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 2fid_1_B DATA FIRST_RESID 14 DATA SEQUENCE QSELLCKKGC GYYGNPAWQG FCSKCWREEY HKARQKQIQE DWELAERLQR DATA SEQUENCE EEEEAFASSQ 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.045 176.000 0.075 0.000 1.003 14 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 14 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 15 S N 0.434 116.193 115.700 0.098 0.000 2.973 15 S HA 0.434 4.904 4.470 0.000 0.000 0.317 15 S C 0.156 174.794 174.600 0.063 0.000 1.196 15 S CA -0.602 57.649 58.200 0.084 0.000 0.894 15 S CB 0.954 64.218 63.200 0.106 0.000 1.292 15 S HN 0.414 nan 8.310 nan 0.000 0.614 16 E N 0.276 120.507 120.200 0.052 0.000 2.427 16 E HA 0.159 4.509 4.350 0.000 0.000 0.196 16 E C 1.052 177.680 176.600 0.046 0.000 1.028 16 E CA 0.424 56.843 56.400 0.031 0.000 0.864 16 E CB -0.537 29.173 29.700 0.016 0.000 0.813 16 E HN 0.458 nan 8.360 nan 0.000 0.514 17 L N 0.810 122.098 121.223 0.108 0.000 2.599 17 L HA 0.080 4.421 4.340 0.000 0.000 0.230 17 L C 0.640 177.622 176.870 0.187 0.000 1.141 17 L CA -0.132 54.804 54.840 0.159 0.000 0.877 17 L CB -0.149 42.037 42.059 0.212 0.000 1.009 17 L HN 0.075 nan 8.230 nan 0.000 0.447 18 L N 0.038 121.290 121.223 0.048 0.000 2.485 18 L HA -0.039 4.301 4.340 0.000 0.000 0.275 18 L C 0.778 177.630 176.870 -0.030 0.000 1.207 18 L CA -0.277 54.498 54.840 -0.108 0.000 0.855 18 L CB 0.611 42.576 42.059 -0.158 0.000 1.114 18 L HN 0.190 nan 8.230 nan 0.000 0.485 19 C N 3.583 122.881 119.300 -0.003 0.000 2.611 19 C HA -0.028 4.432 4.460 0.000 0.000 0.416 19 C C 1.872 176.866 174.990 0.008 0.000 1.366 19 C CA -0.411 58.643 59.018 0.059 0.000 1.761 19 C CB -0.256 27.584 27.740 0.166 0.000 2.619 19 C HN 0.893 nan 8.230 nan 0.000 0.606 20 K N 2.397 122.740 120.400 -0.095 0.000 2.283 20 K HA -0.087 4.233 4.320 0.000 0.000 0.202 20 K C 1.898 178.523 176.600 0.041 0.000 1.048 20 K CA 1.338 57.540 56.287 -0.142 0.000 0.948 20 K CB 0.020 32.250 32.500 -0.450 0.000 0.742 20 K HN 0.676 nan 8.250 nan 0.000 0.458 21 K N -0.218 120.299 120.400 0.194 0.000 2.432 21 K HA -0.018 4.302 4.320 0.000 0.000 0.196 21 K C 0.580 177.255 176.600 0.125 0.000 1.038 21 K CA 0.518 56.936 56.287 0.219 0.000 0.986 21 K CB 0.324 32.996 32.500 0.287 0.000 0.782 21 K HN 0.302 nan 8.250 nan 0.000 0.485 22 G N 1.675 110.528 108.800 0.089 0.000 2.272 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 22 G C 0.603 175.535 174.900 0.054 0.000 1.067 22 G CA 0.357 45.484 45.100 0.046 0.000 0.902 22 G HN 0.496 nan 8.290 nan 0.000 0.500 23 C N -1.558 117.797 119.300 0.092 0.000 2.673 23 C HA 0.659 5.119 4.460 0.000 0.000 0.274 23 C C 2.257 177.305 174.990 0.097 0.000 1.276 23 C CA 0.717 59.801 59.018 0.110 0.000 1.701 23 C CB -0.793 27.045 27.740 0.163 0.000 1.836 