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 1qof_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDK 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 0.000 177.294 177.584 -0.484 0.000 1.274 1 A CA 0.000 51.814 52.037 -0.372 0.000 0.836 1 A CB 0.000 18.671 19.000 -0.548 0.000 0.831 2 T N 1.440 115.664 114.554 -0.550 0.000 2.890 2 T HA 0.636 4.985 4.350 -0.002 0.000 0.295 2 T C -1.091 173.338 174.700 -0.451 0.000 0.993 2 T CA 0.026 61.893 62.100 -0.389 0.000 0.979 2 T CB 0.137 68.904 68.868 -0.168 0.000 0.967 2 T HN 0.394 nan 8.240 nan 0.000 0.441 3 F N 1.893 121.858 119.950 0.025 0.000 2.425 3 F HA 0.548 5.074 4.527 -0.002 0.000 0.331 3 F C 0.747 176.565 175.800 0.030 0.000 1.085 3 F CA -1.310 56.706 58.000 0.026 0.000 1.028 3 F CB 1.181 40.200 39.000 0.032 0.000 1.177 3 F HN 0.295 nan 8.300 nan 0.000 0.487 4 K N 1.854 122.397 120.400 0.238 0.000 2.258 4 K HA 0.579 4.897 4.320 -0.002 0.000 0.284 4 K C -1.608 175.068 176.600 0.126 0.000 1.051 4 K CA -0.276 56.095 56.287 0.141 0.000 0.923 4 K CB 0.726 33.283 32.500 0.095 0.000 1.046 4 K HN 0.528 nan 8.250 nan 0.000 0.474 5 V N 4.201 124.173 119.914 0.098 0.000 2.407 5 V HA 0.238 4.356 4.120 -0.002 0.000 0.291 5 V C -0.537 175.578 176.094 0.034 0.000 1.018 5 V CA -0.815 61.524 62.300 0.064 0.000 0.842 5 V CB 1.761 33.628 31.823 0.073 0.000 0.996 5 V HN 0.849 nan 8.190 nan 0.000 0.426 6 T N 6.802 121.363 114.554 0.012 0.000 2.749 6 T HA 0.603 4.952 4.350 -0.002 0.000 0.287 6 T C -0.250 174.431 174.700 -0.031 0.000 0.970 6 T CA -0.242 61.850 62.100 -0.013 0.000 0.980 6 T CB 0.684 69.543 68.868 -0.015 0.000 0.924 6 T HN 0.349 nan 8.240 nan 0.000 0.456 7 L N 4.661 125.850 121.223 -0.056 0.000 2.272 7 L HA 0.584 4.923 4.340 -0.002 0.000 0.289 7 L C -0.366 176.446 176.870 -0.097 0.000 1.032 7 L CA -0.707 54.099 54.840 -0.057 0.000 0.810 7 L CB 0.990 43.016 42.059 -0.054 0.000 1.205 7 L HN 0.504 nan 8.230 nan 0.000 0.422 8 I N 3.558 124.092 120.570 -0.060 0.000 2.433 8 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 8 I C -0.191 175.907 176.117 -0.032 0.000 1.001 8 I CA -0.384 60.869 61.300 -0.078 0.000 1.119 8 I CB 1.908 39.871 38.000 -0.062 0.000 1.289 8 I HN 0.512 nan 8.210 nan 0.000 0.438 9 N N 5.980 124.640 118.700 -0.066 0.000 2.800 9 N HA 0.155 4.894 4.740 -0.002 0.000 0.240 9 N C 0.735 176.203 175.510 -0.070 0.000 1.096 9 N CA -0.089 52.933 53.050 -0.047 0.000 0.877 9 N CB 0.785 39.212 38.487 -0.100 0.000 1.138 9 N HN 0.584 nan 8.380 nan 0.000 0.509 10 E N 1.648 121.824 120.200 -0.040 0.000 2.086 10 E HA -0.255 4.094 4.350 -0.002 0.000 0.200 10 E C 1.379 177.955 176.600 -0.041 0.000 1.012 10 E CA 1.739 58.117 56.400 -0.035 0.000 0.812 10 E CB 0.162 29.853 29.700 -0.014 0.000 0.743 10 E HN 0.706 nan 8.360 nan 0.000 0.453 11 A N 0.971 123.762 122.820 -0.048 0.000 1.877 11 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 11 A C 1.892 179.442 177.584 -0.056 0.000 1.186 11 A CA 1.679 53.686 52.037 -0.049 0.000 0.620 11 A CB -0.351 18.612 19.000 -0.062 0.000 0.822 11 A HN 0.137 nan 8.150 nan 0.000 0.443 12 E N -1.407 118.745 120.200 -0.080 0.000 2.489 12 E HA 0.306 4.655 4.350 -0.002 0.000 0.193 12 E C 0.796 177.363 176.600 -0.054 0.000 1.057 12 E CA 0.423 56.785 56.400 -0.064 0.000 0.866 12 E CB -0.065 29.589 29.700 -0.076 0.000 0.916 12 E HN 0.703 nan 8.360 nan 0.000 0.500 13 G N 2.217 110.981 108.800 -0.061 