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 2x6g_1_Q DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYXXXQIPQN FIAAYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.039 52.037 0.004 0.000 0.836 4 A CB 0.000 19.001 19.000 0.002 0.000 0.831 5 A N 1.865 124.689 122.820 0.007 0.000 2.306 5 A HA 0.774 5.094 4.320 0.000 0.000 0.330 5 A C 0.277 177.866 177.584 0.009 0.000 1.146 5 A CA 0.245 52.287 52.037 0.008 0.000 0.827 5 A CB 0.250 19.254 19.000 0.006 0.000 1.178 5 A HN 1.379 nan 8.150 nan 0.000 0.490 6 D N 0.627 121.034 120.400 0.011 0.000 2.751 6 D HA -0.141 4.500 4.640 0.000 0.000 0.233 6 D C 0.595 176.904 176.300 0.014 0.000 1.149 6 D CA 1.660 55.667 54.000 0.012 0.000 0.682 6 D CB -1.911 38.895 40.800 0.010 0.000 1.068 6 D HN 0.949 nan 8.370 nan 0.000 0.429 7 T N -2.035 112.529 114.554 0.016 0.000 2.802 7 T HA 0.450 4.801 4.350 0.000 0.000 0.305 7 T C -1.869 172.844 174.700 0.022 0.000 1.053 7 T CA -1.237 60.873 62.100 0.016 0.000 1.058 7 T CB 0.848 69.725 68.868 0.015 0.000 0.988 7 T HN -0.157 nan 8.240 nan 0.000 0.539 8 P HA 0.276 nan 4.420 nan 0.000 0.271 8 P C -0.147 177.177 177.300 0.039 0.000 1.218 8 P CA -0.403 62.715 63.100 0.030 0.000 0.780 8 P CB 0.283 32.000 31.700 0.028 0.000 0.901 9 T N -0.944 113.639 114.554 0.047 0.000 2.829 9 T HA 0.673 5.023 4.350 0.000 0.000 0.282 9 T C -0.135 174.603 174.700 0.063 0.000 0.990 9 T CA -0.919 61.217 62.100 0.060 0.000 1.028 9 T CB 0.905 69.802 68.868 0.048 0.000 0.951 9 T HN 0.413 nan 8.240 nan 0.000 0.460 10 A N 2.804 125.672 122.820 0.080 0.000 2.354 10 A HA 0.582 4.902 4.320 0.000 0.000 0.281 10 A C 0.395 178.001 177.584 0.036 0.000 1.174 10 A CA -0.739 51.341 52.037 0.071 0.000 0.828 10 A CB -0.575 18.473 19.000 0.081 0.000 1.099 10 A HN 1.045 nan 8.150 nan 0.000 0.516 11 c N 1.069 119.668 118.600 -0.001 0.000 2.470 11 c HA 0.649 5.219 4.570 0.000 0.000 0.341 11 c C 0.218 174.176 174.090 -0.220 0.000 1.190 11 c CA -0.602 55.628 56.329 -0.164 0.000 1.904 11 c CB 1.077 43.405 42.510 -0.303 0.000 2.354 11 c HN 0.841 nan 8.230 nan 0.000 0.509 12 c N 1.665 120.058 118.600 -0.344 0.000 2.298 12 c HA 0.510 5.080 4.570 0.000 0.000 0.323 12 c C 0.442 174.253 174.090 -0.464 0.000 1.284 12 c CA -0.305 55.895 56.329 -0.216 0.000 1.577 12 c CB -0.725 41.795 42.510 0.016 0.000 2.249 12 c HN 0.931 nan 8.230 nan 0.000 0.497 13 F N 1.430 121.347 119.950 -0.056 0.000 2.724 13 F HA 0.179 4.707 4.527 0.001 0.000 0.306 13 F C 1.393 177.077 175.800 -0.194 0.000 1.100 13 F CA 0.057 57.987 58.000 -0.116 0.000 1.255 13 F CB 0.173 39.136 39.000 -0.062 0.000 1.072 13 F HN 0.583 nan 8.300 nan 0.000 0.589 14 S N -1.742 113.937 115.700 -0.035 0.000 2.595 14 S HA 0.680 5.150 4.470 0.000 0.000 0.281 14 S C -1.290 173.289 