23 C HN 2.328 nan 8.230 nan 0.000 0.596 24 G N -0.375 108.437 108.800 0.020 0.000 2.308 24 G HA2 -0.213 3.747 3.960 0.000 0.000 0.221 24 G HA3 -0.213 3.747 3.960 0.000 0.000 0.221 24 G C -0.111 174.670 174.900 -0.198 0.000 1.032 24 G CA 0.248 45.286 45.100 -0.104 0.000 0.623 24 G HN 0.578 nan 8.290 nan 0.000 0.506 25 Y N 0.079 120.347 120.300 -0.054 0.000 2.281 25 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 25 Y C 0.793 176.643 175.900 -0.082 0.000 1.304 25 Y CA -0.281 57.807 58.100 -0.020 0.000 1.465 25 Y CB 0.361 38.875 38.460 0.090 0.000 1.350 25 Y HN 0.178 nan 8.280 nan 0.000 0.575 26 Y N 0.314 120.772 120.300 0.263 0.000 2.304 26 Y HA 0.382 4.932 4.550 0.000 0.000 0.328 26 Y C 0.833 176.830 175.900 0.162 0.000 1.123 26 Y CA -0.445 57.746 58.100 0.152 0.000 1.218 26 Y CB 0.665 39.182 38.460 0.096 0.000 1.207 26 Y HN 0.637 nan 8.280 nan 0.000 0.495 27 G N 1.856 110.810 108.800 0.257 0.000 2.599 27 G HA2 0.143 4.103 3.960 0.000 0.000 0.264 27 G HA3 0.143 4.103 3.960 0.000 0.000 0.264 27 G C -0.986 173.973 174.900 0.099 0.000 1.200 27 G CA -0.796 44.420 45.100 0.193 0.000 0.896 27 G HN 0.741 nan 8.290 nan 0.000 0.536 28 N N 0.520 119.233 118.700 0.020 0.000 2.399 28 N HA 0.307 5.047 4.740 0.000 0.000 0.284 28 N C -1.815 173.549 175.510 -0.244 0.000 1.025 28 N CA -1.908 50.992 53.050 -0.251 0.000 0.885 28 N CB 2.701 40.731 38.487 -0.761 0.000 1.339 28 N HN -0.002 nan 8.380 nan 0.000 0.487 29 P HA -0.243 nan 4.420 nan 0.000 0.220 29 P C 0.869 178.039 177.300 -0.217 0.000 1.155 29 P CA 1.520 64.516 63.100 -0.173 0.000 0.880 29 P CB 0.202 31.808 31.700 -0.157 0.000 0.790 30 A N -1.987 120.605 122.820 -0.380 0.000 2.015 30 A HA -0.132 4.188 4.320 0.000 0.000 0.219 30 A C 1.180 178.524 177.584 -0.399 0.000 1.163 30 A CA 1.031 52.821 52.037 -0.413 0.000 0.646 30 A CB -1.198 17.453 19.000 -0.582 0.000 0.806 30 A HN 0.251 nan 8.150 nan 0.000 0.448 31 W N -0.253 120.753 121.300 -0.490 0.000 2.937 31 W HA 0.431 5.091 4.660 -0.000 0.000 0.435 31 W C 0.255 176.595 176.519 -0.298 0.000 0.912 31 W CA -0.544 56.233 57.345 -0.947 0.000 2.209 31 W CB -1.408 27.421 29.460 -1.052 0.000 1.144 31 W HN 0.575 nan 8.180 nan 0.000 0.762 32 Q N -0.061 119.749 119.800 0.017 0.000 2.468 32 Q HA -0.246 4.095 4.340 0.000 0.000 0.256 32 Q C 1.392 177.392 176.000 -0.000 0.000 0.984 32 Q CA 1.178 57.048 55.803 0.112 0.000 1.110 32 Q CB -1.533 27.393 28.738 0.313 0.000 1.527 32 Q HN 0.563 nan 8.270 nan 0.000 0.535 33 G N -1.799 106.976 108.800 -0.040 0.000 2.253 33 G HA2 -0.253 3.707 3.960 0.000 0.000 0.209 33 G HA3 -0.253 3.707 3.960 0.000 0.000 0.209 33 G C -0.033 174.778 174.900 -0.148 0.000 0.997 33 G CA -0.139 44.859 45.100 -0.170 0.000 0.640 33 G HN 0.239 nan 8.290 nan 0.000 0.496 34 F N 1.824 121.928 119.950 0.257 