0.000 2.372 13 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.297 13 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.297 13 G C 0.154 175.006 174.900 -0.081 0.000 1.005 13 G CA 0.748 45.812 45.100 -0.060 0.000 1.173 13 G HN 0.306 nan 8.290 nan 0.000 0.511 14 T N -2.894 111.584 114.554 -0.128 0.000 2.908 14 T HA 0.774 5.123 4.350 -0.002 0.000 0.290 14 T C -0.517 173.981 174.700 -0.336 0.000 1.034 14 T CA -0.576 61.386 62.100 -0.229 0.000 1.010 14 T CB 2.848 71.567 68.868 -0.248 0.000 1.068 14 T HN 0.745 nan 8.240 nan 0.000 0.481 15 K N 1.737 121.869 120.400 -0.448 0.000 2.601 15 K HA 0.423 4.742 4.320 -0.002 0.000 0.249 15 K C -1.711 174.608 176.600 -0.469 0.000 0.966 15 K CA -0.684 55.380 56.287 -0.371 0.000 0.827 15 K CB 1.044 33.443 32.500 -0.168 0.000 1.178 15 K HN 0.943 nan 8.250 nan 0.000 0.437 16 H N 1.728 120.695 119.070 -0.171 0.000 2.538 16 H HA 0.286 4.841 4.556 -0.002 0.000 0.353 16 H C -1.053 174.145 175.328 -0.216 0.000 1.109 16 H CA -1.019 54.854 56.048 -0.291 0.000 1.192 16 H CB 1.907 31.174 29.762 -0.825 0.000 1.555 16 H HN 0.495 nan 8.280 nan 0.000 0.518 17 E N 3.651 123.867 120.200 0.027 0.000 2.179 17 E HA 0.487 4.836 4.350 -0.002 0.000 0.275 17 E C -0.515 176.134 176.600 0.082 0.000 0.945 17 E CA -0.740 55.682 56.400 0.038 0.000 0.792 17 E CB 2.121 31.851 29.700 0.051 0.000 1.125 17 E HN 0.486 nan 8.360 nan 0.000 0.397 18 I N -2.082 118.537 120.570 0.082 0.000 3.042 18 I HA 0.530 4.699 4.170 -0.002 0.000 0.310 18 I C -0.725 175.454 176.117 0.104 0.000 1.117 18 I CA -1.248 60.126 61.300 0.124 0.000 1.003 18 I CB 2.233 40.324 38.000 0.153 0.000 1.228 18 I HN 0.198 nan 8.210 nan 0.000 0.443 19 E N 3.275 123.534 120.200 0.099 0.000 2.133 19 E HA 0.528 4.877 4.350 -0.002 0.000 0.274 19 E C -1.166 175.487 176.600 0.089 0.000 0.930 19 E CA -0.633 55.816 56.400 0.082 0.000 0.770 19 E CB 2.649 32.380 29.700 0.051 0.000 1.104 19 E HN 0.472 nan 8.360 nan 0.000 0.403 20 V N 4.248 124.231 119.914 0.115 0.000 2.531 20 V HA 0.320 4.439 4.120 -0.002 0.000 0.301 20 V C -2.321 173.850 176.094 0.129 0.000 1.034 20 V CA -2.317 60.061 62.300 0.130 0.000 0.865 20 V CB 1.877 33.801 31.823 0.168 0.000 0.995 20 V HN 0.464 nan 8.190 nan 0.000 0.424 21 P HA 0.139 nan 4.420 nan 0.000 0.269 21 P C 0.125 177.500 177.300 0.124 0.000 1.215 21 P CA -0.148 62.977 63.100 0.042 0.000 0.780 21 P CB 0.563 32.273 31.700 0.016 0.000 0.898 22 D N 0.299 120.744 120.400 0.075 0.000 2.309 22 D HA -0.177 4.462 4.640 -0.002 0.000 0.212 22 D C 0.395 176.706 176.300 0.018 0.000 0.968 22 D CA 1.148 55.264 54.000 0.193 0.000 0.882 22 D CB -0.740 40.154 40.800 0.156 0.000 0.918 22 D HN 0.358 nan 8.370 nan 0.000 0.503 23 D N -0.772 119.601 120.400 -0.045 0.000 2.593 23 D HA 0.121 4.760 4.640 -0.002 0.000 0.241 23 D C -0.262 176.052 176.300 0.024 0.000 1.257 23 D CA -0.485 53.392 54.000 -0.205 0.000 0.828 23 D CB -0.356 40.329 40.800 -0.191 0.000 1.049 23 D HN 0.389 nan 8.370 nan 0.000 0.490 24 E N 0.056 120.381 120.200 0.208 0.000 2.266 24 E HA 0.276 4.625 4.350 -0.002 0.000 0.268 24 E C -1.024 175.663 176.600 0.145 0.000 0.879 24 E CA -0.808 55.670 56.400 0.131 0.000 0.762 24 E CB 1.404 31.145 29.700 0.069 0.000 1.199 24 E HN -0.128 nan 8.360 nan 0.000 0.422 25 Y N 2.832 123.141 120.300 0.015 0.000 2.397 25 Y HA 0.080 4.629 4.550 -0.002 0.000 0.335 25 Y C 1.567 177.433 175.900 -0.058 0.000 1.213 