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 1fxr_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARKFYVDQDE CIACESCVEI APGAFAMDPE IEKAYVKDVE GASQEEVEEA DATA SEQUENCE MDTCPVQCIH WEDE 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 0.000 177.647 177.584 0.106 0.000 1.274 1 A CA 0.000 52.076 52.037 0.064 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 R N 1.336 121.940 120.500 0.173 0.000 2.539 2 R HA 0.605 4.948 4.340 0.004 0.000 0.275 2 R C -0.677 175.792 176.300 0.281 0.000 1.077 2 R CA 0.488 56.782 56.100 0.322 0.000 1.097 2 R CB 0.327 30.975 30.300 0.579 0.000 1.018 2 R HN 0.442 nan 8.270 nan 0.000 0.483 3 K N 2.980 123.610 120.400 0.384 0.000 2.471 3 K HA 0.459 4.781 4.320 0.004 0.000 0.252 3 K C -1.280 175.590 176.600 0.451 0.000 0.938 3 K CA -0.651 55.783 56.287 0.245 0.000 0.796 3 K CB 1.598 34.230 32.500 0.219 0.000 1.161 3 K HN 0.506 nan 8.250 nan 0.000 0.425 4 F N 0.509 120.574 119.950 0.192 0.000 2.678 4 F HA 0.640 5.167 4.527 0.001 0.000 0.308 4 F C -1.323 174.522 175.800 0.076 0.000 1.118 4 F CA -1.325 56.679 58.000 0.007 0.000 0.959 4 F CB 0.852 39.608 39.000 -0.407 0.000 1.305 4 F HN 0.524 nan 8.300 nan 0.000 0.443 5 Y N -0.735 119.616 120.300 0.086 0.000 2.670 5 Y HA 0.825 5.376 4.550 0.003 0.000 0.334 5 Y C -2.143 173.857 175.900 0.167 0.000 1.185 5 Y CA -1.954 56.184 58.100 0.063 0.000 1.053 5 Y CB 1.044 39.533 38.460 0.049 0.000 1.298 5 Y HN 0.574 nan 8.280 nan 0.000 0.459 6 V N 1.855 121.938 119.914 0.281 0.000 2.427 6 V HA 0.240 4.362 4.120 0.004 0.000 0.286 6 V C -0.784 175.501 176.094 0.317 0.000 1.034 6 V CA -0.468 61.954 62.300 0.203 0.000 0.893 6 V CB 1.396 33.355 31.823 0.226 0.000 0.982 6 V HN 0.795 nan 8.190 nan 0.000 0.452 7 D N 3.535 124.096 120.400 0.269 0.000 2.393 7 D HA 0.154 4.796 4.640 0.004 0.000 0.232 7 D C 1.011 177.419 176.300 0.179 0.000 1.192 7 D CA 0.116 54.294 54.000 0.298 0.000 0.882 7 D CB 1.164 42.161 40.800 0.329 0.000 1.038 7 D HN 0.552 nan 8.370 nan 0.000 0.499 8 Q N 1.995 121.892 119.800 0.163 0.000 2.291 8 Q HA -0.115 4.227 4.340 0.004 0.000 0.205 8 Q C 0.687 176.737 176.000 0.084 0.000 0.970 8 Q CA 0.777 56.650 55.803 0.116 0.000 0.876 8 Q CB 0.307 29.110 28.738 0.109 0.000 0.935 8 Q HN 0.554 nan 8.270 nan 0.000 0.455 9 D N 0.640 121.089 120.400 0.081 0.000 2.221 9 D HA -0.149 4.493 4.640 0.004 0.000 0.204 9 D C 1.467 177.800 176.300 0.054 0.000 0.982 9 D CA 1.071 55.107 54.000 0.060 0.000 0.857 9 D CB 0.165 41.000 40.800 0.057 0.000 0.934 9 D