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 1ewy_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA 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 0.000 177.411 177.584 -0.288 0.000 1.274 1 A CA 0.000 51.872 52.037 -0.274 0.000 0.836 1 A CB 0.000 18.646 19.000 -0.589 0.000 0.831 2 T N 1.155 115.390 114.554 -0.531 0.000 3.262 2 T HA 0.521 4.871 4.350 -0.001 0.000 0.336 2 T C -1.350 173.185 174.700 -0.275 0.000 0.911 2 T CA 0.016 61.963 62.100 -0.255 0.000 1.154 2 T CB -0.422 68.359 68.868 -0.144 0.000 1.007 2 T HN 0.453 nan 8.240 nan 0.000 0.488 3 F N 2.523 122.477 119.950 0.006 0.000 2.377 3 F HA 0.484 5.011 4.527 -0.000 0.000 0.328 3 F C 1.113 176.927 175.800 0.022 0.000 1.094 3 F CA -1.363 56.645 58.000 0.014 0.000 1.093 3 F CB 1.059 40.070 39.000 0.018 0.000 1.214 3 F HN 0.207 nan 8.300 nan 0.000 0.518 4 K N 0.928 121.448 120.400 0.200 0.000 2.322 4 K HA 0.467 4.787 4.320 -0.001 0.000 0.283 4 K C -1.093 175.583 176.600 0.128 0.000 1.042 4 K CA -0.390 55.976 56.287 0.130 0.000 0.958 4 K CB 1.169 33.725 32.500 0.093 0.000 0.984 4 K HN 0.405 nan 8.250 nan 0.000 0.473 5 V N 3.645 123.622 119.914 0.105 0.000 2.289 5 V HA 0.060 4.179 4.120 -0.001 0.000 0.272 5 V C -0.461 175.669 176.094 0.060 0.000 1.026 5 V CA -0.757 61.591 62.300 0.080 0.000 0.807 5 V CB 1.170 33.044 31.823 0.085 0.000 1.044 5 V HN 0.837 nan 8.190 nan 0.000 0.443 6 T N 5.915 120.495 114.554 0.043 0.000 2.750 6 T HA 0.351 4.701 4.350 -0.001 0.000 0.286 6 T C 0.189 174.889 174.700 -0.000 0.000 0.911 6 T CA -0.163 61.950 62.100 0.023 0.000 1.130 6 T CB -0.051 68.826 68.868 0.014 0.000 0.873 6 T HN 0.324 nan 8.240 nan 0.000 0.536 7 L N 5.085 126.297 121.223 -0.019 0.000 2.433 7 L HA 0.281 4.620 4.340 -0.001 0.000 0.275 7 L C 0.178 177.020 176.870 -0.047 0.000 1.128 7 L CA -0.510 54.307 54.840 -0.038 0.000 0.875 7 L CB -0.079 41.928 42.059 -0.086 0.000 1.171 7 L HN 0.437 nan 8.230 nan 0.000 0.463 8 I N 3.296 123.849 120.570 -0.029 0.000 2.525 8 I HA 0.369 4.538 4.170 -0.001 0.000 0.301 8 I C -0.018 176.103 176.117 0.007 0.000 0.992 8 I CA -0.396 60.886 61.300 -0.031 0.000 1.162 8 I CB 1.601 39.586 38.000 -0.025 0.000 1.332 8 I HN 0.572 nan 8.210 nan 0.000 0.458 9 N N 3.973 122.681 118.700 0.014 0.000 2.346 9 N HA 0.092 4.831 4.740 -0.001 0.000 0.289 9 N C -0.793 174.744 175.510 0.045 0.000 1.027 9 N CA -0.272 52.819 53.050 0.068 0.000 0.864 9 N CB 2.267 40.823 38.487 0.114 0.000 1.370 9 N HN 0.647 nan 8.380 nan 0.000 0.481 10 E N 3.611 123.845 120.200 0.057 0.000 1.856 10 E HA 0.417 4.766 4.350 -0.001 0.000 0.263 10 E C -0.472 176.145 176.600 0.029 0.000 1.137 10 E CA -0.060 56.361 56.400 0.036 0.000 1.007 10 E CB -0.188 29.536 29.700 0.039 0.000 1.117 10 E HN 0.700 nan 8.360 nan 0.000 0.438 11 A N 4.060 126.891 122.820 0.020 0.000 3.367 11 A HA -0.081 4.238 4.320 -0.001 0.000 0.109 11 A C 0.917 178.506 177.584 0.009 0.000 1.346 11 A CA 0.070 52.112 52.037 0.008 0.000 1.555 11 A CB -0.186 18.811 19.000 -0.005 0.000 1.386 11 A HN 0.440 nan 8.150 nan 0.000 0.615 12 E N 0.942 121.153 120.200 0.018 0.000 2.409 12 E HA 0.334 4.683 4.350 -0.001 0.000 0.198 12 E C 0.903 177.512 176.600 0.014 0.000 1.024 12 E CA 0.503 56.917 56.400 0.024 0.000 0.861 12 E CB -0.190 29.539 29.700 0.048 0.000 0.788 12 E HN 1.809 nan 8.360 nan 0.000 0.521 13 G N 2.627 111.430 108.800 0.004 0.000 2.531 13 