0.000 2.370 34 F HA 0.570 5.098 4.527 0.000 0.000 0.324 34 F C 1.890 177.920 175.800 0.384 0.000 1.116 34 F CA -0.318 57.872 58.000 0.316 0.000 1.123 34 F CB 0.533 39.785 39.000 0.421 0.000 1.238 34 F HN 0.457 nan 8.300 nan 0.000 0.536 35 C N -0.065 119.558 119.300 0.538 0.000 2.574 35 C HA 0.351 4.811 4.460 0.000 0.000 0.335 35 C C 1.994 177.231 174.990 0.412 0.000 1.493 35 C CA 0.082 59.385 59.018 0.474 0.000 2.217 35 C CB 0.496 28.421 27.740 0.307 0.000 2.056 35 C HN 0.996 nan 8.230 nan 0.000 0.607 36 S N 0.471 116.327 115.700 0.260 0.000 2.356 36 S HA -0.227 4.243 4.470 0.000 0.000 0.223 36 S C 1.869 176.397 174.600 -0.119 0.000 1.032 36 S CA 1.723 59.836 58.200 -0.145 0.000 1.005 36 S CB -0.626 62.550 63.200 -0.040 0.000 0.867 36 S HN 0.899 nan 8.310 nan 0.000 0.449 37 K N 0.306 120.673 120.400 -0.055 0.000 2.062 37 K HA 0.008 4.328 4.320 0.000 0.000 0.205 37 K C 2.164 178.746 176.600 -0.031 0.000 1.051 37 K CA 1.336 57.582 56.287 -0.068 0.000 0.941 37 K CB -0.438 32.011 32.500 -0.085 0.000 0.719 37 K HN 0.504 nan 8.250 nan 0.000 0.440 38 C N 0.427 119.760 119.300 0.055 0.000 2.440 38 C HA -0.072 4.388 4.460 0.000 0.000 0.278 38 C C 2.334 177.295 174.990 -0.047 0.000 1.295 38 C CA 0.038 59.090 59.018 0.057 0.000 1.738 38 C CB -1.145 26.739 27.740 0.241 0.000 1.987 38 C HN 0.707 nan 8.230 nan 0.000 0.492 39 W N 1.774 122.994 121.300 -0.134 0.000 2.363 39 W HA -0.112 4.548 4.660 -0.000 0.000 0.296 39 W C 2.461 178.840 176.519 -0.233 0.000 1.212 39 W CA 1.072 58.286 57.345 -0.219 0.000 1.260 39 W CB -0.472 28.821 29.460 -0.278 0.000 1.131 39 W HN 0.328 nan 8.180 nan 0.000 0.530 40 R N 0.408 120.746 120.500 -0.271 0.000 2.083 40 R HA -0.197 4.143 4.340 0.000 0.000 0.237 40 R C 2.146 178.314 176.300 -0.220 0.000 1.137 40 R CA 2.174 58.095 56.100 -0.298 0.000 0.951 40 R CB -0.546 29.632 30.300 -0.202 0.000 0.851 40 R HN 0.285 nan 8.270 nan 0.000 0.434 41 E N 0.011 120.103 120.200 -0.181 0.000 2.051 41 E HA -0.180 4.170 4.350 0.000 0.000 0.192 41 E C 2.022 178.502 176.600 -0.200 0.000 0.991 41 E CA 0.965 57.290 56.400 -0.126 0.000 0.799 41 E CB 0.071 29.707 29.700 -0.107 0.000 0.748 41 E HN 0.228 nan 8.360 nan 0.000 0.449 42 E N 0.201 120.182 120.200 -0.365 0.000 2.051 42 E HA -0.208 4.142 4.350 0.000 0.000 0.192 42 E C 1.910 178.239 176.600 -0.451 0.000 0.991 42 E CA 0.996 57.119 56.400 -0.461 0.000 0.799 42 E CB -0.437 28.839 29.700 -0.706 0.000 0.748 42 E HN 0.371 nan 8.360 nan 0.000 0.449 43 Y N 0.824 120.689 120.300 -0.725 0.000 2.128 43 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 43 Y C 2.627 178.342 175.900 -0.308 0.000 1.154 43 Y CA 2.294 60.010 58.100 -0.640 0.000 1.149 43 Y CB -0.279 37.705 38.460 -0.792 0.000 0.976 43 Y HN 0.189 nan 8.280 nan 0.000 0.505 44 H N 0.182 119.159 119.070 -0.155 0.000 2.387 44 H HA -0.112 4.444 4.556 0.001 0.000 0.299 44 H C 2.221 177.441 175.328 -0.181 0.000 1.090 44 H CA 2.125 58.093 56.048 -0.133 0.000 1.332 44 H CB -0.146 29.555 29.762 -0.101 0.000 1.386 44 H HN 0.277 nan 8.280 nan 0.000 0.516 45 K N -0.501 119.727 120.400 -0.286 0.000 2.026 45 K HA -0.057 4.263 4.320 0.000 0.000 0.208 45 K C 2.285 178.713 176.600 -0.286 0.000 1.048 45 K CA 1.096 57.198 56.287 -0.308 0.000 0.929 45 K CB -0.174 32.189 32.500 -0.227 0.000 0.713 45 K HN 0.349 nan 8.250 nan 0.000 0.439 46 A N 0.680 123.319 122.820 -0.302 0.000 1.969 46 A HA -0.131 4.190 4.320 0.000 0.000 0.218 46 A C 2.007 179.419 177.584 -0.287 0.000 1.169 46 A CA 1.300 53.169 52.037 -0.281 0.000 0.635 46 A CB -0.334 18.475 19.000 -0.318 0.000 0.810 46 A HN 0.225 nan 8.150 nan 0.000 0.445 47 R N -0.724 119.570 120.500 -0.342 0.000 2.090 47 R HA -0.081 4.259 4.340 0.000 0.000 0.228 47 R C 2.253 178.437 176.300 -0.194 0.000 1.110 47 R CA 1.263 57.203 56.100 -0.266 0.000 0.973 47 R CB -0.206 29.959 30.300 -0.224 0.000 0.869 47 R HN 0.463 nan 8.270 nan 0.000 0.440 48 Q N 0.449 120.095 119.800 -0.256 0.000 2.135 48 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 48 Q C 1.801 177.712 176.000 -0.148 0.000 0.981 48 Q CA 1.538 57.202 55.803 -0.231 0.000 0.856 48 Q CB -0.104 28.436 28.738 -0.329 0.000 0.902 48 Q HN 0.346 nan 8.270 nan 0.000 0.425 49 K N 0.745 121.059 120.400 -0.144 0.000 2.116 49 K HA -0.177 4.143 4.320 0.000 0.000 0.203 49 K C 2.133 178.697 176.600 -0.061 0.000 1.052 49 K CA 1.223 57.454 56.287 -0.092 0.000 0.952 49 K CB 0.200 32.642 32.500 -0.098 0.000 0.729 49 K HN 0.154 nan 8.250 nan 0.000 0.446 50 Q N 0.858 120.611 119.800 -0.079 0.000 2.079 50 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 50 Q C 1.825 177.816 176.000 -0.015 0.000 0.974 50 Q CA 1.589 57.362 55.803 -0.049 0.000 0.840 50 Q CB -0.446 28.252 28.738 -0.067 0.000 0.898 50 Q HN 0.231 nan 8.270 nan 0.000 0.430 51 I N 0.398 120.952 120.570 -0.026 0.000 2.208 51 I HA -0.252 3.918 4.170 0.000 0.000 0.245 51 I C 2.451 178.607 176.117 0.064 0.000 1.097 51 I CA 1.773 63.077 61.300 0.006 0.000 1.363 51 I CB -1.328 36.654 38.000 -0.030 0.000 1.051 51 I HN 0.370 nan 8.210 nan 0.000 0.413 52 Q N 1.599 121.426 119.800 0.045 0.000 2.050 52 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 52 Q C 2.092 178.201 176.000 0.182 0.000 0.980 52 Q CA 1.852 57.728 55.803 0.122 0.000 0.840 52 Q CB -0.211 28.559 28.738 0.053 0.000 0.898 52 Q HN 0.507 nan 8.270 nan 0.000 0.424 53 E N -0.269 119.983 120.200 0.086 0.000 2.110 53 E HA -0.168 4.182 4.350 0.000 0.000 0.193 53 E C 1.558 178.193 176.600 0.058 0.000 0.988 53 E CA 1.169 57.603 56.400 0.057 0.000 0.804 53 E CB -0.011 29.700 29.700 0.018 0.000 0.745 53 E HN 0.422 nan 8.360 nan 