25 Y CA -0.058 57.930 58.100 -0.187 0.000 1.391 25 Y CB 0.376 38.692 38.460 -0.240 0.000 1.293 25 Y HN 0.594 nan 8.280 nan 0.000 0.557 26 I N 1.285 121.942 120.570 0.145 0.000 2.151 26 I HA -0.353 3.816 4.170 -0.002 0.000 0.243 26 I C 2.230 178.389 176.117 0.069 0.000 1.080 26 I CA 1.368 62.724 61.300 0.093 0.000 1.339 26 I CB -0.290 37.745 38.000 0.059 0.000 1.039 26 I HN 0.618 nan 8.210 nan 0.000 0.409 27 L N 1.029 122.271 121.223 0.031 0.000 2.012 27 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 27 L C 1.943 178.812 176.870 -0.002 0.000 1.073 27 L CA 2.113 56.947 54.840 -0.009 0.000 0.748 27 L CB -0.793 41.209 42.059 -0.095 0.000 0.891 27 L HN 0.174 nan 8.230 nan 0.000 0.431 28 D N -0.095 120.319 120.400 0.025 0.000 2.104 28 D HA -0.197 4.442 4.640 -0.002 0.000 0.194 28 D C 2.220 178.543 176.300 0.037 0.000 0.994 28 D CA 1.731 55.743 54.000 0.020 0.000 0.830 28 D CB -0.433 40.407 40.800 0.067 0.000 0.959 28 D HN 0.512 nan 8.370 nan 0.000 0.452 29 A N 0.906 123.765 122.820 0.066 0.000 1.883 29 A HA -0.086 4.232 4.320 -0.002 0.000 0.217 29 A C 2.312 179.952 177.584 0.094 0.000 1.186 29 A CA 2.545 54.627 52.037 0.075 0.000 0.624 29 A CB -0.944 18.111 19.000 0.092 0.000 0.822 29 A HN 0.244 nan 8.150 nan 0.000 0.444 30 A N -0.286 122.601 122.820 0.112 0.000 1.883 30 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 30 A C 1.930 179.608 177.584 0.157 0.000 1.186 30 A CA 1.848 53.993 52.037 0.180 0.000 0.624 30 A CB -0.643 18.453 19.000 0.160 0.000 0.822 30 A HN 0.644 nan 8.150 nan 0.000 0.444 31 E N -0.448 119.804 120.200 0.086 0.000 2.058 31 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 31 E C 2.025 178.635 176.600 0.017 0.000 0.997 31 E CA 1.499 57.929 56.400 0.049 0.000 0.801 31 E CB -0.208 29.496 29.700 0.008 0.000 0.746 31 E HN 0.739 nan 8.360 nan 0.000 0.450 32 E N 0.473 120.684 120.200 0.018 0.000 2.204 32 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 32 E C 1.663 178.256 176.600 -0.013 0.000 0.990 32 E CA 0.864 57.265 56.400 0.003 0.000 0.821 32 E CB 0.040 29.748 29.700 0.013 0.000 0.750 32 E HN 0.302 nan 8.360 nan 0.000 0.477 33 Q N -0.859 118.944 119.800 0.006 0.000 2.365 33 Q HA 0.112 4.451 4.340 -0.002 0.000 0.203 33 Q C 0.732 176.584 176.000 -0.246 0.000 0.929 33 Q CA 0.382 56.167 55.803 -0.030 0.000 0.948 33 Q CB 0.984 29.781 28.738 0.099 0.000 1.043 33 Q HN 0.357 nan 8.270 nan 0.000 0.505 34 G N 0.507 109.172 108.800 -0.224 0.000 2.132 34 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.234 34 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.234 34 G C -0.655 173.962 174.900 -0.472 0.000 0.989 34 G CA -0.394 44.490 45.100 -0.360 0.000 0.676 34 G HN 0.313 nan 8.290 nan 0.000 0.522 35 Y N 1.487 121.778 120.300 -0.016 0.000 2.388 35 Y HA 0.457 5.006 4.550 -0.003 0.000 0.328 35 Y C 0.008 175.936 175.900 0.046 0.000 0.963 35 Y CA -1.518 56.579 58.100 -0.005 0.000 1.240 35 Y CB 1.114 39.571 38.460 -0.004 0.000 1.118 35 Y HN 0.038 nan 8.280 nan 0.000 0.484 36 D N 4.488 124.999 120.400 0.185 0.000 2.351 36 D HA 0.366 5.004 4.640 -0.002 0.000 0.251 36 D C -0.279 176.141 176.300 0.201 0.000 1.137 36 D CA 0.280 54.386 54.000 0.176 0.000 0.879 36 D CB 1.380 42.265 40.800 0.141 0.000 1.181 36 D HN 0.458 nan 8.370 nan 0.000 0.448 37 L N 2.822 124.160 121.223 0.192 0.000 2.333 37 L HA 0.420 4.759 4.340 -0.002 0.000 0.263 37 L C -2.266 174.684 176.870 