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_B DATA FIRST_RESID 15 DATA SEQUENCE SELLCKKGCG YYGNPAWQGF CSKCWREEYH KARQKQIQED WELAERLQRE DATA SEQUENCE EEEAFASSQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.685 174.600 0.141 0.000 1.055 15 S CA 0.000 58.259 58.200 0.098 0.000 1.107 15 S CB 0.000 63.262 63.200 0.103 0.000 0.593 16 E N 4.346 124.609 120.200 0.104 0.000 3.352 16 E HA 0.401 4.751 4.350 -0.000 0.000 0.254 16 E C -0.758 175.866 176.600 0.039 0.000 1.229 16 E CA -0.343 56.084 56.400 0.045 0.000 0.949 16 E CB 0.593 30.292 29.700 -0.001 0.000 1.373 16 E HN 0.410 nan 8.360 nan 0.000 0.392 17 L N 2.159 123.446 121.223 0.107 0.000 3.100 17 L HA 0.347 4.687 4.340 -0.000 0.000 0.259 17 L C -0.395 176.491 176.870 0.026 0.000 1.316 17 L CA -0.367 54.526 54.840 0.089 0.000 0.992 17 L CB 0.170 42.318 42.059 0.150 0.000 1.390 17 L HN 0.424 nan 8.230 nan 0.000 0.550 18 L N -0.404 120.736 121.223 -0.139 0.000 2.482 18 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 18 L C 0.917 177.752 176.870 -0.059 0.000 1.228 18 L CA -0.234 54.479 54.840 -0.212 0.000 0.827 18 L CB 0.581 42.504 42.059 -0.228 0.000 1.099 18 L HN 0.317 nan 8.230 nan 0.000 0.494 19 C N 2.078 121.381 119.300 0.004 0.000 2.563 19 C HA -0.055 4.405 4.460 -0.000 0.000 0.411 19 C C 1.959 176.962 174.990 0.022 0.000 1.386 19 C CA -0.224 58.840 59.018 0.076 0.000 1.703 19 C CB -0.279 27.573 27.740 0.186 0.000 2.596 19 C HN 0.907 nan 8.230 nan 0.000 0.605 20 K N 2.227 122.590 120.400 -0.063 0.000 2.283 20 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 20 K C 1.599 178.219 176.600 0.033 0.000 1.048 20 K CA 1.210 57.426 56.287 -0.119 0.000 0.948 20 K CB 0.046 32.297 32.500 -0.415 0.000 0.742 20 K HN 0.606 nan 8.250 nan 0.000 0.458 21 K N -0.516 119.984 120.400 0.166 0.000 2.444 21 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 21 K C 0.628 177.302 176.600 0.123 0.000 1.024 21 K CA 0.766 57.174 56.287 0.201 0.000 1.077 21 K CB 0.662 33.333 32.500 0.285 0.000 0.833 21 K HN 0.383 nan 8.250 nan 0.000 0.517 22 G N 1.996 110.848 108.800 0.087 0.000 2.198 22 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 22 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 22 G C 1.098 176.040 174.900 0.070 0.000 1.025 22 G CA 0.558 45.690 45.100 0.054 0.000 0.769 22 G HN 0.457 nan 8.290 nan 0.000 0.507 23 C N -2.162 117.207 119.300 0.116 0.000 2.481 23 C HA 0.547 5.007 4.460 -0.000 0.000 0.275 23 C C 2.502 177.587 174.990 0.158 0.000 1.419 23 C CA 1.165 60.278 59.018 0.157 0.000 1.773 23 C CB -0.680 27.189 27.740 0.215 0.000 1.862 23 C HN 2.333 nan 8.230 nan 0.000 0.530 24 G N -1.127 107.720 108.800 0.078 0.000 2.259 24 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 24 G C -0.142 174.661 174.900 -0.162 0.000 1.001 24 G CA 0.208 45.268 