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 2c7n_1_A DATA FIRST_RESID 18 DATA SEQUENCE LCKKGCGYYG NPAWQGFCSK CWREEYHKAR QKQIQEDWEL AERLQREEEE DATA SEQUENCE AFASSQ 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.879 176.870 0.015 0.000 1.165 18 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 18 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 19 C N 3.393 122.736 119.300 0.072 0.000 2.437 19 C HA 0.036 4.495 4.460 -0.002 0.000 0.399 19 C C 1.969 177.019 174.990 0.101 0.000 1.478 19 C CA 0.539 59.649 59.018 0.153 0.000 1.538 19 C CB -0.374 27.510 27.740 0.241 0.000 2.506 19 C HN 0.923 nan 8.230 nan 0.000 0.603 20 K N 4.394 124.825 120.400 0.052 0.000 2.362 20 K HA -0.073 4.247 4.320 -0.002 0.000 0.200 20 K C 1.432 178.109 176.600 0.128 0.000 1.046 20 K CA 1.125 57.418 56.287 0.010 0.000 0.952 20 K CB -0.038 32.370 32.500 -0.152 0.000 0.753 20 K HN 0.565 nan 8.250 nan 0.000 0.466 21 K N 0.598 121.167 120.400 0.281 0.000 2.439 21 K HA -0.016 4.303 4.320 -0.002 0.000 0.197 21 K C 1.029 177.716 176.600 0.146 0.000 1.041 21 K CA 1.016 57.452 56.287 0.249 0.000 0.970 21 K CB -0.175 32.495 32.500 0.284 0.000 0.773 21 K HN 0.588 nan 8.250 nan 0.000 0.479 22 G N 1.566 110.436 108.800 0.117 0.000 2.149 22 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.235 22 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.235 22 G C 0.974 175.910 174.900 0.060 0.000 1.018 22 G CA 0.393 45.531 45.100 0.063 0.000 0.728 22 G HN 0.404 nan 8.290 nan 0.000 0.508 23 C N -1.787 117.575 119.300 0.103 0.000 2.514 23 C HA 0.595 5.054 4.460 -0.002 0.000 0.271 23 C C 2.406 177.430 174.990 0.056 0.000 1.399 23 C CA 1.110 60.203 59.018 0.124 0.000 1.765 23 C CB -0.573 27.300 27.740 0.221 0.000 1.893 23 C HN 2.355 nan 8.230 nan 0.000 0.531 24 G N -1.127 107.660 108.800 -0.021 0.000 2.218 24 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 24 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 24 G C -0.206 174.483 174.900 -0.351 0.000 0.994 24 G CA 0.183 45.158 45.100 -0.208 0.000 0.637 24 G HN 0.590 nan 8.290 nan 0.000 0.505 25 Y N -0.059 120.222 120.300 -0.032 0.000 2.326 25 Y HA 0.634 5.183 4.550 -0.002 0.000 0.324 25 Y C 0.875 176.751 175.900 -0.039 0.000 1.291 25 Y CA -0.688 57.416 58.100 0.006 0.000 1.348 25 Y CB 0.425 38.950 38.460 0.108 0.000 1.294 25 Y HN 0.145 nan 8.280 nan 0.000 0.525 26 Y N 0.363 120.809 120.300 0.242 0.000 2.359 26 Y HA 0.360 4.909 4.550 -0.002 0.000 0.330 26 Y C 0.870 176.868 175.900 0.163 0.000 1.143 26 Y CA -0.279 57.908 58.100 0.145 0.000 1.318 26 Y CB 0.491 39.009 38.460 0.096 0.000 1.234 26 Y HN 0.644 nan 8.280 nan 0.000 0.522 27 G N 2.271 111.225 108.800 0.258 0.000 2.448 27 G HA2 0.143 4.102 3.960 -0.002 0.000 0.285 27 G HA3 0.143 4.102 3.960 -0.002 0.000 0.285 27 G C -0.801 174.164 174.900 0.107 0.000 1.176 27 G CA -0.685 44.537 45.100 0.203 0.000 0.852 27 G HN 0.565 nan 8.290 nan 0.000 0.530 28 N N 1.353 120.078 118.700 0.042 0.000 2.424 28 N HA 0.322 5.061 4.740 -0.002 0.000 0.271 28 N C -1.447 173.926 175.510 -0.228 0.000 0.985 28 N CA -2.338 50.564 53.050 -0.246 0.000 0.921 28 N CB 2.632 40.678 38.487 -0.736 0.000 1.149 28 N HN 0.052 nan 8.380 nan 0.000 