0.132 0.000 1.014 37 L CA -2.062 52.847 54.840 0.115 0.000 0.820 37 L CB 2.176 44.271 42.059 0.061 0.000 1.352 37 L HN 0.124 nan 8.230 nan 0.000 0.421 38 P HA 0.291 nan 4.420 nan 0.000 0.271 38 P C -1.202 176.163 177.300 0.107 0.000 1.216 38 P CA 0.156 63.240 63.100 -0.026 0.000 0.776 38 P CB 0.394 32.024 31.700 -0.117 0.000 0.881 39 F N -1.592 118.316 119.950 -0.069 0.000 2.807 39 F HA 0.644 5.170 4.527 -0.001 0.000 0.316 39 F C -0.010 175.750 175.800 -0.066 0.000 1.162 39 F CA -0.751 57.204 58.000 -0.075 0.000 0.910 39 F CB 0.476 39.436 39.000 -0.067 0.000 1.314 39 F HN 0.223 nan 8.300 nan 0.000 0.454 40 S N -0.398 115.371 115.700 0.115 0.000 4.567 40 S HA 0.052 4.521 4.470 -0.002 0.000 0.167 40 S C 1.551 176.229 174.600 0.130 0.000 1.007 40 S CA 0.651 58.852 58.200 0.002 0.000 1.212 40 S CB -0.532 62.625 63.200 -0.072 0.000 1.741 40 S HN 1.226 nan 8.310 nan 0.000 0.689 41 C N 3.109 122.445 119.300 0.059 0.000 2.446 41 C HA 0.443 4.901 4.460 -0.002 0.000 0.279 41 C C 1.355 176.371 174.990 0.044 0.000 1.366 41 C CA 0.711 59.753 59.018 0.041 0.000 1.763 41 C CB -1.582 26.151 27.740 -0.012 0.000 1.929 41 C HN 0.775 nan 8.230 nan 0.000 0.509 42 R N -0.305 120.218 120.500 0.039 0.000 3.863 42 R HA -0.216 4.123 4.340 -0.002 0.000 0.313 42 R C 0.659 176.899 176.300 -0.100 0.000 1.202 42 R CA 0.739 56.801 56.100 -0.063 0.000 0.852 42 R CB -2.168 28.070 30.300 -0.104 0.000 1.292 42 R HN 0.843 nan 8.270 nan 0.000 0.519 43 A N -0.527 122.247 122.820 -0.076 0.000 2.635 43 A HA 0.528 4.846 4.320 -0.002 0.000 0.279 43 A C 1.286 178.826 177.584 -0.073 0.000 1.122 43 A CA 0.701 52.694 52.037 -0.072 0.000 0.965 43 A CB 0.846 19.832 19.000 -0.023 0.000 1.221 43 A HN 0.784 nan 8.150 nan 0.000 0.566 44 G N -1.210 107.533 108.800 -0.095 0.000 2.153 44 G HA2 0.011 3.969 3.960 -0.002 0.000 0.252 44 G HA3 0.011 3.969 3.960 -0.002 0.000 0.252 44 G C 0.712 175.625 174.900 0.022 0.000 0.994 44 G CA 0.445 45.509 45.100 -0.060 0.000 0.698 44 G HN 1.727 nan 8.290 nan 0.000 0.521 45 A N -0.980 121.845 122.820 0.009 0.000 2.637 45 A HA 0.682 5.000 4.320 -0.002 0.000 0.293 45 A C 1.049 178.626 177.584 -0.013 0.000 1.216 45 A CA 1.155 53.240 52.037 0.079 0.000 0.956 45 A CB -0.455 18.586 19.000 0.068 0.000 1.174 45 A HN 2.062 nan 8.150 nan 0.000 0.525 46 C N -2.765 116.368 119.300 -0.278 0.000 3.292 46 C HA 0.785 5.243 4.460 -0.002 0.000 0.369 46 C C 1.161 175.485 174.990 -1.109 0.000 1.664 46 C CA 0.351 58.914 59.018 -0.760 0.000 1.204 46 C CB 1.123 28.653 27.740 -0.350 0.000 1.978 46 C HN 0.605 nan 8.230 nan 0.000 0.435 47 S N -0.931 114.196 115.700 -0.955 0.000 2.559 47 S HA 0.110 4.579 4.470 -0.002 0.000 0.226 47 S C 0.984 175.479 174.600 -0.175 0.000 1.000 47 S CA 0.821 58.719 58.200 -0.503 0.000 0.948 47 S CB -0.547 62.501 63.200 -0.254 0.000 0.870 47 S HN 0.922 nan 8.310 nan 0.000 0.497 48 T N 2.591 117.043 114.554 -0.171 0.000 2.665 48 T HA -0.176 4.172 4.350 -0.002 0.000 0.268 48 T C 1.908 176.576 174.700 -0.052 0.000 1.035 48 T CA 1.840 63.889 62.100 -0.086 0.000 1.151 48 T CB -1.023 67.792 68.868 -0.088 0.000 0.862 48 T HN 0.883 nan 8.240 nan 0.000 0.438 49 C N 1.972 121.245 119.300 -0.045 0.000 2.559 49 C HA 0.786 5.245 4.460 -0.002 0.000 0.300 49 C C 1.229 176.204 174.990 -0.026 0.000 1.288 49 C CA -1.774 57.227 59.018 -0.029 0.000 1.699 49 C CB -2.071 25.663 27.740 -0.011 0.000 1.819 49 C HN 