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 3p63_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLINP TGXXNKTIEV PDDQYILDAA EEAGIDLPYS CRAGACSTCA DATA SEQUENCE GKLISGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDCVIE THKEEEL 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 0.000 177.298 177.584 -0.477 0.000 1.274 1 A CA 0.000 51.801 52.037 -0.393 0.000 0.836 1 A CB 0.000 18.749 19.000 -0.419 0.000 0.831 2 T N 2.573 116.844 114.554 -0.471 0.000 2.807 2 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 2 T C -0.847 173.608 174.700 -0.408 0.000 0.993 2 T CA 0.008 61.904 62.100 -0.340 0.000 0.970 2 T CB 0.545 69.322 68.868 -0.152 0.000 0.950 2 T HN 0.427 nan 8.240 nan 0.000 0.441 3 Y N 1.220 121.531 120.300 0.018 0.000 2.468 3 Y HA 0.472 5.021 4.550 -0.000 0.000 0.342 3 Y C 0.709 176.622 175.900 0.022 0.000 1.021 3 Y CA -1.463 56.649 58.100 0.020 0.000 1.079 3 Y CB 1.389 39.866 38.460 0.027 0.000 1.226 3 Y HN 0.185 nan 8.280 nan 0.000 0.460 4 K N 2.129 122.652 120.400 0.205 0.000 2.205 4 K HA 0.479 4.798 4.320 -0.000 0.000 0.279 4 K C -1.097 175.566 176.600 0.105 0.000 1.027 4 K CA -0.438 55.919 56.287 0.117 0.000 0.932 4 K CB 1.662 34.212 32.500 0.083 0.000 1.032 4 K HN 0.380 nan 8.250 nan 0.000 0.466 5 V N 2.471 122.433 119.914 0.079 0.000 2.483 5 V HA 0.198 4.317 4.120 -0.000 0.000 0.297 5 V C -0.248 175.874 176.094 0.046 0.000 1.027 5 V CA -0.809 61.528 62.300 0.062 0.000 0.855 5 V CB 1.995 33.859 31.823 0.069 0.000 0.995 5 V HN 0.693 nan 8.190 nan 0.000 0.424 6 T N 6.750 121.325 114.554 0.036 0.000 2.749 6 T HA 0.588 4.937 4.350 -0.000 0.000 0.287 6 T C -0.254 174.465 174.700 0.031 0.000 0.970 6 T CA -0.161 61.958 62.100 0.031 0.000 0.980 6 T CB 0.437 69.320 68.868 0.024 0.000 0.924 6 T HN 0.364 nan 8.240 nan 0.000 0.456 7 L N 4.833 126.078 121.223 0.036 0.000 2.262 7 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 7 L C -0.058 176.839 176.870 0.045 0.000 1.035 7 L CA -0.680 54.185 54.840 0.043 0.000 0.820 7 L CB 0.966 43.054 42.059 0.050 0.000 1.204 7 L HN 0.554 nan 8.230 nan 0.000 0.424 8 I N 4.334 124.931 120.570 0.044 0.000 2.278 8 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 8 I C 0.062 176.217 176.117 0.062 0.000 1.121 8 I CA -0.132 61.192 61.300 0.041 0.000 1.267 8 I CB 0.010 38.027 38.000 0.028 0.000 1.447 8 I HN 0.620 nan 8.210 nan 0.000 0.509 9 N N 8.399 127.134 118.700 0.058 0.000 2.447 9 N HA 0.350 5.090 4.740 -0.000 0.000 0.271 9 N C -1.499 173.993 175.510 -0.030 0.000 1.226 9 N CA -1.726 51.361 53.050 0.061 0.000 0.980 9 N CB 0.290 38.823 38.487 0.077 0.000 1.206 9 N HN 0.221 nan 8.380 nan 0.000 0.558 10 P HA -0.082 nan 4.420 nan 0.000 0.221 10 P C 0.988 178.236 177.300 -0.087 0.000 1.150 10 P CA 1.458 64.467 63.100 -0.151 0.000 0.800 10 P CB -0.068 31.467 31.700 -0.275 0.000 0.787 11 T N -4.007 110.505 114.554 -0.070 0.000 2.995 11 T HA 0.320 4.670 4.350 -0.000 0.000 0.269 11 T C 1.064 175.755 174.700 -0.015 0.000 1.091 11 T CA 0.769 62.849 62.100 -0.033 0.000 1.128 11 T CB -0.449 68.409 68.868 -0.017 0.000 0.891 11 T HN 0.318 nan 8.240 nan 0.000 0.492 16 K N 0.963 121.380 120.400 0.029 0.000 2.498 16 K HA 0.579 4.898 4.320 -0.000 0.000 0.254 16 K C -1.317 175.302 