174.600 -0.034 0.000 1.117 14 S CA -0.652 57.491 58.200 -0.094 0.000 0.873 14 S CB 2.048 65.268 63.200 0.034 0.000 1.108 14 S HN -0.052 nan 8.310 nan 0.000 0.477 20 I N 3.573 123.730 120.570 -0.688 0.000 2.428 20 I HA 0.372 4.542 4.170 0.000 0.000 0.289 20 I C -2.012 174.103 176.117 -0.003 0.000 1.019 20 I CA -2.227 58.996 61.300 -0.128 0.000 1.351 20 I CB 0.761 38.814 38.000 0.088 0.000 1.412 20 I HN 0.477 nan 8.210 nan 0.000 0.513 21 P HA -0.045 nan 4.420 nan 0.000 0.264 21 P C 0.150 177.401 177.300 -0.081 0.000 1.193 21 P CA 0.064 63.174 63.100 0.015 0.000 0.763 21 P CB 0.491 32.225 31.700 0.056 0.000 0.810 22 Q N 3.381 123.063 119.800 -0.197 0.000 2.500 22 Q HA -0.157 4.184 4.340 0.000 0.000 0.213 22 Q C 1.328 177.124 176.000 -0.340 0.000 0.974 22 Q CA 0.945 56.501 55.803 -0.412 0.000 0.918 22 Q CB -0.127 28.278 28.738 -0.554 0.000 0.980 22 Q HN 0.519 nan 8.270 nan 0.000 0.505 23 N N -1.089 117.370 118.700 -0.401 0.000 2.463 23 N HA -0.086 4.655 4.740 0.000 0.000 0.181 23 N C 0.784 176.039 175.510 -0.424 0.000 1.078 23 N CA 0.332 53.117 53.050 -0.443 0.000 0.902 23 N CB -0.092 38.081 38.487 -0.523 0.000 0.970 23 N HN 0.250 nan 8.380 nan 0.000 0.451 24 F N 0.979 120.902 119.950 -0.044 0.000 2.754 24 F HA 0.309 4.836 4.527 0.000 0.000 0.297 24 F C 0.890 176.700 175.800 0.016 0.000 1.122 24 F CA -0.645 57.351 58.000 -0.007 0.000 1.400 24 F CB 0.273 39.277 39.000 0.006 0.000 1.117 24 F HN -0.115 nan 8.300 nan 0.000 0.587 25 I N 1.047 121.680 120.570 0.105 0.000 2.618 25 I HA -0.013 4.158 4.170 0.000 0.000 0.284 25 I C 1.038 177.226 176.117 0.120 0.000 1.146 25 I CA 0.228 61.595 61.300 0.112 0.000 1.425 25 I CB 0.333 38.320 38.000 -0.022 0.000 1.383 25 I HN 0.101 nan 8.210 nan 0.000 0.562 26 A N 4.857 127.786 122.820 0.182 0.000 2.140 26 A HA 0.760 5.081 4.320 0.000 0.000 0.199 26 A C 0.635 178.327 177.584 0.180 0.000 1.416 26 A CA 0.693 52.818 52.037 0.146 0.000 1.018 26 A CB 0.415 19.489 19.000 0.124 0.000 1.117 26 A HN 0.859 nan 8.150 nan 0.000 0.480 27 A N -1.235 121.743 122.820 0.264 0.000 2.567 27 A HA 0.586 4.906 4.320 0.000 0.000 0.291 27 A C -1.210 176.619 177.584 0.408 0.000 1.048 27 A CA -0.135 52.079 52.037 0.295 0.000 0.661 27 A CB 0.016 19.115 19.000 0.164 0.000 1.288 27 A HN 1.437 nan 8.150 nan 0.000 0.424 28 Y N -0.995 119.407 120.300 0.170 0.000 2.605 28 Y HA 0.917 5.467 4.550 -0.000 0.000 0.343 28 Y C -1.521 174.449 175.900 0.118 0.000 1.036 28 Y CA -1.796 56.325 58.100 0.035 0.000 1.065 28 Y CB 1.547 39.927 38.460 -0.134 0.000 1.288 28 Y HN 0.946 nan 8.280 nan 0.000 0.481 29 F N 1.430 121.106 119.950 -0.456 0.000 2.596 29 F HA 0.409 4.936 4.527 0.000 0.000 0.311 29 F C -1.197 174.445 175.800 -0.263 0.000 1.116 29 F CA -0.915 56.822 58.000 -0.440 