0.000 0.458 54 D N -0.334 120.110 120.400 0.073 0.000 2.144 54 D HA -0.154 4.486 4.640 0.000 0.000 0.200 54 D C 1.357 177.725 176.300 0.112 0.000 0.978 54 D CA 0.600 54.641 54.000 0.068 0.000 0.833 54 D CB -0.323 40.513 40.800 0.060 0.000 0.961 54 D HN 0.274 nan 8.370 nan 0.000 0.470 55 W N 2.176 123.462 121.300 -0.024 0.000 2.358 55 W HA -0.129 4.532 4.660 0.000 0.000 0.303 55 W C 1.957 178.465 176.519 -0.018 0.000 1.208 55 W CA 1.431 58.763 57.345 -0.021 0.000 1.274 55 W CB -0.216 29.230 29.460 -0.023 0.000 1.138 55 W HN -0.017 nan 8.180 nan 0.000 0.515 56 E N 0.151 120.282 120.200 -0.115 0.000 2.077 56 E HA -0.261 4.089 4.350 0.000 0.000 0.193 56 E C 2.323 178.790 176.600 -0.222 0.000 0.989 56 E CA 1.480 57.705 56.400 -0.292 0.000 0.800 56 E CB -0.794 28.838 29.700 -0.114 0.000 0.746 56 E HN 0.293 nan 8.360 nan 0.000 0.452 57 L N 0.756 121.913 121.223 -0.110 0.000 1.989 57 L HA -0.244 4.096 4.340 0.000 0.000 0.211 57 L C 2.513 179.320 176.870 -0.106 0.000 1.071 57 L CA 1.485 56.274 54.840 -0.085 0.000 0.749 57 L CB -0.478 41.558 42.059 -0.038 0.000 0.890 57 L HN 0.158 nan 8.230 nan 0.000 0.431 58 A N -0.419 122.340 122.820 -0.102 0.000 1.917 58 A HA -0.257 4.063 4.320 0.000 0.000 0.219 58 A C 2.032 179.521 177.584 -0.159 0.000 1.182 58 A CA 1.880 53.861 52.037 -0.094 0.000 0.633 58 A CB -0.536 18.445 19.000 -0.032 0.000 0.819 58 A HN 0.528 nan 8.150 nan 0.000 0.448 59 E N -0.315 119.702 120.200 -0.305 0.000 2.038 59 E HA -0.225 4.126 4.350 0.000 0.000 0.195 59 E C 2.250 178.734 176.600 -0.193 0.000 1.000 59 E CA 1.469 57.676 56.400 -0.322 0.000 0.803 59 E CB -0.332 29.046 29.700 -0.537 0.000 0.750 59 E HN 0.631 nan 8.360 nan 0.000 0.448 60 R N 0.461 120.859 120.500 -0.170 0.000 2.083 60 R HA -0.075 4.266 4.340 0.000 0.000 0.237 60 R C 2.659 178.914 176.300 -0.076 0.000 1.137 60 R CA 0.991 57.026 56.100 -0.109 0.000 0.951 60 R CB -0.441 29.804 30.300 -0.092 0.000 0.851 60 R HN 0.131 nan 8.270 nan 0.000 0.434 61 L N 0.287 121.468 121.223 -0.070 0.000 2.079 61 L HA -0.254 4.087 4.340 0.000 0.000 0.210 61 L C 2.585 179.430 176.870 -0.041 0.000 1.081 61 L CA 1.187 56.000 54.840 -0.045 0.000 0.752 61 L CB -0.247 41.789 42.059 -0.037 0.000 0.896 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 Q N 0.247 120.013 119.800 -0.057 0.000 2.020 62 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 62 Q C 2.253 178.231 176.000 -0.037 0.000 0.982 62 Q CA 1.749 57.523 55.803 -0.048 0.000 0.838 62 Q CB -0.216 28.485 28.738 -0.061 0.000 0.899 62 Q HN 0.204 nan 8.270 nan 0.000 0.423 63 R N -0.125 120.346 120.500 -0.048 0.000 2.091 63 R HA -0.189 4.151 4.340 0.000 0.000 0.238 63 R C 2.143 178.436 176.300 -0.012 0.000 1.136 63 R CA 1.810 57.890 56.100 -0.032 0.000 0.959 63 R CB -0.177 30.094 30.300 -0.047 0.000 