0.484 nan 8.230 nan 0.000 0.600 50 A N 1.017 123.834 122.820 -0.006 0.000 2.540 50 A HA 0.526 4.844 4.320 -0.002 0.000 0.239 50 A C 0.766 178.397 177.584 0.078 0.000 1.061 50 A CA 1.044 53.115 52.037 0.056 0.000 0.758 50 A CB -0.332 18.719 19.000 0.085 0.000 0.991 50 A HN 1.107 nan 8.150 nan 0.000 0.502 51 G N 0.764 109.624 108.800 0.100 0.000 2.818 51 G HA2 0.610 4.568 3.960 -0.002 0.000 0.286 51 G HA3 0.610 4.568 3.960 -0.002 0.000 0.286 51 G C -1.017 173.907 174.900 0.040 0.000 1.364 51 G CA -0.633 44.506 45.100 0.065 0.000 0.938 51 G HN 0.735 nan 8.290 nan 0.000 0.490 52 K N 0.638 120.993 120.400 -0.074 0.000 2.541 52 K HA 0.380 4.699 4.320 -0.002 0.000 0.250 52 K C -0.585 175.904 176.600 -0.185 0.000 0.950 52 K CA -0.593 55.529 56.287 -0.275 0.000 0.805 52 K CB 1.651 33.891 32.500 -0.432 0.000 1.166 52 K HN 0.387 nan 8.250 nan 0.000 0.430 53 L N 4.095 125.211 121.223 -0.179 0.000 2.490 53 L HA -0.000 4.339 4.340 -0.002 0.000 0.274 53 L C 1.230 178.033 176.870 -0.112 0.000 1.201 53 L CA -0.173 54.597 54.840 -0.116 0.000 0.869 53 L CB 0.887 42.887 42.059 -0.099 0.000 1.123 53 L HN 0.533 nan 8.230 nan 0.000 0.484 54 V N 0.993 120.860 119.914 -0.078 0.000 2.690 54 V HA 0.075 4.194 4.120 -0.002 0.000 0.240 54 V C 0.633 176.695 176.094 -0.054 0.000 1.078 54 V CA 1.134 63.395 62.300 -0.065 0.000 1.102 54 V CB 0.793 32.584 31.823 -0.052 0.000 0.800 54 V HN 0.922 nan 8.190 nan 0.000 0.479 55 S N -1.644 114.026 115.700 -0.049 0.000 2.596 55 S HA 0.734 5.203 4.470 -0.002 0.000 0.270 55 S C -0.273 174.298 174.600 -0.048 0.000 1.155 55 S CA -0.079 58.095 58.200 -0.043 0.000 0.827 55 S CB 1.767 64.948 63.200 -0.032 0.000 1.130 55 S HN 1.650 nan 8.310 nan 0.000 0.467 56 G N 0.595 109.364 108.800 -0.051 0.000 2.756 56 G HA2 0.336 4.295 3.960 -0.002 0.000 0.678 56 G HA3 0.336 4.295 3.960 -0.002 0.000 0.678 56 G C -0.328 174.525 174.900 -0.078 0.000 1.349 56 G CA -0.141 44.917 45.100 -0.070 0.000 0.847 56 G HN 2.222 nan 8.290 nan 0.000 0.548 57 T N -2.701 111.788 114.554 -0.109 0.000 2.924 57 T HA 0.957 5.305 4.350 -0.002 0.000 0.291 57 T C 0.222 174.860 174.700 -0.103 0.000 1.045 57 T CA 0.079 62.124 62.100 -0.091 0.000 1.015 57 T CB 1.925 70.744 68.868 -0.083 0.000 1.103 57 T HN 2.334 nan 8.240 nan 0.000 0.496 58 V N -1.412 118.471 119.914 -0.051 0.000 3.130 58 V HA 0.846 4.965 4.120 -0.002 0.000 0.310 58 V C -1.734 174.379 176.094 0.031 0.000 1.158 58 V CA -1.086 61.206 62.300 -0.013 0.000 1.029 58 V CB 2.042 33.871 31.823 0.010 0.000 1.057 58 V HN 1.035 nan 8.190 nan 0.000 0.436 59 D N 1.965 122.424 120.400 0.099 0.000 2.453 59 D HA 0.393 5.032 4.640 -0.002 0.000 0.238 59 D C 0.125 176.523 176.300 0.163 0.000 1.088 59 D CA -0.172 53.913 54.000 0.141 0.000 0.854 59 D CB 1.639 42.554 40.800 0.192 0.000 1.076 59 D HN 0.837 nan 8.370 nan 0.000 0.533 60 Q N 2.093 121.949 119.800 0.094 0.000 2.182 60 Q HA 0.154 4.493 4.340 -0.002 0.000 0.270 60 Q C 0.756 176.794 176.000 0.063 0.000 0.861 60 Q CA -0.404 55.433 55.803 0.056 0.000 1.098 60 Q CB 0.358 29.106 28.738 0.017 0.000 1.188 60 Q HN 0.294 nan 8.270 nan 0.000 0.464 61 S N 0.568 116.329 115.700 0.102 0.000 2.423 61 S HA -0.230 4.238 4.470 -0.002 0.000 0.238 61 S C 0.995 175.642 174.600 0.077 0.000 1.028 61 S CA 1.645 59.899 58.200 0.090 0.000 1.000 61 S CB -0.281 62.982 63.200 0.105 0.000 0.797 61 S HN 0.519 nan 8.310 nan 0.000 0.487 62 D N 1.385 