45.100 -0.067 0.000 0.627 24 G HN 0.577 nan 8.290 nan 0.000 0.501 25 Y N 0.045 120.338 120.300 -0.012 0.000 2.295 25 Y HA 0.620 5.170 4.550 -0.000 0.000 0.331 25 Y C 0.892 176.783 175.900 -0.015 0.000 1.311 25 Y CA -0.523 57.598 58.100 0.035 0.000 1.430 25 Y CB 0.316 38.844 38.460 0.114 0.000 1.339 25 Y HN 0.159 nan 8.280 nan 0.000 0.552 26 Y N 0.233 120.665 120.300 0.221 0.000 2.319 26 Y HA 0.378 4.928 4.550 -0.000 0.000 0.328 26 Y C 0.850 176.837 175.900 0.145 0.000 1.133 26 Y CA -0.265 57.911 58.100 0.128 0.000 1.265 26 Y CB 0.619 39.125 38.460 0.077 0.000 1.218 26 Y HN 0.642 nan 8.280 nan 0.000 0.508 27 G N 2.075 111.013 108.800 0.231 0.000 2.476 27 G HA2 0.183 4.143 3.960 -0.000 0.000 0.286 27 G HA3 0.183 4.143 3.960 -0.000 0.000 0.286 27 G C -1.027 173.936 174.900 0.105 0.000 1.177 27 G CA -0.864 44.345 45.100 0.181 0.000 0.870 27 G HN 0.744 nan 8.290 nan 0.000 0.528 28 N N 1.182 119.919 118.700 0.062 0.000 2.419 28 N HA 0.367 5.107 4.740 -0.000 0.000 0.277 28 N C -1.570 173.832 175.510 -0.181 0.000 1.006 28 N CA -1.881 51.057 53.050 -0.186 0.000 0.923 28 N CB 2.490 40.625 38.487 -0.587 0.000 1.140 28 N HN 0.062 nan 8.380 nan 0.000 0.488 29 P HA -0.139 nan 4.420 nan 0.000 0.218 29 P C 0.496 177.680 177.300 -0.194 0.000 1.148 29 P CA 0.926 63.934 63.100 -0.153 0.000 0.822 29 P CB 0.228 31.846 31.700 -0.136 0.000 0.784 30 A N -1.782 120.833 122.820 -0.342 0.000 2.014 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 30 A C 1.053 178.410 177.584 -0.379 0.000 1.163 30 A CA 0.702 52.514 52.037 -0.375 0.000 0.652 30 A CB -1.141 17.554 19.000 -0.508 0.000 0.808 30 A HN 0.209 nan 8.150 nan 0.000 0.449 31 W N 0.373 121.390 121.300 -0.470 0.000 3.121 31 W HA 0.414 5.074 4.660 -0.000 0.000 0.441 31 W C 0.207 176.573 176.519 -0.255 0.000 0.878 31 W CA -0.710 56.110 57.345 -0.876 0.000 2.101 31 W CB -1.500 27.427 29.460 -0.887 0.000 1.067 31 W HN 0.556 nan 8.180 nan 0.000 0.834 32 Q N 0.035 119.859 119.800 0.040 0.000 2.461 32 Q HA -0.242 4.098 4.340 -0.000 0.000 0.273 32 Q C 1.400 177.373 176.000 -0.045 0.000 1.163 32 Q CA 1.097 56.979 55.803 0.131 0.000 0.929 32 Q CB -1.487 27.481 28.738 0.383 0.000 1.334 32 Q HN 0.602 nan 8.270 nan 0.000 0.499 33 G N -2.003 106.757 108.800 -0.067 0.000 2.176 33 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.232 33 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.232 33 G C -0.177 174.619 174.900 -0.174 0.000 0.986 33 G CA 0.020 45.015 45.100 -0.174 0.000 0.643 33 G HN 0.277 nan 8.290 nan 0.000 0.522 34 F N 1.201 121.289 119.950 0.230 0.000 2.399 34 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 34 F C 1.732 177.738 175.800 0.343 0.000 1.084 34 F CA -0.645 57.529 58.000 0.289 0.000 1.053 34 F CB 0.710 39.957 39.000 0.411 0.000 1.209 34 F HN 0.433 nan 8.300 nan 0.000 