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.283 13 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.283 13 G C -0.003 174.859 174.900 -0.064 0.000 1.068 13 G CA 0.370 45.458 45.100 -0.021 0.000 1.273 13 G HN 0.333 nan 8.290 nan 0.000 0.532 14 T N -1.650 112.853 114.554 -0.085 0.000 2.797 14 T HA 0.736 5.085 4.350 -0.001 0.000 0.279 14 T C 0.207 174.748 174.700 -0.265 0.000 0.991 14 T CA -0.828 61.121 62.100 -0.251 0.000 0.979 14 T CB 1.906 70.699 68.868 -0.126 0.000 0.943 14 T HN 0.280 nan 8.240 nan 0.000 0.444 15 K N 2.899 123.066 120.400 -0.388 0.000 3.202 15 K HA 0.132 4.451 4.320 -0.001 0.000 0.206 15 K C -0.374 176.090 176.600 -0.225 0.000 1.142 15 K CA -0.680 55.471 56.287 -0.227 0.000 0.979 15 K CB 0.204 32.626 32.500 -0.130 0.000 0.863 15 K HN 0.701 nan 8.250 nan 0.000 0.479 16 H N 1.638 120.624 119.070 -0.140 0.000 2.955 16 H HA 0.054 4.610 4.556 -0.001 0.000 0.290 16 H C -0.172 175.096 175.328 -0.100 0.000 1.047 16 H CA 0.462 56.394 56.048 -0.192 0.000 1.484 16 H CB 0.590 29.916 29.762 -0.727 0.000 1.501 16 H HN 0.269 nan 8.280 nan 0.000 0.521 17 E N 3.723 123.995 120.200 0.120 0.000 2.167 17 E HA 0.314 4.663 4.350 -0.001 0.000 0.284 17 E C -0.215 176.477 176.600 0.153 0.000 1.016 17 E CA -0.621 55.841 56.400 0.103 0.000 0.817 17 E CB 0.612 30.360 29.700 0.079 0.000 1.080 17 E HN 0.579 nan 8.360 nan 0.000 0.397 18 I N 0.529 121.178 120.570 0.131 0.000 3.002 18 I HA 0.531 4.701 4.170 -0.001 0.000 0.310 18 I C -1.056 175.126 176.117 0.108 0.000 1.087 18 I CA -0.820 60.569 61.300 0.148 0.000 1.017 18 I CB 2.130 40.237 38.000 0.179 0.000 1.226 18 I HN 0.138 nan 8.210 nan 0.000 0.443 19 E N 3.865 124.121 120.200 0.093 0.000 2.171 19 E HA 0.594 4.943 4.350 -0.001 0.000 0.271 19 E C -1.176 175.469 176.600 0.075 0.000 0.916 19 E CA -0.700 55.744 56.400 0.074 0.000 0.774 19 E CB 2.237 31.963 29.700 0.044 0.000 1.128 19 E HN 0.530 nan 8.360 nan 0.000 0.403 20 V N 3.550 123.521 119.914 0.094 0.000 2.443 20 V HA 0.333 4.453 4.120 -0.001 0.000 0.293 20 V C -2.277 173.874 176.094 0.095 0.000 1.021 20 V CA -2.242 60.118 62.300 0.100 0.000 0.848 20 V CB 1.682 33.586 31.823 0.136 0.000 0.998 20 V HN 0.445 nan 8.190 nan 0.000 0.424 21 P HA 0.029 nan 4.420 nan 0.000 0.273 21 P C 0.189 177.509 177.300 0.033 0.000 1.252 21 P CA 0.099 63.199 63.100 0.000 0.000 0.809 21 P CB 0.555 32.232 31.700 -0.039 0.000 1.017 22 D N -0.919 119.471 120.400 -0.016 0.000 2.317 22 D HA -0.088 4.552 4.640 -0.001 0.000 0.211 22 D C -0.271 175.837 176.300 -0.320 0.000 0.966 22 D CA 0.957 54.941 54.000 -0.027 0.000 0.876 22 D CB -0.933 39.866 40.800 -0.002 0.000 0.927 22 D HN 0.377 nan 8.370 nan 0.000 0.519 23 D N -0.204 119.986 120.400 -0.349 0.000 2.634 23 D HA 0.379 5.018 4.640 -0.001 0.000 0.318 23 D C -0.694 175.398 176.300 -0.346 0.000 1.226 23 D CA -0.630 53.005 54.000 -0.608 0.000 0.899 23 D CB 0.260 40.839 40.800 -0.368 0.000 1.025 23 D HN 0.205 nan 8.370 nan 0.000 0.501 24 E N 1.007 121.121 120.200 -0.143 0.000 2.506 24 E HA 0.104 4.453 4.350 -0.001 0.000 0.308 24 E C -1.007 175.748 176.600 0.258 0.000 0.931 24 E CA -0.736 55.692 56.400 0.048 0.000 0.800 24 E CB 0.955 30.643 29.700 -0.019 0.000 1.292 24 E HN 0.225 nan 8.360 nan 0.000 0.401 25 Y N 3.813 124.287 120.300 0.290 0.000 2.805 25 Y HA -0.081 4.469 4.550 -0.001 0.000 0.337 25 Y C 1.925 177.866 175.900 0.068 0.000 1.252 25 Y CA -0.107 58.031 58.100 0.064 0.000 