HN 0.207 nan 8.370 nan 0.000 0.475 10 E N -0.512 119.727 120.200 0.065 0.000 2.431 10 E HA 0.017 4.370 4.350 0.004 0.000 0.200 10 E C 0.452 177.071 176.600 0.032 0.000 0.995 10 E CA -0.163 56.267 56.400 0.050 0.000 0.915 10 E CB 0.055 29.794 29.700 0.065 0.000 0.930 10 E HN 0.124 nan 8.360 nan 0.000 0.496 11 C N 2.725 122.048 119.300 0.038 0.000 2.590 11 C HA 0.041 4.504 4.460 0.004 0.000 0.411 11 C C 1.869 176.866 174.990 0.013 0.000 1.420 11 C CA -0.251 58.779 59.018 0.021 0.000 1.643 11 C CB -1.146 26.618 27.740 0.040 0.000 2.528 11 C HN 0.371 nan 8.230 nan 0.000 0.606 12 I N 4.514 125.082 120.570 -0.004 0.000 3.858 12 I HA 0.357 4.529 4.170 0.004 0.000 0.325 12 I C 1.375 177.488 176.117 -0.007 0.000 1.403 12 I CA 0.386 61.684 61.300 -0.004 0.000 1.169 12 I CB -0.764 37.230 38.000 -0.011 0.000 1.077 12 I HN 0.849 nan 8.210 nan 0.000 0.403 13 A N 1.322 124.140 122.820 -0.004 0.000 2.739 13 A HA -0.336 3.987 4.320 0.004 0.000 0.295 13 A C 1.964 179.537 177.584 -0.019 0.000 1.477 13 A CA 1.326 53.360 52.037 -0.005 0.000 0.931 13 A CB -2.564 16.441 19.000 0.009 0.000 0.959 13 A HN 1.085 nan 8.150 nan 0.000 0.555 14 C N -2.259 117.021 119.300 -0.034 0.000 2.401 14 C HA 0.044 4.507 4.460 0.004 0.000 0.286 14 C C 1.470 176.430 174.990 -0.050 0.000 1.332 14 C CA 1.329 60.322 59.018 -0.042 0.000 1.795 14 C CB -1.286 26.422 27.740 -0.054 0.000 1.922 14 C HN 1.011 nan 8.230 nan 0.000 0.520 15 E N -0.546 119.618 120.200 -0.060 0.000 3.799 15 E HA -0.262 4.091 4.350 0.004 0.000 0.320 15 E C 1.405 177.946 176.600 -0.097 0.000 0.760 15 E CA 0.846 57.205 56.400 -0.068 0.000 1.153 15 E CB -1.747 27.929 29.700 -0.039 0.000 1.589 15 E HN 0.830 nan 8.360 nan 0.000 0.448 16 S N -0.032 115.599 115.700 -0.115 0.000 2.365 16 S HA -0.303 4.170 4.470 0.004 0.000 0.225 16 S C 2.351 176.834 174.600 -0.194 0.000 1.039 16 S CA 1.658 59.779 58.200 -0.132 0.000 1.033 16 S CB -0.626 62.496 63.200 -0.129 0.000 0.887 16 S HN 0.684 nan 8.310 nan 0.000 0.447 17 C N 1.901 121.010 119.300 -0.318 0.000 2.413 17 C HA 0.002 4.464 4.460 0.004 0.000 0.277 17 C C 2.607 177.385 174.990 -0.355 0.000 1.265 17 C CA 0.530 59.213 59.018 -0.558 0.000 1.752 17 C CB -1.923 25.162 27.740 -1.093 0.000 1.998 17 C HN 0.502 nan 8.230 nan 0.000 0.489 18 V N -0.420 119.392 119.914 -0.170 0.000 2.951 18 V HA 0.016 4.139 4.120 0.004 0.000 0.255 18 V C 2.260 178.345 176.094 -0.014 0.000 1.088 18 V CA 1.878 64.171 62.300 -0.012 0.000 1.109 18 V CB -0.910 30.915 31.823 0.003 0.000 