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 1fxa_1_B 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 0.000 177.304 177.584 -0.467 0.000 1.274 1 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 1 A CB 0.000 18.710 19.000 -0.484 0.000 0.831 2 T N 0.949 115.179 114.554 -0.540 0.000 2.861 2 T HA 0.725 5.074 4.350 -0.002 0.000 0.287 2 T C -1.093 173.301 174.700 -0.510 0.000 1.003 2 T CA -0.071 61.794 62.100 -0.393 0.000 0.977 2 T CB 0.647 69.414 68.868 -0.170 0.000 0.996 2 T HN 0.422 nan 8.240 nan 0.000 0.448 3 F N 1.412 121.377 119.950 0.026 0.000 2.556 3 F HA 0.605 5.131 4.527 -0.002 0.000 0.327 3 F C 0.489 176.306 175.800 0.029 0.000 1.059 3 F CA -1.338 56.677 58.000 0.026 0.000 0.953 3 F CB 1.590 40.609 39.000 0.032 0.000 1.227 3 F HN 0.334 nan 8.300 nan 0.000 0.478 4 K N 1.377 121.926 120.400 0.248 0.000 2.201 4 K HA 0.654 4.973 4.320 -0.002 0.000 0.278 4 K C -1.749 174.924 176.600 0.122 0.000 1.027 4 K CA -0.309 56.064 56.287 0.143 0.000 0.909 4 K CB 1.015 33.576 32.500 0.100 0.000 1.062 4 K HN 0.511 nan 8.250 nan 0.000 0.465 5 V N 4.189 124.158 119.914 0.091 0.000 2.407 5 V HA 0.216 4.334 4.120 -0.002 0.000 0.291 5 V C -0.657 175.453 176.094 0.026 0.000 1.018 5 V CA -0.807 61.527 62.300 0.056 0.000 0.842 5 V CB 1.736 33.595 31.823 0.061 0.000 0.996 5 V HN 0.885 nan 8.190 nan 0.000 0.426 6 T N 6.907 121.465 114.554 0.008 0.000 2.744 6 T HA 0.615 4.963 4.350 -0.002 0.000 0.291 6 T C -0.202 174.474 174.700 -0.039 0.000 0.957 6 T CA -0.225 61.867 62.100 -0.013 0.000 1.002 6 T CB 0.613 69.475 68.868 -0.011 0.000 0.919 6 T HN 0.348 nan 8.240 nan 0.000 0.468 7 L N 4.512 125.691 121.223 -0.072 0.000 2.295 7 L HA 0.632 4.970 4.340 -0.002 0.000 0.285 7 L C -0.529 176.258 176.870 -0.138 0.000 1.035 7 L CA -0.880 53.904 54.840 -0.094 0.000 0.806 7 L CB 0.955 42.944 42.059 -0.116 0.000 1.214 7 L HN 0.528 nan 8.230 nan 0.000 0.426 8 I N 2.844 123.361 120.570 -0.089 0.000 2.466 8 I HA 0.317 4.486 4.170 -0.002 0.000 0.289 8 I C -0.300 175.795 176.117 -0.037 0.000 1.026 8 I CA -0.334 60.910 61.300 -0.093 0.000 1.078 8 I CB 1.835 39.795 38.000 -0.068 0.000 1.249 8 I HN 0.460 nan 8.210 nan 0.000 0.429 9 N N 5.372 124.031 118.700 -0.068 0.000 2.609 9 N HA 0.207 4.946 4.740 -0.002 0.000 0.234 9 N C 0.626 176.093 175.510 -0.070 0.000 1.001 9 N CA -0.055 52.971 53.050 -0.042 0.000 0.926 9 N CB 1.026 39.462 38.487 -0.085 0.000 1.130 9 N HN 0.637 nan 8.380 nan 0.000 0.510 10 E N 1.699 121.874 120.200 -0.041 0.000 2.051 10 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 10 E C 1.476 178.048 176.600 -0.046 0.000 0.991 10 E CA 1.396 57.774 56.400 -0.037 0.000 0.799 10 E CB 0.164 29.854 29.700 -0.016 0.000 0.748 10 E HN 0.688 nan 8.360 nan 0.000 0.449 11 A N 1.999 124.783 122.820 -0.059 0.000 1.845 11 A HA -0.213 4.106 4.320 -0.002 0.000 0.215 11 A C 1.934 179.478 177.584 -0.067 0.000 1.195 11 A CA 1.423 53.424 52.037 -0.060 0.000 0.616 11 A CB -0.481 18.471 19.000 -0.079 0.000 0.832 11 A HN 0.154 nan 8.150 nan 0.000 0.443 12 E N -0.895 119.247 120.200 -0.097 0.000 2.333 12 E HA 0.019 4.368 4.350 -0.002 0.000 0.198 12 E C 1.194 177.760 176.600 -0.056 0.000 1.007 12 E CA 0.654 57.009 56.400 -0.076 0.000 0.845 12 E CB -0.492 29.160 29.700 -0.080 0.000 0.766 12 E HN 0.921 nan 8.360 nan 0.000 0.507 13 G N 2.519 111.282 108.800 -0.061 0.000 2.221 13 