121.834 120.400 0.081 0.000 2.340 62 D HA 0.052 4.691 4.640 -0.002 0.000 0.220 62 D C 0.865 177.177 176.300 0.020 0.000 1.039 62 D CA 0.250 54.284 54.000 0.057 0.000 0.866 62 D CB -0.133 40.708 40.800 0.069 0.000 0.913 62 D HN 0.835 nan 8.370 nan 0.000 0.523 63 Q N 0.987 120.795 119.800 0.012 0.000 2.394 63 Q HA 0.201 4.540 4.340 -0.002 0.000 0.248 63 Q C 0.682 176.707 176.000 0.042 0.000 0.992 63 Q CA 0.033 55.846 55.803 0.017 0.000 0.888 63 Q CB 1.063 29.814 28.738 0.022 0.000 1.257 63 Q HN -0.084 nan 8.270 nan 0.000 0.462 64 S N 0.446 116.189 115.700 0.071 0.000 2.820 64 S HA 0.121 4.589 4.470 -0.002 0.000 0.265 64 S C 0.520 175.172 174.600 0.088 0.000 1.043 64 S CA -0.346 57.893 58.200 0.065 0.000 1.245 64 S CB -0.401 62.834 63.200 0.058 0.000 1.187 64 S HN 0.616 nan 8.310 nan 0.000 0.673 65 F N 2.725 122.664 119.950 -0.018 0.000 2.387 65 F HA 0.521 5.047 4.527 -0.002 0.000 0.294 65 F C 0.364 176.142 175.800 -0.037 0.000 1.093 65 F CA 0.015 58.003 58.000 -0.021 0.000 1.420 65 F CB 0.149 39.139 39.000 -0.016 0.000 1.086 65 F HN 0.078 nan 8.300 nan 0.000 0.531 66 L N 1.693 122.928 121.223 0.019 0.000 2.371 66 L HA 0.211 4.550 4.340 -0.002 0.000 0.272 66 L C -0.267 176.531 176.870 -0.119 0.000 1.124 66 L CA -0.909 53.888 54.840 -0.072 0.000 0.816 66 L CB 0.573 42.657 42.059 0.041 0.000 1.129 66 L HN 0.171 nan 8.230 nan 0.000 0.448 67 D N -0.090 120.215 120.400 -0.159 0.000 2.354 67 D HA 0.019 4.658 4.640 -0.002 0.000 0.247 67 D C 0.791 177.054 176.300 -0.061 0.000 1.138 67 D CA -0.572 53.356 54.000 -0.121 0.000 0.958 67 D CB 0.656 41.369 40.800 -0.144 0.000 1.144 67 D HN 0.634 nan 8.370 nan 0.000 0.458 68 D N 0.670 121.044 120.400 -0.044 0.000 2.158 68 D HA -0.264 4.375 4.640 -0.002 0.000 0.197 68 D C 0.756 177.051 176.300 -0.008 0.000 0.995 68 D CA 1.142 55.130 54.000 -0.020 0.000 0.846 68 D CB -0.292 40.497 40.800 -0.018 0.000 0.941 68 D HN 0.396 nan 8.370 nan 0.000 0.456 69 D N 0.794 121.183 120.400 -0.020 0.000 2.097 69 D HA -0.106 4.533 4.640 -0.002 0.000 0.195 69 D C 2.099 178.414 176.300 0.025 0.000 0.989 69 D CA 0.927 54.923 54.000 -0.006 0.000 0.827 69 D CB -0.049 40.737 40.800 -0.024 0.000 0.966 69 D HN 0.143 nan 8.370 nan 0.000 0.456 70 K N 0.650 121.054 120.400 0.008 0.000 2.097 70 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 70 K C 2.388 179.094 176.600 0.176 0.000 1.049 70 K CA 0.272 56.606 56.287 0.078 0.000 0.933 70 K CB -0.543 31.921 32.500 -0.061 0.000 0.717 70 K HN 0.276 nan 8.250 nan 0.000 0.442 71 I N 1.050 121.672 120.570 0.086 0.000 2.163 71 I HA -0.271 3.897 4.170 -0.002 0.000 0.243 71 I C 2.429 178.582 176.117 0.060 0.000 1.085 71 I CA 1.299 62.645 61.300 0.076 0.000 1.347 71 I CB -0.179 37.845 38.000 0.040 0.000 1.044 71 I HN 0.255 nan 8.210 nan 0.000 0.408 72 E N 0.588 120.815 120.200 0.046 0.000 2.118 72 E HA -0.229 4.119 4.350 -0.002 0.000 0.195 72 E C 2.130 178.749 176.600 0.031 0.000 0.992 72 E CA 1.156 57.573 56.400 0.029 0.000 0.804 72 E CB -0.069 29.642 29.700 0.019 0.000 0.741 72 E HN 0.521 nan 8.360 nan 0.000 0.458 73 A N -0.377 122.487 122.820 0.072 0.000 2.209 73 A HA 0.120 4.439 4.320 -0.002 0.000 0.212 73 A C 1.632 179.184 177.584 -0.053 0.000 1.158 73 A CA 1.098 53.173 52.037 0.062 0.000 0.742 73 A CB -0.254 18.858 19.000 0.186 0.000 0.790 73 A HN 0.410 nan 8.150 nan 0.000 0.472 74 G N -2.858 105.916 108.800 -0.044 0.000 2.148 74 