0.000 0.957 29 F CB 2.138 40.998 39.000 -0.233 0.000 1.250 29 F HN 0.682 nan 8.300 nan 0.000 0.444 30 E N 2.783 122.685 120.200 -0.497 0.000 2.249 30 E HA 0.327 4.678 4.350 0.000 0.000 0.280 30 E C -0.351 176.041 176.600 -0.347 0.000 1.016 30 E CA -0.561 55.657 56.400 -0.304 0.000 0.830 30 E CB 1.433 30.989 29.700 -0.239 0.000 1.081 30 E HN 0.636 nan 8.360 nan 0.000 0.395 31 T N -0.302 114.154 114.554 -0.163 0.000 2.899 31 T HA 0.108 4.458 4.350 0.000 0.000 0.295 31 T C 0.604 175.228 174.700 -0.126 0.000 1.033 31 T CA -0.833 61.205 62.100 -0.104 0.000 1.084 31 T CB 1.466 70.303 68.868 -0.051 0.000 0.979 31 T HN 0.314 nan 8.240 nan 0.000 0.532 32 S N 1.225 116.869 115.700 -0.093 0.000 2.568 32 S HA 0.088 4.558 4.470 0.000 0.000 0.282 32 S C 1.754 176.312 174.600 -0.070 0.000 1.338 32 S CA -0.139 58.011 58.200 -0.084 0.000 1.045 32 S CB 0.033 63.207 63.200 -0.045 0.000 0.873 32 S HN 1.033 nan 8.310 nan 0.000 0.516 33 S N 3.690 119.351 115.700 -0.065 0.000 2.419 33 S HA -0.195 4.275 4.470 0.000 0.000 0.233 33 S C 1.642 176.219 174.600 -0.037 0.000 1.016 33 S CA 1.305 59.475 58.200 -0.051 0.000 0.974 33 S CB -0.614 62.559 63.200 -0.045 0.000 0.786 33 S HN 0.859 nan 8.310 nan 0.000 0.492 34 Q N 0.509 120.290 119.800 -0.030 0.000 2.152 34 Q HA -0.049 4.291 4.340 0.000 0.000 0.206 34 Q C 1.310 177.299 176.000 -0.017 0.000 0.985 34 Q CA 1.087 56.880 55.803 -0.016 0.000 0.863 34 Q CB -0.712 28.022 28.738 -0.007 0.000 0.904 34 Q HN 0.615 nan 8.270 nan 0.000 0.422 35 c N -0.275 118.302 118.600 -0.038 0.000 2.912 35 c HA -0.053 4.518 4.570 0.000 0.000 0.308 35 c C 2.251 176.306 174.090 -0.057 0.000 1.391 35 c CA 0.401 56.691 56.329 -0.066 0.000 2.018 35 c CB 0.230 42.665 42.510 -0.126 0.000 2.286 35 c HN 0.609 nan 8.230 nan 0.000 0.729 36 S N -0.633 115.013 115.700 -0.091 0.000 2.527 36 S HA 0.148 4.618 4.470 0.000 0.000 0.227 36 S C 0.126 174.691 174.600 -0.059 0.000 1.059 36 S CA 0.099 58.276 58.200 -0.037 0.000 0.919 36 S CB -0.021 63.204 63.200 0.042 0.000 0.805 36 S HN 0.768 nan 8.310 nan 0.000 0.500 37 K N 2.045 122.366 120.400 -0.132 0.000 2.259 37 K HA 0.609 4.929 4.320 0.000 0.000 0.249 37 K C -3.091 173.481 176.600 -0.045 0.000 0.942 37 K CA -2.393 53.849 56.287 -0.075 0.000 0.816 37 K CB 1.244 33.673 32.500 -0.120 0.000 1.155 37 K HN 0.068 nan 8.250 nan 0.000 0.428 38 P HA 0.193 nan 4.420 nan 0.000 0.272 38 P C -0.630 176.688 177.300 0.031 0.000 1.230 38 P CA -0.456 62.642 63.100 -0.003 0.000 0.788 38 P CB 0.767 32.461 31.700 -0.008 0.000 0.949 39 G N -0.531 108.251 108.800 -0.029 0.000 2.759 39 G HA2 0.514 4.474 3.960 0.000 0.000 0.297 39 G HA3 0.514 4.474 3.960 0.000 0.000 0.297 39 G C -1.857 172.988 174.900 -0.091 0.000 1.434 39 G CA -0.399 44.689 45.100 -0.020 