176.600 0.031 0.000 0.933 16 K CA -0.837 55.467 56.287 0.028 0.000 0.806 16 K CB 2.450 34.968 32.500 0.031 0.000 1.301 16 K HN 0.647 nan 8.250 nan 0.000 0.432 17 T N 3.471 118.042 114.554 0.029 0.000 2.771 17 T HA 0.511 4.860 4.350 -0.000 0.000 0.281 17 T C 0.132 174.852 174.700 0.033 0.000 0.982 17 T CA -0.666 61.453 62.100 0.032 0.000 0.978 17 T CB 0.331 69.217 68.868 0.029 0.000 0.930 17 T HN 0.479 nan 8.240 nan 0.000 0.447 18 I N -0.352 120.241 120.570 0.039 0.000 2.846 18 I HA 0.672 4.842 4.170 -0.000 0.000 0.307 18 I C -0.520 175.623 176.117 0.045 0.000 1.053 18 I CA -1.229 60.093 61.300 0.038 0.000 1.050 18 I CB 2.226 40.249 38.000 0.038 0.000 1.239 18 I HN 0.413 nan 8.210 nan 0.000 0.439 19 E N 3.239 123.461 120.200 0.036 0.000 2.115 19 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 19 E C -1.233 175.390 176.600 0.039 0.000 0.987 19 E CA -0.692 55.730 56.400 0.036 0.000 0.797 19 E CB 2.405 32.114 29.700 0.015 0.000 1.086 19 E HN 0.394 nan 8.360 nan 0.000 0.397 20 V N 5.240 125.192 119.914 0.063 0.000 2.444 20 V HA 0.275 4.395 4.120 -0.000 0.000 0.294 20 V C -2.276 173.857 176.094 0.064 0.000 1.022 20 V CA -2.363 59.982 62.300 0.075 0.000 0.850 20 V CB 1.460 33.351 31.823 0.114 0.000 0.992 20 V HN 0.551 nan 8.190 nan 0.000 0.426 21 P HA 0.092 nan 4.420 nan 0.000 0.269 21 P C 0.277 177.603 177.300 0.043 0.000 1.209 21 P CA -0.091 63.001 63.100 -0.014 0.000 0.776 21 P CB 0.555 32.242 31.700 -0.022 0.000 0.876 22 D N 0.966 121.370 120.400 0.007 0.000 2.378 22 D HA -0.167 4.472 4.640 -0.000 0.000 0.222 22 D C 0.558 176.816 176.300 -0.070 0.000 0.980 22 D CA 0.787 54.838 54.000 0.085 0.000 0.907 22 D CB -0.771 40.095 40.800 0.110 0.000 0.899 22 D HN 0.356 nan 8.370 nan 0.000 0.527 23 D N -1.012 119.331 120.400 -0.094 0.000 2.328 23 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 23 D C 0.311 176.593 176.300 -0.030 0.000 1.066 23 D CA -0.097 53.789 54.000 -0.188 0.000 0.861 23 D CB -0.183 40.539 40.800 -0.130 0.000 0.912 23 D HN 0.319 nan 8.370 nan 0.000 0.521 24 Q N -0.560 119.346 119.800 0.177 0.000 2.394 24 Q HA 0.314 4.654 4.340 -0.000 0.000 0.273 24 Q C -1.373 174.762 176.000 0.225 0.000 1.089 24 Q CA -0.976 54.925 55.803 0.164 0.000 0.812 24 Q CB 1.366 30.149 28.738 0.075 0.000 1.353 24 Q HN 0.001 nan 8.270 nan 0.000 0.438 25 Y N 2.386 122.714 120.300 0.046 0.000 2.319 25 Y HA 0.120 4.669 4.550 -0.000 0.000 0.328 25 Y C 1.392 177.264 175.900 -0.048 0.000 1.133 25 Y CA -0.264 57.752 58.100 -0.140 0.000 1.265 25 Y CB 0.443 38.771 38.460 -0.220 0.000 1.218 25 Y HN 0.684 nan 8.280 nan 0.000 0.508 26 I N 1.579 122.226 120.570 0.128 0.000 2.151 26 I HA -0.365 3.804 4.170 -0.000 0.000 0.243 26 I C 2.204 178.346 176.117 0.043 0.000 1.080 26 I CA 1.440 62.784 61.300 0.073 0.000 1.339 26 I CB -0.231 37.797 38.000 0.046 0.000 1.039 26 I HN 0.608 nan 8.210 nan 0.000 0.409 27 L N 0.970 122.199 121.223 0.011 0.000 2.012 27 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 27 L C 1.935 178.795 176.870 -0.015 0.000 1.073 27 L CA 2.065 56.892 54.840 -0.022 0.000 0.748 27 L CB -0.815 41.199 42.059 -0.075 0.000 0.891 27 L HN 0.208 nan 8.230 nan 0.000 0.431 28 D N -0.262 120.152 120.400 0.024 0.000 2.218 28 