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.203 74 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.203 74 G C -0.099 174.666 174.900 -0.225 0.000 0.993 74 G CA -0.016 44.999 45.100 -0.142 0.000 0.661 74 G HN 0.377 nan 8.290 nan 0.000 0.518 75 Y N -0.362 119.933 120.300 -0.009 0.000 2.336 75 Y HA 0.536 5.084 4.550 -0.002 0.000 0.331 75 Y C 0.821 176.719 175.900 -0.002 0.000 1.211 75 Y CA -0.343 57.754 58.100 -0.005 0.000 1.346 75 Y CB 1.570 40.029 38.460 -0.002 0.000 1.271 75 Y HN 0.092 nan 8.280 nan 0.000 0.538 76 V N 4.163 124.167 119.914 0.150 0.000 2.841 76 V HA 0.309 4.428 4.120 -0.002 0.000 0.310 76 V C -0.698 175.433 176.094 0.061 0.000 1.090 76 V CA -1.175 61.169 62.300 0.074 0.000 0.930 76 V CB 2.251 34.084 31.823 0.017 0.000 1.014 76 V HN 0.524 nan 8.190 nan 0.000 0.425 77 L N 3.730 124.966 121.223 0.022 0.000 2.270 77 L HA 0.255 4.594 4.340 -0.002 0.000 0.286 77 L C 1.759 178.583 176.870 -0.076 0.000 1.059 77 L CA -0.204 54.623 54.840 -0.020 0.000 0.839 77 L CB 1.425 43.469 42.059 -0.025 0.000 1.221 77 L HN 0.995 nan 8.230 nan 0.000 0.431 78 T N -2.890 111.627 114.554 -0.062 0.000 2.897 78 T HA -0.228 4.120 4.350 -0.002 0.000 0.271 78 T C 1.833 176.440 174.700 -0.154 0.000 1.084 78 T CA 1.293 63.347 62.100 -0.077 0.000 1.123 78 T CB -0.550 68.295 68.868 -0.039 0.000 0.865 78 T HN 0.833 nan 8.240 nan 0.000 0.496 79 C N 1.666 120.846 119.300 -0.201 0.000 2.432 79 C HA 0.281 4.739 4.460 -0.002 0.000 0.282 79 C C 1.897 176.449 174.990 -0.729 0.000 1.388 79 C CA 0.047 58.865 59.018 -0.332 0.000 1.777 79 C CB -1.593 26.003 27.740 -0.240 0.000 1.882 79 C HN 0.602 nan 8.230 nan 0.000 0.520 80 V N -1.951 117.562 119.914 -0.668 0.000 3.017 80 V HA 0.705 4.824 4.120 -0.002 0.000 0.354 80 V C 0.395 176.176 176.094 -0.522 0.000 1.389 80 V CA 0.181 61.839 62.300 -1.070 0.000 1.163 80 V CB -1.062 30.425 31.823 -0.560 0.000 1.178 80 V HN 0.599 nan 8.190 nan 0.000 0.547 81 A N 0.292 122.935 122.820 -0.295 0.000 2.288 81 A HA 0.859 5.178 4.320 -0.002 0.000 0.320 81 A C -1.159 176.417 177.584 -0.014 0.000 1.217 81 A CA -0.438 51.545 52.037 -0.089 0.000 0.840 81 A CB 0.655 19.629 19.000 -0.043 0.000 1.179 81 A HN 0.418 nan 8.150 nan 0.000 0.504 82 Y N 3.047 123.466 120.300 0.199 0.000 2.342 82 Y HA 0.464 5.013 4.550 -0.002 0.000 0.334 82 Y C -2.031 173.899 175.900 0.050 0.000 1.067 82 Y CA -2.497 55.684 58.100 0.134 0.000 1.128 82 Y CB 1.372 39.886 38.460 0.089 0.000 1.200 82 Y HN 0.486 nan 8.280 nan 0.000 0.464 83 P HA 0.128 nan 4.420 nan 0.000 0.278 83 P C 0.295 177.456 177.300 -0.231 0.000 1.238 83 P CA -0.300 62.781 63.100 -0.032 0.000 0.794 83 P CB 1.127 32.812 31.700 -0.024 0.000 0.955 84 T N -2.588 111.701 114.554 -0.443 0.000 3.040 84 T HA 0.344 4.692 4.350 -0.002 0.000 0.266 84 T C 0.444 174.627 174.700 -0.862 0.000 1.005 84 T CA -0.061 61.749 62.100 -0.483 0.000 0.906 84 T CB -0.395 68.376 68.868 -0.160 0.000 1.082 84 T HN 0.615 nan 8.240 nan 0.000 0.531 85 S N -0.294 114.668 115.700 -1.231 0.000 2.655 85 S HA 0.474 4.942 4.470 -0.002 0.000 0.266 85 S C -2.211 172.046 174.600 -0.571 0.000 1.149 85 S CA -0.993 56.693 58.200 -0.855 0.000 0.818 85 S CB 0.606 63.630 63.200 -0.293 0.000 1.130 85 S HN -0.011 nan 8.310 nan 0.000 0.476 86 D N 0.350 120.708 120.400 -0.070 0.000 2.414 86 D HA 0.593 5.232 4.640 -0.002 0.000 0.242 86 D C -0.525 175.758 176.300 -0.029 0.000 