0.724 18 V HN 0.578 nan 8.190 nan 0.000 0.471 19 E N 0.650 120.820 120.200 -0.051 0.000 2.072 19 E HA -0.002 4.351 4.350 0.004 0.000 0.190 19 E C 2.122 178.705 176.600 -0.029 0.000 0.982 19 E CA 1.724 58.103 56.400 -0.035 0.000 0.803 19 E CB -0.170 29.503 29.700 -0.046 0.000 0.755 19 E HN 0.648 nan 8.360 nan 0.000 0.453 20 I N 0.312 120.852 120.570 -0.051 0.000 2.233 20 I HA -0.114 4.059 4.170 0.004 0.000 0.243 20 I C 1.024 177.148 176.117 0.012 0.000 1.093 20 I CA 0.597 61.876 61.300 -0.036 0.000 1.380 20 I CB 0.240 38.195 38.000 -0.075 0.000 1.067 20 I HN -0.040 nan 8.210 nan 0.000 0.413 21 A N 1.022 123.880 122.820 0.064 0.000 3.105 21 A HA 0.386 4.708 4.320 0.004 0.000 0.336 21 A C -1.801 175.895 177.584 0.187 0.000 1.042 21 A CA -1.025 51.106 52.037 0.157 0.000 0.851 21 A CB -0.276 18.893 19.000 0.282 0.000 1.068 21 A HN 0.034 nan 8.150 nan 0.000 0.477 22 P HA -0.081 nan 4.420 nan 0.000 0.226 22 P C 1.369 178.698 177.300 0.048 0.000 1.153 22 P CA 1.623 64.766 63.100 0.071 0.000 0.777 22 P CB 0.203 31.926 31.700 0.038 0.000 0.794 23 G N -0.258 108.568 108.800 0.043 0.000 2.623 23 G HA2 0.095 4.057 3.960 0.004 0.000 0.214 23 G HA3 0.095 4.057 3.960 0.004 0.000 0.214 23 G C 1.480 176.369 174.900 -0.018 0.000 1.138 23 G CA 0.696 45.804 45.100 0.014 0.000 0.794 23 G HN 0.375 nan 8.290 nan 0.000 0.535 24 A N -0.522 122.285 122.820 -0.022 0.000 2.055 24 A HA 0.660 4.982 4.320 0.004 0.000 0.205 24 A C 0.214 177.548 177.584 -0.417 0.000 1.235 24 A CA 0.022 51.946 52.037 -0.188 0.000 0.822 24 A CB 0.331 19.229 19.000 -0.170 0.000 0.903 24 A HN 0.141 nan 8.150 nan 0.000 0.473 25 F N -0.914 118.993 119.950 -0.071 0.000 2.522 25 F HA 0.744 5.274 4.527 0.005 0.000 0.324 25 F C 0.307 175.973 175.800 -0.222 0.000 1.077 25 F CA -0.475 57.427 58.000 -0.163 0.000 0.944 25 F CB 2.096 41.035 39.000 -0.101 0.000 1.175 25 F HN 0.150 nan 8.300 nan 0.000 0.468 26 A N 2.576 125.276 122.820 -0.201 0.000 2.587 26 A HA 0.822 5.144 4.320 0.004 0.000 0.293 26 A C -1.241 176.281 177.584 -0.102 0.000 1.087 26 A CA -0.883 51.049 52.037 -0.174 0.000 0.692 26 A CB 1.572 20.438 19.000 -0.223 0.000 1.291 26 A HN 0.575 nan 8.150 nan 0.000 0.407 27 M N 2.014 121.641 119.600 0.045 0.000 2.216 27 M HA 0.230 4.713 4.480 0.004 0.000 0.356 27 M C -0.488 175.961 176.300 0.249 0.000 1.205 27 M CA -0.459 54.917 55.300 0.127 0.000 1.122 27 M CB 0.728 33.376 32.600 0.080 0.000 1.571 27 M HN 0.764 nan 8.290 nan 0.000 0.464 28 D N 6.109 126.695 120.400 0.311 0.000 2.365 