1.515 25 Y CB 0.373 38.794 38.460 -0.066 0.000 1.305 25 Y HN 0.604 nan 8.280 nan 0.000 0.600 26 I N 1.752 122.449 120.570 0.210 0.000 2.423 26 I HA -0.289 3.880 4.170 -0.001 0.000 0.254 26 I C 2.085 178.258 176.117 0.093 0.000 1.151 26 I CA 1.000 62.378 61.300 0.130 0.000 1.421 26 I CB -0.166 37.890 38.000 0.092 0.000 1.079 26 I HN 0.737 nan 8.210 nan 0.000 0.431 27 L N 1.368 122.640 121.223 0.082 0.000 1.961 27 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 27 L C 1.801 178.673 176.870 0.004 0.000 1.072 27 L CA 2.265 57.114 54.840 0.014 0.000 0.749 27 L CB -0.898 41.127 42.059 -0.057 0.000 0.889 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 D N 0.139 120.553 120.400 0.023 0.000 2.182 28 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 28 D C 2.085 178.395 176.300 0.017 0.000 0.986 28 D CA 1.389 55.386 54.000 -0.006 0.000 0.847 28 D CB -0.295 40.513 40.800 0.013 0.000 0.942 28 D HN 0.545 nan 8.370 nan 0.000 0.467 29 A N 1.348 124.197 122.820 0.047 0.000 1.824 29 A HA -0.005 4.315 4.320 -0.001 0.000 0.215 29 A C 2.349 179.974 177.584 0.068 0.000 1.209 29 A CA 2.101 54.171 52.037 0.054 0.000 0.614 29 A CB -1.326 17.719 19.000 0.076 0.000 0.852 29 A HN 0.235 nan 8.150 nan 0.000 0.447 30 A N -0.723 122.158 122.820 0.102 0.000 1.940 30 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 30 A C 2.033 179.711 177.584 0.156 0.000 1.176 30 A CA 2.063 54.203 52.037 0.172 0.000 0.631 30 A CB -0.697 18.412 19.000 0.182 0.000 0.814 30 A HN 0.738 nan 8.150 nan 0.000 0.446 31 E N 0.376 120.632 120.200 0.093 0.000 2.033 31 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 31 E C 1.845 178.465 176.600 0.034 0.000 1.011 31 E CA 1.642 58.083 56.400 0.068 0.000 0.815 31 E CB -0.249 29.450 29.700 -0.002 0.000 0.755 31 E HN 0.853 nan 8.360 nan 0.000 0.451 32 E N -0.178 120.029 120.200 0.010 0.000 2.512 32 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 32 E C 1.257 177.840 176.600 -0.028 0.000 1.083 32 E CA 0.245 56.639 56.400 -0.010 0.000 0.873 32 E CB 0.123 29.817 29.700 -0.011 0.000 0.897 32 E HN 0.352 nan 8.360 nan 0.000 0.514 33 Q N 0.128 119.914 119.800 -0.024 0.000 2.280 33 Q HA 0.126 4.466 4.340 -0.001 0.000 0.201 33 Q C 0.388 176.241 176.000 -0.246 0.000 0.890 33 Q CA 0.432 56.197 55.803 -0.063 0.000 0.947 33 Q CB 1.025 29.783 28.738 0.034 0.000 1.081 33 Q HN 0.583 nan 8.270 nan 0.000 0.502 34 G N 0.666 109.304 108.800 -0.269 0.000 2.143 34 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.175 34 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.175 34 G C -0.778 173.763 174.900 -0.599 0.000 1.004 34 G CA -0.558 44.277 45.100 -0.442 0.000 0.671 34 G HN 0.210 nan 8.290 nan 0.000 0.512 35 Y N 1.297 121.569 120.300 -0.047 0.000 2.333 35 Y HA 0.390 4.940 4.550 0.000 0.000 0.324 35 Y C -0.438 175.464 175.900 0.002 0.000 1.033 35 Y CA -2.025 56.040 58.100 -0.059 0.000 1.224 35 Y CB 1.298 39.706 38.460 -0.086 0.000 1.120 35 Y HN 0.081 nan 8.280 nan 0.000 0.457 36 D N 4.041 124.547 120.400 0.176 0.000 2.338 36 D HA 0.171 4.810 4.640 -0.001 0.000 0.255 36 D C -0.474 175.938 176.300 0.187 0.000 1.237 36 D CA 0.007 54.108 54.000 0.169 0.000 0.883 36 D CB 1.756 42.638 40.800 0.137 0.000 1.087 36 D HN 0.269 nan 8.370 nan 0.000 0.485 37 L N 4.760 126.118 121.223 0.224 0.000 2.344 37 L HA 0.397 4.736 4.340 -0.001 0.000 0.272 37 L C -2.181 174.874 176.870 0.308 0.000 1.035 