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.265 13 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.265 13 G C 0.386 175.248 174.900 -0.062 0.000 1.041 13 G CA 0.896 45.966 45.100 -0.051 0.000 0.807 13 G HN 0.452 nan 8.290 nan 0.000 0.502 14 T N -3.121 111.371 114.554 -0.104 0.000 2.949 14 T HA 0.797 5.146 4.350 -0.002 0.000 0.287 14 T C -0.427 174.116 174.700 -0.263 0.000 1.034 14 T CA -0.173 61.831 62.100 -0.160 0.000 1.018 14 T CB 2.854 71.604 68.868 -0.197 0.000 1.135 14 T HN 0.885 nan 8.240 nan 0.000 0.532 15 K N 0.499 120.715 120.400 -0.307 0.000 2.525 15 K HA 0.498 4.817 4.320 -0.002 0.000 0.254 15 K C -1.833 174.622 176.600 -0.241 0.000 0.934 15 K CA -0.774 55.344 56.287 -0.281 0.000 0.802 15 K CB 1.324 33.758 32.500 -0.111 0.000 1.295 15 K HN 0.834 nan 8.250 nan 0.000 0.433 16 H N 1.513 120.506 119.070 -0.128 0.000 2.679 16 H HA 0.268 4.822 4.556 -0.003 0.000 0.360 16 H C -1.191 174.045 175.328 -0.154 0.000 1.105 16 H CA -0.833 55.099 56.048 -0.194 0.000 1.196 16 H CB 2.072 31.435 29.762 -0.665 0.000 1.636 16 H HN 0.803 nan 8.280 nan 0.000 0.531 17 E N 3.828 124.076 120.200 0.081 0.000 2.199 17 E HA 0.568 4.917 4.350 -0.002 0.000 0.269 17 E C -0.900 175.744 176.600 0.074 0.000 0.899 17 E CA -0.820 55.611 56.400 0.051 0.000 0.772 17 E CB 1.439 31.174 29.700 0.058 0.000 1.155 17 E HN 0.606 nan 8.360 nan 0.000 0.408 18 I N -0.320 120.289 120.570 0.064 0.000 3.002 18 I HA 0.537 4.705 4.170 -0.002 0.000 0.310 18 I C -0.846 175.326 176.117 0.091 0.000 1.087 18 I CA -1.043 60.316 61.300 0.098 0.000 1.017 18 I CB 2.283 40.352 38.000 0.115 0.000 1.226 18 I HN 0.313 nan 8.210 nan 0.000 0.443 19 E N 3.585 123.840 120.200 0.092 0.000 2.145 19 E HA 0.551 4.900 4.350 -0.002 0.000 0.270 19 E C -1.204 175.449 176.600 0.088 0.000 0.906 19 E CA -0.704 55.745 56.400 0.082 0.000 0.761 19 E CB 2.649 32.380 29.700 0.052 0.000 1.116 19 E HN 0.485 nan 8.360 nan 0.000 0.408 20 V N 3.908 123.891 119.914 0.115 0.000 2.531 20 V HA 0.322 4.440 4.120 -0.002 0.000 0.301 20 V C -2.328 173.845 176.094 0.132 0.000 1.034 20 V CA -2.286 60.093 62.300 0.132 0.000 0.865 20 V CB 1.925 33.850 31.823 0.169 0.000 0.995 20 V HN 0.474 nan 8.190 nan 0.000 0.424 21 P HA 0.120 nan 4.420 nan 0.000 0.270 21 P C 0.150 177.521 177.300 0.117 0.000 1.223 21 P CA -0.086 63.036 63.100 0.038 0.000 0.785 21 P CB 0.570 32.279 31.700 0.014 0.000 0.923 22 D N -0.277 120.159 120.400 0.059 0.000 2.348 22 D HA -0.146 4.493 4.640 -0.002 0.000 0.216 22 D C 0.113 176.410 176.300 -0.004 0.000 0.970 22 D CA 0.820 54.914 54.000 0.157 0.000 0.889 22 D CB -0.678 40.193 40.800 0.118 0.000 0.912 22 D HN 0.299 nan 8.370 nan 0.000 0.524 23 D N -0.670 119.699 120.400 -0.052 0.000 2.696 23 D HA 0.154 4.793 4.640 -0.002 0.000 0.269 23 D C -0.425 175.874 176.300 -0.001 0.000 1.319 23 D CA -0.564 53.299 54.000 -0.227 0.000 0.826 23 D CB -0.429 40.232 40.800 -0.231 0.000 1.086 23 D HN 0.427 nan 8.370 nan 0.000 0.481 24 E N 0.114 120.445 120.200 0.218 0.000 2.272 24 E HA 0.291 4.639 4.350 -0.002 0.000 0.269 24 E C -0.955 175.786 176.600 0.235 0.000 0.877 24 E CA -0.816 55.687 56.400 0.172 0.000 0.755 24 E CB 1.322 31.081 29.700 0.098 0.000 1.192 24 E HN -0.135 nan 8.360 nan 0.000 0.422 25 Y N 2.937 123.272 120.300 0.057 0.000 2.426 25 Y HA 0.055 4.603 4.550 -0.002 0.000 0.344 25 Y C 1.604 177.477 175.900 -0.044 0.000 1.256 25 Y CA -0.117 57.883 58.100 -0.167 0.000 1.451 25 Y CB 0.361 38.684 38.460 -0.229 0.000 1.342 25 Y HN 0.600 nan 8.280 nan 0.000 0.600 26 I N 0.770 121.427 120.570 0.145 0.000 2.226 26 I HA -0.311 3.857 4.170 -0.002 0.000 0.245 26 I C 2.224 178.378 176.117 0.062 0.000 1.100 26 I CA 1.269 62.622 61.300 0.088 0.000 1.374 26 I CB -0.286 37.741 38.000 0.045 0.000 1.057 26 I HN 0.597 nan 8.210 nan 0.000 0.413 27 L N 1.210 122.444 121.223 0.019 0.000 2.012 27 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 27 L C 1.948 178.819 176.870 0.003 0.000 1.073 27 L CA 2.110 56.943 54.840 -0.012 0.000 0.748 27 L CB -0.705 41.300 42.059 -0.089 0.000 0.891 27 L HN 0.176 nan 8.230 nan 0.000 0.431 28 D N 0.004 120.419 120.400 0.026 0.000 2.123 28 D HA -0.201 4.437 4.640 -0.002 0.000 0.196 28 D C 2.205 178.533 176.300 0.047 0.000 0.992 28 D CA 1.640 55.656 54.000 0.027 0.000 0.833 28 D CB -0.423 40.418 40.800 0.068 0.000 0.954 28 D HN 0.529 nan 8.370 nan 0.000 0.455 29 A N 0.834 123.699 122.820 0.075 0.000 1.898 29 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 29 A C 2.299 179.946 177.584 0.105 0.000 1.181 29 A CA 2.088 54.176 52.037 0.084 0.000 0.620 29 A CB -0.764 18.296 19.000 0.099 0.000 0.819 29 A HN 0.234 nan 8.150 nan 0.000 0.442 30 A N -0.173 122.719 122.820 0.119 0.000 1.902 30 A HA -0.176 4.142 4.320 -0.002 0.000 0.217 30 A C 1.922 179.631 177.584 0.209 0.000 1.181 30 A CA 1.717 53.873 52.037 0.199 0.000 0.623 30 A CB -0.522 18.574 19.000 0.160 0.000 0.818 30 A HN 0.630 nan 8.150 nan 0.000 0.443 31 E N -0.371 119.897 120.200 0.113 0.000 2.051 31 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 31 E C 2.015 178.636 176.600 0.034 0.000 0.991 31 E CA 1.365 57.806 56.400 0.070 0.000 0.799 31 E CB -0.181 29.534 29.700 0.025 0.000 0.748 31 E HN 0.728 nan 8.360 nan 0.000 0.449 32 E N 0.581 120.802 120.200 0.035 0.000 2.160 32 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 32 E C 1.527 178.131 176.600 0.007 0.000 0.991 32 E CA 0.910 57.321 56.400 0.018 0.000 0.810 32 E CB 0.025 29.741 29.700 0.026 0.000 0.742 32 E HN 0.260 nan 8.360 nan 0.000 0.466 33 Q N -0.967 118.856 119.800 0.038 0.000 2.280 33 Q HA 0.127 4.466 4.340 -0.002 0.000 0.202 33 Q C 0.643 176.540 176.000 -0.171 0.000 0.903 33 Q CA 0.342 56.154 55.803 0.014 0.000 0.948 33 Q CB 1.038 29.848 28.738 0.121 0.000 1.058 33 Q HN 0.385 nan 8.270 nan 0.000 0.493 34 G N -0.051 108.619 108.800 -0.217 0.000 2.176 34 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.232 34 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.232 34 G C -0.563 173.966 174.900 -0.619 0.000 0.986 34 G CA -0.505 44.335 45.100 -0.434 0.000 0.643 34 G HN 0.314 nan 8.290 nan 0.000 0.522 35 Y N 1.598 121.891 120.300 -0.011 0.000 2.326 35 Y HA 0.540 5.088 4.550 -0.003 0.000 0.331 35 Y C -0.239 175.697 175.900 0.060 0.000 0.962 35 Y CA -1.421 56.689 58.100 0.017 0.000 1.167 35 Y CB 1.368 39.856 38.460 0.047 0.000 1.148 35 Y HN -0.015 nan 8.280 nan 0.000 0.463 36 D N 4.274 124.804 120.400 0.217 0.000 2.304 36 D HA 0.454 5.093 4.640 -0.002 0.000 0.250 36 D C -0.471 175.952 176.300 0.205 0.000 1.107 36 D CA 0.144 54.259 54.000 0.191 0.000 0.885 36 D CB 1.395 42.283 40.800 0.146 0.000 1.192 36 D HN 0.451 nan 8.370 nan 0.000 0.436 37 L N 2.594 123.925 121.223 0.179 0.000 2.409 37 L HA 0.369 4.708 4.340 -0.002 0.000 0.262 37 L C -2.355 174.585 176.870 0.117 0.000 