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 2fif_1_D DATA FIRST_RESID 16 DATA SEQUENCE ELLCKKGCGY YGNPAWQGFC SKCWREEYHK ARQKQIQEDW ELAERLQREE DATA SEQUENCE EEAFASSQ 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.654 176.600 0.089 0.000 1.382 16 E CA 0.000 56.450 56.400 0.083 0.000 0.976 16 E CB 0.000 29.764 29.700 0.107 0.000 0.812 17 L N 1.809 123.145 121.223 0.188 0.000 2.688 17 L HA 0.450 4.790 4.340 0.000 0.000 0.234 17 L C -0.533 176.447 176.870 0.183 0.000 1.192 17 L CA 0.263 55.211 54.840 0.180 0.000 0.984 17 L CB -0.604 41.570 42.059 0.190 0.000 1.232 17 L HN 0.453 nan 8.230 nan 0.000 0.465 18 L N -0.361 120.871 121.223 0.015 0.000 2.506 18 L HA -0.058 4.282 4.340 0.000 0.000 0.281 18 L C 0.858 177.697 176.870 -0.052 0.000 1.228 18 L CA -0.189 54.552 54.840 -0.165 0.000 0.850 18 L CB 0.208 42.138 42.059 -0.215 0.000 1.110 18 L HN 0.214 nan 8.230 nan 0.000 0.496 19 C N 3.839 123.127 119.300 -0.019 0.000 2.538 19 C HA -0.049 4.411 4.460 0.000 0.000 0.408 19 C C 1.945 176.940 174.990 0.009 0.000 1.421 19 C CA -0.416 58.637 59.018 0.059 0.000 1.642 19 C CB -0.435 27.410 27.740 0.175 0.000 2.553 19 C HN 0.874 nan 8.230 nan 0.000 0.604 20 K N 2.875 123.216 120.400 -0.097 0.000 2.286 20 K HA -0.162 4.158 4.320 0.000 0.000 0.203 20 K C 1.898 178.523 176.600 0.042 0.000 1.045 20 K CA 1.517 57.720 56.287 -0.140 0.000 0.935 20 K CB -0.025 32.194 32.500 -0.468 0.000 0.737 20 K HN 0.695 nan 8.250 nan 0.000 0.460 21 K N -0.235 120.280 120.400 0.191 0.000 2.459 21 K HA -0.029 4.291 4.320 0.000 0.000 0.193 21 K C 0.573 177.252 176.600 0.132 0.000 1.030 21 K CA 0.527 56.955 56.287 0.235 0.000 1.026 21 K CB 0.351 33.048 32.500 0.329 0.000 0.809 21 K HN 0.320 nan 8.250 nan 0.000 0.504 22 G N 1.388 110.241 108.800 0.089 0.000 2.176 22 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 22 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 22 G C 0.756 175.688 174.900 0.052 0.000 1.024 22 G CA 0.397 45.525 45.100 0.045 0.000 0.755 22 G HN 0.485 nan 8.290 nan 0.000 0.507 23 C N -1.873 117.485 119.300 0.096 0.000 2.539 23 C HA 0.596 5.056 4.460 0.000 0.000 0.268 23 C C 2.395 177.445 174.990 0.100 0.000 1.395 23 C CA 0.932 60.028 59.018 0.130 0.000 1.757 23 C CB -0.659 27.206 27.740 0.207 0.000 1.851 23 C HN 2.328 nan 8.230 nan 0.000 0.545 24 G N -1.058 107.742 108.800 0.000 0.000 2.238 24 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 24 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 24 G C -0.194 174.521 174.900 -0.309 0.000 0.996 24 G CA 0.247 45.246 45.100 -0.168 0.000 0.632 24 G HN 0.591 nan 8.290 nan 0.000 0.503 25 Y N -0.350 119.907 120.300 -0.072 0.000 2.408 25 Y HA 0.685 5.235 4.550 0.000 0.000 