37 L CA -2.172 52.780 54.840 0.187 0.000 0.807 37 L CB 1.270 43.409 42.059 0.133 0.000 1.237 37 L HN 0.156 nan 8.230 nan 0.000 0.442 38 P HA 0.356 nan 4.420 nan 0.000 0.276 38 P C -1.303 176.137 177.300 0.234 0.000 1.230 38 P CA 0.107 63.272 63.100 0.107 0.000 0.776 38 P CB 0.608 32.346 31.700 0.065 0.000 0.888 39 F N -1.003 118.948 119.950 0.001 0.000 2.978 39 F HA 0.626 5.152 4.527 -0.001 0.000 0.324 39 F C -0.145 175.644 175.800 -0.019 0.000 1.157 39 F CA -0.734 57.257 58.000 -0.016 0.000 0.879 39 F CB 0.122 39.111 39.000 -0.018 0.000 1.364 39 F HN 0.176 nan 8.300 nan 0.000 0.465 40 S N -0.723 115.079 115.700 0.171 0.000 5.461 40 S HA 0.029 4.499 4.470 -0.001 0.000 0.132 40 S C 1.201 175.865 174.600 0.106 0.000 1.056 40 S CA 0.435 58.653 58.200 0.030 0.000 1.361 40 S CB -0.356 62.822 63.200 -0.037 0.000 2.077 40 S HN 1.105 nan 8.310 nan 0.000 0.692 41 C N 2.849 122.170 119.300 0.035 0.000 2.468 41 C HA 0.450 4.910 4.460 -0.001 0.000 0.277 41 C C 1.134 176.132 174.990 0.014 0.000 1.400 41 C CA 0.266 59.282 59.018 -0.002 0.000 1.770 41 C CB -1.404 26.288 27.740 -0.080 0.000 1.905 41 C HN 0.688 nan 8.230 nan 0.000 0.519 42 R N 0.070 120.588 120.500 0.030 0.000 3.516 42 R HA -0.206 4.133 4.340 -0.001 0.000 0.271 42 R C 0.426 176.665 176.300 -0.100 0.000 1.098 42 R CA 0.612 56.691 56.100 -0.036 0.000 0.732 42 R CB -1.858 28.430 30.300 -0.020 0.000 1.152 42 R HN 0.895 nan 8.270 nan 0.000 0.455 43 A N -0.847 121.902 122.820 -0.119 0.000 2.524 43 A HA 0.487 4.806 4.320 -0.001 0.000 0.267 43 A C 1.066 178.561 177.584 -0.147 0.000 0.881 43 A CA 0.473 52.433 52.037 -0.129 0.000 1.077 43 A CB 0.711 19.662 19.000 -0.081 0.000 1.220 43 A HN 0.741 nan 8.150 nan 0.000 0.488 44 G N -0.894 107.802 108.800 -0.173 0.000 2.296 44 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.282 44 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.282 44 G C 0.792 175.611 174.900 -0.135 0.000 1.014 44 G CA 0.730 45.751 45.100 -0.131 0.000 0.812 44 G HN 1.860 nan 8.290 nan 0.000 0.508 45 A N -1.587 121.074 122.820 -0.264 0.000 2.571 45 A HA 0.653 4.973 4.320 -0.001 0.000 0.274 45 A C 1.137 178.211 177.584 -0.851 0.000 1.196 45 A CA 1.344 53.123 52.037 -0.430 0.000 0.957 45 A CB -0.185 18.681 19.000 -0.224 0.000 1.150 45 A HN 2.033 nan 8.150 nan 0.000 0.539 46 C N -3.296 115.517 119.300 -0.812 0.000 3.213 46 C HA 0.749 5.208 4.460 -0.001 0.000 0.378 46 C C 1.071 175.899 174.990 -0.271 0.000 2.095 46 C CA 0.450 59.017 59.018 -0.752 0.000 1.161 46 C CB 0.941 28.488 27.740 -0.321 0.000 2.466 46 C HN 0.416 nan 8.230 nan 0.000 0.426 47 S N -0.701 115.001 115.700 0.004 0.000 2.578 47 S HA 0.106 4.575 4.470 -0.001 0.000 0.228 47 S C 1.065 175.723 174.600 0.096 0.000 1.022 47 S CA 0.781 59.088 58.200 0.178 0.000 0.967 47 S CB -0.353 63.081 63.200 0.390 0.000 0.914 47 S HN 0.921 nan 8.310 nan 0.000 0.515 48 T N 2.518 117.095 114.554 0.039 0.000 2.737 48 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 48 T C 1.937 176.675 174.700 0.064 0.000 1.040 48 T CA 1.688 63.810 62.100 0.035 0.000 1.142 48 T CB -0.876 67.995 68.868 0.004 0.000 0.861 48 T HN 0.839 nan 8.240 nan 0.000 0.456 49 C N 1.759 121.101 119.300 0.070 0.000 2.614 49 C HA 0.801 5.261 4.460 -0.001 0.000 0.299 49 C C 1.266 176.293 174.990 0.061 0.000 1.293 49 C CA -1.742 57.321 59.018 0.075 0.000 1.713 49 C CB -1.959 25.829 27.740 0.080 0.000 1.890 49 