0.492 29 P HA -0.084 nan 4.420 nan 0.000 0.220 29 P C 0.754 177.922 177.300 -0.221 0.000 1.148 29 P CA 0.873 63.870 63.100 -0.172 0.000 0.803 29 P CB 0.197 31.813 31.700 -0.139 0.000 0.782 30 A N -1.318 121.266 122.820 -0.393 0.000 2.121 30 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 30 A C 1.100 178.463 177.584 -0.368 0.000 1.154 30 A CA 0.662 52.451 52.037 -0.413 0.000 0.679 30 A CB -1.169 17.499 19.000 -0.553 0.000 0.795 30 A HN 0.207 nan 8.150 nan 0.000 0.458 31 W N 0.167 121.260 121.300 -0.346 0.000 2.637 31 W HA 0.371 5.031 4.660 -0.001 0.000 0.420 31 W C -0.050 176.425 176.519 -0.074 0.000 0.766 31 W CA -0.717 56.301 57.345 -0.544 0.000 2.499 31 W CB -0.860 28.101 29.460 -0.832 0.000 1.395 31 W HN 0.454 nan 8.180 nan 0.000 0.802 32 Q N -0.095 119.768 119.800 0.105 0.000 2.480 32 Q HA -0.243 4.096 4.340 -0.002 0.000 0.265 32 Q C 1.358 177.243 176.000 -0.192 0.000 1.072 32 Q CA 1.741 57.566 55.803 0.037 0.000 1.018 32 Q CB -2.034 26.824 28.738 0.200 0.000 1.433 32 Q HN 0.722 nan 8.270 nan 0.000 0.513 33 G N -1.735 106.996 108.800 -0.115 0.000 2.176 33 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.253 33 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.253 33 G C -0.108 174.737 174.900 -0.091 0.000 0.979 33 G CA 0.178 45.190 45.100 -0.147 0.000 0.641 33 G HN 0.256 nan 8.290 nan 0.000 0.530 34 F N 1.197 121.289 119.950 0.237 0.000 2.378 34 F HA 0.613 5.140 4.527 -0.001 0.000 0.325 34 F C 1.794 177.805 175.800 0.352 0.000 1.097 34 F CA -0.813 57.359 58.000 0.287 0.000 1.079 34 F CB 0.496 39.727 39.000 0.384 0.000 1.240 34 F HN 0.445 nan 8.300 nan 0.000 0.519 35 C N 0.059 119.680 119.300 0.536 0.000 2.553 35 C HA 0.356 4.815 4.460 -0.002 0.000 0.345 35 C C 1.938 177.190 174.990 0.436 0.000 1.369 35 C CA -0.032 59.266 59.018 0.466 0.000 2.447 35 C CB 0.491 28.431 27.740 0.333 0.000 2.358 35 C HN 1.008 nan 8.230 nan 0.000 0.676 36 S N 1.033 116.935 115.700 0.336 0.000 2.365 36 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 36 S C 1.613 176.146 174.600 -0.113 0.000 1.039 36 S CA 1.917 60.055 58.200 -0.103 0.000 1.033 36 S CB -0.641 62.537 63.200 -0.036 0.000 0.887 36 S HN 0.881 nan 8.310 nan 0.000 0.447 37 K N 0.065 120.437 120.400 -0.047 0.000 2.103 37 K HA 0.094 4.413 4.320 -0.002 0.000 0.204 37 K C 2.295 178.848 176.600 -0.078 0.000 1.052 37 K CA 1.272 57.513 56.287 -0.076 0.000 0.945 37 K CB -0.400 32.055 32.500 -0.074 0.000 0.722 37 K HN 0.447 nan 8.250 nan 0.000 0.443 38 C N -0.611 118.682 119.300 -0.013 0.000 2.485 38 C HA -0.007 4.452 4.460 -0.002 0.000 0.277 38 C C 2.213 177.018 174.990 -0.308 0.000 1.376 38 C CA -0.533 58.422 59.018 -0.104 0.000 1.759 38 C CB -0.811 26.961 27.740 0.054 0.000 1.970 38 C HN 0.640 nan 8.230 nan 0.000 0.509 39 W N 1.757 122.861 121.300 -0.326 0.000 2.381 39 W HA -0.061 4.598 4.660 -0.001 0.000 0.301 39 W C 2.709 178.968 176.519 -0.433 0.000 1.205 39 W CA 1.336 58.438 57.345 -0.405 0.000 1.285 39 W CB -0.476 28.794 29.460 -0.316 0.000 1.133 39 W HN 0.178 nan 8.180 nan 0.000 0.521 40 R N 0.415 120.621 120.500 -0.489 0.000 2.081 40 R HA -0.198 4.141 4.340 -0.002 0.000 0.235 40 R C 2.309 178.220 176.300 -0.649 0.000 1.131 40 R CA 