0.324 25 Y C 0.675 176.510 175.900 -0.110 0.000 1.302 25 Y CA -0.760 57.325 58.100 -0.024 0.000 1.384 25 Y CB 0.549 39.065 38.460 0.094 0.000 1.367 25 Y HN 0.122 nan 8.280 nan 0.000 0.525 26 Y N -0.042 120.409 120.300 0.252 0.000 2.334 26 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 26 Y C 0.763 176.761 175.900 0.163 0.000 1.130 26 Y CA -0.768 57.422 58.100 0.149 0.000 1.163 26 Y CB 0.957 39.474 38.460 0.096 0.000 1.207 26 Y HN 0.641 nan 8.280 nan 0.000 0.471 27 G N 1.770 110.719 108.800 0.248 0.000 2.467 27 G HA2 0.127 4.087 3.960 0.000 0.000 0.257 27 G HA3 0.127 4.087 3.960 0.000 0.000 0.257 27 G C -0.839 174.131 174.900 0.118 0.000 1.227 27 G CA -0.746 44.464 45.100 0.184 0.000 0.835 27 G HN 0.766 nan 8.290 nan 0.000 0.556 28 N N 1.819 120.568 118.700 0.082 0.000 2.425 28 N HA 0.341 5.081 4.740 0.000 0.000 0.268 28 N C -1.494 173.895 175.510 -0.202 0.000 0.991 28 N CA -1.896 51.038 53.050 -0.193 0.000 0.931 28 N CB 2.259 40.354 38.487 -0.655 0.000 1.130 28 N HN 0.070 nan 8.380 nan 0.000 0.493 29 P HA -0.178 nan 4.420 nan 0.000 0.217 29 P C 0.342 177.521 177.300 -0.202 0.000 1.148 29 P CA 1.034 64.037 63.100 -0.162 0.000 0.834 29 P CB 0.208 31.819 31.700 -0.149 0.000 0.783 30 A N -2.692 119.905 122.820 -0.372 0.000 2.238 30 A HA -0.018 4.302 4.320 0.000 0.000 0.208 30 A C 0.730 178.071 177.584 -0.406 0.000 1.177 30 A CA 0.333 52.125 52.037 -0.408 0.000 0.804 30 A CB -0.825 17.854 19.000 -0.536 0.000 0.823 30 A HN 0.206 nan 8.150 nan 0.000 0.482 31 W N 0.069 121.149 121.300 -0.367 0.000 2.570 31 W HA 0.353 5.013 4.660 0.000 0.000 0.410 31 W C 0.096 176.577 176.519 -0.063 0.000 0.889 31 W CA -0.905 56.114 57.345 -0.545 0.000 2.386 31 W CB -1.247 27.750 29.460 -0.772 0.000 1.228 31 W HN 0.487 nan 8.180 nan 0.000 0.692 32 Q N 0.294 120.168 119.800 0.125 0.000 2.434 32 Q HA -0.237 4.103 4.340 0.000 0.000 0.299 32 Q C 1.371 177.316 176.000 -0.091 0.000 1.286 32 Q CA 1.224 57.083 55.803 0.094 0.000 0.872 32 Q CB -1.499 27.379 28.738 0.234 0.000 1.193 32 Q HN 0.668 nan 8.270 nan 0.000 0.466 33 G N -1.414 107.340 108.800 -0.077 0.000 2.148 33 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 33 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 33 G C -0.170 174.619 174.900 -0.185 0.000 0.981 33 G CA 0.379 45.385 45.100 -0.157 0.000 0.670 33 G HN 0.341 nan 8.290 nan 0.000 0.528 34 F N 0.620 120.691 119.950 0.203 0.000 2.399 34 F HA 0.622 5.149 4.527 0.000 0.000 0.328 34 F C 1.686 177.691 175.800 0.341 0.000 1.084 34 F CA -0.765 57.388 58.000 0.255 0.000 1.053 34 F CB 0.680 39.865 39.000 0.309 0.000 1.209 34 F HN 0.437 nan 8.300 nan 0.000 0.502 35 C N 0.060 119.666 119.300 0.510 0.000 2.470 35 C HA 0.409 4.869 