1.078 91 L CA 1.334 56.211 54.840 0.062 0.000 0.749 91 L CB -0.618 41.508 42.059 0.113 0.000 0.901 91 L HN 0.281 nan 8.230 nan 0.000 0.433 92 A N 0.030 122.906 122.820 0.094 0.000 2.024 92 A HA -0.217 4.103 4.320 0.000 0.000 0.220 92 A C 2.483 180.111 177.584 0.073 0.000 1.164 92 A CA 1.874 53.964 52.037 0.088 0.000 0.643 92 A CB -0.646 18.389 19.000 0.058 0.000 0.806 92 A HN 0.531 nan 8.150 nan 0.000 0.451 93 S N -0.310 115.420 115.700 0.050 0.000 2.481 93 S HA -0.008 4.462 4.470 0.000 0.000 0.231 93 S C 1.172 175.799 174.600 0.044 0.000 0.996 93 S CA 1.100 59.321 58.200 0.034 0.000 0.942 93 S CB -0.615 62.593 63.200 0.013 0.000 0.768 93 S HN 1.096 nan 8.310 nan 0.000 0.520 94 V N -2.796 117.159 119.914 0.068 0.000 3.214 94 V HA 0.725 4.845 4.120 0.000 0.000 0.330 94 V C 1.169 177.392 176.094 0.214 0.000 1.403 94 V CA -0.173 62.184 62.300 0.095 0.000 1.143 94 V CB -0.835 30.998 31.823 0.017 0.000 1.098 94 V HN 0.654 nan 8.190 nan 0.000 0.463 95 G N -0.633 108.278 108.800 0.185 0.000 2.176 95 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 95 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 95 G C -0.050 174.994 174.900 0.241 0.000 1.024 95 G CA 0.322 45.525 45.100 0.170 0.000 0.755 95 G HN 0.671 nan 8.290 nan 0.000 0.507 96 W N 1.286 122.588 121.300 0.003 0.000 2.272 96 W HA 0.392 5.052 4.660 -0.000 0.000 0.318 96 W C -1.575 174.947 176.519 0.006 0.000 1.255 96 W CA -1.619 55.728 57.345 0.004 0.000 1.200 96 W CB 1.187 30.650 29.460 0.005 0.000 1.170 96 W HN 0.117 nan 8.180 nan 0.000 0.549 97 P HA 0.209 nan 4.420 nan 0.000 0.275 97 P C -1.092 176.209 177.300 0.001 0.000 1.227 97 P CA 0.187 63.240 63.100 -0.079 0.000 0.781 97 P CB 1.262 32.858 31.700 -0.172 0.000 0.906 98 L N 1.970 123.206 121.223 0.022 0.000 2.362 98 L HA 0.467 4.807 4.340 0.000 0.000 0.275 98 L C 1.603 178.487 176.870 0.023 0.000 0.998 98 L CA -0.936 53.929 54.840 0.041 0.000 0.820 98 L CB 1.749 43.843 42.059 0.058 0.000 1.270 98 L HN 0.318 nan 8.230 nan 0.000 0.415 99 A N 3.593 126.428 122.820 0.025 0.000 1.892 99 A HA 0.063 4.383 4.320 0.000 0.000 0.218 99 A C 0.842 178.440 177.584 0.023 0.000 1.188 99 A CA 2.236 54.284 52.037 0.018 0.000 0.631 99 A CB -0.600 18.412 19.000 0.020 0.000 0.822 99 A HN 0.619 nan 8.150 nan 0.000 0.447 100 V N 0.000 119.934 119.914 0.033 0.000 2.409 100 V HA 0.000 4.120 4.120 0.000 0.000 0.244 100 V CA 0.000 62.323 62.300 0.039 0.000 1.235 100 V CB 0.000 31.850 31.823 0.045 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556