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 28 D C 2.102 178.411 176.300 0.016 0.000 0.976 28 D CA 1.366 55.376 54.000 0.016 0.000 0.853 28 D CB -0.151 40.687 40.800 0.063 0.000 0.939 28 D HN 0.534 nan 8.370 nan 0.000 0.481 29 A N 0.620 123.461 122.820 0.035 0.000 1.975 29 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 29 A C 2.253 179.852 177.584 0.026 0.000 1.170 29 A CA 1.236 53.294 52.037 0.033 0.000 0.656 29 A CB -0.372 18.659 19.000 0.051 0.000 0.821 29 A HN 0.194 nan 8.150 nan 0.000 0.449 30 A N 0.117 122.952 122.820 0.024 0.000 1.933 30 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 30 A C 1.896 179.490 177.584 0.018 0.000 1.175 30 A CA 1.662 53.714 52.037 0.024 0.000 0.628 30 A CB -0.472 18.542 19.000 0.024 0.000 0.814 30 A HN 0.603 nan 8.150 nan 0.000 0.444 31 E N -0.335 119.866 120.200 0.002 0.000 2.031 31 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 31 E C 1.970 178.571 176.600 0.002 0.000 0.994 31 E CA 1.276 57.672 56.400 -0.006 0.000 0.800 31 E CB -0.192 29.479 29.700 -0.048 0.000 0.752 31 E HN 0.678 nan 8.360 nan 0.000 0.447 32 E N -0.221 119.979 120.200 0.001 0.000 2.267 32 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 32 E C 1.370 177.976 176.600 0.011 0.000 0.998 32 E CA 0.815 57.218 56.400 0.005 0.000 0.830 32 E CB 0.008 29.711 29.700 0.005 0.000 0.751 32 E HN 0.166 nan 8.360 nan 0.000 0.491 33 A N -0.349 122.480 122.820 0.015 0.000 2.387 33 A HA 0.369 4.689 4.320 -0.000 0.000 0.234 33 A C 1.484 179.081 177.584 0.022 0.000 1.253 33 A CA 0.616 52.664 52.037 0.018 0.000 0.894 33 A CB 0.133 19.146 19.000 0.021 0.000 0.963 33 A HN 0.275 nan 8.150 nan 0.000 0.508 34 G N -0.367 108.447 108.800 0.023 0.000 2.162 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 34 G C 0.142 175.063 174.900 0.036 0.000 0.976 34 G CA 0.327 45.443 45.100 0.027 0.000 0.655 34 G HN 0.508 nan 8.290 nan 0.000 0.533 35 I N 1.301 121.895 120.570 0.039 0.000 2.556 35 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 35 I C -0.272 175.884 176.117 0.064 0.000 1.114 35 I CA -0.081 61.250 61.300 0.052 0.000 1.418 35 I CB 0.637 38.668 38.000 0.052 0.000 1.394 35 I HN 0.022 nan 8.210 nan 0.000 0.552 36 D N 7.754 128.203 120.400 0.081 0.000 2.500 36 D HA 0.394 5.033 4.640 -0.000 0.000 0.219 36 D C -0.386 175.989 176.300 0.124 0.000 1.137 36 D CA -0.165 53.896 54.000 0.101 0.000 0.946 36 D CB 0.424 41.278 40.800 0.090 0.000 1.022 36 D HN 0.277 nan 8.370 nan 0.000 0.518 37 L N 2.538 123.819 121.223 0.097 0.000 2.399 37 L HA 0.512 4.851 4.340 -0.000 0.000 0.265 37 L C -1.797 175.100 176.870 0.046 0.000 1.089 37 L CA -2.018 52.828 54.840 0.011 0.000 0.802 37 L CB 0.638 42.677 42.059 -0.034 0.000 1.180 37 L HN 0.155 nan 8.230 nan 0.000 0.454 38 P HA 0.227 nan 4.420 nan 0.000 0.278 38 P C -1.713 175.610 177.300 0.037 0.000 1.238 38 P CA -0.049 63.000 63.100 -0.085 0.000 0.794 38 P CB 0.731 32.329 31.700 -0.169 0.000 0.955 39 Y N -1.823 118.421 120.300 -0.094 0.000 2.597 39 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 39 Y C 0.283 176.133 175.900 -0.082 0.000 1.097 39 Y CA -0.908 57.136 58.100 -0.094 0.000 1.037 39 Y CB 0.777 39.191 38.460 -0.077 0.000 1.305 39 Y HN 0.359 nan 8.280 nan 0.000 0.463 40 S N 0.017 115.739 