4.460 0.000 0.000 0.350 35 C C 1.913 177.122 174.990 0.365 0.000 1.341 35 C CA 0.041 59.327 59.018 0.446 0.000 2.440 35 C CB 0.622 28.547 27.740 0.307 0.000 2.295 35 C HN 1.001 nan 8.230 nan 0.000 0.645 36 S N 0.765 116.609 115.700 0.241 0.000 2.368 36 S HA -0.234 4.236 4.470 0.000 0.000 0.225 36 S C 1.742 176.288 174.600 -0.091 0.000 1.030 36 S CA 1.843 59.971 58.200 -0.120 0.000 0.999 36 S CB -0.550 62.621 63.200 -0.048 0.000 0.844 36 S HN 0.873 nan 8.310 nan 0.000 0.459 37 K N 0.488 120.856 120.400 -0.053 0.000 2.103 37 K HA 0.179 4.499 4.320 0.000 0.000 0.204 37 K C 2.037 178.601 176.600 -0.060 0.000 1.052 37 K CA 1.304 57.539 56.287 -0.085 0.000 0.945 37 K CB -0.717 31.716 32.500 -0.110 0.000 0.722 37 K HN 0.553 nan 8.250 nan 0.000 0.443 38 C N -0.934 118.381 119.300 0.025 0.000 2.485 38 C HA 0.055 4.515 4.460 0.000 0.000 0.277 38 C C 2.124 177.055 174.990 -0.099 0.000 1.376 38 C CA -0.375 58.652 59.018 0.016 0.000 1.759 38 C CB -1.003 26.849 27.740 0.188 0.000 1.970 38 C HN 0.728 nan 8.230 nan 0.000 0.509 39 W N 2.085 123.273 121.300 -0.187 0.000 2.388 39 W HA -0.068 4.592 4.660 0.000 0.000 0.294 39 W C 2.466 178.825 176.519 -0.266 0.000 1.212 39 W CA 1.110 58.295 57.345 -0.266 0.000 1.271 39 W CB -0.512 28.769 29.460 -0.297 0.000 1.126 39 W HN 0.186 nan 8.180 nan 0.000 0.535 40 R N 0.098 120.321 120.500 -0.462 0.000 2.075 40 R HA -0.142 4.198 4.340 0.000 0.000 0.232 40 R C 2.166 178.292 176.300 -0.290 0.000 1.126 40 R CA 2.003 57.791 56.100 -0.520 0.000 0.963 40 R CB -0.360 29.711 30.300 -0.381 0.000 0.858 40 R HN 0.274 nan 8.270 nan 0.000 0.435 41 E N -0.012 120.054 120.200 -0.223 0.000 2.072 41 E HA -0.165 4.185 4.350 0.000 0.000 0.191 41 E C 1.888 178.402 176.600 -0.143 0.000 0.985 41 E CA 0.882 57.192 56.400 -0.150 0.000 0.801 41 E CB 0.121 29.745 29.700 -0.128 0.000 0.750 41 E HN 0.231 nan 8.360 nan 0.000 0.452 42 E N 0.064 120.108 120.200 -0.260 0.000 2.152 42 E HA -0.167 4.183 4.350 0.000 0.000 0.192 42 E C 1.810 178.321 176.600 -0.148 0.000 0.983 42 E CA 0.675 56.912 56.400 -0.272 0.000 0.818 42 E CB -0.207 29.125 29.700 -0.614 0.000 0.758 42 E HN 0.340 nan 8.360 nan 0.000 0.467 43 Y N 0.935 121.033 120.300 -0.336 0.000 2.242 43 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 43 Y C 2.443 178.224 175.900 -0.198 0.000 1.137 43 Y CA 2.031 59.945 58.100 -0.309 0.000 1.181 43 Y CB -0.376 37.710 38.460 -0.623 0.000 0.989 43 Y HN 0.173 nan 8.280 nan 0.000 0.527 44 H N -0.159 118.755 119.070 -0.261 0.000 2.357 44 H HA -0.066 4.490 4.556 0.000 0.000 0.301 44 H C 2.119 177.311 175.328 -0.227 0.000 1.082 44 H CA 2.163 58.053 56.048 -0.264 0.000 1.342 44 H CB -0.008 29.645 29.762 -0.183 0.000 1.389 44 H HN 0.234 