1.977 57.664 56.100 -0.688 0.000 0.960 40 R CB -0.603 29.444 30.300 -0.422 0.000 0.856 40 R HN 0.272 nan 8.270 nan 0.000 0.436 41 E N 0.076 120.053 120.200 -0.371 0.000 2.058 41 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 41 E C 1.623 178.048 176.600 -0.292 0.000 0.997 41 E CA 1.454 57.719 56.400 -0.225 0.000 0.801 41 E CB 0.132 29.734 29.700 -0.164 0.000 0.746 41 E HN 0.295 nan 8.360 nan 0.000 0.450 42 E N -0.079 119.852 120.200 -0.449 0.000 2.051 42 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 42 E C 1.888 178.248 176.600 -0.401 0.000 0.991 42 E CA 1.065 57.199 56.400 -0.444 0.000 0.799 42 E CB -0.629 28.691 29.700 -0.633 0.000 0.748 42 E HN 0.467 nan 8.360 nan 0.000 0.449 43 Y N 1.600 121.430 120.300 -0.784 0.000 2.128 43 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 43 Y C 2.415 178.075 175.900 -0.399 0.000 1.154 43 Y CA 1.992 59.663 58.100 -0.714 0.000 1.149 43 Y CB -0.258 37.515 38.460 -1.145 0.000 0.976 43 Y HN 0.131 nan 8.280 nan 0.000 0.505 44 H N 0.424 119.350 119.070 -0.240 0.000 2.321 44 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 44 H C 2.135 177.316 175.328 -0.245 0.000 1.087 44 H CA 1.747 57.644 56.048 -0.252 0.000 1.319 44 H CB -0.269 29.413 29.762 -0.133 0.000 1.379 44 H HN 0.392 nan 8.280 nan 0.000 0.501 45 K N 0.299 120.654 120.400 -0.074 0.000 2.057 45 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 45 K C 2.390 178.919 176.600 -0.119 0.000 1.049 45 K CA 1.041 57.272 56.287 -0.093 0.000 0.931 45 K CB -0.020 32.424 32.500 -0.093 0.000 0.714 45 K HN 0.171 nan 8.250 nan 0.000 0.440 46 A N 1.568 124.292 122.820 -0.160 0.000 1.898 46 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 46 A C 2.064 179.554 177.584 -0.156 0.000 1.181 46 A CA 1.307 53.260 52.037 -0.140 0.000 0.620 46 A CB -0.357 18.557 19.000 -0.142 0.000 0.819 46 A HN 0.197 nan 8.150 nan 0.000 0.442 47 R N -0.630 119.727 120.500 -0.239 0.000 2.075 47 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 47 R C 2.487 178.701 176.300 -0.143 0.000 1.126 47 R CA 1.620 57.587 56.100 -0.223 0.000 0.963 47 R CB -0.349 29.744 30.300 -0.344 0.000 0.858 47 R HN 0.676 nan 8.270 nan 0.000 0.435 48 Q N 0.521 120.242 119.800 -0.131 0.000 2.096 48 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 48 Q C 2.096 178.050 176.000 -0.076 0.000 0.982 48 Q CA 1.641 57.384 55.803 -0.101 0.000 0.850 48 Q CB -0.086 28.595 28.738 -0.095 0.000 0.901 48 Q HN 0.235 nan 8.270 nan 0.000 0.422 49 K N 0.575 120.933 120.400 -0.070 0.000 2.025 49 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 49 K C 2.283 178.864 176.600 -0.031 0.000 1.049 49 K CA 1.349 57.608 56.287 -0.046 0.000 0.933 49 K CB -0.042 32.433 32.500 -0.042 0.000 0.714 49 K HN 0.105 nan 8.250 nan 0.000 0.438 50 Q N 1.095 120.869 119.800 -0.042 0.000 2.084 50 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 50 Q C 1.987 177.984 176.000 -0.005 0.000 0.978 50 Q CA 1.666 57.454 55.803 -0.025 0.000 0.844 50 Q CB -0.147 28.566 28.738 -0.041 0.000 0.898 50 Q HN 0.497 nan 8.270 nan 0.000 0.426 51 I N 0.754 121.313 120.570 -0.018 0.000 2.315 51 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 51 I C 2.559 178.706 176.117 0.050 0.000 