1.129 86 D CA 0.316 54.353 54.000 0.062 0.000 0.885 86 D CB 1.169 42.031 40.800 0.103 0.000 1.198 86 D HN 0.517 nan 8.370 nan 0.000 0.437 87 V N 2.031 121.940 119.914 -0.007 0.000 2.925 87 V HA 0.419 4.538 4.120 -0.002 0.000 0.311 87 V C -0.417 175.670 176.094 -0.011 0.000 1.104 87 V CA -0.855 61.429 62.300 -0.027 0.000 0.954 87 V CB 2.501 34.298 31.823 -0.042 0.000 1.022 87 V HN 0.233 nan 8.190 nan 0.000 0.427 88 V N 5.001 124.900 119.914 -0.024 0.000 2.444 88 V HA 0.620 4.739 4.120 -0.002 0.000 0.294 88 V C -0.510 175.563 176.094 -0.035 0.000 1.022 88 V CA -0.418 61.867 62.300 -0.026 0.000 0.850 88 V CB 1.605 33.412 31.823 -0.027 0.000 0.992 88 V HN 0.723 nan 8.190 nan 0.000 0.426 89 I N 3.548 124.099 120.570 -0.031 0.000 2.686 89 I HA 0.503 4.672 4.170 -0.002 0.000 0.295 89 I C -0.557 175.545 176.117 -0.026 0.000 1.114 89 I CA -0.418 60.861 61.300 -0.035 0.000 1.038 89 I CB 2.466 40.450 38.000 -0.027 0.000 1.238 89 I HN 0.632 nan 8.210 nan 0.000 0.420 90 Q N 5.126 124.908 119.800 -0.029 0.000 2.274 90 Q HA 0.358 4.697 4.340 -0.002 0.000 0.256 90 Q C -0.295 175.725 176.000 0.033 0.000 0.927 90 Q CA -0.592 55.208 55.803 -0.004 0.000 0.939 90 Q CB 1.535 30.264 28.738 -0.014 0.000 1.201 90 Q HN 0.709 nan 8.270 nan 0.000 0.426 91 T N -1.646 112.962 114.554 0.089 0.000 2.897 91 T HA 0.272 4.621 4.350 -0.002 0.000 0.278 91 T C -0.120 174.724 174.700 0.240 0.000 0.981 91 T CA -0.623 61.555 62.100 0.129 0.000 0.973 91 T CB 0.491 69.466 68.868 0.178 0.000 1.092 91 T HN 0.839 nan 8.240 nan 0.000 0.543 92 H N -0.967 118.133 119.070 0.050 0.000 2.770 92 H HA -0.072 4.482 4.556 -0.002 0.000 0.309 92 H C 0.247 175.617 175.328 0.070 0.000 1.206 92 H CA 0.585 56.666 56.048 0.054 0.000 1.147 92 H CB -1.489 28.298 29.762 0.042 0.000 1.422 92 H HN 0.424 nan 8.280 nan 0.000 0.420 93 K N 0.458 120.953 120.400 0.158 0.000 2.397 93 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 93 K C 1.707 178.406 176.600 0.164 0.000 1.022 93 K CA 0.508 56.908 56.287 0.190 0.000 1.141 93 K CB 0.457 33.114 32.500 0.262 0.000 0.857 93 K HN 0.687 nan 8.250 nan 0.000 0.514 94 E N 1.882 122.157 120.200 0.124 0.000 2.171 94 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 94 E C 1.321 178.021 176.600 0.167 0.000 0.997 94 E CA 1.273 57.744 56.400 0.119 0.000 0.810 94 E CB 0.208 29.974 29.700 0.110 0.000 0.738 94 E HN 0.291 nan 8.360 nan 0.000 0.467 95 E N 0.075 120.367 120.200 0.154 0.000 2.118 95 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 95 E C 1.426 178.100 176.600 0.122 0.000 0.992 95 E CA 1.393 57.889 56.400 0.161 0.000 0.804 95 E CB -0.010 29.759 29.700 0.116 0.000 0.741 95 E HN 0.405 nan 8.360 nan 0.000 0.458 96 D N 0.308 120.749 120.400 0.069 0.000 2.309 96 D HA -0.120 4.519 4.640 -0.002 0.000 0.212 96 D C 1.681 177.855 176.300 -0.210 0.000 0.968 96 D CA 0.519 54.515 54.000 -0.007 0.000 0.882 96 D CB -0.119 40.751 40.800 0.116 0.000 0.918 96 D HN 0.231 nan 8.370 nan 0.000 0.503 97 L N -0.800 120.243 121.223 -0.300 0.000 2.552 97 L HA 0.007 4.346 4.340 -0.002 0.000 0.227 97 L C 0.001 176.318 176.870 -0.922 0.000 1.146 97 L CA 0.623 55.073 54.840 -0.649 0.000 0.858 97 L CB -0.127 41.529 42.059 -0.671 0.000 0.969 97 L HN 0.031 nan 8.230 nan 0.000 0.451 98 Y N 0.000 120.281 120.300 -0.032 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 98 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758