nan 8.280 nan 0.000 0.511 45 K N -0.132 120.134 120.400 -0.222 0.000 2.026 45 K HA -0.065 4.255 4.320 0.000 0.000 0.208 45 K C 2.394 178.855 176.600 -0.231 0.000 1.048 45 K CA 1.118 57.273 56.287 -0.219 0.000 0.929 45 K CB -0.159 32.281 32.500 -0.101 0.000 0.713 45 K HN 0.373 nan 8.250 nan 0.000 0.439 46 A N 1.056 123.752 122.820 -0.206 0.000 1.972 46 A HA -0.162 4.158 4.320 0.000 0.000 0.219 46 A C 2.063 179.496 177.584 -0.251 0.000 1.169 46 A CA 1.427 53.360 52.037 -0.173 0.000 0.635 46 A CB -0.316 18.621 19.000 -0.106 0.000 0.810 46 A HN 0.108 nan 8.150 nan 0.000 0.446 47 R N -0.596 119.665 120.500 -0.398 0.000 2.073 47 R HA -0.054 4.286 4.340 0.000 0.000 0.229 47 R C 2.368 178.481 176.300 -0.312 0.000 1.120 47 R CA 1.506 57.360 56.100 -0.410 0.000 0.967 47 R CB -0.263 29.721 30.300 -0.526 0.000 0.862 47 R HN 0.507 nan 8.270 nan 0.000 0.436 48 Q N 0.250 119.825 119.800 -0.375 0.000 2.119 48 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 48 Q C 1.896 177.791 176.000 -0.175 0.000 0.972 48 Q CA 1.314 56.942 55.803 -0.291 0.000 0.847 48 Q CB -0.188 28.343 28.738 -0.344 0.000 0.903 48 Q HN 0.313 nan 8.270 nan 0.000 0.433 49 K N 0.891 121.198 120.400 -0.155 0.000 2.002 49 K HA -0.233 4.087 4.320 0.000 0.000 0.209 49 K C 2.174 178.737 176.600 -0.061 0.000 1.048 49 K CA 1.783 58.017 56.287 -0.088 0.000 0.930 49 K CB 0.119 32.576 32.500 -0.071 0.000 0.714 49 K HN 0.189 nan 8.250 nan 0.000 0.438 50 Q N 0.611 120.364 119.800 -0.079 0.000 2.124 50 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 50 Q C 1.839 177.823 176.000 -0.027 0.000 0.977 50 Q CA 1.786 57.561 55.803 -0.047 0.000 0.850 50 Q CB -0.524 28.178 28.738 -0.059 0.000 0.901 50 Q HN 0.371 nan 8.270 nan 0.000 0.429 51 I N 0.239 120.777 120.570 -0.053 0.000 2.286 51 I HA -0.281 3.889 4.170 0.000 0.000 0.248 51 I C 2.575 178.713 176.117 0.034 0.000 1.115 51 I CA 1.517 62.803 61.300 -0.023 0.000 1.392 51 I CB -0.270 37.688 38.000 -0.070 0.000 1.065 51 I HN 0.333 nan 8.210 nan 0.000 0.418 52 Q N 1.284 121.091 119.800 0.011 0.000 2.079 52 Q HA -0.212 4.129 4.340 0.000 0.000 0.200 52 Q C 1.943 178.034 176.000 0.151 0.000 0.974 52 Q CA 1.763 57.606 55.803 0.066 0.000 0.840 52 Q CB -0.086 28.657 28.738 0.008 0.000 0.898 52 Q HN 0.457 nan 8.270 nan 0.000 0.430 53 E N -0.273 119.977 120.200 0.083 0.000 2.106 53 E HA -0.148 4.202 4.350 0.000 0.000 0.192 53 E C 1.486 178.131 176.600 0.076 0.000 0.984 53 E CA 1.061 57.505 56.400 0.073 0.000 0.806 53 E CB 0.029 29.750 29.700 0.035 0.000 0.750 53 E HN 0.435 nan 8.360 nan 0.000 0.458 54 D N -0.089 120.357 120.400 0.078 0.000 2.144 54 D HA -0.159 4.481 4.640 0.000 0.000 0.200 54 D C 1.388 177.747 176.300 0.098 0.000 0.978 54 