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 3lh2_1_S DATA FIRST_RESID 6 DATA SEQUENCE HLTEYTLQAN WFDITGILWL LGQVDGKIIN SDVQAFVLLR VALPAXKVXE DATA SEQUENCE FSAKLADFSG GSLQLL 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.333 175.328 0.008 0.000 0.993 6 H CA 0.000 56.049 56.048 0.002 0.000 1.023 6 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 7 L N 2.083 123.313 121.223 0.010 0.000 2.346 7 L HA 0.626 4.963 4.340 -0.004 0.000 0.276 7 L C 0.295 177.181 176.870 0.026 0.000 1.006 7 L CA -0.495 54.360 54.840 0.024 0.000 0.817 7 L CB 2.113 44.185 42.059 0.022 0.000 1.272 7 L HN 0.929 nan 8.230 nan 0.000 0.421 8 T N 1.158 115.745 114.554 0.056 0.000 2.922 8 T HA 0.484 4.832 4.350 -0.004 0.000 0.285 8 T C -0.323 174.404 174.700 0.045 0.000 1.005 8 T CA -0.736 61.377 62.100 0.023 0.000 1.061 8 T CB 0.990 69.878 68.868 0.034 0.000 1.007 8 T HN 0.421 nan 8.240 nan 0.000 0.502 9 E N 1.029 121.166 120.200 -0.105 0.000 2.166 9 E HA 0.466 4.813 4.350 -0.004 0.000 0.275 9 E C -1.302 175.161 176.600 -0.228 0.000 0.941 9 E CA -0.619 55.747 56.400 -0.057 0.000 0.784 9 E CB 1.387 31.055 29.700 -0.054 0.000 1.115 9 E HN 0.546 nan 8.360 nan 0.000 0.399 10 Y N -0.069 120.230 120.300 -0.001 0.000 2.576 10 Y HA 0.305 4.853 4.550 -0.003 0.000 0.346 10 Y C 0.567 176.469 175.900 0.004 0.000 1.018 10 Y CA -0.885 57.216 58.100 0.001 0.000 1.050 10 Y CB 2.020 40.479 38.460 -0.001 0.000 1.280 10 Y HN 0.443 nan 8.280 nan 0.000 0.474 11 T N -0.182 114.470 114.554 0.163 0.000 2.936 11 T HA 0.799 5.147 4.350 -0.004 0.000 0.282 11 T C -1.432 173.326 174.700 0.095 0.000 1.003 11 T CA -0.714 61.447 62.100 0.101 0.000 1.005 11 T CB 1.838 70.746 68.868 0.067 0.000 1.097 11 T HN 0.430 nan 8.240 nan 0.000 0.532 12 L N 0.642 121.906 121.223 0.067 0.000 2.549 12 L HA 0.479 4.817 4.340 -0.004 0.000 0.259 12 L C -1.299 175.598 176.870 0.045 0.000 0.934 12 L CA -0.438 54.431 54.840 0.049 0.000 0.865 12 L CB 2.342 44.426 42.059 0.041 0.000 1.352 12 L HN 1.012 nan 8.230 nan 0.000 0.410 13 Q N 3.247 123.066 119.800 0.032 0.000 2.333 13 Q HA 0.900 5.237 4.340 -0.004 0.000 0.268 13 Q C -1.670 174.353 176.000 0.038 0.000 1.007 13 Q CA -0.436 55.389 55.803 0.035 0.000 0.810 13 Q CB 1.873 30.605 28.738 -0.008 0.000 1.264 13 Q HN 0.881 nan 8.270 nan 0.000 0.452 14 A N 3.362 126.219 122.820 0.061 0.000 2.556 14 A HA 0.566 4.883 4.320 -0.004 0.000 0.294 14 A C -1.156 176.491 177.584 0.106 0.000 1.091 14 A CA -0.915 51.162 52.037 0.066 0.000 0.704 14 A CB 1.312 20.339 19.000 0.046 0.000 1.300 14 A HN 0.977 nan 8.150 nan 0.000 0.406 15 N N -0.385 118.392 118.700 0.128 0.000 2.444 15 N HA 0.109 4.847 4.740 -0.004 0.000 0.255 15 N C 0.529 176.169 175.510 0.216 0.000 1.255 15 N CA 0.010 53.179 53.050 0.197 0.000 0.933 15 N CB 0.372 38.993 38.487 0.223 