115.700 0.035 0.000 3.600 40 S HA -0.016 4.454 4.470 -0.000 0.000 0.179 40 S C 1.601 176.236 174.600 0.057 0.000 0.816 40 S CA 0.609 58.797 58.200 -0.020 0.000 0.916 40 S CB -0.601 62.551 63.200 -0.080 0.000 1.164 40 S HN 1.211 nan 8.310 nan 0.000 0.709 41 C N 2.841 122.146 119.300 0.008 0.000 2.448 41 C HA 0.475 4.934 4.460 -0.000 0.000 0.280 41 C C 1.313 176.312 174.990 0.015 0.000 1.398 41 C CA 0.402 59.425 59.018 0.008 0.000 1.774 41 C CB -1.797 25.931 27.740 -0.020 0.000 1.888 41 C HN 0.768 nan 8.230 nan 0.000 0.519 42 R N -0.168 120.339 120.500 0.011 0.000 3.502 42 R HA -0.218 4.122 4.340 -0.000 0.000 0.266 42 R C 0.640 176.889 176.300 -0.085 0.000 1.077 42 R CA 0.591 56.663 56.100 -0.047 0.000 0.718 42 R CB -1.960 28.308 30.300 -0.052 0.000 1.120 42 R HN 0.889 nan 8.270 nan 0.000 0.457 43 A N -1.305 121.464 122.820 -0.084 0.000 2.733 43 A HA 0.488 4.808 4.320 -0.000 0.000 0.232 43 A C 1.187 178.723 177.584 -0.079 0.000 1.251 43 A CA 0.740 52.732 52.037 -0.076 0.000 1.015 43 A CB 0.979 19.963 19.000 -0.026 0.000 1.291 43 A HN 0.896 nan 8.150 nan 0.000 0.595 44 G N -1.192 107.555 108.800 -0.087 0.000 2.132 44 G HA2 0.139 4.099 3.960 -0.000 0.000 0.228 44 G HA3 0.139 4.099 3.960 -0.000 0.000 0.228 44 G C 0.709 175.631 174.900 0.036 0.000 1.000 44 G CA 0.731 45.801 45.100 -0.050 0.000 0.693 44 G HN 1.746 nan 8.290 nan 0.000 0.515 45 A N -1.459 121.386 122.820 0.042 0.000 2.600 45 A HA 0.638 4.958 4.320 -0.000 0.000 0.252 45 A C 1.366 179.026 177.584 0.128 0.000 1.200 45 A CA 1.476 53.602 52.037 0.148 0.000 0.981 45 A CB -0.320 18.741 19.000 0.102 0.000 1.207 45 A HN 1.924 nan 8.150 nan 0.000 0.577 46 C N -1.696 117.516 119.300 -0.147 0.000 2.924 46 C HA 0.871 5.331 4.460 -0.000 0.000 0.399 46 C C 1.405 175.873 174.990 -0.869 0.000 1.795 46 C CA 0.341 59.064 59.018 -0.493 0.000 1.685 46 C CB 1.254 28.835 27.740 -0.265 0.000 2.218 46 C HN 0.683 nan 8.230 nan 0.000 0.474 47 S N -1.751 113.442 115.700 -0.846 0.000 2.780 47 S HA 0.111 4.581 4.470 -0.000 0.000 0.248 47 S C 0.811 175.223 174.600 -0.313 0.000 1.036 47 S CA 0.564 58.377 58.200 -0.644 0.000 1.061 47 S CB -0.723 62.037 63.200 -0.733 0.000 1.037 47 S HN 0.893 nan 8.310 nan 0.000 0.584 48 T N 1.442 115.843 114.554 -0.254 0.000 2.929 48 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 48 T C 1.794 176.418 174.700 -0.127 0.000 1.085 48 T CA 1.277 63.280 62.100 -0.162 0.000 1.125 48 T CB -0.862 67.923 68.868 -0.139 0.000 0.874 48 T HN 0.871 nan 8.240 nan 0.000 0.494 49 C N 1.359 120.588 119.300 -0.118 0.000 2.780 49 C HA 0.804 5.263 4.460 -0.000 0.000 0.287 49 C C 1.220 176.158 174.990 -0.085 0.000 1.288 49 C CA -1.662 57.300 59.018 -0.094 0.000 1.713 49 C CB -1.692 26.008 27.740 -0.067 0.000 1.955 49 C HN 0.474 nan 8.230 nan 0.000 0.613 50 A N 1.197 123.972 122.820 -0.076 0.000 2.540 50 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 50 A C 0.753 178.350 177.584 0.022 0.000 1.061 50 A CA 1.060 53.088 52.037 -0.015 0.000 0.758 50 A CB -0.324 18.670 19.000 -0.010 0.000 0.991 50 A HN 1.085 nan 8.150 nan 0.000 0.502 51 G N 0.595 109.429 108.800 0.058 0.000 2.816 51 G HA2 0.596 4.556 3.960 -0.000 0.000 0.288 51 G HA3 0.596 4.556 3.960 -0.000 0.000 0.288 51 G C -0.858 174.099 174.900 0.095 0.000 1.334 51 G CA -0.704 44.433 45.100 0.062 0.000 0.978 51 G HN 0.822 nan 8.290 nan 0.000 0.493 52 K N 0.355 120.777 120.400 0.036 0.000 2.426 52 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 52 K C -0.747 175.812 176.600 -0.069 0.000 0.936 52 K CA -0.691 55.554 56.287 -0.071 0.000 0.801 52 K CB 1.730 34.148 32.500 -0.137 0.000 1.139 52 K HN 0.328 nan 8.250 nan 0.000 0.424 53 L N 6.636 127.806 121.223 -0.089 0.000 2.433 53 L HA 0.082 4.421 4.340 -0.000 0.000 0.275 53 L C 1.026 177.853 176.870 -0.072 0.000 1.128 53 L CA -0.347 54.455 54.840 -0.063 0.000 0.875 53 L CB 0.545 42.569 42.059 -0.059 0.000 1.171 53 L HN 0.822 nan 8.230 nan 0.000 0.463 54 I N 1.584 122.125 120.570 -0.048 0.000 2.584 54 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 54 I C 1.044 177.138 176.117 -0.038 0.000 1.145 54 I CA 0.972 62.246 61.300 -0.043 0.000 1.462 54 I CB -0.169 37.816 38.000 -0.025 0.000 1.102 54 I HN 0.661 nan 8.210 nan 0.000 0.433 55 S N -0.942 114.738 115.700 -0.034 0.000 2.633 55 S HA 0.529 4.999 4.470 -0.000 0.000 0.271 55 S C -0.278 174.301 174.600 -0.035 0.000 1.112 55 S CA 0.147 58.328 58.200 -0.032 0.000 0.828 55 S CB 0.987 64.173 63.200 -0.023 0.000 1.086 55 S HN 0.776 nan 8.310 nan 0.000 0.461 56 G N 1.135 109.910 108.800 -0.041 0.000 2.782 56 G HA2 0.289 4.249 3.960 -0.000 0.000 0.228 56 G HA3 0.289 4.249 3.960 -0.000 0.000 0.228 56 G C -0.145 174.717 174.900 -0.063 0.000 1.372 56 G CA 0.406 45.470 45.100 -0.061 0.000 0.862 56 G HN 2.438 nan 8.290 nan 0.000 0.547 57 T N -3.120 111.381 114.554 -0.088 0.000 2.903 57 T HA 0.899 5.249 4.350 -0.000 0.000 0.299 57 T C -0.045 174.619 174.700 -0.061 0.000 1.093 57 T CA 0.083 62.143 62.100 -0.066 0.000 1.002 57 T CB 1.832 70.663 68.868 -0.062 0.000 1.127 57 T HN 2.306 nan 8.240 nan 0.000 0.488 58 V N -1.183 118.722 119.914 -0.015 0.000 2.914 58 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 58 V C -1.174 174.955 176.094 0.058 0.000 1.084 58 V CA -1.001 61.316 62.300 0.028 0.000 0.963 58 V CB 1.906 33.750 31.823 0.036 0.000 1.025 58 V HN 1.017 nan 8.190 nan 0.000 0.432 59 D N 2.901 123.375 120.400 0.124 0.000 2.359 59 D HA 0.356 4.996 4.640 -0.000 0.000 0.230 59 D C 0.205 176.599 176.300 0.157 0.000 1.118 59 D CA -0.127 53.967 54.000 0.156 0.000 0.844 59 D CB 1.512 42.447 40.800 0.225 0.000 1.059 59 D HN 0.861 nan 8.370 nan 0.000 0.493 60 Q N 1.615 121.470 119.800 0.092 0.000 2.158 60 Q HA 0.176 4.516 4.340 -0.000 0.000 0.306 60 Q C 0.634 176.664 176.000 0.050 0.000 0.878 60 Q CA -0.494 55.337 55.803 0.046 0.000 1.136 60 Q CB 0.327 29.072 28.738 0.012 0.000 1.253 60 Q HN 0.277 nan 8.270 nan 0.000 0.441 61 S N -0.163 115.590 115.700 0.088 0.000 2.419 61 S HA -0.175 4.294 4.470 -0.000 0.000 0.233 61 S C 0.998 175.638 174.600 0.066 0.000 1.016 61 S CA 1.290 59.536 58.200 0.077 0.000 0.974 61 S CB -0.209 63.047 63.200 0.093 0.000 0.786 61 S HN 0.370 nan 8.310 nan 0.000 0.492 62 D N 1.808 122.252 120.400 0.074 0.000 2.350 62 D HA -0.002 4.637 4.640 -0.000 0.000 0.216 62 D C 0.973 177.274 176.300 0.001 0.000 0.968 62 D CA 0.750 54.777 54.000 0.046 0.000 0.894 62 D CB -0.418 40.414 40.800 0.054 0.000 0.909 62 D HN 0.833 nan 8.370 nan 0.000 0.520 