0.502 35 C N 0.088 119.689 119.300 0.502 0.000 2.553 35 C HA 0.354 4.814 4.460 -0.000 0.000 0.345 35 C C 1.913 177.133 174.990 0.385 0.000 1.369 35 C CA 0.007 59.288 59.018 0.438 0.000 2.447 35 C CB 0.487 28.403 27.740 0.294 0.000 2.358 35 C HN 1.017 nan 8.230 nan 0.000 0.676 36 S N 1.190 117.057 115.700 0.278 0.000 2.359 36 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 36 S C 1.651 176.187 174.600 -0.106 0.000 1.039 36 S CA 1.847 59.978 58.200 -0.114 0.000 1.042 36 S CB -0.679 62.498 63.200 -0.039 0.000 0.915 36 S HN 0.873 nan 8.310 nan 0.000 0.439 37 K N 0.433 120.802 120.400 -0.052 0.000 2.032 37 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 37 K C 2.513 179.077 176.600 -0.060 0.000 1.048 37 K CA 1.617 57.862 56.287 -0.069 0.000 0.927 37 K CB -0.661 31.791 32.500 -0.080 0.000 0.712 37 K HN 0.474 nan 8.250 nan 0.000 0.441 38 C N 0.160 119.470 119.300 0.015 0.000 2.440 38 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 38 C C 2.337 177.216 174.990 -0.185 0.000 1.295 38 C CA -0.158 58.853 59.018 -0.011 0.000 1.738 38 C CB -0.997 26.855 27.740 0.186 0.000 1.987 38 C HN 0.665 nan 8.230 nan 0.000 0.492 39 W N 1.828 122.961 121.300 -0.279 0.000 2.355 39 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 39 W C 2.689 178.951 176.519 -0.427 0.000 1.206 39 W CA 1.521 58.619 57.345 -0.413 0.000 1.284 39 W CB -0.570 28.631 29.460 -0.432 0.000 1.145 39 W HN 0.290 nan 8.180 nan 0.000 0.502 40 R N 0.597 120.863 120.500 -0.391 0.000 2.081 40 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 40 R C 2.411 178.372 176.300 -0.564 0.000 1.131 40 R CA 2.067 57.857 56.100 -0.517 0.000 0.960 40 R CB -0.661 29.444 30.300 -0.324 0.000 0.856 40 R HN 0.235 nan 8.270 nan 0.000 0.436 41 E N 0.028 120.033 120.200 -0.325 0.000 2.051 41 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 41 E C 1.663 178.097 176.600 -0.275 0.000 0.991 41 E CA 1.270 57.548 56.400 -0.203 0.000 0.799 41 E CB 0.146 29.771 29.700 -0.125 0.000 0.748 41 E HN 0.276 nan 8.360 nan 0.000 0.449 42 E N -0.027 119.920 120.200 -0.423 0.000 2.085 42 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 42 E C 1.863 178.194 176.600 -0.449 0.000 0.994 42 E CA 1.003 57.120 56.400 -0.471 0.000 0.801 42 E CB -0.553 28.712 29.700 -0.724 0.000 0.743 42 E HN 0.443 nan 8.360 nan 0.000 0.453 43 Y N 1.252 121.091 120.300 -0.768 0.000 2.145 43 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 43 Y C 2.180 177.863 175.900 -0.362 0.000 1.145 43 Y CA 2.130 59.822 58.100 -0.681 0.000 1.148 43 Y CB -0.605 37.317 38.460 -0.897 0.000 0.981 43 Y HN 0.211 nan 8.280 nan 0.000 0.507 44 H N -0.418 118.438 119.070 -0.356 0.000 2.321 44 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 44 H C 2.166 177.321 175.328 -0.287 0.000 1.087 44 H CA 1.480 57.318 56.048 -0.350 