0.000 1.143 15 N HN 0.793 nan 8.380 nan 0.000 0.453 16 W N 2.069 123.393 121.300 0.039 0.000 2.325 16 W HA -0.103 4.555 4.660 -0.004 0.000 0.299 16 W C 0.951 177.390 176.519 -0.132 0.000 1.215 16 W CA 1.119 58.410 57.345 -0.091 0.000 1.244 16 W CB -0.351 28.980 29.460 -0.215 0.000 1.140 16 W HN 0.616 nan 8.180 nan 0.000 0.523 17 F N 0.300 120.370 119.950 0.200 0.000 2.604 17 F HA -0.115 4.410 4.527 -0.004 0.000 0.298 17 F C 1.728 177.478 175.800 -0.083 0.000 1.131 17 F CA 1.259 59.282 58.000 0.038 0.000 1.457 17 F CB -0.331 38.764 39.000 0.159 0.000 1.095 17 F HN -0.192 nan 8.300 nan 0.000 0.574 18 D N -0.670 119.770 120.400 0.066 0.000 2.366 18 D HA 0.029 4.667 4.640 -0.004 0.000 0.205 18 D C 2.441 178.706 176.300 -0.058 0.000 1.022 18 D CA 0.368 54.379 54.000 0.017 0.000 0.868 18 D CB 0.115 40.945 40.800 0.049 0.000 0.953 18 D HN 0.072 nan 8.370 nan 0.000 0.514 19 I N 1.682 122.161 120.570 -0.151 0.000 2.163 19 I HA -0.236 3.931 4.170 -0.004 0.000 0.243 19 I C 2.532 178.570 176.117 -0.132 0.000 1.085 19 I CA 1.504 62.711 61.300 -0.155 0.000 1.347 19 I CB -1.445 36.404 38.000 -0.252 0.000 1.044 19 I HN 0.112 nan 8.210 nan 0.000 0.408 20 T N -1.448 112.991 114.554 -0.191 0.000 2.833 20 T HA -0.068 4.279 4.350 -0.004 0.000 0.269 20 T C 2.020 176.718 174.700 -0.004 0.000 1.054 20 T CA 1.178 63.211 62.100 -0.112 0.000 1.135 20 T CB -1.041 67.734 68.868 -0.155 0.000 0.869 20 T HN 0.362 nan 8.240 nan 0.000 0.466 21 G N 1.465 110.260 108.800 -0.008 0.000 2.402 21 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.216 21 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.216 21 G C 1.534 176.518 174.900 0.140 0.000 1.162 21 G CA 0.632 45.770 45.100 0.063 0.000 0.777 21 G HN 0.562 nan 8.290 nan 0.000 0.539 22 I N 0.375 120.983 120.570 0.064 0.000 2.208 22 I HA -0.146 4.022 4.170 -0.004 0.000 0.245 22 I C 2.689 178.841 176.117 0.058 0.000 1.097 22 I CA 0.684 62.016 61.300 0.054 0.000 1.363 22 I CB -0.158 37.852 38.000 0.017 0.000 1.051 22 I HN 0.132 nan 8.210 nan 0.000 0.413 23 L N -0.888 120.367 121.223 0.054 0.000 2.093 23 L HA -0.229 4.109 4.340 -0.004 0.000 0.208 23 L C 2.459 179.381 176.870 0.087 0.000 1.085 23 L CA 1.501 56.369 54.840 0.046 0.000 0.755 23 L CB -0.553 41.522 42.059 0.025 0.000 0.904 23 L HN 0.443 nan 8.230 nan 0.000 0.435 24 W N 0.711 121.986 121.300 -0.042 0.000 2.379 24 W HA -0.181 4.478 4.660 -0.002 0.000 0.307 24 W C 2.246 178.748 176.519 -0.028 0.000 1.200 24 W CA 1.293 58.618 57.345 -0.033 0.000 1.297 24 W CB -0.141 29.300 29.460 -0.032 0.000 1.140 24 W HN -0.059 nan 8.180 nan 0.000 0.507 25 L N 0.045 121.340 121.223 0.119 0.000 2.046 25 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 25 L C 2.445 179.222 176.870 -0.156 0.000 1.077 25 L CA 0.850 55.645 54.840 -0.075 0.000 0.747 