0.000 0.980 39 G HN 0.365 nan 8.290 nan 0.000 0.531 40 V N 2.231 122.063 119.914 -0.138 0.000 2.513 40 V HA 0.567 4.687 4.120 0.000 0.000 0.299 40 V C -0.170 175.813 176.094 -0.186 0.000 1.035 40 V CA -0.655 61.515 62.300 -0.217 0.000 0.889 40 V CB 1.674 33.264 31.823 -0.390 0.000 0.988 40 V HN 0.636 nan 8.190 nan 0.000 0.440 41 I N 4.523 125.003 120.570 -0.150 0.000 2.389 41 I HA 0.438 4.608 4.170 0.000 0.000 0.288 41 I C -1.040 175.018 176.117 -0.097 0.000 0.999 41 I CA -0.258 61.021 61.300 -0.035 0.000 1.129 41 I CB 1.480 39.530 38.000 0.084 0.000 1.288 41 I HN 0.406 nan 8.210 nan 0.000 0.444 42 F N 6.424 126.498 119.950 0.207 0.000 2.410 42 F HA 0.345 4.873 4.527 0.000 0.000 0.349 42 F C 0.011 175.917 175.800 0.176 0.000 1.117 42 F CA -0.642 57.499 58.000 0.235 0.000 1.104 42 F CB 1.258 40.430 39.000 0.287 0.000 1.122 42 F HN 0.265 nan 8.300 nan 0.000 0.483 43 L N 4.950 126.361 121.223 0.314 0.000 2.255 43 L HA 0.390 4.731 4.340 0.000 0.000 0.289 43 L C 0.472 177.472 176.870 0.215 0.000 1.046 43 L CA -0.128 54.831 54.840 0.198 0.000 0.816 43 L CB 0.392 42.514 42.059 0.105 0.000 1.197 43 L HN 0.730 nan 8.230 nan 0.000 0.427 44 T N 1.031 115.697 114.554 0.188 0.000 2.828 44 T HA 0.237 4.587 4.350 0.000 0.000 0.290 44 T C 1.129 175.910 174.700 0.135 0.000 1.019 44 T CA -0.275 61.933 62.100 0.180 0.000 1.031 44 T CB 0.736 69.694 68.868 0.149 0.000 1.001 44 T HN 0.716 nan 8.240 nan 0.000 0.531 45 K N 0.174 120.664 120.400 0.150 0.000 2.152 45 K HA -0.046 4.274 4.320 0.000 0.000 0.206 45 K C 2.046 178.694 176.600 0.080 0.000 1.048 45 K CA 0.888 57.243 56.287 0.114 0.000 0.933 45 K CB -0.052 32.526 32.500 0.130 0.000 0.721 45 K HN 0.352 nan 8.250 nan 0.000 0.447 46 R N 0.736 121.277 120.500 0.069 0.000 2.343 46 R HA 0.084 4.424 4.340 0.000 0.000 0.202 46 R C 0.269 176.587 176.300 0.028 0.000 1.023 46 R CA 0.203 56.322 56.100 0.032 0.000 1.084 46 R CB -0.608 29.688 30.300 -0.006 0.000 0.956 46 R HN 0.079 nan 8.270 nan 0.000 0.478 47 S N 0.680 116.406 115.700 0.044 0.000 3.533 47 S HA -0.212 4.258 4.470 0.000 0.000 0.347 47 S C 0.350 174.970 174.600 0.032 0.000 1.101 47 S CA 1.241 59.462 58.200 0.036 0.000 1.009 47 S CB -1.094 62.118 63.200 0.020 0.000 0.916 47 S HN 0.654 nan 8.310 nan 0.000 0.496 48 R N 0.882 121.408 120.500 0.043 0.000 2.540 48 R HA 0.485 4.826 4.340 0.000 0.000 0.287 48 R C -0.535 175.811 176.300 0.077 0.000 0.980 48 R CA -0.744 55.382 56.100 0.044 0.000 0.966 48 R CB 0.752 31.068 30.300 0.026 0.000 1.106 48 R HN 0.327 nan 8.270 nan 0.000 0.480 49 Q N 2.230 122.075 119.800 0.075 0.000 2.290 49 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 49 Q C -1.038 175.041 176.000 0.132 0.000 0.941 49 Q CA -1.009 54.855 55.803 0.100 0.000 0.912 49 Q CB 2.636 