0.856 63 R HN 0.430 nan 8.270 nan 0.000 0.437 64 E N -0.160 120.030 120.200 -0.016 0.000 2.072 64 E HA -0.166 4.184 4.350 0.000 0.000 0.191 64 E C 1.735 178.346 176.600 0.017 0.000 0.985 64 E CA 0.996 57.394 56.400 -0.003 0.000 0.801 64 E CB 0.210 29.904 29.700 -0.011 0.000 0.750 64 E HN 0.316 nan 8.360 nan 0.000 0.452 65 E N 0.464 120.672 120.200 0.015 0.000 2.106 65 E HA -0.186 4.164 4.350 0.000 0.000 0.192 65 E C 1.930 178.575 176.600 0.076 0.000 0.984 65 E CA 0.904 57.324 56.400 0.034 0.000 0.806 65 E CB -0.026 29.678 29.700 0.006 0.000 0.750 65 E HN 0.404 nan 8.360 nan 0.000 0.458 66 E N 0.694 120.928 120.200 0.056 0.000 2.106 66 E HA -0.149 4.201 4.350 0.000 0.000 0.192 66 E C 1.998 178.687 176.600 0.148 0.000 0.984 66 E CA 0.732 57.192 56.400 0.101 0.000 0.806 66 E CB 0.041 29.768 29.700 0.045 0.000 0.750 66 E HN 0.297 nan 8.360 nan 0.000 0.458 67 E N 0.580 120.828 120.200 0.080 0.000 2.047 67 E HA -0.140 4.210 4.350 0.000 0.000 0.191 67 E C 2.051 178.685 176.600 0.056 0.000 0.987 67 E CA 0.896 57.330 56.400 0.056 0.000 0.799 67 E CB -0.068 29.646 29.700 0.025 0.000 0.752 67 E HN 0.196 nan 8.360 nan 0.000 0.449 68 A N 0.873 123.732 122.820 0.066 0.000 1.933 68 A HA -0.184 4.136 4.320 0.000 0.000 0.218 68 A C 1.956 179.588 177.584 0.080 0.000 1.175 68 A CA 1.037 53.108 52.037 0.055 0.000 0.628 68 A CB -0.666 18.366 19.000 0.053 0.000 0.814 68 A HN 0.345 nan 8.150 nan 0.000 0.444 69 F N 1.172 121.117 119.950 -0.009 0.000 2.031 69 F HA -0.067 4.460 4.527 0.000 0.000 0.295 69 F C 2.452 178.249 175.800 -0.006 0.000 1.133 69 F CA 1.613 59.609 58.000 -0.007 0.000 1.188 69 F CB -0.687 38.309 39.000 -0.007 0.000 0.974 69 F HN 0.209 nan 8.300 nan 0.000 0.473 70 A N -0.996 121.749 122.820 -0.125 0.000 2.125 70 A HA -0.154 4.166 4.320 0.000 0.000 0.219 70 A C 2.205 179.677 177.584 -0.188 0.000 1.156 70 A CA 1.528 53.426 52.037 -0.232 0.000 0.671 70 A CB -1.283 17.715 19.000 -0.004 0.000 0.794 70 A HN 0.456 nan 8.150 nan 0.000 0.459 71 S N -0.793 114.835 115.700 -0.119 0.000 2.603 71 S HA 0.030 4.500 4.470 0.000 0.000 0.229 71 S C 1.614 176.143 174.600 -0.119 0.000 0.972 71 S CA 0.993 59.139 58.200 -0.089 0.000 0.935 71 S CB -0.377 62.797 63.200 -0.043 0.000 0.769 71 S HN 0.626 nan 8.310 nan 0.000 0.536 72 S N 0.531 116.107 115.700 -0.205 0.000 2.339 72 S HA 0.242 4.712 4.470 0.000 0.000 0.189 72 S C 0.787 175.270 174.600 -0.196 0.000 0.966 72 S CA -0.044 58.038 58.200 -0.197 0.000 0.925 72 S CB -0.153 62.901 63.200 -0.244 0.000 0.890 72 S HN 0.502 nan 8.310 nan 0.000 0.539 73 Q N 0.000 119.631 119.800 -0.282 0.000 2.315 73 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 73 Q CA 0.000 55.684 55.803 -0.198 0.000 1.022 73 Q CB 0.000 28.635 28.738 -0.171 0.000 1.108 73 Q HN 0.000 nan 8.270 nan 0.000 0.481