C HN 0.498 nan 8.230 nan 0.000 0.602 50 A N 0.987 123.854 122.820 0.077 0.000 2.561 50 A HA 0.501 4.820 4.320 -0.001 0.000 0.234 50 A C 0.696 178.348 177.584 0.115 0.000 1.055 50 A CA 1.068 53.163 52.037 0.097 0.000 0.756 50 A CB -0.356 18.693 19.000 0.082 0.000 0.986 50 A HN 1.279 nan 8.150 nan 0.000 0.505 51 G N 0.371 109.267 108.800 0.160 0.000 2.620 51 G HA2 0.529 4.489 3.960 -0.001 0.000 0.301 51 G HA3 0.529 4.489 3.960 -0.001 0.000 0.301 51 G C -1.052 173.980 174.900 0.219 0.000 1.347 51 G CA -0.705 44.485 45.100 0.150 0.000 0.971 51 G HN 0.712 nan 8.290 nan 0.000 0.488 52 K N 2.025 122.501 120.400 0.126 0.000 2.404 52 K HA 0.497 4.816 4.320 -0.001 0.000 0.257 52 K C -0.161 176.392 176.600 -0.078 0.000 1.026 52 K CA -0.720 55.538 56.287 -0.048 0.000 0.951 52 K CB 0.732 33.192 32.500 -0.066 0.000 1.203 52 K HN 0.353 nan 8.250 nan 0.000 0.446 53 L N 4.113 125.277 121.223 -0.099 0.000 2.543 53 L HA -0.044 4.295 4.340 -0.001 0.000 0.285 53 L C 0.689 177.512 176.870 -0.079 0.000 1.236 53 L CA 0.510 55.308 54.840 -0.070 0.000 0.871 53 L CB 0.704 42.722 42.059 -0.068 0.000 1.121 53 L HN 0.616 nan 8.230 nan 0.000 0.501 54 V N 0.809 120.693 119.914 -0.050 0.000 2.988 54 V HA 0.205 4.324 4.120 -0.001 0.000 0.223 54 V C 0.289 176.359 176.094 -0.039 0.000 1.144 54 V CA 0.849 63.122 62.300 -0.045 0.000 1.242 54 V CB 0.745 32.550 31.823 -0.030 0.000 1.073 54 V HN 0.858 nan 8.190 nan 0.000 0.508 55 S N -0.321 115.362 115.700 -0.028 0.000 2.532 55 S HA 0.835 5.304 4.470 -0.001 0.000 0.299 55 S C -0.272 174.314 174.600 -0.025 0.000 1.105 55 S CA 0.075 58.260 58.200 -0.025 0.000 1.018 55 S CB 1.651 64.841 63.200 -0.016 0.000 1.021 55 S HN 1.379 nan 8.310 nan 0.000 0.483 56 G N 1.515 110.295 108.800 -0.033 0.000 2.325 56 G HA2 0.411 4.370 3.960 -0.001 0.000 0.285 56 G HA3 0.411 4.370 3.960 -0.001 0.000 0.285 56 G C -1.040 173.824 174.900 -0.059 0.000 1.303 56 G CA -0.224 44.849 45.100 -0.046 0.000 0.970 56 G HN 1.582 nan 8.290 nan 0.000 0.490 57 T N -1.455 113.048 114.554 -0.085 0.000 3.012 57 T HA 0.837 5.186 4.350 -0.001 0.000 0.330 57 T C -0.062 174.583 174.700 -0.090 0.000 1.321 57 T CA -0.028 62.023 62.100 -0.082 0.000 1.067 57 T CB 1.328 70.143 68.868 -0.089 0.000 1.235 57 T HN 2.203 nan 8.240 nan 0.000 0.479 58 V N -1.414 118.471 119.914 -0.047 0.000 3.105 58 V HA 0.982 5.101 4.120 -0.001 0.000 0.311 58 V C -1.700 174.399 176.094 0.009 0.000 1.282 58 V CA -1.129 61.162 62.300 -0.016 0.000 1.065 58 V CB 1.939 33.769 31.823 0.012 0.000 1.136 58 V HN 1.007 nan 8.190 nan 0.000 0.469 59 D N 0.037 120.467 120.400 0.050 0.000 2.492 59 D HA 0.435 5.074 4.640 -0.001 0.000 0.248 59 D C -0.678 175.640 176.300 0.030 0.000 1.101 59 D CA -0.309 53.727 54.000 0.060 0.000 0.840 59 D CB 1.807 42.687 40.800 0.133 0.000 1.209 59 D HN 0.574 nan 8.370 nan 0.000 0.524 60 Q N 2.836 122.646 119.800 0.016 0.000 2.815 60 Q HA 0.223 4.562 4.340 -0.001 0.000 0.329 60 Q C -0.346 175.656 176.000 0.003 0.000 1.037 60 Q CA -0.300 55.501 55.803 -0.003 0.000 1.002 60 Q CB 1.014 29.753 28.738 0.000 0.000 1.274 60 Q HN 0.540 nan 8.270 nan 0.000 0.452 61 S N -0.868 114.838 115.700 0.010 0.000 2.601 61 S HA 0.183 4.652 4.470 -0.001 0.000 0.244 61 S C 0.255 174.863 174.600 0.013 0.000 1.001 61 S CA -0.428 57.784 58.200 0.021 0.000 0.984 61 S CB 0.422 63.648 63.200 0.045 0.000 0.842 61 S HN 0.279 nan 8.310 nan 0.000 0.474 62 D