0.000 1.319 44 H CB 0.019 29.659 29.762 -0.203 0.000 1.379 44 H HN 0.266 nan 8.280 nan 0.000 0.501 45 K N 0.481 120.815 120.400 -0.111 0.000 2.057 45 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 45 K C 2.492 179.008 176.600 -0.141 0.000 1.049 45 K CA 0.890 57.107 56.287 -0.118 0.000 0.931 45 K CB -0.032 32.400 32.500 -0.114 0.000 0.714 45 K HN 0.217 nan 8.250 nan 0.000 0.440 46 A N 1.513 124.223 122.820 -0.184 0.000 1.902 46 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 46 A C 2.065 179.550 177.584 -0.165 0.000 1.181 46 A CA 1.333 53.273 52.037 -0.162 0.000 0.623 46 A CB -0.381 18.515 19.000 -0.173 0.000 0.818 46 A HN 0.185 nan 8.150 nan 0.000 0.443 47 R N -0.781 119.572 120.500 -0.246 0.000 2.070 47 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 47 R C 2.552 178.762 176.300 -0.150 0.000 1.137 47 R CA 1.876 57.839 56.100 -0.228 0.000 0.945 47 R CB -0.397 29.692 30.300 -0.351 0.000 0.845 47 R HN 0.678 nan 8.270 nan 0.000 0.430 48 Q N 0.323 120.036 119.800 -0.146 0.000 2.112 48 Q HA -0.230 4.109 4.340 -0.000 0.000 0.206 48 Q C 2.107 178.056 176.000 -0.085 0.000 0.987 48 Q CA 1.752 57.487 55.803 -0.114 0.000 0.858 48 Q CB -0.071 28.599 28.738 -0.112 0.000 0.905 48 Q HN 0.221 nan 8.270 nan 0.000 0.420 49 K N 0.479 120.832 120.400 -0.079 0.000 2.026 49 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 49 K C 2.172 178.750 176.600 -0.036 0.000 1.048 49 K CA 1.766 58.021 56.287 -0.054 0.000 0.929 49 K CB 0.078 32.547 32.500 -0.052 0.000 0.713 49 K HN 0.198 nan 8.250 nan 0.000 0.439 50 Q N 0.500 120.274 119.800 -0.043 0.000 2.119 50 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 50 Q C 1.831 177.829 176.000 -0.004 0.000 0.972 50 Q CA 1.272 57.062 55.803 -0.022 0.000 0.847 50 Q CB -0.376 28.346 28.738 -0.027 0.000 0.903 50 Q HN 0.181 nan 8.270 nan 0.000 0.433 51 I N 1.248 121.807 120.570 -0.018 0.000 2.118 51 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 51 I C 2.435 178.582 176.117 0.050 0.000 1.070 51 I CA 1.826 63.131 61.300 0.007 0.000 1.327 51 I CB -1.475 36.506 38.000 -0.032 0.000 1.034 51 I HN 0.402 nan 8.210 nan 0.000 0.405 52 Q N 0.119 119.926 119.800 0.011 0.000 2.096 52 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 52 Q C 2.214 178.275 176.000 0.101 0.000 0.982 52 Q CA 1.725 57.544 55.803 0.025 0.000 0.850 52 Q CB -0.154 28.565 28.738 -0.031 0.000 0.901 52 Q HN 0.554 nan 8.270 nan 0.000 0.422 53 E N 0.241 120.479 120.200 0.063 0.000 2.106 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 53 E C 1.399 178.047 176.600 0.079 0.000 0.984 53 E CA 0.954 57.392 56.400 0.063 0.000 0.806 53 E CB 0.123 29.841 29.700 0.030 0.000 0.750 53 E HN 0.307 nan 8.360 nan 0.000 0.458 54 D N -0.079 120.370 120.400 0.082 0.000 2.183 54 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 