1.117 51 I CA 1.148 62.454 61.300 0.009 0.000 1.404 51 I CB -0.129 37.856 38.000 -0.025 0.000 1.071 51 I HN 0.262 nan 8.210 nan 0.000 0.419 52 Q N 0.500 120.310 119.800 0.016 0.000 2.046 52 Q HA -0.220 4.119 4.340 -0.002 0.000 0.200 52 Q C 2.090 178.154 176.000 0.106 0.000 0.975 52 Q CA 1.507 57.330 55.803 0.033 0.000 0.836 52 Q CB -0.103 28.622 28.738 -0.021 0.000 0.896 52 Q HN 0.498 nan 8.270 nan 0.000 0.428 53 E N 0.601 120.840 120.200 0.066 0.000 2.110 53 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 53 E C 1.482 178.129 176.600 0.079 0.000 0.988 53 E CA 1.090 57.529 56.400 0.065 0.000 0.804 53 E CB 0.042 29.761 29.700 0.032 0.000 0.745 53 E HN 0.322 nan 8.360 nan 0.000 0.458 54 D N 0.134 120.584 120.400 0.082 0.000 2.144 54 D HA -0.170 4.469 4.640 -0.002 0.000 0.200 54 D C 1.417 177.782 176.300 0.109 0.000 0.978 54 D CA 0.585 54.629 54.000 0.073 0.000 0.833 54 D CB -0.362 40.473 40.800 0.058 0.000 0.961 54 D HN 0.342 nan 8.370 nan 0.000 0.470 55 W N 2.104 123.390 121.300 -0.023 0.000 2.358 55 W HA -0.158 4.501 4.660 -0.002 0.000 0.303 55 W C 1.615 178.124 176.519 -0.018 0.000 1.208 55 W CA 1.251 58.583 57.345 -0.021 0.000 1.274 55 W CB -0.065 29.381 29.460 -0.024 0.000 1.138 55 W HN 0.042 nan 8.180 nan 0.000 0.515 56 E N 0.570 120.909 120.200 0.233 0.000 2.085 56 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 56 E C 2.091 178.675 176.600 -0.026 0.000 0.994 56 E CA 1.695 58.158 56.400 0.104 0.000 0.801 56 E CB -0.717 29.052 29.700 0.115 0.000 0.743 56 E HN 0.153 nan 8.360 nan 0.000 0.453 57 L N 1.145 122.358 121.223 -0.016 0.000 2.012 57 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 57 L C 2.216 179.026 176.870 -0.099 0.000 1.073 57 L CA 2.145 56.960 54.840 -0.042 0.000 0.748 57 L CB -0.751 41.297 42.059 -0.019 0.000 0.891 57 L HN 0.053 nan 8.230 nan 0.000 0.431 58 A N -0.851 121.879 122.820 -0.151 0.000 1.908 58 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 58 A C 2.196 179.606 177.584 -0.289 0.000 1.181 58 A CA 1.770 53.672 52.037 -0.225 0.000 0.627 58 A CB -0.654 18.170 19.000 -0.294 0.000 0.818 58 A HN 0.546 nan 8.150 nan 0.000 0.445 59 E N -0.516 119.457 120.200 -0.379 0.000 2.077 59 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 59 E C 2.169 178.674 176.600 -0.159 0.000 0.989 59 E CA 1.226 57.443 56.400 -0.306 0.000 0.800 59 E CB -0.345 29.203 29.700 -0.252 0.000 0.746 59 E HN 0.689 nan 8.360 nan 0.000 0.452 60 R N 0.621 121.052 120.500 -0.114 0.000 2.091 60 R HA -0.093 4.246 4.340 -0.002 0.000 0.238 60 R C 2.535 178.794 176.300 -0.069 0.000 1.136 60 R CA 1.030 57.089 56.100 -0.069 0.000 0.959 60 R CB -0.246 30.028 30.300 -0.043 0.000 0.856 60 R HN 0.134 nan 8.270 nan 0.000 0.437 61 L N 0.422 121.595 121.223 -0.083 0.000 2.083 61 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 61 L C 2.682 179.506 176.870 -0.078 0.000 1.083 61 L CA 1.344 56.140 54.840 -0.072 0.000 0.752 61 L CB -0.568 41.443 42.059 -0.080 0.000 0.899 61 L HN 0.313 nan 8.230 nan 0.000 0.433 62 Q N 0.731 120.466 119.800 -0.108 0.000 2.050 62 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 62 Q C 2.266 178.226 176.000 -0.067 0.000 0.980 62 Q CA 1.707 57.447 55.803 -0.106 