D CA 0.615 54.655 54.000 0.067 0.000 0.833 54 D CB -0.338 40.495 40.800 0.056 0.000 0.961 54 D HN 0.270 nan 8.370 nan 0.000 0.470 55 W N 2.035 123.322 121.300 -0.022 0.000 2.355 55 W HA -0.138 4.522 4.660 0.000 0.000 0.309 55 W C 2.077 178.588 176.519 -0.013 0.000 1.206 55 W CA 1.518 58.852 57.345 -0.018 0.000 1.284 55 W CB -0.193 29.254 29.460 -0.022 0.000 1.145 55 W HN -0.052 nan 8.180 nan 0.000 0.502 56 E N 0.127 120.339 120.200 0.020 0.000 2.085 56 E HA -0.277 4.073 4.350 0.000 0.000 0.194 56 E C 2.302 178.783 176.600 -0.199 0.000 0.994 56 E CA 1.597 57.891 56.400 -0.176 0.000 0.801 56 E CB -0.766 28.950 29.700 0.026 0.000 0.743 56 E HN 0.273 nan 8.360 nan 0.000 0.453 57 L N 0.513 121.678 121.223 -0.096 0.000 2.046 57 L HA -0.196 4.144 4.340 0.000 0.000 0.208 57 L C 2.396 179.195 176.870 -0.119 0.000 1.077 57 L CA 1.456 56.247 54.840 -0.081 0.000 0.747 57 L CB -0.463 41.576 42.059 -0.033 0.000 0.896 57 L HN 0.163 nan 8.230 nan 0.000 0.432 58 A N -0.582 122.152 122.820 -0.143 0.000 1.902 58 A HA -0.208 4.112 4.320 0.000 0.000 0.217 58 A C 2.041 179.486 177.584 -0.232 0.000 1.181 58 A CA 1.454 53.398 52.037 -0.155 0.000 0.623 58 A CB -0.392 18.535 19.000 -0.123 0.000 0.818 58 A HN 0.458 nan 8.150 nan 0.000 0.443 59 E N -0.075 119.885 120.200 -0.401 0.000 2.051 59 E HA -0.182 4.168 4.350 0.000 0.000 0.192 59 E C 2.221 178.682 176.600 -0.233 0.000 0.991 59 E CA 1.269 57.423 56.400 -0.411 0.000 0.799 59 E CB -0.299 29.000 29.700 -0.668 0.000 0.748 59 E HN 0.608 nan 8.360 nan 0.000 0.449 60 R N 0.194 120.578 120.500 -0.194 0.000 2.115 60 R HA -0.013 4.327 4.340 0.000 0.000 0.230 60 R C 2.436 178.686 176.300 -0.083 0.000 1.111 60 R CA 0.487 56.516 56.100 -0.118 0.000 0.976 60 R CB -0.158 30.084 30.300 -0.095 0.000 0.870 60 R HN 0.102 nan 8.270 nan 0.000 0.445 61 L N 0.608 121.780 121.223 -0.085 0.000 2.083 61 L HA -0.182 4.158 4.340 0.000 0.000 0.209 61 L C 2.289 179.131 176.870 -0.046 0.000 1.083 61 L CA 1.724 56.531 54.840 -0.056 0.000 0.752 61 L CB -0.736 41.291 42.059 -0.052 0.000 0.899 61 L HN 0.230 nan 8.230 nan 0.000 0.433 62 Q N 0.006 119.767 119.800 -0.065 0.000 2.119 62 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 62 Q C 2.284 178.273 176.000 -0.018 0.000 0.972 62 Q CA 1.457 57.233 55.803 -0.045 0.000 0.847 62 Q CB 0.030 28.727 28.738 -0.069 0.000 0.903 62 Q HN 0.293 nan 8.270 nan 0.000 0.433 63 R N -0.076 120.404 120.500 -0.033 0.000 2.075 63 R HA -0.099 4.241 4.340 0.000 0.000 0.232 63 R C 2.163 178.465 176.300 0.003 0.000 1.126 63 R CA 1.486 57.579 56.100 -0.012 0.000 0.963 63 R CB -0.175 30.105 30.300 -0.033 0.000 0.858 63 R HN 0.443 nan 8.270 nan 0.000 0.435 64 E N 0.411 120.606 120.200 -0.008 0.000 