28 D HA 0.200 4.842 4.640 0.004 0.000 0.237 28 D C -1.596 174.769 176.300 0.108 0.000 1.190 28 D CA -1.832 52.296 54.000 0.214 0.000 0.867 28 D CB 1.297 42.163 40.800 0.110 0.000 1.050 28 D HN 0.281 nan 8.370 nan 0.000 0.491 29 P HA -0.142 nan 4.420 nan 0.000 0.220 29 P C 1.146 178.467 177.300 0.035 0.000 1.148 29 P CA 0.752 63.885 63.100 0.054 0.000 0.803 29 P CB 0.546 32.274 31.700 0.047 0.000 0.782 30 E N 0.481 120.696 120.200 0.026 0.000 2.072 30 E HA -0.129 4.223 4.350 0.004 0.000 0.191 30 E C 1.910 178.518 176.600 0.014 0.000 0.985 30 E CA 1.196 57.604 56.400 0.012 0.000 0.801 30 E CB -0.221 29.478 29.700 -0.002 0.000 0.750 30 E HN 0.338 nan 8.360 nan 0.000 0.452 31 I N -2.921 117.661 120.570 0.020 0.000 4.082 31 I HA 0.251 4.423 4.170 0.004 0.000 0.337 31 I C -0.332 175.805 176.117 0.034 0.000 1.352 31 I CA -0.207 61.106 61.300 0.022 0.000 1.097 31 I CB 0.257 38.269 38.000 0.018 0.000 1.048 31 I HN -0.140 nan 8.210 nan 0.000 0.393 32 E N 1.990 122.216 120.200 0.042 0.000 2.197 32 E HA -0.209 4.144 4.350 0.004 0.000 0.184 32 E C -0.594 176.039 176.600 0.055 0.000 1.439 32 E CA 0.611 57.040 56.400 0.048 0.000 0.688 32 E CB -0.775 28.944 29.700 0.031 0.000 1.090 32 E HN 0.513 nan 8.360 nan 0.000 0.341 33 K N -0.297 120.153 120.400 0.084 0.000 2.435 33 K HA 0.734 5.057 4.320 0.004 0.000 0.251 33 K C -0.628 176.066 176.600 0.156 0.000 0.954 33 K CA -0.135 56.210 56.287 0.098 0.000 0.820 33 K CB 1.820 34.379 32.500 0.098 0.000 1.292 33 K HN 0.178 nan 8.250 nan 0.000 0.436 34 A N 1.404 124.308 122.820 0.140 0.000 2.302 34 A HA 0.660 4.982 4.320 0.004 0.000 0.285 34 A C -1.191 176.563 177.584 0.283 0.000 1.105 34 A CA -0.023 52.112 52.037 0.163 0.000 0.816 34 A CB 0.052 19.097 19.000 0.075 0.000 1.067 34 A HN 0.696 nan 8.150 nan 0.000 0.489 35 Y N -1.767 118.636 120.300 0.172 0.000 2.638 35 Y HA 0.590 5.143 4.550 0.004 0.000 0.335 35 Y C -1.106 174.863 175.900 0.115 0.000 1.155 35 Y CA -1.551 56.637 58.100 0.146 0.000 1.046 35 Y CB 0.649 39.155 38.460 0.077 0.000 1.303 35 Y HN 0.364 nan 8.280 nan 0.000 0.460 36 V N 3.494 123.369 119.914 -0.064 0.000 2.389 36 V HA 0.170 4.292 4.120 0.004 0.000 0.264 36 V C 0.722 176.657 176.094 -0.264 0.000 1.049 36 V CA -0.146 61.940 62.300 -0.357 0.000 0.932 36 V CB 0.561 32.127 31.823 -0.429 0.000 1.011 36 V HN 0.906 nan 8.190 nan 0.000 0.475 37 K N 2.181 122.353 120.400 -0.381 0.000 2.361 37 K HA 0.169 4.491 4.320 0.004 0.000 0.196 37 K C 0.089 176.622 176.600 -0.112 0.000 1.039 37 K CA 