0.000 0.840 62 Q CB -0.075 28.574 28.738 -0.148 0.000 0.898 62 Q HN 0.273 nan 8.270 nan 0.000 0.424 63 R N -0.028 120.436 120.500 -0.059 0.000 2.081 63 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 63 R C 2.322 178.614 176.300 -0.015 0.000 1.131 63 R CA 1.482 57.563 56.100 -0.031 0.000 0.960 63 R CB -0.332 29.951 30.300 -0.029 0.000 0.856 63 R HN 0.501 nan 8.270 nan 0.000 0.436 64 E N 0.759 120.947 120.200 -0.020 0.000 2.077 64 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 64 E C 1.601 178.205 176.600 0.005 0.000 0.989 64 E CA 1.066 57.461 56.400 -0.008 0.000 0.800 64 E CB 0.213 29.904 29.700 -0.015 0.000 0.746 64 E HN 0.211 nan 8.360 nan 0.000 0.452 65 E N 0.731 120.927 120.200 -0.006 0.000 2.051 65 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 65 E C 2.006 178.637 176.600 0.052 0.000 0.991 65 E CA 0.872 57.277 56.400 0.007 0.000 0.799 65 E CB -0.182 29.494 29.700 -0.040 0.000 0.748 65 E HN 0.328 nan 8.360 nan 0.000 0.449 66 E N 0.750 120.970 120.200 0.034 0.000 2.118 66 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 66 E C 1.912 178.574 176.600 0.103 0.000 0.992 66 E CA 0.712 57.159 56.400 0.078 0.000 0.804 66 E CB 0.002 29.724 29.700 0.037 0.000 0.741 66 E HN 0.297 nan 8.360 nan 0.000 0.458 67 E N 0.406 120.642 120.200 0.060 0.000 2.072 67 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 67 E C 1.998 178.627 176.600 0.048 0.000 0.982 67 E CA 0.922 57.348 56.400 0.043 0.000 0.803 67 E CB -0.169 29.544 29.700 0.022 0.000 0.755 67 E HN 0.194 nan 8.360 nan 0.000 0.453 68 A N 0.604 123.462 122.820 0.065 0.000 1.930 68 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 68 A C 2.026 179.665 177.584 0.091 0.000 1.175 68 A CA 0.931 53.006 52.037 0.062 0.000 0.627 68 A CB -0.630 18.408 19.000 0.063 0.000 0.815 68 A HN 0.244 nan 8.150 nan 0.000 0.443 69 F N 0.954 120.895 119.950 -0.015 0.000 2.128 69 F HA 0.047 4.573 4.527 -0.002 0.000 0.295 69 F C 2.524 178.317 175.800 -0.011 0.000 1.100 69 F CA 0.943 58.935 58.000 -0.013 0.000 1.260 69 F CB -0.553 38.437 39.000 -0.015 0.000 1.009 69 F HN 0.236 nan 8.300 nan 0.000 0.476 70 A N -0.608 122.196 122.820 -0.027 0.000 1.948 70 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 70 A C 2.278 179.793 177.584 -0.115 0.000 1.177 70 A CA 2.074 54.056 52.037 -0.092 0.000 0.636 70 A CB -1.297 17.703 19.000 0.001 0.000 0.815 70 A HN 0.393 nan 8.150 nan 0.000 0.449 71 S N -0.073 115.582 115.700 -0.074 0.000 2.603 71 S HA 0.002 4.471 4.470 -0.002 0.000 0.229 71 S C 1.380 175.924 174.600 -0.093 0.000 0.972 71 S CA 1.011 59.173 58.200 -0.064 0.000 0.935 71 S CB -0.162 63.019 63.200 -0.031 0.000 0.769 71 S HN 0.806 nan 8.310 nan 0.000 0.536 72 S N -0.942 114.662 115.700 -0.160 0.000 2.666 72 S HA 0.577 5.046 4.470 -0.002 0.000 0.239 72 S C 0.319 174.773 174.600 -0.243 0.000 1.031 72 S CA 0.130 58.227 58.200 -0.172 0.000 1.015 72 S CB 0.325 63.441 63.200 -0.139 0.000 0.981 72 S HN 0.565 nan 8.310 nan 0.000 0.547 73 Q N 0.000 119.617 119.800 -0.305 0.000 0.000 73 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 73 Q CA 0.000 nan 55.803 nan 0.000 0.000 73 Q CB 0.000 nan 28.738 nan 0.000 0.000 73 Q HN 0.000 nan 8.270 nan 0.000 0.000