63 Q N 0.278 120.075 119.800 -0.005 0.000 2.354 63 Q HA 0.323 4.663 4.340 -0.000 0.000 0.244 63 Q C 0.739 176.755 176.000 0.028 0.000 0.969 63 Q CA -0.012 55.789 55.803 -0.003 0.000 0.885 63 Q CB 1.478 30.216 28.738 0.001 0.000 1.241 63 Q HN -0.065 nan 8.270 nan 0.000 0.461 64 S N 1.335 117.066 115.700 0.052 0.000 2.818 64 S HA 0.056 4.526 4.470 -0.000 0.000 0.251 64 S C 1.264 175.903 174.600 0.065 0.000 1.083 64 S CA -0.033 58.196 58.200 0.049 0.000 0.871 64 S CB -0.683 62.542 63.200 0.042 0.000 0.831 64 S HN 0.572 nan 8.310 nan 0.000 0.470 65 F N 2.996 122.929 119.950 -0.027 0.000 2.250 65 F HA 0.311 4.837 4.527 -0.000 0.000 0.301 65 F C 0.499 176.281 175.800 -0.029 0.000 1.077 65 F CA 0.728 58.711 58.000 -0.029 0.000 1.348 65 F CB -0.098 38.881 39.000 -0.036 0.000 1.040 65 F HN 0.104 nan 8.300 nan 0.000 0.509 66 L N 1.689 122.990 121.223 0.129 0.000 2.349 66 L HA 0.173 4.512 4.340 -0.000 0.000 0.275 66 L C -0.249 176.599 176.870 -0.036 0.000 1.115 66 L CA -0.879 54.000 54.840 0.065 0.000 0.820 66 L CB 0.547 42.681 42.059 0.126 0.000 1.135 66 L HN 0.135 nan 8.230 nan 0.000 0.445 67 D N 0.280 120.637 120.400 -0.071 0.000 2.329 67 D HA 0.035 4.675 4.640 -0.000 0.000 0.246 67 D C 0.575 176.870 176.300 -0.008 0.000 1.111 67 D CA -0.567 53.397 54.000 -0.061 0.000 0.941 67 D CB 0.833 41.580 40.800 -0.088 0.000 1.169 67 D HN 0.367 nan 8.370 nan 0.000 0.441 68 D N 0.300 120.696 120.400 -0.007 0.000 2.268 68 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 68 D C 1.168 177.485 176.300 0.029 0.000 1.010 68 D CA 1.637 55.644 54.000 0.010 0.000 0.862 68 D CB -0.176 40.625 40.800 0.002 0.000 0.943 68 D HN 0.517 nan 8.370 nan 0.000 0.451 69 D N -0.121 120.295 120.400 0.026 0.000 2.178 69 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 69 D C 2.111 178.466 176.300 0.092 0.000 0.974 69 D CA 0.527 54.554 54.000 0.044 0.000 0.841 69 D CB -0.321 40.497 40.800 0.031 0.000 0.953 69 D HN 0.424 nan 8.370 nan 0.000 0.478 70 Q N -0.126 119.734 119.800 0.101 0.000 2.224 70 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 70 Q C 2.237 178.414 176.000 0.296 0.000 0.970 70 Q CA 0.548 56.479 55.803 0.213 0.000 0.865 70 Q CB 0.118 28.903 28.738 0.079 0.000 0.922 70 Q HN 0.355 nan 8.270 nan 0.000 0.445 71 I N 0.588 121.248 120.570 0.151 0.000 2.233 71 I HA -0.240 3.929 4.170 -0.000 0.000 0.243 71 I C 1.955 178.110 176.117 0.065 0.000 1.093 71 I CA 1.092 62.456 61.300 0.107 0.000 1.380 71 I CB -0.126 37.913 38.000 0.066 0.000 1.067 71 I HN 0.184 nan 8.210 nan 0.000 0.413 72 E N 0.962 121.195 120.200 0.055 0.000 2.097 72 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 72 E C 2.272 178.877 176.600 0.008 0.000 1.000 72 E CA 1.512 57.928 56.400 0.028 0.000 0.804 72 E CB -0.238 29.480 29.700 0.030 0.000 0.740 72 E HN 0.551 nan 8.360 nan 0.000 0.454 73 A N 0.022 122.858 122.820 0.025 0.000 1.855 73 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 73 A C 1.979 179.443 177.584 -0.199 0.000 1.191 73 A CA 1.737 53.749 52.037 -0.043 0.000 0.613 73 A CB -0.182 18.860 19.000 0.071 0.000 0.829 73 A HN 0.405 nan 8.150 nan 0.000 0.442 74 G N -3.538 105.100 108.800 -0.269 0.000 3.800 74 G HA2 0.105 4.065 3.960 -0.000 0.000 0.221 74 G HA3 0.105 4.065 