0.332 56.532 56.287 -0.146 0.000 1.001 37 K CB 0.548 32.944 32.500 -0.173 0.000 0.795 37 K HN 0.537 nan 8.250 nan 0.000 0.495 38 D N 0.028 120.312 120.400 -0.192 0.000 2.484 38 D HA 0.019 4.661 4.640 0.004 0.000 0.206 38 D C 0.043 176.228 176.300 -0.191 0.000 1.322 38 D CA -0.473 53.442 54.000 -0.141 0.000 0.913 38 D CB 1.872 42.627 40.800 -0.075 0.000 1.559 38 D HN -0.166 nan 8.370 nan 0.000 0.565 39 V N 3.258 123.030 119.914 -0.238 0.000 2.759 39 V HA -0.080 4.042 4.120 0.004 0.000 0.256 39 V C 1.400 177.528 176.094 0.057 0.000 1.080 39 V CA 1.468 63.593 62.300 -0.293 0.000 1.101 39 V CB 0.008 31.640 31.823 -0.319 0.000 0.698 39 V HN 0.471 nan 8.190 nan 0.000 0.477 40 E N -0.226 119.995 120.200 0.035 0.000 2.463 40 E HA 0.152 4.504 4.350 0.004 0.000 0.193 40 E C 1.828 178.465 176.600 0.063 0.000 1.041 40 E CA 0.582 57.027 56.400 0.075 0.000 0.879 40 E CB 0.361 30.087 29.700 0.043 0.000 0.997 40 E HN 0.549 nan 8.360 nan 0.000 0.478 41 G N 0.732 109.560 108.800 0.046 0.000 3.061 41 G HA2 0.289 4.251 3.960 0.004 0.000 0.208 41 G HA3 0.289 4.251 3.960 0.004 0.000 0.208 41 G C 0.408 175.339 174.900 0.051 0.000 1.175 41 G CA 0.626 45.742 45.100 0.027 0.000 0.812 41 G HN 0.242 nan 8.290 nan 0.000 0.523 42 A N -0.523 122.343 122.820 0.077 0.000 2.601 42 A HA 0.711 5.034 4.320 0.004 0.000 0.291 42 A C 0.030 177.654 177.584 0.065 0.000 1.075 42 A CA -0.039 52.038 52.037 0.067 0.000 0.671 42 A CB 0.465 19.509 19.000 0.075 0.000 1.277 42 A HN 0.767 nan 8.150 nan 0.000 0.417 43 S N -0.028 115.700 115.700 0.047 0.000 2.624 43 S HA 0.269 4.741 4.470 0.004 0.000 0.263 43 S C 0.985 175.613 174.600 0.048 0.000 1.287 43 S CA 0.333 58.561 58.200 0.047 0.000 0.990 43 S CB 0.905 64.125 63.200 0.034 0.000 0.950 43 S HN 0.839 nan 8.310 nan 0.000 0.561 44 Q N 0.146 119.983 119.800 0.061 0.000 2.135 44 Q HA -0.181 4.161 4.340 0.004 0.000 0.204 44 Q C 1.526 177.562 176.000 0.060 0.000 0.981 44 Q CA 1.630 57.483 55.803 0.083 0.000 0.856 44 Q CB -0.138 28.643 28.738 0.073 0.000 0.902 44 Q HN 0.743 nan 8.270 nan 0.000 0.425 45 E N 0.339 120.560 120.200 0.036 0.000 2.106 45 E HA -0.199 4.154 4.350 0.004 0.000 0.192 45 E C 1.645 178.249 176.600 0.008 0.000 0.984 45 E CA 1.009 57.423 56.400 0.023 0.000 0.806 45 E CB -0.183 29.526 29.700 0.015 0.000 0.750 45 E HN 0.501 nan 8.360 nan 0.000 0.458 46 E N 0.754 120.958 120.200 0.007 0.000 2.106 46 E HA -0.108 4.244 4.350 0.004 0.000 0.192 46 E C 2.041 178.630 176.600 -0.017 0.000 0.984 46 E CA 0.741 57.142 