0.992 37 L CA -2.107 52.780 54.840 0.078 0.000 0.817 37 L CB 2.418 44.501 42.059 0.040 0.000 1.350 37 L HN 0.091 nan 8.230 nan 0.000 0.411 38 P HA 0.168 nan 4.420 nan 0.000 0.265 38 P C -1.166 176.189 177.300 0.092 0.000 1.193 38 P CA 0.335 63.411 63.100 -0.040 0.000 0.765 38 P CB 0.141 31.785 31.700 -0.093 0.000 0.823 39 F N -0.945 118.967 119.950 -0.063 0.000 2.719 39 F HA 0.647 5.173 4.527 -0.001 0.000 0.309 39 F C 0.026 175.788 175.800 -0.062 0.000 1.138 39 F CA -0.725 57.233 58.000 -0.070 0.000 0.943 39 F CB 0.648 39.611 39.000 -0.062 0.000 1.304 39 F HN 0.178 nan 8.300 nan 0.000 0.445 40 S N -0.159 115.609 115.700 0.113 0.000 4.098 40 S HA 0.044 4.513 4.470 -0.002 0.000 0.193 40 S C 1.578 176.260 174.600 0.136 0.000 1.049 40 S CA 0.691 58.890 58.200 -0.002 0.000 1.034 40 S CB -0.571 62.578 63.200 -0.084 0.000 1.380 40 S HN 1.121 nan 8.310 nan 0.000 0.629 41 C N 2.391 121.734 119.300 0.072 0.000 2.467 41 C HA 0.491 4.950 4.460 -0.002 0.000 0.279 41 C C 1.359 176.380 174.990 0.051 0.000 1.347 41 C CA 0.528 59.574 59.018 0.046 0.000 1.748 41 C CB -1.408 26.325 27.740 -0.011 0.000 1.977 41 C HN 0.747 nan 8.230 nan 0.000 0.501 42 R N -0.319 120.208 120.500 0.044 0.000 3.875 42 R HA -0.207 4.132 4.340 -0.002 0.000 0.321 42 R C 0.729 176.979 176.300 -0.084 0.000 1.196 42 R CA 0.682 56.749 56.100 -0.055 0.000 0.868 42 R CB -1.946 28.302 30.300 -0.087 0.000 1.333 42 R HN 0.834 nan 8.270 nan 0.000 0.522 43 A N -0.687 122.094 122.820 -0.063 0.000 2.551 43 A HA 0.504 4.823 4.320 -0.002 0.000 0.252 43 A C 1.313 178.859 177.584 -0.064 0.000 1.199 43 A CA 0.842 52.846 52.037 -0.056 0.000 0.972 43 A CB 0.877 19.869 19.000 -0.013 0.000 1.153 43 A HN 0.788 nan 8.150 nan 0.000 0.559 44 G N -1.242 107.507 108.800 -0.085 0.000 2.160 44 G HA2 0.003 3.961 3.960 -0.002 0.000 0.251 44 G HA3 0.003 3.961 3.960 -0.002 0.000 0.251 44 G C 0.752 175.667 174.900 0.025 0.000 1.008 44 G CA 0.510 45.578 45.100 -0.053 0.000 0.724 44 G HN 1.639 nan 8.290 nan 0.000 0.514 45 A N -1.148 121.677 122.820 0.008 0.000 2.503 45 A HA 0.666 4.984 4.320 -0.002 0.000 0.263 45 A C 1.234 178.784 177.584 -0.056 0.000 1.258 45 A CA 1.351 53.425 52.037 0.061 0.000 0.936 45 A CB -0.379 18.652 19.000 0.052 0.000 1.070 45 A HN 2.007 nan 8.150 nan 0.000 0.522 46 C N -2.862 116.256 119.300 -0.304 0.000 3.321 46 C HA 0.820 5.278 4.460 -0.002 0.000 0.363 46 C C 1.245 175.591 174.990 -1.073 0.000 1.705 46 C CA 0.362 58.902 59.018 -0.797 0.000 1.298 46 C CB 1.154 28.648 27.740 -0.409 0.000 2.086 46 C HN 0.568 nan 8.230 nan 0.000 0.438 47 S N -1.129 114.019 115.700 -0.921 0.000 2.603 47 S HA 0.108 4.577 4.470 -0.002 0.000 0.232 47 S C 0.987 175.508 174.600 -0.132 0.000 1.016 47 S CA 0.801 58.767 58.200 -0.389 0.000 0.976 47 S CB -0.614 62.536 63.200 -0.082 0.000 0.921 47 S HN 0.910 nan 8.310 nan 0.000 0.516 48 T N 2.677 117.136 114.554 -0.159 0.000 2.665 48 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 48 T C 2.009 176.686 174.700 -0.038 0.000 1.035 48 T CA 1.886 63.937 62.100 -0.082 0.000 1.151 48 T CB -1.175 67.637 68.868 -0.093 0.000 0.862 48 T HN 0.881 nan 8.240 nan 0.000 0.438 49 C N 1.997 121.281 119.300 -0.027 0.000 2.573 49 C HA 0.745 5.204 4.460 -0.002 0.000 0.273 49 C C 1.375 176.361 174.990 -0.006 0.000 1.346 49 C CA -1.662 57.348 59.018 -0.012 0.000 1.702 49 C CB -2.079 25.658 27.740 -0.004 0.000 1.751 49 C