25 L CB -1.109 41.001 42.059 0.085 0.000 0.896 25 L HN 0.072 nan 8.230 nan 0.000 0.432 26 L N 0.222 121.396 121.223 -0.083 0.000 2.079 26 L HA -0.115 4.222 4.340 -0.004 0.000 0.210 26 L C 2.388 179.184 176.870 -0.124 0.000 1.081 26 L CA 2.017 56.807 54.840 -0.082 0.000 0.752 26 L CB -1.098 40.937 42.059 -0.040 0.000 0.896 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 G N -1.904 106.794 108.800 -0.170 0.000 2.408 27 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 27 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 27 G C 1.364 176.117 174.900 -0.244 0.000 1.150 27 G CA 0.199 45.185 45.100 -0.191 0.000 0.776 27 G HN 0.398 nan 8.290 nan 0.000 0.542 28 Q N 0.026 119.608 119.800 -0.363 0.000 2.436 28 Q HA -0.002 4.335 4.340 -0.004 0.000 0.209 28 Q C 1.957 177.831 176.000 -0.210 0.000 0.965 28 Q CA 0.876 56.467 55.803 -0.352 0.000 0.910 28 Q CB 0.220 28.645 28.738 -0.521 0.000 0.980 28 Q HN 0.612 nan 8.270 nan 0.000 0.491 29 V N -3.069 116.747 119.914 -0.164 0.000 2.988 29 V HA 0.219 4.336 4.120 -0.004 0.000 0.356 29 V C -0.495 175.550 176.094 -0.082 0.000 1.380 29 V CA -0.380 61.854 62.300 -0.110 0.000 1.184 29 V CB 0.040 31.805 31.823 -0.098 0.000 1.204 29 V HN 0.048 nan 8.190 nan 0.000 0.530 30 D N 0.255 120.603 120.400 -0.086 0.000 2.870 30 D HA -0.135 4.503 4.640 -0.004 0.000 0.228 30 D C 0.761 177.034 176.300 -0.046 0.000 1.147 30 D CA 1.412 55.375 54.000 -0.061 0.000 0.757 30 D CB -1.145 39.628 40.800 -0.046 0.000 1.091 30 D HN 0.863 nan 8.370 nan 0.000 0.429 31 G N -0.451 108.317 108.800 -0.053 0.000 2.462 31 G HA2 0.577 4.534 3.960 -0.004 0.000 0.319 31 G HA3 0.577 4.534 3.960 -0.004 0.000 0.319 31 G C -0.111 174.775 174.900 -0.024 0.000 1.171 31 G CA -0.503 44.578 45.100 -0.032 0.000 0.920 31 G HN -0.031 nan 8.290 nan 0.000 0.499 32 K N -0.748 119.648 120.400 -0.007 0.000 2.435 32 K HA 0.549 4.867 4.320 -0.004 0.000 0.251 32 K C -0.600 176.004 176.600 0.007 0.000 0.954 32 K CA -0.567 55.718 56.287 -0.003 0.000 0.820 32 K CB 2.562 35.062 32.500 -0.000 0.000 1.292 32 K HN 0.302 nan 8.250 nan 0.000 0.436 33 I N 3.560 124.133 120.570 0.006 0.000 2.325 33 I HA 0.150 4.317 4.170 -0.004 0.000 0.291 33 I C 1.146 177.271 176.117 0.014 0.000 1.019 33 I CA -0.478 60.829 61.300 0.012 0.000 1.302 33 I CB 0.330 38.335 38.000 0.009 0.000 1.401 33 I HN 0.636 nan 8.210 nan 0.000 0.485 34 I N 3.649 124.230 120.570 0.019 0.000 2.585 34 I HA 0.164 4.332 4.170 -0.004 0.000 0.254 34 I C 0.889 177.016 176.117 0.016 0.000 1.129 34 I CA 0.969 62.279 61.300 0.016 0.000 1.455 34 I CB -0.399 37.611 38.000 0.017 0.000 1.111 34 I HN 0.636 nan 8.210 nan 0.000 0.433 35 N N -0.636 118.076 118.700 0.021 0.000 2.598 35 N HA 0.307 5.045 4.740 -0.004 0.000 0.263 35 N C -1.038 174.489 175.510 0.028 0.000 1.254 35 N CA -0.269 