31.411 28.738 0.062 0.000 1.244 49 Q HN 0.383 nan 8.270 nan 0.000 0.441 50 V N 2.309 122.339 119.914 0.194 0.000 2.483 50 V HA 0.232 4.352 4.120 0.000 0.000 0.297 50 V C -0.246 176.002 176.094 0.257 0.000 1.027 50 V CA -0.853 61.584 62.300 0.230 0.000 0.855 50 V CB 1.733 33.724 31.823 0.281 0.000 0.995 50 V HN 0.946 nan 8.190 nan 0.000 0.424 51 c N 4.344 123.080 118.600 0.227 0.000 2.601 51 c HA 0.807 5.377 4.570 0.000 0.000 0.409 51 c C 0.802 175.071 174.090 0.298 0.000 1.293 51 c CA -0.044 56.429 56.329 0.240 0.000 2.101 51 c CB -0.083 42.572 42.510 0.243 0.000 2.639 51 c HN 1.052 nan 8.230 nan 0.000 0.592 52 A N 2.053 124.978 122.820 0.175 0.000 2.587 52 A HA 0.623 4.943 4.320 0.000 0.000 0.293 52 A C -1.340 175.935 177.584 -0.514 0.000 1.087 52 A CA -0.362 51.666 52.037 -0.015 0.000 0.692 52 A CB 0.974 20.036 19.000 0.103 0.000 1.291 52 A HN 0.732 nan 8.150 nan 0.000 0.407 53 D N 1.209 121.115 120.400 -0.823 0.000 2.295 53 D HA 0.432 5.073 4.640 0.000 0.000 0.248 53 D C -1.811 174.148 176.300 -0.569 0.000 1.154 53 D CA -1.644 51.737 54.000 -1.032 0.000 0.857 53 D CB 1.510 41.782 40.800 -0.881 0.000 1.117 53 D HN 0.092 nan 8.370 nan 0.000 0.468 54 P HA 0.018 nan 4.420 nan 0.000 0.239 54 P C 0.749 177.899 177.300 -0.250 0.000 1.184 54 P CA 0.465 63.387 63.100 -0.296 0.000 0.760 54 P CB 0.425 32.005 31.700 -0.199 0.000 0.884 55 S N -0.944 114.607 115.700 -0.248 0.000 2.446 55 S HA 0.004 4.474 4.470 0.000 0.000 0.225 55 S C 0.783 175.281 174.600 -0.171 0.000 1.016 55 S CA 0.412 58.513 58.200 -0.164 0.000 0.943 55 S CB -0.356 62.781 63.200 -0.105 0.000 0.786 55 S HN 0.334 nan 8.310 nan 0.000 0.508 56 E N 1.285 121.332 120.200 -0.256 0.000 2.366 56 E HA 0.117 4.467 4.350 0.000 0.000 0.266 56 E C 0.409 176.825 176.600 -0.306 0.000 1.051 56 E CA -0.101 56.159 56.400 -0.234 0.000 0.884 56 E CB 0.600 30.152 29.700 -0.247 0.000 1.006 56 E HN 0.339 nan 8.360 nan 0.000 0.417 57 E N 2.181 122.296 120.200 -0.142 0.000 2.158 57 E HA -0.102 4.248 4.350 0.000 0.000 0.191 57 E C 1.772 178.309 176.600 -0.106 0.000 0.982 57 E CA 0.586 56.929 56.400 -0.096 0.000 0.823 57 E CB 0.004 29.704 29.700 0.000 0.000 0.766 57 E HN 0.721 nan 8.360 nan 0.000 0.468 58 W N 0.724 121.920 121.300 -0.173 0.000 2.388 58 W HA -0.088 4.572 4.660 0.001 0.000 0.294 58 W C 1.524 177.748 176.519 -0.492 0.000 1.212 58 W CA 0.324 57.472 57.345 -0.327 0.000 1.271 58 W CB -1.075 28.122 29.460 -0.438 0.000 1.126 58 W HN -0.169 nan 8.180 nan 0.000 0.535 59 V N 2.794 121.911 119.914 -1.328 0.000 2.219 59 V HA -0.388 3.732 4.120 0.000 0.000 0.248 59 V C 2.857 178.774 176.094 -0.295 0.000 1.053 59 V CA 3.130 64.871 62.300 -0.932 0.000 1.009 59 V CB -1.245 30.032 31.823 -0.911 0.000 0.636 59 V HN 0.213 nan 8.190 