N 0.391 120.783 120.400 -0.013 0.000 3.220 62 D HA 0.263 4.903 4.640 -0.001 0.000 0.309 62 D C -0.265 176.008 176.300 -0.045 0.000 1.276 62 D CA 0.165 54.149 54.000 -0.027 0.000 0.736 62 D CB 0.668 41.441 40.800 -0.044 0.000 1.304 62 D HN 0.100 nan 8.370 nan 0.000 0.582 63 Q N -0.887 118.906 119.800 -0.012 0.000 1.668 63 Q HA 0.311 4.651 4.340 -0.001 0.000 0.149 63 Q C 0.738 176.768 176.000 0.050 0.000 0.412 63 Q CA 1.102 56.912 55.803 0.011 0.000 0.676 63 Q CB 0.111 28.857 28.738 0.014 0.000 0.893 63 Q HN 0.079 nan 8.270 nan 0.000 0.213 64 S N -1.156 114.571 115.700 0.046 0.000 2.524 64 S HA -0.246 4.223 4.470 -0.001 0.000 0.254 64 S C 0.033 174.681 174.600 0.079 0.000 1.258 64 S CA 1.152 59.377 58.200 0.042 0.000 1.448 64 S CB -1.409 61.815 63.200 0.040 0.000 1.806 64 S HN 0.398 nan 8.310 nan 0.000 0.630 65 F N 2.921 122.851 119.950 -0.034 0.000 2.573 65 F HA 0.587 5.114 4.527 -0.000 0.000 0.349 65 F C -0.463 175.311 175.800 -0.044 0.000 1.213 65 F CA -0.503 57.476 58.000 -0.036 0.000 1.300 65 F CB 0.278 39.260 39.000 -0.031 0.000 1.661 65 F HN 0.101 nan 8.300 nan 0.000 0.616 66 L N 3.932 125.014 121.223 -0.235 0.000 2.740 66 L HA 0.162 4.501 4.340 -0.001 0.000 0.250 66 L C -1.156 175.628 176.870 -0.143 0.000 0.997 66 L CA -0.600 54.168 54.840 -0.120 0.000 0.968 66 L CB 1.046 43.088 42.059 -0.028 0.000 1.248 66 L HN 0.207 nan 8.230 nan 0.000 0.476 67 D N 1.169 121.464 120.400 -0.175 0.000 2.317 67 D HA 0.060 4.699 4.640 -0.001 0.000 0.252 67 D C 1.184 177.441 176.300 -0.072 0.000 1.174 67 D CA 0.275 54.192 54.000 -0.139 0.000 0.866 67 D CB 1.158 41.856 40.800 -0.171 0.000 1.127 67 D HN 0.504 nan 8.370 nan 0.000 0.467 68 D N 2.894 123.260 120.400 -0.056 0.000 2.190 68 D HA -0.195 4.445 4.640 -0.001 0.000 0.200 68 D C 0.519 176.807 176.300 -0.020 0.000 0.992 68 D CA 1.108 55.089 54.000 -0.031 0.000 0.854 68 D CB 0.427 41.209 40.800 -0.029 0.000 0.936 68 D HN 0.501 nan 8.370 nan 0.000 0.462 69 D N 0.154 120.537 120.400 -0.027 0.000 2.137 69 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 69 D C 2.227 178.538 176.300 0.020 0.000 0.970 69 D CA 0.563 54.556 54.000 -0.011 0.000 0.837 69 D CB -0.480 40.305 40.800 -0.025 0.000 0.981 69 D HN 0.395 nan 8.370 nan 0.000 0.475 70 Q N 0.238 120.043 119.800 0.008 0.000 2.020 70 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 70 Q C 2.371 178.475 176.000 0.174 0.000 0.982 70 Q CA 0.998 56.850 55.803 0.081 0.000 0.838 70 Q CB -0.197 28.515 28.738 -0.043 0.000 0.899 70 Q HN 0.334 nan 8.270 nan 0.000 0.423 71 I N 0.499 121.118 120.570 0.082 0.000 2.700 71 I HA -0.204 3.965 4.170 -0.001 0.000 0.261 71 I C 2.077 178.217 176.117 0.039 0.000 1.219 71 I CA 0.799 62.142 61.300 0.073 0.000 1.463 71 I CB -0.200 37.818 38.000 0.031 0.000 1.092 71 I HN 0.143 nan 8.210 nan 0.000 0.452 72 E N 1.560 121.778 120.200 0.030 0.000 2.268 72 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 72 E C 2.136 178.729 176.600 -0.013 0.000 0.995 72 E CA 1.159 57.562 56.400 0.005 0.000 0.836 72 E CB 0.018 29.720 29.700 0.003 0.000 0.763 72 E HN 0.482 nan 8.360 nan 0.000 0.491 73 A N -0.641 122.172 122.820 -0.010 0.000 1.935 73 A HA 0.340 4.659 4.320 -0.001 0.000 0.214 73 A C 1.791 179.266 177.584 -0.181 0.000 1.178 73 A CA 1.052 53.032 52.037 -0.095 0.000 0.640 73 A CB -0.124 18.808 19.000 -0.113 0.000 0.825 73 A HN 0.449 nan 8.150 nan 0.000 0.447 74 G N -2.764 