3.960 -0.000 0.000 0.221 74 G C -0.253 174.484 174.900 -0.273 0.000 0.893 74 G CA -0.329 44.620 45.100 -0.253 0.000 0.986 74 G HN 0.255 nan 8.290 nan 0.000 0.719 75 Y N 0.136 120.445 120.300 0.015 0.000 2.397 75 Y HA 0.581 5.131 4.550 -0.000 0.000 0.335 75 Y C 0.695 176.603 175.900 0.014 0.000 1.213 75 Y CA -0.429 57.682 58.100 0.017 0.000 1.391 75 Y CB 1.493 39.971 38.460 0.030 0.000 1.293 75 Y HN 0.007 nan 8.280 nan 0.000 0.557 76 V N 3.642 123.655 119.914 0.165 0.000 2.932 76 V HA 0.293 4.413 4.120 -0.000 0.000 0.307 76 V C -0.877 175.247 176.094 0.050 0.000 1.147 76 V CA -1.164 61.182 62.300 0.076 0.000 0.951 76 V CB 2.378 34.219 31.823 0.031 0.000 1.031 76 V HN 0.528 nan 8.190 nan 0.000 0.426 77 L N 3.789 125.016 121.223 0.007 0.000 2.264 77 L HA 0.295 4.635 4.340 -0.000 0.000 0.287 77 L C 1.667 178.484 176.870 -0.089 0.000 1.039 77 L CA -0.235 54.580 54.840 -0.042 0.000 0.829 77 L CB 1.500 43.527 42.059 -0.052 0.000 1.211 77 L HN 0.969 nan 8.230 nan 0.000 0.427 78 T N -2.978 111.529 114.554 -0.079 0.000 2.929 78 T HA -0.182 4.167 4.350 -0.000 0.000 0.271 78 T C 1.758 176.366 174.700 -0.154 0.000 1.085 78 T CA 1.152 63.200 62.100 -0.086 0.000 1.125 78 T CB -0.476 68.358 68.868 -0.057 0.000 0.874 78 T HN 0.839 nan 8.240 nan 0.000 0.494 79 C N 1.534 120.712 119.300 -0.203 0.000 2.446 79 C HA 0.357 4.816 4.460 -0.000 0.000 0.279 79 C C 1.865 176.458 174.990 -0.663 0.000 1.366 79 C CA -0.002 58.841 59.018 -0.291 0.000 1.763 79 C CB -1.515 26.094 27.740 -0.219 0.000 1.929 79 C HN 0.577 nan 8.230 nan 0.000 0.509 80 V N -1.902 117.592 119.914 -0.700 0.000 2.838 80 V HA 0.764 4.883 4.120 -0.000 0.000 0.363 80 V C 0.164 175.884 176.094 -0.624 0.000 1.324 80 V CA 0.204 61.793 62.300 -1.184 0.000 1.220 80 V CB -0.884 30.507 31.823 -0.721 0.000 1.328 80 V HN 0.617 nan 8.190 nan 0.000 0.595 81 A N 0.418 123.026 122.820 -0.354 0.000 2.318 81 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 81 A C -1.185 176.399 177.584 -0.001 0.000 1.159 81 A CA -0.518 51.454 52.037 -0.108 0.000 0.799 81 A CB 0.845 19.813 19.000 -0.053 0.000 1.194 81 A HN 0.452 nan 8.150 nan 0.000 0.479 82 Y N 3.182 123.602 120.300 0.201 0.000 2.323 82 Y HA 0.450 4.999 4.550 -0.000 0.000 0.331 82 Y C -1.920 174.037 175.900 0.095 0.000 1.092 82 Y CA -2.466 55.730 58.100 0.160 0.000 1.150 82 Y CB 1.138 39.673 38.460 0.125 0.000 1.200 82 Y HN 0.487 nan 8.280 nan 0.000 0.472 83 P HA 0.073 nan 4.420 nan 0.000 0.275 83 P C 0.189 177.523 177.300 0.056 0.000 1.227 83 P CA -0.246 62.924 63.100 0.116 0.000 0.781 83 P CB 1.252 33.051 31.700 0.166 0.000 0.906 84 T N -1.789 112.667 114.554 -0.164 0.000 3.132 84 T HA 0.351 4.700 4.350 -0.000 0.000 0.274 84 T C 0.391 174.652 174.700 -0.731 0.000 1.011 84 T CA -0.205 61.736 62.100 -0.264 0.000 0.899 84 T CB -0.508 68.316 68.868 -0.073 0.000 1.089 84 T HN 0.638 nan 8.240 nan 0.000 0.543 85 S N -0.433 114.608 115.700 -1.098 0.000 2.656 85 S HA 0.398 4.867 4.470 -0.000 0.000 0.265 85 S C -2.260 171.983 174.600 -0.596 0.000 1.110 85 S CA -1.019 56.588 58.200 -0.989 0.000 0.821 85 S CB 0.505 63.485 63.200 -0.367 0.000 1.099 85 S HN 0.004 nan 8.310 nan 0.000 0.471 86 D N 1.312 121.592 120.400 -0.199 0.000 2.425 86 D HA 0.512 5.152 4.640 -0.000 0.000 0.247 86 D C 0.424 176.698 176.300 -0.044 0.000 1.147 86 D CA 0.299 54.296 54.000 -0.004 0.000 0.879 86 D CB 0.361 41.199 40.800 0.063 0.000 1.179 86 D HN 0.923 nan 8.370 nan 0.000 0.456 87 C N -0.202 119.090 119.300 -0.014 0.000 3.285 87 C HA 0.832 5.292 4.460 -0.000 0.000 0.320 87 C C -0.712 174.279 174.990 0.001 0.000 1.411 87 C CA -0.861 58.145 59.018 -0.020 0.000 1.429 87 C CB 1.120 28.835 27.740 -0.041 0.000 1.812 87 C HN 0.309 nan 8.230 nan 0.000 0.454 88 V N 1.330 121.241 119.914 -0.005 0.000 2.525 88 V HA 0.581 4.700 4.120 -0.000 0.000 0.299 88 V C -0.695 175.398 176.094 -0.002 0.000 1.034 88 V CA -0.122 62.179 62.300 0.001 0.000 0.863 88 V CB 1.348 33.170 31.823 -0.002 0.000 0.999 88 V HN 0.816 nan 8.190 nan 0.000 0.423 89 I N 3.570 124.145 120.570 0.008 0.000 2.468 89 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 89 I C 0.022 176.153 176.117 0.023 0.000 1.039 89 I CA -0.384 60.921 61.300 0.009 0.000 1.074 89 I CB 2.162 40.170 38.000 0.013 0.000 1.228 89 I HN 0.590 nan 8.210 nan 0.000 0.436 90 E N 5.062 125.274 120.200 0.021 0.000 2.223 90 E HA 0.221 4.571 4.350 -0.000 0.000 0.282 90 E C -0.043 176.598 176.600 0.069 0.000 1.046 90 E CA -0.155 56.271 56.400 0.044 0.000 0.857 90 E CB 1.230 30.950 29.700 0.033 0.000 1.055 90 E HN 0.610 nan 8.360 nan 0.000 0.409 91 T N -0.038 114.582 114.554 0.111 0.000 2.910 91 T HA 0.248 4.598 4.350 -0.000 0.000 0.279 91 T C -0.181 174.666 174.700 0.244 0.000 0.989 91 T CA -0.786 61.389 62.100 0.125 0.000 0.968 91 T CB 0.479 69.411 68.868 0.108 0.000 1.135 91 T HN 0.662 nan 8.240 nan 0.000 0.562 92 H N -0.557 118.526 119.070 0.022 0.000 2.702 92 H HA -0.062 4.494 4.556 -0.000 0.000 0.328 92 H C 0.292 175.633 175.328 0.022 0.000 1.111 92 H CA 0.506 56.562 56.048 0.014 0.000 1.109 92 H CB -1.356 28.411 29.762 0.008 0.000 1.606 92 H HN 0.467 nan 8.280 nan 0.000 0.399 93 K N 0.698 121.156 120.400 0.096 0.000 2.402 93 K HA 0.041 4.360 4.320 -0.000 0.000 0.204 93 K C 1.797 178.430 176.600 0.055 0.000 1.056 93 K CA 0.431 56.782 56.287 0.106 0.000 1.069 93 K CB 0.641 33.237 32.500 0.160 0.000 0.888 93 K HN 0.609 nan 8.250 nan 0.000 0.546 94 E N 2.404 122.609 120.200 0.007 0.000 2.068 94 E HA -0.299 4.050 4.350 -0.000 0.000 0.207 94 E C 1.652 178.235 176.600 -0.028 0.000 1.032 94 E CA 1.915 58.290 56.400 -0.042 0.000 0.839 94 E CB 0.022 29.684 29.700 -0.064 0.000 0.758 94 E HN 0.314 nan 8.360 nan 0.000 0.457 95 E N 0.329 120.529 120.200 -0.001 0.000 2.245 95 E HA -0.336 4.014 4.350 -0.000 0.000 0.217 95 E C 1.813 178.416 176.600 0.004 0.000 1.069 95 E CA 2.080 58.484 56.400 0.007 0.000 0.877 95 E CB -0.233 29.482 29.700 0.025 0.000 0.757 95 E HN 0.461 nan 8.360 nan 0.000 0.464 96 E N 0.027 120.235 120.200 0.015 0.000 2.208 96 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 96 E C 1.058 177.618 176.600 -0.068 0.000 0.988 96 E CA 0.341 56.752 56.400 0.019 0.000 0.828 96 E CB 0.062 29.837 29.700 0.124 0.000 0.763 96 E HN 0.330 nan 8.360 nan 0.000 0.478 97 L N 0.000 121.144 121.223 -0.131 0.000 2.949 97 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 97 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 97 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502