HN 0.506 nan 8.230 nan 0.000 0.583 50 A N 0.999 123.834 122.820 0.024 0.000 2.540 50 A HA 0.524 4.843 4.320 -0.002 0.000 0.239 50 A C 0.726 178.369 177.584 0.099 0.000 1.061 50 A CA 1.025 53.114 52.037 0.087 0.000 0.758 50 A CB -0.340 18.744 19.000 0.140 0.000 0.991 50 A HN 1.094 nan 8.150 nan 0.000 0.502 51 G N 0.507 109.375 108.800 0.115 0.000 2.733 51 G HA2 0.594 4.552 3.960 -0.002 0.000 0.288 51 G HA3 0.594 4.552 3.960 -0.002 0.000 0.288 51 G C -1.056 173.869 174.900 0.042 0.000 1.373 51 G CA -0.677 44.466 45.100 0.073 0.000 0.895 51 G HN 0.790 nan 8.290 nan 0.000 0.479 52 K N 0.623 120.981 120.400 -0.070 0.000 2.507 52 K HA 0.477 4.796 4.320 -0.002 0.000 0.252 52 K C -0.439 176.050 176.600 -0.184 0.000 0.943 52 K CA -0.640 55.484 56.287 -0.271 0.000 0.808 52 K CB 1.543 33.790 32.500 -0.422 0.000 1.142 52 K HN 0.380 nan 8.250 nan 0.000 0.426 53 L N 3.994 125.106 121.223 -0.184 0.000 2.461 53 L HA 0.057 4.395 4.340 -0.002 0.000 0.272 53 L C 0.977 177.777 176.870 -0.116 0.000 1.197 53 L CA -0.191 54.576 54.840 -0.121 0.000 0.836 53 L CB 1.094 43.091 42.059 -0.104 0.000 1.105 53 L HN 0.585 nan 8.230 nan 0.000 0.477 54 V N 0.438 120.303 119.914 -0.082 0.000 2.743 54 V HA 0.095 4.214 4.120 -0.002 0.000 0.237 54 V C 0.546 176.607 176.094 -0.056 0.000 1.113 54 V CA 0.937 63.197 62.300 -0.067 0.000 1.141 54 V CB 1.073 32.864 31.823 -0.054 0.000 0.873 54 V HN 0.915 nan 8.190 nan 0.000 0.486 55 S N -1.707 113.963 115.700 -0.050 0.000 2.651 55 S HA 0.786 5.254 4.470 -0.002 0.000 0.279 55 S C -0.054 174.515 174.600 -0.051 0.000 1.148 55 S CA -0.221 57.953 58.200 -0.044 0.000 0.837 55 S CB 1.768 64.949 63.200 -0.033 0.000 1.138 55 S HN 1.485 nan 8.310 nan 0.000 0.478 56 G N 0.356 109.123 108.800 -0.054 0.000 2.796 56 G HA2 0.285 4.244 3.960 -0.002 0.000 0.571 56 G HA3 0.285 4.244 3.960 -0.002 0.000 0.571 56 G C -0.308 174.542 174.900 -0.083 0.000 1.370 56 G CA -0.157 44.897 45.100 -0.076 0.000 0.856 56 G HN 2.104 nan 8.290 nan 0.000 0.538 57 T N -3.010 111.476 114.554 -0.113 0.000 2.906 57 T HA 0.944 5.293 4.350 -0.002 0.000 0.295 57 T C 0.091 174.729 174.700 -0.104 0.000 1.075 57 T CA 0.084 62.129 62.100 -0.092 0.000 1.005 57 T CB 1.865 70.684 68.868 -0.081 0.000 1.136 57 T HN 2.342 nan 8.240 nan 0.000 0.498 58 V N -1.616 118.268 119.914 -0.050 0.000 3.102 58 V HA 0.839 4.958 4.120 -0.002 0.000 0.312 58 V C -1.614 174.500 176.094 0.033 0.000 1.135 58 V CA -0.998 61.297 62.300 -0.008 0.000 1.022 58 V CB 2.039 33.866 31.823 0.008 0.000 1.056 58 V HN 1.040 nan 8.190 nan 0.000 0.436 59 D N 2.208 122.670 120.400 0.103 0.000 2.414 59 D HA 0.415 5.053 4.640 -0.002 0.000 0.232 59 D C -0.114 176.275 176.300 0.149 0.000 1.070 59 D CA -0.217 53.866 54.000 0.139 0.000 0.839 59 D CB 1.791 42.720 40.800 0.215 0.000 1.079 59 D HN 0.873 nan 8.370 nan 0.000 0.521 60 Q N 1.815 121.666 119.800 0.084 0.000 2.217 60 Q HA 0.173 4.512 4.340 -0.002 0.000 0.340 60 Q C 0.542 176.572 176.000 0.050 0.000 0.893 60 Q CA -0.506 55.321 55.803 0.040 0.000 1.142 60 Q CB 0.343 29.080 28.738 -0.002 0.000 1.288 60 Q HN 0.249 nan 8.270 nan 0.000 0.426 61 S N -0.230 115.526 115.700 0.093 0.000 2.465 61 S HA -0.180 4.289 4.470 -0.002 0.000 0.241 61 S C 0.888 175.530 174.600 0.071 0.000 1.000 61 S CA 1.419 59.668 58.200 0.082 0.000 0.964 61 S CB -0.075 63.182 63.200 0.095 0.000 0.763 61 S HN 0.435 nan 8.310 nan 0.000 