54 D C 1.372 177.733 176.300 0.101 0.000 0.969 54 D CA 0.469 54.511 54.000 0.069 0.000 0.842 54 D CB -0.254 40.579 40.800 0.055 0.000 0.957 54 D HN 0.328 nan 8.370 nan 0.000 0.484 55 W N 2.171 123.456 121.300 -0.025 0.000 2.355 55 W HA -0.161 4.499 4.660 -0.000 0.000 0.309 55 W C 1.620 178.127 176.519 -0.020 0.000 1.206 55 W CA 1.276 58.606 57.345 -0.024 0.000 1.284 55 W CB -0.121 29.323 29.460 -0.027 0.000 1.145 55 W HN 0.033 nan 8.180 nan 0.000 0.502 56 E N 0.556 120.906 120.200 0.250 0.000 2.070 56 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 56 E C 2.068 178.663 176.600 -0.009 0.000 1.004 56 E CA 1.839 58.315 56.400 0.128 0.000 0.805 56 E CB -0.788 28.982 29.700 0.117 0.000 0.744 56 E HN 0.153 nan 8.360 nan 0.000 0.451 57 L N 1.123 122.341 121.223 -0.009 0.000 2.012 57 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 57 L C 2.231 179.044 176.870 -0.095 0.000 1.073 57 L CA 2.186 57.003 54.840 -0.038 0.000 0.748 57 L CB -0.801 41.247 42.059 -0.019 0.000 0.891 57 L HN 0.069 nan 8.230 nan 0.000 0.431 58 A N -0.915 121.813 122.820 -0.152 0.000 1.883 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 58 A C 2.212 179.621 177.584 -0.291 0.000 1.186 58 A CA 1.748 53.645 52.037 -0.234 0.000 0.624 58 A CB -0.708 18.100 19.000 -0.320 0.000 0.822 58 A HN 0.527 nan 8.150 nan 0.000 0.444 59 E N -0.381 119.593 120.200 -0.377 0.000 2.058 59 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 59 E C 2.163 178.673 176.600 -0.150 0.000 0.997 59 E CA 1.422 57.647 56.400 -0.292 0.000 0.801 59 E CB -0.362 29.195 29.700 -0.237 0.000 0.746 59 E HN 0.673 nan 8.360 nan 0.000 0.450 60 R N 0.276 120.712 120.500 -0.106 0.000 2.091 60 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 60 R C 2.627 178.887 176.300 -0.066 0.000 1.136 60 R CA 1.117 57.179 56.100 -0.063 0.000 0.959 60 R CB -0.333 29.943 30.300 -0.040 0.000 0.856 60 R HN 0.153 nan 8.270 nan 0.000 0.437 61 L N 0.372 121.545 121.223 -0.083 0.000 2.046 61 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 61 L C 2.702 179.525 176.870 -0.079 0.000 1.077 61 L CA 1.479 56.274 54.840 -0.074 0.000 0.747 61 L CB -0.405 41.605 42.059 -0.081 0.000 0.896 61 L HN 0.320 nan 8.230 nan 0.000 0.432 62 Q N 0.392 120.126 119.800 -0.111 0.000 2.061 62 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 62 Q C 2.223 178.181 176.000 -0.070 0.000 0.984 62 Q CA 1.823 57.562 55.803 -0.107 0.000 0.846 62 Q CB -0.090 28.559 28.738 -0.147 0.000 0.902 62 Q HN 0.249 nan 8.270 nan 0.000 0.421 63 R N -0.230 120.233 120.500 -0.061 0.000 2.120 63 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 63 R C 2.264 178.553 176.300 -0.017 0.000 1.123 63 R CA 1.363 57.443 56.100 -0.033 0.000 0.975 63 R CB -0.186 30.097 30.300 -0.028 0.000 0.866 63 R HN 0.480 nan 8.270 nan 0.000 0.446 64 