nan 0.000 0.445 60 Q N -0.621 119.015 119.800 -0.274 0.000 2.181 60 Q HA -0.272 4.069 4.340 0.000 0.000 0.205 60 Q C 2.228 178.195 176.000 -0.054 0.000 0.980 60 Q CA 1.557 57.272 55.803 -0.146 0.000 0.862 60 Q CB -0.263 28.397 28.738 -0.130 0.000 0.905 60 Q HN 0.465 nan 8.270 nan 0.000 0.429 61 K N 0.252 120.650 120.400 -0.003 0.000 2.057 61 K HA -0.083 4.238 4.320 0.000 0.000 0.206 61 K C 1.664 178.398 176.600 0.224 0.000 1.050 61 K CA 1.293 57.647 56.287 0.111 0.000 0.935 61 K CB -0.246 32.357 32.500 0.173 0.000 0.715 61 K HN 0.329 nan 8.250 nan 0.000 0.439 62 Y N -0.639 119.671 120.300 0.016 0.000 2.128 62 Y HA -0.272 4.279 4.550 0.000 0.000 0.284 62 Y C 2.298 178.193 175.900 -0.009 0.000 1.154 62 Y CA 0.726 58.843 58.100 0.029 0.000 1.149 62 Y CB -0.305 38.159 38.460 0.006 0.000 0.976 62 Y HN -0.079 nan 8.280 nan 0.000 0.505 63 V N -0.983 118.973 119.914 0.070 0.000 2.392 63 V HA -0.315 3.806 4.120 0.000 0.000 0.249 63 V C 2.398 178.356 176.094 -0.226 0.000 1.059 63 V CA 2.472 64.548 62.300 -0.373 0.000 1.051 63 V CB -0.503 30.949 31.823 -0.618 0.000 0.658 63 V HN 0.446 nan 8.190 nan 0.000 0.455 64 S N -0.510 115.139 115.700 -0.086 0.000 2.368 64 S HA -0.209 4.261 4.470 0.000 0.000 0.225 64 S C 1.718 176.310 174.600 -0.013 0.000 1.030 64 S CA 1.819 59.995 58.200 -0.040 0.000 0.999 64 S CB -0.611 62.580 63.200 -0.014 0.000 0.844 64 S HN 0.797 nan 8.310 nan 0.000 0.459 65 D N 1.347 121.751 120.400 0.005 0.000 2.123 65 D HA -0.084 4.556 4.640 0.000 0.000 0.196 65 D C 1.957 178.257 176.300 0.001 0.000 0.992 65 D CA 1.064 55.062 54.000 -0.004 0.000 0.833 65 D CB -0.514 40.267 40.800 -0.031 0.000 0.954 65 D HN 0.382 nan 8.370 nan 0.000 0.455 66 L N 0.881 122.112 121.223 0.012 0.000 1.976 66 L HA -0.154 4.186 4.340 0.000 0.000 0.209 66 L C 2.481 179.393 176.870 0.071 0.000 1.071 66 L CA 1.170 56.046 54.840 0.061 0.000 0.746 66 L CB -0.357 41.775 42.059 0.122 0.000 0.890 66 L HN -0.069 nan 8.230 nan 0.000 0.432 67 E N 0.171 120.400 120.200 0.050 0.000 2.110 67 E HA -0.172 4.179 4.350 0.000 0.000 0.193 67 E C 2.182 178.811 176.600 0.047 0.000 0.988 67 E CA 1.215 57.660 56.400 0.075 0.000 0.804 67 E CB -0.170 29.567 29.700 0.061 0.000 0.745 67 E HN 0.501 nan 8.360 nan 0.000 0.458 68 L N 1.137 122.376 121.223 0.026 0.000 2.591 68 L HA 0.025 4.365 4.340 0.000 0.000 0.228 68 L C 1.217 178.098 176.870 0.018 0.000 1.133 68 L CA -0.121 54.730 54.840 0.018 0.000 0.880 68 L CB -0.060 42.005 42.059 0.009 0.000 1.033 68 L HN -0.018 nan 8.230 nan 0.000 0.450 69 S N 0.000 115.714 115.700 0.023 0.000 2.498 69 S HA 0.000 4.470 4.470 0.000 0.000 0.327 69 S CA 0.000 58.212 58.200 0.020 0.000 1.107 69 S CB 0.000 63.207 63.200 0.011 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517