56.400 0.002 0.000 0.806 46 E CB 0.244 29.955 29.700 0.019 0.000 0.750 46 E HN -0.016 nan 8.360 nan 0.000 0.458 47 V N 1.360 121.241 119.914 -0.055 0.000 2.343 47 V HA -0.237 3.885 4.120 0.004 0.000 0.247 47 V C 2.052 178.041 176.094 -0.175 0.000 1.051 47 V CA 2.058 64.248 62.300 -0.183 0.000 1.036 47 V CB -0.472 31.061 31.823 -0.482 0.000 0.654 47 V HN 0.297 nan 8.190 nan 0.000 0.451 48 E N -0.180 119.980 120.200 -0.068 0.000 2.077 48 E HA -0.281 4.071 4.350 0.004 0.000 0.193 48 E C 2.269 178.831 176.600 -0.062 0.000 0.989 48 E CA 1.403 57.785 56.400 -0.029 0.000 0.800 48 E CB -0.134 29.591 29.700 0.042 0.000 0.746 48 E HN 0.685 nan 8.360 nan 0.000 0.452 49 E N 0.569 120.737 120.200 -0.054 0.000 2.058 49 E HA -0.245 4.107 4.350 0.004 0.000 0.194 49 E C 2.032 178.569 176.600 -0.105 0.000 0.997 49 E CA 1.149 57.511 56.400 -0.062 0.000 0.801 49 E CB -0.061 29.612 29.700 -0.045 0.000 0.746 49 E HN 0.226 nan 8.360 nan 0.000 0.450 50 A N 0.678 123.416 122.820 -0.136 0.000 1.898 50 A HA -0.170 4.152 4.320 0.004 0.000 0.216 50 A C 2.197 179.623 177.584 -0.263 0.000 1.181 50 A CA 1.573 53.470 52.037 -0.234 0.000 0.620 50 A CB -0.475 18.337 19.000 -0.313 0.000 0.819 50 A HN 0.282 nan 8.150 nan 0.000 0.442 51 M N -0.466 118.989 119.600 -0.241 0.000 2.086 51 M HA -0.166 4.316 4.480 0.004 0.000 0.261 51 M C 1.442 177.632 176.300 -0.183 0.000 1.067 51 M CA 1.739 56.888 55.300 -0.252 0.000 1.116 51 M CB -0.552 31.876 32.600 -0.287 0.000 1.348 51 M HN 0.304 nan 8.290 nan 0.000 0.407 52 D N -0.422 119.901 120.400 -0.128 0.000 2.178 52 D HA -0.083 4.559 4.640 0.004 0.000 0.202 52 D C 1.900 178.144 176.300 -0.094 0.000 0.974 52 D CA 1.334 55.281 54.000 -0.088 0.000 0.841 52 D CB -0.309 40.458 40.800 -0.056 0.000 0.953 52 D HN 0.314 nan 8.370 nan 0.000 0.478 53 T N 0.078 114.564 114.554 -0.113 0.000 2.985 53 T HA -0.082 4.271 4.350 0.004 0.000 0.266 53 T C 1.202 175.828 174.700 -0.124 0.000 1.076 53 T CA 0.101 62.136 62.100 -0.109 0.000 1.135 53 T CB -0.264 68.534 68.868 -0.116 0.000 0.890 53 T HN 0.209 nan 8.240 nan 0.000 0.480 54 C N 5.444 124.648 119.300 -0.160 0.000 2.531 54 C HA 0.057 4.519 4.460 0.004 0.000 0.401 54 C C -0.251 174.670 174.990 -0.115 0.000 1.473 54 C CA -1.874 57.047 59.018 -0.162 0.000 1.472 54 C CB 0.136 27.755 27.740 -0.202 0.000 2.429 54 C HN 0.365 nan 8.230 nan 0.000 0.620 55 P HA -0.139 nan 4.420 nan 0.000 0.217 55 P C 0.944 178.213 177.300 -0.053 0.000 1.148 55 P CA 2.209 65.271 63.100 -0.064 0.000 0.828 55 P CB -0.224 31.444 31.700 -0.054 0.000 0.783 56 V N -5.126 114.753 119.914 -0.059 0.000 3.376 56 V HA 0.237 4.359 4.120 0.004 0.000 0.313 56 V C 0.606 176.668 176.094 -0.052 0.000 1.393 56 V CA -0.281 61.995 62.300 -0.040 0.000 1.125 56 V CB -0.766 31.043 31.823 -0.023 0.000 1.037 56 V HN -0.073 nan 8.190 nan 0.000 0.440 57 Q N 0.780 120.524 119.800 -0.093 0.000 2.416 57 Q HA -0.260 4.082 4.340 0.004 0.000 0.319 57 Q C 1.082 176.947 176.000 -0.225 0.000 1.318 57 Q CA 1.266 56.983 55.803 -0.142 0.000 0.915 57 Q CB -2.021 26.673 28.738 -0.074 0.000 1.184 57 Q HN 1.141 nan 8.270 nan 0.000 0.444 58 C N -3.022 116.137 119.300 -0.235 0.000 2.974 58 C HA 0.501 4.963 4.460 0.004 0.000 0.282 58 C C 1.032 175.778 174.990 -0.407 0.000 1.292 58 C CA -0.689 58.204 59.018 -0.207 0.000 1.710 58 C CB -0.323 27.402 27.740 -0.025 0.000 2.036 58 C HN 0.408 nan 8.230 nan 0.000 0.629 59 I N 3.047 123.298 120.570 -0.531 0.000 2.321 59 I HA 0.403 4.576 4.170 0.004 0.000 0.291 59 I C -0.136 175.535 176.117 -0.745 0.000 0.998 59 I CA 0.123 61.153 61.300 -0.450 0.000 1.227 59 I CB 0.458 38.297 38.000 -0.269 0.000 1.368 59 I HN 0.368 nan 8.210 nan 0.000 0.466 60 H N 3.807 122.562 119.070 -0.525 0.000 2.731 60 H HA 0.292 4.850 4.556 0.004 0.000 0.368 60 H C -1.160 173.885 175.328 -0.472 0.000 1.168 60 H CA -0.717 55.038 56.048 -0.487 0.000 1.181 60 H CB 1.635 31.156 29.762 -0.402 0.000 1.743 60 H HN 0.500 nan 8.280 nan 0.000 0.547 61 W N 0.916 122.265 121.300 0.083 0.000 2.184 61 W HA 0.145 4.806 4.660 0.003 0.000 0.338 61 W C 0.667 177.320 176.519 0.223 0.000 1.257 61 W CA -0.152 57.285 57.345 0.153 0.000 1.243 61 W CB 0.585 30.115 29.460 0.117 0.000 1.122 61 W HN 0.523 nan 8.180 nan 0.000 0.585 62 E N 1.930 122.472 120.200 0.568 0.000 2.229 62 E HA 0.069 4.422 4.350 0.004 0.000 0.283 62 E C -0.051 176.737 176.600 0.314 0.000 1.030 62 E CA 0.542 57.211 56.400 0.450 0.000 0.836 62 E CB 0.555 30.469 29.700 0.357 0.000 1.068 62 E HN 0.448 nan 8.360 nan 0.000 0.401 63 D N 2.174 122.722 120.400 0.247 0.000 2.590 63 D HA -0.142 4.500 4.640 0.004 0.000 0.173 63 D C -0.404 175.986 176.300 0.151 0.000 0.839 63 D CA 0.330 54.425 54.000 0.158 0.000 0.951 63 D CB -0.613 40.257 40.800 0.115 0.000 1.049 63 D HN 0.637 nan 8.370 nan 0.000 0.477 64 E N 0.000 120.322 120.200 0.203 0.000 2.725 64 E HA 0.000 4.352 4.350 0.004 0.000 0.291 64 E CA 0.000 56.504 56.400 0.174 0.000 0.976 64 E CB 0.000 29.835 29.700 0.225 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440