52.794 53.050 0.022 0.000 0.863 35 N CB 2.215 40.715 38.487 0.022 0.000 1.586 35 N HN -0.020 nan 8.380 nan 0.000 0.491 36 S N 0.220 115.938 115.700 0.029 0.000 2.632 36 S HA 0.808 5.276 4.470 -0.004 0.000 0.289 36 S C -1.410 173.215 174.600 0.042 0.000 1.115 36 S CA -0.653 57.570 58.200 0.037 0.000 0.889 36 S CB 2.652 65.873 63.200 0.034 0.000 1.116 36 S HN 0.594 nan 8.310 nan 0.000 0.486 37 D N -0.920 119.512 120.400 0.054 0.000 2.710 37 D HA 0.578 5.215 4.640 -0.004 0.000 0.276 37 D C -1.753 174.589 176.300 0.070 0.000 1.267 37 D CA -0.363 53.669 54.000 0.052 0.000 0.772 37 D CB 1.816 42.644 40.800 0.047 0.000 1.299 37 D HN 0.556 nan 8.370 nan 0.000 0.421 38 V N 1.491 121.438 119.914 0.056 0.000 2.823 38 V HA 0.723 4.840 4.120 -0.004 0.000 0.312 38 V C -0.754 175.349 176.094 0.016 0.000 1.072 38 V CA -0.688 61.649 62.300 0.062 0.000 0.937 38 V CB 1.896 33.753 31.823 0.057 0.000 1.013 38 V HN 0.494 nan 8.190 nan 0.000 0.430 39 Q N 1.734 121.540 119.800 0.010 0.000 2.309 39 Q HA 0.672 5.009 4.340 -0.004 0.000 0.273 39 Q C -0.793 175.064 176.000 -0.238 0.000 1.040 39 Q CA -0.444 55.251 55.803 -0.180 0.000 0.834 39 Q CB 2.765 31.346 28.738 -0.262 0.000 1.345 39 Q HN 0.941 nan 8.270 nan 0.000 0.414 40 A N 2.308 124.921 122.820 -0.344 0.000 2.306 40 A HA 0.881 5.199 4.320 -0.004 0.000 0.314 40 A C -1.049 176.237 177.584 -0.498 0.000 1.164 40 A CA -0.111 51.787 52.037 -0.232 0.000 0.822 40 A CB 0.440 19.371 19.000 -0.114 0.000 1.130 40 A HN 0.514 nan 8.150 nan 0.000 0.496 41 F N 0.307 120.278 119.950 0.035 0.000 2.603 41 F HA 0.524 5.048 4.527 -0.005 0.000 0.317 41 F C -0.109 175.714 175.800 0.038 0.000 1.066 41 F CA -0.809 57.214 58.000 0.038 0.000 0.941 41 F CB 2.300 41.325 39.000 0.042 0.000 1.291 41 F HN 0.299 nan 8.300 nan 0.000 0.472 42 V N 3.453 123.512 119.914 0.242 0.000 2.394 42 V HA 0.350 4.468 4.120 -0.004 0.000 0.282 42 V C -0.234 175.948 176.094 0.147 0.000 1.031 42 V CA -0.707 61.684 62.300 0.152 0.000 0.881 42 V CB 1.385 33.274 31.823 0.109 0.000 0.982 42 V HN 0.463 nan 8.190 nan 0.000 0.451 43 L N 5.898 127.187 121.223 0.109 0.000 2.264 43 L HA 0.450 4.787 4.340 -0.004 0.000 0.289 43 L C -0.783 176.125 176.870 0.063 0.000 1.044 43 L CA -0.558 54.329 54.840 0.079 0.000 0.807 43 L CB 1.286 43.384 42.059 0.064 0.000 1.192 43 L HN 0.366 nan 8.230 nan 0.000 0.425 44 L N 4.483 125.742 121.223 0.061 0.000 2.317 44 L HA 0.456 4.794 4.340 -0.004 0.000 0.281 44 L C 0.096 176.992 176.870 0.043 0.000 1.024 44 L CA -0.176 54.695 54.840 0.052 0.000 0.810 44 L CB 1.572 43.668 42.059 0.062 0.000 1.240 44 L HN 0.497 nan 8.230 nan 0.000 0.427 45 R N 3.078 123.596 120.500 0.030 0.000 2.246 45 R HA 0.651 4.988 4.340 -0.004 0.000 0.332 45 R C -1.009 175.297 176.300 0.009 0.000 0.974 45 R CA -0.458 55.654 56.100 0.021 