105.931 108.800 -0.176 0.000 2.215 74 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.187 74 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.187 74 G C -0.306 174.490 174.900 -0.175 0.000 1.039 74 G CA -0.459 44.540 45.100 -0.169 0.000 0.771 74 G HN 0.279 nan 8.290 nan 0.000 0.507 75 Y N 0.420 120.717 120.300 -0.005 0.000 2.335 75 Y HA 0.507 5.056 4.550 -0.002 0.000 0.331 75 Y C 0.828 176.730 175.900 0.003 0.000 1.094 75 Y CA -0.611 57.491 58.100 0.003 0.000 1.253 75 Y CB 1.552 40.014 38.460 0.004 0.000 1.203 75 Y HN 0.094 nan 8.280 nan 0.000 0.508 76 V N 4.323 124.349 119.914 0.188 0.000 3.001 76 V HA 0.400 4.519 4.120 -0.001 0.000 0.314 76 V C -0.557 175.587 176.094 0.085 0.000 1.099 76 V CA -1.244 61.114 62.300 0.096 0.000 0.989 76 V CB 2.357 34.212 31.823 0.053 0.000 1.040 76 V HN 0.553 nan 8.190 nan 0.000 0.434 77 L N 2.311 123.557 121.223 0.038 0.000 2.313 77 L HA 0.275 4.614 4.340 -0.001 0.000 0.273 77 L C 1.550 178.400 176.870 -0.033 0.000 1.028 77 L CA -0.292 54.554 54.840 0.010 0.000 0.871 77 L CB 1.711 43.766 42.059 -0.006 0.000 1.242 77 L HN 1.017 nan 8.230 nan 0.000 0.434 78 T N -3.076 111.474 114.554 -0.007 0.000 2.849 78 T HA -0.225 4.124 4.350 -0.001 0.000 0.270 78 T C 1.658 176.335 174.700 -0.038 0.000 1.066 78 T CA 1.316 63.415 62.100 -0.002 0.000 1.130 78 T CB -0.572 68.305 68.868 0.015 0.000 0.864 78 T HN 0.814 nan 8.240 nan 0.000 0.481 79 C N 1.661 120.897 119.300 -0.106 0.000 2.539 79 C HA 0.518 4.977 4.460 -0.001 0.000 0.271 79 C C 1.054 175.694 174.990 -0.584 0.000 1.412 79 C CA -0.396 58.498 59.018 -0.206 0.000 1.729 79 C CB -1.786 25.848 27.740 -0.177 0.000 1.739 79 C HN 0.577 nan 8.230 nan 0.000 0.570 80 V N -2.434 117.165 119.914 -0.526 0.000 4.346 80 V HA 0.706 4.826 4.120 -0.001 0.000 0.603 80 V C -0.252 175.636 176.094 -0.343 0.000 1.862 80 V CA 0.170 61.959 62.300 -0.851 0.000 2.819 80 V CB -1.270 30.135 31.823 -0.698 0.000 0.917 80 V HN 0.666 nan 8.190 nan 0.000 0.608 81 A N 0.678 123.424 122.820 -0.122 0.000 2.375 81 A HA 0.862 5.182 4.320 -0.001 0.000 0.291 81 A C -1.302 176.342 177.584 0.099 0.000 1.160 81 A CA -0.442 51.575 52.037 -0.033 0.000 0.747 81 A CB 1.064 20.066 19.000 0.005 0.000 1.170 81 A HN 0.409 nan 8.150 nan 0.000 0.458 82 Y N 2.460 122.838 120.300 0.129 0.000 2.365 82 Y HA 0.358 4.908 4.550 -0.001 0.000 0.340 82 Y C -2.198 173.713 175.900 0.019 0.000 1.016 82 Y CA -2.586 55.566 58.100 0.088 0.000 1.196 82 Y CB 0.633 39.141 38.460 0.080 0.000 1.167 82 Y HN 0.465 nan 8.280 nan 0.000 0.509 83 P HA -0.042 nan 4.420 nan 0.000 0.254 83 P C 0.614 177.794 177.300 -0.200 0.000 1.186 83 P CA 0.512 63.598 63.100 -0.024 0.000 0.868 83 P CB 0.009 31.738 31.700 0.047 0.000 0.856 84 T N -0.444 113.986 114.554 -0.207 0.000 3.317 84 T HA 0.271 4.620 4.350 -0.001 0.000 0.250 84 T C 0.441 174.833 174.700 -0.515 0.000 1.106 84 T CA 0.014 61.952 62.100 -0.269 0.000 0.986 84 T CB -0.528 68.273 68.868 -0.111 0.000 1.010 84 T HN 0.471 nan 8.240 nan 0.000 0.560 85 S N -0.255 114.915 115.700 -0.883 0.000 2.701 85 S HA 0.218 4.687 4.470 -0.001 0.000 0.267 85 S C -2.360 171.870 174.600 -0.618 0.000 1.034 85 S CA -0.954 56.730 58.200 -0.861 0.000 0.867 85 S CB 0.181 63.189 63.200 -0.320 0.000 1.123 85 S HN 0.068 nan 8.310 nan 0.000 0.470 86 D N 1.361 121.676 120.400 -0.141 0.000 2.363 86 D HA 0.417 5.057 4.640 -0.001 0.000 0.263 86 D C -0.388 175.913 