0.512 62 D N 1.274 121.716 120.400 0.070 0.000 2.323 62 D HA 0.050 4.689 4.640 -0.002 0.000 0.209 62 D C 0.972 177.282 176.300 0.016 0.000 0.973 62 D CA 0.433 54.465 54.000 0.053 0.000 0.874 62 D CB -0.186 40.649 40.800 0.059 0.000 0.930 62 D HN 0.843 nan 8.370 nan 0.000 0.521 63 Q N 0.596 120.398 119.800 0.003 0.000 2.421 63 Q HA 0.213 4.552 4.340 -0.002 0.000 0.255 63 Q C 0.590 176.614 176.000 0.039 0.000 1.013 63 Q CA 0.176 55.986 55.803 0.011 0.000 0.895 63 Q CB 1.042 29.788 28.738 0.014 0.000 1.271 63 Q HN -0.086 nan 8.270 nan 0.000 0.460 64 S N 0.679 116.420 115.700 0.069 0.000 2.820 64 S HA 0.132 4.600 4.470 -0.002 0.000 0.265 64 S C 0.486 175.140 174.600 0.091 0.000 1.043 64 S CA -0.360 57.879 58.200 0.065 0.000 1.245 64 S CB -0.380 62.854 63.200 0.057 0.000 1.187 64 S HN 0.606 nan 8.310 nan 0.000 0.673 65 F N 2.823 122.763 119.950 -0.017 0.000 2.317 65 F HA 0.501 5.027 4.527 -0.002 0.000 0.293 65 F C 0.446 176.226 175.800 -0.034 0.000 1.085 65 F CA 0.045 58.034 58.000 -0.019 0.000 1.390 65 F CB 0.036 39.029 39.000 -0.012 0.000 1.077 65 F HN 0.067 nan 8.300 nan 0.000 0.517 66 L N 2.095 123.316 121.223 -0.003 0.000 2.416 66 L HA 0.151 4.489 4.340 -0.002 0.000 0.272 66 L C -0.195 176.597 176.870 -0.131 0.000 1.161 66 L CA -0.690 54.097 54.840 -0.089 0.000 0.845 66 L CB 0.226 42.307 42.059 0.036 0.000 1.119 66 L HN 0.220 nan 8.230 nan 0.000 0.464 67 D N 0.447 120.743 120.400 -0.173 0.000 2.387 67 D HA 0.023 4.662 4.640 -0.002 0.000 0.251 67 D C 0.810 177.069 176.300 -0.068 0.000 1.141 67 D CA -0.586 53.336 54.000 -0.130 0.000 0.987 67 D CB 0.546 41.253 40.800 -0.154 0.000 1.116 67 D HN 0.614 nan 8.370 nan 0.000 0.491 68 D N 0.133 120.502 120.400 -0.053 0.000 2.158 68 D HA -0.264 4.375 4.640 -0.002 0.000 0.197 68 D C 0.719 177.009 176.300 -0.015 0.000 0.995 68 D CA 1.191 55.174 54.000 -0.027 0.000 0.846 68 D CB -0.251 40.534 40.800 -0.024 0.000 0.941 68 D HN 0.414 nan 8.370 nan 0.000 0.456 69 D N 0.732 121.115 120.400 -0.028 0.000 2.123 69 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 69 D C 2.307 178.617 176.300 0.018 0.000 0.976 69 D CA 0.717 54.710 54.000 -0.013 0.000 0.831 69 D CB -0.209 40.572 40.800 -0.031 0.000 0.974 69 D HN 0.403 nan 8.370 nan 0.000 0.469 70 Q N 0.210 120.010 119.800 0.001 0.000 2.167 70 Q HA -0.056 4.282 4.340 -0.002 0.000 0.202 70 Q C 2.391 178.500 176.000 0.182 0.000 0.970 70 Q CA 0.629 56.473 55.803 0.069 0.000 0.855 70 Q CB 0.098 28.797 28.738 -0.065 0.000 0.911 70 Q HN 0.319 nan 8.270 nan 0.000 0.438 71 I N 0.679 121.300 120.570 0.086 0.000 2.142 71 I HA -0.275 3.893 4.170 -0.002 0.000 0.240 71 I C 2.200 178.353 176.117 0.059 0.000 1.078 71 I CA 1.228 62.574 61.300 0.076 0.000 1.343 71 I CB -0.210 37.812 38.000 0.037 0.000 1.046 71 I HN 0.233 nan 8.210 nan 0.000 0.405 72 E N 0.685 120.911 120.200 0.043 0.000 2.130 72 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 72 E C 2.160 178.777 176.600 0.029 0.000 0.998 72 E CA 1.328 57.743 56.400 0.026 0.000 0.806 72 E CB -0.145 29.566 29.700 0.018 0.000 0.738 72 E HN 0.524 nan 8.360 nan 0.000 0.459 73 A N -0.158 122.707 122.820 0.074 0.000 2.216 73 A HA 0.064 4.383 4.320 -0.002 0.000 0.214 73 A C 1.742 179.294 177.584 -0.054 0.000 1.160 73 A CA 1.245 53.325 52.037 0.071 0.000 0.725 73 A CB -0.258 18.879 19.000 0.228 0.000 0.784 73 A HN 0.398 nan 8.150 nan 0.000 0.472 74 G N -3.055 