0.000 0.837 45 R CB 0.977 31.286 30.300 0.015 0.000 1.145 45 R HN 0.532 nan 8.270 nan 0.000 0.467 46 V N 0.906 120.825 119.914 0.008 0.000 2.769 46 V HA 0.924 5.042 4.120 -0.004 0.000 0.312 46 V C -0.503 175.564 176.094 -0.044 0.000 1.058 46 V CA -0.898 61.386 62.300 -0.026 0.000 0.952 46 V CB 1.789 33.592 31.823 -0.034 0.000 1.019 46 V HN 0.791 nan 8.190 nan 0.000 0.445 47 A N 5.404 128.177 122.820 -0.078 0.000 2.466 47 A HA 0.812 5.130 4.320 -0.004 0.000 0.291 47 A C -0.655 176.863 177.584 -0.109 0.000 1.234 47 A CA -0.530 51.464 52.037 -0.072 0.000 0.752 47 A CB 0.429 19.399 19.000 -0.051 0.000 1.153 47 A HN 1.687 nan 8.150 nan 0.000 0.458 48 L N 0.577 121.731 121.223 -0.116 0.000 2.333 48 L HA 0.966 5.304 4.340 -0.004 0.000 0.263 48 L C -2.432 174.393 176.870 -0.074 0.000 1.014 48 L CA -1.975 52.783 54.840 -0.137 0.000 0.820 48 L CB 1.293 43.206 42.059 -0.242 0.000 1.352 48 L HN 0.357 nan 8.230 nan 0.000 0.421 49 P HA 0.413 nan 4.420 nan 0.000 0.278 49 P C -0.529 176.762 177.300 -0.015 0.000 1.238 49 P CA -0.326 62.755 63.100 -0.032 0.000 0.794 49 P CB 1.399 33.081 31.700 -0.030 0.000 0.955 56 F N 2.733 122.681 119.950 -0.002 0.000 2.091 56 F HA -0.145 4.380 4.527 -0.003 0.000 0.299 56 F C 2.120 177.922 175.800 0.002 0.000 1.103 56 F CA 2.505 60.501 58.000 -0.007 0.000 1.228 56 F CB -0.425 38.568 39.000 -0.013 0.000 0.984 56 F HN 0.019 nan 8.300 nan 0.000 0.477 57 S N 0.413 116.063 115.700 -0.084 0.000 2.382 57 S HA -0.129 4.338 4.470 -0.004 0.000 0.228 57 S C 2.328 176.845 174.600 -0.139 0.000 1.027 57 S CA 0.955 59.046 58.200 -0.183 0.000 0.991 57 S CB -0.875 62.301 63.200 -0.041 0.000 0.823 57 S HN 0.541 nan 8.310 nan 0.000 0.469 58 A N 1.949 124.731 122.820 -0.062 0.000 1.873 58 A HA -0.069 4.249 4.320 -0.004 0.000 0.215 58 A C 2.067 179.628 177.584 -0.039 0.000 1.186 58 A CA 1.315 53.332 52.037 -0.033 0.000 0.616 58 A CB -0.401 18.599 19.000 -0.001 0.000 0.823 58 A HN 0.421 nan 8.150 nan 0.000 0.442 59 K N -0.912 119.461 120.400 -0.045 0.000 2.097 59 K HA -0.059 4.258 4.320 -0.004 0.000 0.205 59 K C 1.819 178.385 176.600 -0.056 0.000 1.050 59 K CA 1.111 57.383 56.287 -0.024 0.000 0.938 59 K CB -0.301 32.203 32.500 0.007 0.000 0.718 59 K HN 0.326 nan 8.250 nan 0.000 0.442 60 L N 0.993 122.082 121.223 -0.224 0.000 2.083 60 L HA -0.168 4.170 4.340 -0.004 0.000 0.209 60 L C 2.189 179.044 176.870 -0.027 0.000 1.083 60 L CA 1.664 56.365 54.840 -0.232 0.000 0.752 60 L CB -0.599 41.137 42.059 -0.538 0.000 0.899 60 L HN 0.132 nan 8.230 nan 0.000 0.433 61 A N -0.955 121.835 122.820 -0.049 0.000 1.873 61 A HA -0.203 4.114 4.320 -0.004 0.000 0.215 61 A C 1.978 179.572 177.584 0.016 0.000 1.186 61 A CA 1.771 53.800 52.037 -0.013 0.000 0.616 61 A CB -0.800 18.186 19.000 -0.024 0.000 0.823 61 A HN 0.448 nan 8.150 