E N 0.656 120.843 120.200 -0.022 0.000 2.072 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 64 E C 1.506 178.107 176.600 0.003 0.000 0.985 64 E CA 0.949 57.343 56.400 -0.010 0.000 0.801 64 E CB 0.258 29.948 29.700 -0.016 0.000 0.750 64 E HN 0.216 nan 8.360 nan 0.000 0.452 65 E N 0.699 120.893 120.200 -0.009 0.000 2.077 65 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 65 E C 1.970 178.597 176.600 0.045 0.000 0.989 65 E CA 0.806 57.209 56.400 0.005 0.000 0.800 65 E CB -0.107 29.571 29.700 -0.037 0.000 0.746 65 E HN 0.331 nan 8.360 nan 0.000 0.452 66 E N 0.645 120.861 120.200 0.026 0.000 2.153 66 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 66 E C 1.940 178.602 176.600 0.104 0.000 0.988 66 E CA 0.813 57.252 56.400 0.065 0.000 0.811 66 E CB -0.010 29.705 29.700 0.025 0.000 0.746 66 E HN 0.235 nan 8.360 nan 0.000 0.466 67 E N 0.492 120.729 120.200 0.063 0.000 2.112 67 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 67 E C 1.851 178.483 176.600 0.054 0.000 0.979 67 E CA 0.989 57.418 56.400 0.048 0.000 0.814 67 E CB -0.102 29.613 29.700 0.024 0.000 0.762 67 E HN 0.193 nan 8.360 nan 0.000 0.460 68 A N -0.231 122.629 122.820 0.066 0.000 1.969 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 68 A C 2.026 179.668 177.584 0.097 0.000 1.169 68 A CA 0.995 53.070 52.037 0.063 0.000 0.635 68 A CB -0.715 18.320 19.000 0.058 0.000 0.810 68 A HN 0.407 nan 8.150 nan 0.000 0.445 69 F N 0.887 120.828 119.950 -0.015 0.000 2.186 69 F HA 0.030 4.557 4.527 0.000 0.000 0.299 69 F C 2.474 178.267 175.800 -0.011 0.000 1.090 69 F CA 0.790 58.782 58.000 -0.013 0.000 1.307 69 F CB -0.382 38.609 39.000 -0.015 0.000 1.019 69 F HN 0.249 nan 8.300 nan 0.000 0.489 70 A N -0.134 122.703 122.820 0.028 0.000 1.858 70 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 70 A C 2.182 179.704 177.584 -0.104 0.000 1.190 70 A CA 2.007 54.012 52.037 -0.053 0.000 0.617 70 A CB -1.461 17.551 19.000 0.019 0.000 0.827 70 A HN 0.440 nan 8.150 nan 0.000 0.443 71 S N -1.300 114.363 115.700 -0.062 0.000 2.720 71 S HA 0.183 4.653 4.470 -0.000 0.000 0.222 71 S C 1.181 175.730 174.600 -0.085 0.000 0.958 71 S CA 0.799 58.963 58.200 -0.060 0.000 0.943 71 S CB 0.089 63.272 63.200 -0.029 0.000 0.779 71 S HN 0.457 nan 8.310 nan 0.000 0.526 72 S N 0.193 115.802 115.700 -0.151 0.000 3.214 72 S HA 0.432 4.902 4.470 -0.000 0.000 0.182 72 S C 0.057 174.517 174.600 -0.233 0.000 0.728 72 S CA -0.208 57.891 58.200 -0.168 0.000 0.814 72 S CB 0.397 63.500 63.200 -0.161 0.000 0.859 72 S HN 0.659 nan 8.310 nan 0.000 0.647 73 Q N 0.000 119.544 119.800 -0.427 0.000 0.000 73 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 73 Q CA 0.000 55.558 55.803 -0.408 0.000 0.000 73 Q CB 0.000 28.584 28.738 -0.256 0.000 0.000 73 Q HN 0.000 nan 8.270 nan 0.000 0.000