105.715 108.800 -0.050 0.000 2.179 74 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.220 74 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.220 74 G C -0.047 174.710 174.900 -0.238 0.000 0.990 74 G CA 0.014 45.022 45.100 -0.153 0.000 0.646 74 G HN 0.395 nan 8.290 nan 0.000 0.517 75 Y N 0.108 120.406 120.300 -0.003 0.000 2.425 75 Y HA 0.486 5.034 4.550 -0.002 0.000 0.331 75 Y C 0.796 176.698 175.900 0.004 0.000 1.157 75 Y CA -0.205 57.898 58.100 0.005 0.000 1.372 75 Y CB 1.422 39.889 38.460 0.012 0.000 1.253 75 Y HN 0.078 nan 8.280 nan 0.000 0.536 76 V N 4.982 124.975 119.914 0.130 0.000 2.709 76 V HA 0.309 4.428 4.120 -0.002 0.000 0.308 76 V C -0.518 175.611 176.094 0.058 0.000 1.062 76 V CA -1.169 61.169 62.300 0.063 0.000 0.901 76 V CB 2.145 33.973 31.823 0.008 0.000 1.003 76 V HN 0.537 nan 8.190 nan 0.000 0.425 77 L N 4.092 125.328 121.223 0.021 0.000 2.288 77 L HA 0.239 4.577 4.340 -0.002 0.000 0.283 77 L C 1.816 178.636 176.870 -0.084 0.000 1.072 77 L CA -0.173 54.658 54.840 -0.016 0.000 0.862 77 L CB 1.282 43.331 42.059 -0.017 0.000 1.245 77 L HN 0.986 nan 8.230 nan 0.000 0.432 78 T N -2.775 111.738 114.554 -0.068 0.000 2.849 78 T HA -0.238 4.111 4.350 -0.002 0.000 0.270 78 T C 1.852 176.448 174.700 -0.173 0.000 1.066 78 T CA 1.349 63.394 62.100 -0.092 0.000 1.130 78 T CB -0.561 68.277 68.868 -0.051 0.000 0.864 78 T HN 0.831 nan 8.240 nan 0.000 0.481 79 C N 1.709 120.887 119.300 -0.204 0.000 2.419 79 C HA 0.268 4.727 4.460 -0.002 0.000 0.283 79 C C 2.024 176.588 174.990 -0.711 0.000 1.373 79 C CA 0.054 58.879 59.018 -0.320 0.000 1.781 79 C CB -1.713 25.890 27.740 -0.229 0.000 1.886 79 C HN 0.625 nan 8.230 nan 0.000 0.520 80 V N -2.191 117.291 119.914 -0.721 0.000 2.991 80 V HA 0.720 4.838 4.120 -0.002 0.000 0.355 80 V C 0.387 176.088 176.094 -0.655 0.000 1.384 80 V CA 0.231 61.843 62.300 -1.148 0.000 1.171 80 V CB -0.988 30.482 31.823 -0.589 0.000 1.190 80 V HN 0.616 nan 8.190 nan 0.000 0.540 81 A N 0.280 122.857 122.820 -0.405 0.000 2.303 81 A HA 0.858 5.177 4.320 -0.002 0.000 0.320 81 A C -1.131 176.426 177.584 -0.046 0.000 1.192 81 A CA -0.475 51.472 52.037 -0.150 0.000 0.821 81 A CB 0.700 19.656 19.000 -0.074 0.000 1.188 81 A HN 0.407 nan 8.150 nan 0.000 0.492 82 Y N 2.975 123.404 120.300 0.214 0.000 2.334 82 Y HA 0.473 5.022 4.550 -0.002 0.000 0.328 82 Y C -1.971 173.970 175.900 0.068 0.000 1.130 82 Y CA -2.364 55.834 58.100 0.164 0.000 1.163 82 Y CB 1.231 39.761 38.460 0.117 0.000 1.207 82 Y HN 0.477 nan 8.280 nan 0.000 0.471 83 P HA 0.154 nan 4.420 nan 0.000 0.282 83 P C 0.119 177.302 177.300 -0.196 0.000 1.249 83 P CA -0.440 62.658 63.100 -0.003 0.000 0.806 83 P CB 1.283 32.988 31.700 0.009 0.000 0.984 84 T N -2.381 111.942 114.554 -0.385 0.000 3.084 84 T HA 0.349 4.698 4.350 -0.002 0.000 0.270 84 T C 0.478 174.682 174.700 -0.826 0.000 1.008 84 T CA -0.129 61.712 62.100 -0.431 0.000 0.900 84 T CB -0.454 68.332 68.868 -0.137 0.000 1.084 84 T HN 0.625 nan 8.240 nan 0.000 0.538 85 S N -0.342 114.615 115.700 -1.237 0.000 2.669 85 S HA 0.449 4.917 4.470 -0.002 0.000 0.266 85 S C -2.281 171.926 174.600 -0.654 0.000 1.149 85 S CA -0.965 56.681 58.200 -0.924 0.000 0.842 85 S CB 0.588 63.594 63.200 -0.323 0.000 1.160 85 S HN -0.013 nan 8.310 nan 0.000 0.487 86 D N 0.528 120.858 120.400 -0.116 0.000 2.389 86 D HA 0.613 5.252 4.640 -0.002 0.000 0.247 86 