nan 0.000 0.442 62 D N -0.877 119.540 120.400 0.028 0.000 2.104 62 D HA -0.171 4.467 4.640 -0.004 0.000 0.194 62 D C 1.576 177.915 176.300 0.064 0.000 0.994 62 D CA 1.498 55.521 54.000 0.039 0.000 0.830 62 D CB -0.531 40.298 40.800 0.047 0.000 0.959 62 D HN 0.452 nan 8.370 nan 0.000 0.452 63 F N 1.184 121.110 119.950 -0.040 0.000 2.161 63 F HA -0.215 4.310 4.527 -0.004 0.000 0.300 63 F C 2.107 177.894 175.800 -0.022 0.000 1.089 63 F CA 1.855 59.838 58.000 -0.028 0.000 1.282 63 F CB -0.025 38.953 39.000 -0.036 0.000 1.010 63 F HN 0.014 nan 8.300 nan 0.000 0.485 64 S N -1.222 114.441 115.700 -0.061 0.000 2.540 64 S HA 0.343 4.811 4.470 -0.004 0.000 0.222 64 S C 1.377 175.920 174.600 -0.095 0.000 1.008 64 S CA 0.230 58.348 58.200 -0.137 0.000 0.939 64 S CB -0.002 63.215 63.200 0.027 0.000 0.865 64 S HN 0.874 nan 8.310 nan 0.000 0.499 65 G N 1.003 109.764 108.800 -0.064 0.000 2.295 65 G HA2 0.165 4.122 3.960 -0.004 0.000 0.287 65 G HA3 0.165 4.122 3.960 -0.004 0.000 0.287 65 G C 1.104 175.987 174.900 -0.028 0.000 1.055 65 G CA 0.386 45.459 45.100 -0.046 0.000 0.922 65 G HN 1.820 nan 8.290 nan 0.000 0.503 66 G N -1.498 107.291 108.800 -0.018 0.000 2.225 66 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.254 66 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.254 66 G C 1.680 176.574 174.900 -0.009 0.000 0.988 66 G CA 1.588 46.680 45.100 -0.013 0.000 0.625 66 G HN 2.344 nan 8.290 nan 0.000 0.527 67 S N -1.015 114.681 115.700 -0.007 0.000 2.528 67 S HA 0.558 5.025 4.470 -0.004 0.000 0.219 67 S C 0.780 175.386 174.600 0.010 0.000 0.985 67 S CA 0.514 58.716 58.200 0.002 0.000 0.914 67 S CB 0.388 63.591 63.200 0.005 0.000 0.776 67 S HN 0.609 nan 8.310 nan 0.000 0.526 68 L N 2.738 123.970 121.223 0.014 0.000 2.307 68 L HA 0.474 4.812 4.340 -0.004 0.000 0.282 68 L C -0.657 176.209 176.870 -0.008 0.000 1.051 68 L CA 0.141 54.993 54.840 0.020 0.000 0.804 68 L CB 1.821 43.911 42.059 0.053 0.000 1.197 68 L HN 0.153 nan 8.230 nan 0.000 0.431 69 Q N 4.482 124.277 119.800 -0.008 0.000 2.310 69 Q HA 0.512 4.850 4.340 -0.004 0.000 0.270 69 Q C -0.829 175.171 176.000 0.000 0.000 1.025 69 Q CA -0.802 54.995 55.803 -0.011 0.000 0.772 69 Q CB 2.137 30.867 28.738 -0.012 0.000 1.253 69 Q HN 0.505 nan 8.270 nan 0.000 0.450 70 L N 3.293 124.519 121.223 0.005 0.000 2.290 70 L HA 0.571 4.909 4.340 -0.004 0.000 0.284 70 L C -0.652 176.239 176.870 0.035 0.000 1.078 70 L CA 0.352 55.215 54.840 0.040 0.000 0.815 70 L CB 0.352 42.451 42.059 0.066 0.000 1.162 70 L HN 0.674 nan 8.230 nan 0.000 0.435 71 L N 0.000 121.246 121.223 0.038 0.000 2.949 71 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 71 L CA 0.000 54.856 54.840 0.026 0.000 0.813 71 L CB 0.000 42.067 42.059 0.014 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502