2.153 64 E HA -0.173 4.177 4.350 0.000 0.000 0.194 64 E C 1.844 178.457 176.600 0.021 0.000 0.988 64 E CA 0.792 57.192 56.400 -0.001 0.000 0.811 64 E CB 0.102 29.796 29.700 -0.010 0.000 0.746 64 E HN 0.249 nan 8.360 nan 0.000 0.466 65 E N 0.731 120.949 120.200 0.030 0.000 2.152 65 E HA -0.144 4.206 4.350 0.000 0.000 0.192 65 E C 1.724 178.409 176.600 0.141 0.000 0.983 65 E CA 0.734 57.170 56.400 0.059 0.000 0.818 65 E CB 0.041 29.760 29.700 0.032 0.000 0.758 65 E HN 0.382 nan 8.360 nan 0.000 0.467 66 E N 0.432 120.726 120.200 0.156 0.000 2.208 66 E HA -0.150 4.200 4.350 0.000 0.000 0.193 66 E C 1.742 178.415 176.600 0.122 0.000 0.988 66 E CA 0.576 57.157 56.400 0.302 0.000 0.828 66 E CB 0.076 29.909 29.700 0.222 0.000 0.763 66 E HN 0.117 nan 8.360 nan 0.000 0.478 67 E N 0.555 120.776 120.200 0.035 0.000 2.150 67 E HA -0.098 4.252 4.350 0.000 0.000 0.193 67 E C 1.805 178.386 176.600 -0.032 0.000 0.985 67 E CA 0.963 57.341 56.400 -0.037 0.000 0.814 67 E CB -0.061 29.624 29.700 -0.024 0.000 0.752 67 E HN 0.257 nan 8.360 nan 0.000 0.466 68 A N 0.099 122.941 122.820 0.037 0.000 1.969 68 A HA -0.128 4.192 4.320 0.000 0.000 0.218 68 A C 1.996 179.633 177.584 0.089 0.000 1.169 68 A CA 1.329 53.398 52.037 0.052 0.000 0.635 68 A CB -0.660 18.380 19.000 0.067 0.000 0.810 68 A HN 0.467 nan 8.150 nan 0.000 0.445 69 F N -0.583 119.360 119.950 -0.010 0.000 2.446 69 F HA 0.452 4.979 4.527 0.000 0.000 0.292 69 F C 1.852 177.647 175.800 -0.008 0.000 1.096 69 F CA 0.688 58.683 58.000 -0.009 0.000 1.438 69 F CB -0.251 38.744 39.000 -0.009 0.000 1.107 69 F HN 0.110 nan 8.300 nan 0.000 0.546 70 A N 0.118 122.442 122.820 -0.826 0.000 2.235 70 A HA 0.107 4.427 4.320 0.000 0.000 0.208 70 A C 1.720 179.120 177.584 -0.308 0.000 1.172 70 A CA 0.631 52.242 52.037 -0.710 0.000 0.786 70 A CB -1.250 17.399 19.000 -0.584 0.000 0.804 70 A HN 0.327 nan 8.150 nan 0.000 0.479 71 S N 0.464 116.050 115.700 -0.190 0.000 3.054 71 S HA 0.057 4.527 4.470 0.000 0.000 0.243 71 S C 1.229 175.776 174.600 -0.088 0.000 1.013 71 S CA 0.737 58.877 58.200 -0.100 0.000 1.119 71 S CB -0.279 62.893 63.200 -0.048 0.000 0.838 71 S HN 0.627 nan 8.310 nan 0.000 0.505 72 S N -0.006 115.618 115.700 -0.127 0.000 2.931 72 S HA 0.290 4.760 4.470 0.000 0.000 0.251 72 S C 0.578 175.127 174.600 -0.086 0.000 1.078 72 S CA -0.174 57.972 58.200 -0.091 0.000 0.835 72 S CB 0.461 63.607 63.200 -0.090 0.000 0.798 72 S HN 0.279 nan 8.310 nan 0.000 0.495 73 Q N 0.000 119.729 119.800 -0.118 0.000 2.315 73 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 73 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 73 Q CB 0.000 28.696 28.738 -0.071 0.000 1.108 73 Q HN 0.000 nan 8.270 nan 0.000 0.481