D C -0.435 175.840 176.300 -0.042 0.000 1.128 86 D CA 0.230 54.254 54.000 0.040 0.000 0.884 86 D CB 1.337 42.194 40.800 0.094 0.000 1.194 86 D HN 0.507 nan 8.370 nan 0.000 0.441 87 V N 2.069 121.971 119.914 -0.020 0.000 3.001 87 V HA 0.520 4.639 4.120 -0.002 0.000 0.314 87 V C -0.289 175.795 176.094 -0.017 0.000 1.099 87 V CA -0.830 61.448 62.300 -0.036 0.000 0.989 87 V CB 2.507 34.301 31.823 -0.049 0.000 1.040 87 V HN 0.240 nan 8.190 nan 0.000 0.434 88 V N 4.933 124.829 119.914 -0.029 0.000 2.525 88 V HA 0.596 4.715 4.120 -0.002 0.000 0.299 88 V C -0.740 175.329 176.094 -0.041 0.000 1.034 88 V CA -0.405 61.878 62.300 -0.029 0.000 0.863 88 V CB 1.582 33.389 31.823 -0.027 0.000 0.999 88 V HN 0.674 nan 8.190 nan 0.000 0.423 89 I N 2.087 122.633 120.570 -0.040 0.000 2.769 89 I HA 0.592 4.761 4.170 -0.002 0.000 0.298 89 I C -0.679 175.417 176.117 -0.035 0.000 1.128 89 I CA -0.975 60.298 61.300 -0.044 0.000 1.031 89 I CB 2.127 40.105 38.000 -0.036 0.000 1.235 89 I HN 0.556 nan 8.210 nan 0.000 0.423 90 Q N 3.236 123.016 119.800 -0.033 0.000 2.274 90 Q HA 0.456 4.795 4.340 -0.002 0.000 0.256 90 Q C 0.154 176.169 176.000 0.025 0.000 0.927 90 Q CA -0.497 55.301 55.803 -0.008 0.000 0.939 90 Q CB 1.997 30.728 28.738 -0.012 0.000 1.201 90 Q HN 0.811 nan 8.270 nan 0.000 0.426 91 T N -1.556 113.039 114.554 0.068 0.000 2.862 91 T HA 0.265 4.614 4.350 -0.002 0.000 0.276 91 T C -0.194 174.637 174.700 0.217 0.000 0.974 91 T CA -0.643 61.514 62.100 0.094 0.000 0.966 91 T CB 0.430 69.344 68.868 0.076 0.000 1.072 91 T HN 0.825 nan 8.240 nan 0.000 0.538 92 H N -0.528 118.568 119.070 0.042 0.000 2.765 92 H HA -0.063 4.492 4.556 -0.003 0.000 0.332 92 H C -0.036 175.332 175.328 0.067 0.000 1.180 92 H CA 0.413 56.489 56.048 0.047 0.000 1.142 92 H CB -1.298 28.483 29.762 0.031 0.000 1.576 92 H HN 0.400 nan 8.280 nan 0.000 0.420 93 K N 0.600 121.108 120.400 0.179 0.000 2.455 93 K HA 0.075 4.394 4.320 -0.002 0.000 0.206 93 K C 1.647 178.360 176.600 0.188 0.000 1.027 93 K CA 0.264 56.676 56.287 0.208 0.000 1.113 93 K CB 0.637 33.311 32.500 0.290 0.000 0.850 93 K HN 0.652 nan 8.250 nan 0.000 0.503 94 E N 2.078 122.367 120.200 0.148 0.000 2.070 94 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 94 E C 1.060 177.773 176.600 0.189 0.000 1.004 94 E CA 1.519 58.006 56.400 0.145 0.000 0.805 94 E CB 0.258 30.011 29.700 0.087 0.000 0.744 94 E HN 0.294 nan 8.360 nan 0.000 0.451 95 E N 0.284 120.568 120.200 0.141 0.000 2.070 95 E HA -0.241 4.107 4.350 -0.002 0.000 0.197 95 E C 1.906 178.618 176.600 0.186 0.000 1.004 95 E CA 1.437 57.922 56.400 0.142 0.000 0.805 95 E CB -0.252 29.500 29.700 0.086 0.000 0.744 95 E HN 0.327 nan 8.360 nan 0.000 0.451 96 D N 0.484 120.963 120.400 0.132 0.000 2.280 96 D HA -0.148 4.490 4.640 -0.002 0.000 0.206 96 D C 1.283 177.552 176.300 -0.052 0.000 0.988 96 D CA 0.726 54.771 54.000 0.076 0.000 0.886 96 D CB -0.086 40.804 40.800 0.150 0.000 0.914 96 D HN 0.150 nan 8.370 nan 0.000 0.473 97 L N -0.302 120.921 121.223 -0.000 0.000 2.682 97 L HA 0.071 4.410 4.340 -0.002 0.000 0.240 97 L C -0.296 176.331 176.870 -0.405 0.000 1.178 97 L CA 0.012 54.708 54.840 -0.240 0.000 0.970 97 L CB -0.351 41.587 42.059 -0.201 0.000 1.179 97 L HN -0.009 nan 8.230 nan 0.000 0.435 98 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 98 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758