176.300 0.002 0.000 1.258 86 D CA 0.479 54.526 54.000 0.078 0.000 0.907 86 D CB 0.723 41.616 40.800 0.155 0.000 1.107 86 D HN 0.504 nan 8.370 nan 0.000 0.495 87 V N 3.769 123.690 119.914 0.011 0.000 2.350 87 V HA 0.208 4.328 4.120 -0.001 0.000 0.285 87 V C 0.393 176.494 176.094 0.012 0.000 1.014 87 V CA -0.896 61.399 62.300 -0.007 0.000 0.831 87 V CB 1.797 33.610 31.823 -0.016 0.000 1.000 87 V HN 0.185 nan 8.190 nan 0.000 0.433 88 V N 6.579 126.494 119.914 0.002 0.000 2.546 88 V HA 0.539 4.659 4.120 -0.001 0.000 0.284 88 V C -0.065 176.024 176.094 -0.008 0.000 1.050 88 V CA -0.136 62.164 62.300 0.000 0.000 0.981 88 V CB 1.551 33.372 31.823 -0.004 0.000 0.990 88 V HN 0.763 nan 8.190 nan 0.000 0.474 89 I N 3.601 124.168 120.570 -0.005 0.000 2.842 89 I HA 0.376 4.545 4.170 -0.001 0.000 0.297 89 I C -1.207 174.910 176.117 0.000 0.000 1.380 89 I CA -0.580 60.717 61.300 -0.004 0.000 1.018 89 I CB 2.464 40.467 38.000 0.004 0.000 1.311 89 I HN 0.661 nan 8.210 nan 0.000 0.439 90 Q N 4.859 124.664 119.800 0.008 0.000 2.307 90 Q HA 0.395 4.735 4.340 -0.001 0.000 0.262 90 Q C -0.396 175.629 176.000 0.041 0.000 0.961 90 Q CA -0.604 55.214 55.803 0.025 0.000 0.882 90 Q CB 2.361 31.119 28.738 0.032 0.000 1.264 90 Q HN 0.590 nan 8.270 nan 0.000 0.446 91 T N 0.129 114.697 114.554 0.023 0.000 2.865 91 T HA 0.047 4.396 4.350 -0.001 0.000 0.302 91 T C 0.367 175.100 174.700 0.054 0.000 1.078 91 T CA -0.025 62.058 62.100 -0.028 0.000 0.942 91 T CB 0.180 68.939 68.868 -0.182 0.000 1.387 91 T HN 0.825 nan 8.240 nan 0.000 0.557 92 H N -0.813 118.300 119.070 0.071 0.000 2.776 92 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 92 H C -0.326 175.045 175.328 0.072 0.000 1.161 92 H CA 0.526 56.611 56.048 0.062 0.000 1.147 92 H CB -1.045 28.746 29.762 0.049 0.000 1.366 92 H HN 0.215 nan 8.280 nan 0.000 0.397 93 K N 1.062 121.564 120.400 0.170 0.000 3.016 93 K HA 0.145 4.465 4.320 -0.001 0.000 0.226 93 K C 1.280 177.955 176.600 0.126 0.000 1.245 93 K CA -0.009 56.386 56.287 0.180 0.000 1.174 93 K CB 0.372 33.025 32.500 0.255 0.000 1.572 93 K HN 0.574 nan 8.250 nan 0.000 0.462 94 E N -0.205 120.058 120.200 0.105 0.000 2.447 94 E HA -0.040 4.310 4.350 -0.001 0.000 0.204 94 E C 0.607 177.259 176.600 0.086 0.000 0.977 94 E CA 0.318 56.769 56.400 0.085 0.000 0.950 94 E CB 0.531 30.284 29.700 0.088 0.000 0.975 94 E HN 0.203 nan 8.360 nan 0.000 0.496 95 E N 0.773 121.016 120.200 0.071 0.000 2.442 95 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 95 E C 0.944 177.584 176.600 0.067 0.000 1.030 95 E CA 0.502 56.939 56.400 0.062 0.000 0.869 95 E CB 0.126 29.850 29.700 0.040 0.000 0.857 95 E HN 0.135 nan 8.360 nan 0.000 0.505 96 D N -0.400 120.027 120.400 0.046 0.000 2.310 96 D HA -0.026 4.613 4.640 -0.001 0.000 0.212 96 D C 0.277 176.538 176.300 -0.065 0.000 0.965 96 D CA 0.568 54.585 54.000 0.027 0.000 0.879 96 D CB 0.217 41.083 40.800 0.111 0.000 0.921 96 D HN 0.236 nan 8.370 nan 0.000 0.510 97 L N -1.325 119.862 121.223 -0.059 0.000 2.376 97 L HA 0.327 4.666 4.340 -0.001 0.000 0.267 97 L C -0.014 176.954 176.870 0.163 0.000 1.035 97 L CA -1.137 53.656 54.840 -0.079 0.000 0.800 97 L CB 0.416 42.350 42.059 -0.210 0.000 1.290 97 L HN 0.038 nan 8.230 nan 0.000 0.462 98 Y N 0.000 120.259 120.300 -0.068 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 98 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758