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 1syx_1_B DATA FIRST_RESID 25 DATA SEQUENCE DVMWEYKWEN TGDAELYGPF TSAQMQTWVS EGYFPDGVYC RKLDPPGGQF DATA SEQUENCE YNSKRIDFDL YT 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.315 176.300 0.025 0.000 2.045 25 D CA 0.000 54.026 54.000 0.044 0.000 0.868 25 D CB 0.000 40.817 40.800 0.028 0.000 0.688 26 V N 2.892 122.833 119.914 0.046 0.000 2.769 26 V HA 0.704 4.822 4.120 -0.004 0.000 0.312 26 V C -0.262 175.783 176.094 -0.082 0.000 1.061 26 V CA -0.506 61.761 62.300 -0.055 0.000 0.931 26 V CB 1.956 33.760 31.823 -0.033 0.000 1.010 26 V HN 0.564 nan 8.190 nan 0.000 0.433 27 M N 3.373 122.822 119.600 -0.252 0.000 2.518 27 M HA 0.631 5.109 4.480 -0.004 0.000 0.300 27 M C -1.867 174.239 176.300 -0.323 0.000 1.175 27 M CA -0.048 55.168 55.300 -0.141 0.000 0.890 27 M CB 2.370 34.935 32.600 -0.058 0.000 1.710 27 M HN 0.604 nan 8.290 nan 0.000 0.453 28 W N 1.328 122.668 121.300 0.066 0.000 2.781 28 W HA 0.681 5.339 4.660 -0.003 0.000 0.345 28 W C -0.524 176.075 176.519 0.135 0.000 1.085 28 W CA -0.397 57.018 57.345 0.117 0.000 1.198 28 W CB 1.091 30.666 29.460 0.192 0.000 1.423 28 W HN 0.573 nan 8.180 nan 0.000 0.532 29 E N 1.097 121.536 120.200 0.400 0.000 2.343 29 E HA 0.683 5.031 4.350 -0.004 0.000 0.270 29 E C -1.679 175.210 176.600 0.482 0.000 0.895 29 E CA -1.044 55.549 56.400 0.321 0.000 0.767 29 E CB 2.641 32.417 29.700 0.127 0.000 1.248 29 E HN 0.474 nan 8.360 nan 0.000 0.440 30 Y N -0.663 119.838 120.300 0.336 0.000 2.588 30 Y HA 0.623 5.172 4.550 -0.002 0.000 0.343 30 Y C -1.525 174.451 175.900 0.126 0.000 1.065 30 Y CA -1.168 57.052 58.100 0.200 0.000 1.038 30 Y CB 1.663 40.077 38.460 -0.077 0.000 1.297 30 Y HN 0.733 nan 8.280 nan 0.000 0.467 31 K N 0.380 120.856 120.400 0.127 0.000 2.435 31 K HA 0.383 4.701 4.320 -0.004 0.000 0.251 31 K C -0.996 175.688 176.600 0.140 0.000 0.954 31 K CA -0.853 55.464 56.287 0.049 0.000 0.820 31 K CB 1.781 34.237 32.500 -0.073 0.000 1.292 31 K HN 0.854 nan 8.250 nan 0.000 0.436 32 W N 1.373 122.862 121.300 0.315 0.000 2.418 32 W HA 0.005 4.663 4.660 -0.005 0.000 0.292 32 W C 0.274 176.977 176.519 0.306 0.000 1.213 32 W CA 0.503 58.019 57.345 0.286 0.000 1.283 32 W CB 0.327 29.926 29.460 0.231 0.000 1.119 32 W HN 0.538 nan 8.180 nan 0.000 0.542 33 E N 0.054 120.483 120.200 0.382 0.000 2.221 33 E HA 0.080 4.427 4.350 -0.004 0.000 0.268 33 E C -0.500 176.008 176.600 -0.152 0.000 0.933 33 E CA -0.653 55.847 56.400 0.168 0.000 0.809 33 E CB 1.063 30.815 29.700 0.086 0.000 1.190 33 E HN -0.058 nan 8.360 nan 0.000 0.406 34 N N 2.102 120.443 118.700 -0.598 0.000 3.243 34 N HA 0.012 4.749 4.740 -0.004 0.000 0.310 34 N C -0.940 174.325 175.510 -0.409 0.000 1.313 34 N CA -0.051 52.531 53.050 -0.780 0.000 1.204 34 N CB 0.101 37.851 38.487 -1.228 0.000 1.483 34 N HN 0.417 nan 8.380 nan 0.000 0.553 35 T N -4.302 110.077 114.554 -0.293 0.000 2.930 35 T HA 0.402 4.749 4.350 -0.004 0.000 0.290 35 T C 1.295 175.885 174.700 -0.185 0.000 1.052 35 T CA -0.805 61.182 62.100 -0.190 0.000 1.017 35 T CB 1.534 70.334 68.868 -0.114 0.000 1.137 35 T HN -0.003 nan 8.240 nan 0.000 0.511 36 G N -0.285 108.441 108.800 -0.124 0.000 2.598 36 G HA2 0.034 3.991 3.960 -0.004 0.000 0.215 36 G HA3 0.034 3.991 3.960 -0.004 0.000 0.215 36 G C 0.467 175.316 174.900 -0.085 0.000 1.131 36 G CA 0.369 45.409 45.100 -0.099 0.000 0.785 36 G HN 0.778 nan 8.290 nan 0.000 0.539 37 D N 0.357 120.710 120.400 -0.078 0.000 2.324 37 D HA 0.301 4.938 4.640 -0.004 0.000 0.212 37 D C 1.652 177.918 176.300 -0.058 0.000 0.984 37 D CA 0.336 54.301 54.000 -0.057 0.000 0.885 37 D CB 0.076 40.853 40.800 -0.039 0.000 0.996 37 D HN 0.285 nan 8.370 nan 0.000 0.505 38 A N 1.322 124.105 122.820 -0.062 0.000 2.561 38 A HA -0.025 4.293 4.320 -0.004 0.000 0.234 38 A C 0.599 178.134 177.584 -0.080 0.000 1.055 38 A CA 0.169 52.188 52.037 -0.030 0.000 0.756 38 A CB 0.162 19.160 19.000 -0.004 0.000 0.986 38 A HN -0.024 nan 8.150 nan 0.000 0.505 39 E N 0.905 121.058 120.200 -0.080 0.000 2.384 39 E HA 0.180 4.528 4.350 -0.004 0.000 0.266 39 E C -0.549 175.783 176.600 -0.448 0.000 1.012 39 E CA 0.305 56.542 56.400 -0.272 0.000 0.901 39 E CB 0.579 30.076 29.700 -0.338 0.000 0.967 39 E HN 0.515 nan 8.360 nan 0.000 0.435 40 L N 3.393 124.338 121.223 -0.463 0.000 2.343 40 L HA 0.279 4.617 4.340 -0.004 0.000 0.275 40 L C -0.584 175.912 176.870 -0.623 0.000 1.056 40 L CA -0.685 53.915 54.840 -0.400 0.000 0.804 40 L CB 0.599 42.566 42.059 -0.152 0.000 1.203 40 L HN 0.420 nan 8.230 nan 0.000 0.440 41 Y N 1.033 121.178 120.300 -0.259 0.000 2.328 41 Y HA 0.445 4.992 4.550 -0.005 0.000 0.337 41 Y C 1.053 176.779 175.900 -0.290 0.000 0.966 41 Y CA -0.575 57.399 58.100 -0.210 0.000 1.136 41 Y CB 1.456 39.735 38.460 -0.302 0.000 1.170 41 Y HN 0.737 nan 8.280 nan 0.000 0.470 42 G N 4.651 113.338 108.800 -0.189 0.000 3.862 42 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.886 42 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.886 42 G C -2.506 171.912 174.900 -0.802 0.000 1.311 42 G CA -0.944 43.918 45.100 -0.396 0.000 1.264 42 G HN 0.442 nan 8.290 nan 0.000 0.784 43 P HA 0.351 nan 4.420 nan 0.000 0.276 43 P C -0.990 176.044 177.300 -0.444 0.000 1.243 43 P CA 0.087 62.958 63.100 -0.381 0.000 0.768 43 P CB 0.559 32.164 31.700 -0.158 0.000 0.856 44 F N 0.623 120.703 119.950 0.216 0.000 2.532 44 F HA 0.356 4.880 4.527 -0.004 0.000 0.321 44 F C 1.364 177.276 175.800 0.186 0.000 1.089 44 F CA -0.730 57.388 58.000 0.195 0.000 0.926 44 F CB 1.178 40.342 39.000 0.273 0.000 1.168 44 F HN 0.184 nan 8.300 nan 0.000 0.459 45 T N -1.673 113.048 114.554 0.278 0.000 2.813 45 T HA 0.141 4.488 4.350 -0.004 0.000 0.297 45 T C 1.117 175.929 174.700 0.188 0.000 1.036 45 T CA -0.340 61.881 62.100 0.202 0.000 1.044 45 T CB 0.971 69.890 68.868 0.085 0.000 0.993 45 T HN 0.526 nan 8.240 nan 0.000 0.535 46 S N 1.331 117.194 115.700 0.271 0.000 2.368 46 S HA -0.058 4.410 4.470 -0.004 0.000 0.225 46 S C 2.526 177.098 174.600 -0.047 0.000 1.030 46 S CA 1.026 59.346 58.200 0.200 0.000 0.999 46 S CB -0.997 62.477 63.200 0.456 0.000 0.844 46 S HN 0.912 nan 8.310 nan 0.000 0.459 47 A N 1.103 123.909 122.820 -0.024 0.000 1.908 47 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 47 A C 2.112 179.524 177.584 -0.288 0.000 1.181 47 A CA 1.926 53.900 52.037 -0.106 0.000 0.627 47 A CB -0.756 18.205 19.000 -0.064 0.000 0.818 47 A HN 0.443 nan 8.150 nan 0.000 0.445 48 Q N -1.137 118.434 119.800 -0.382 0.000 2.061 48 Q HA -0.156 4.181 4.340 -0.004 0.000 0.204 48 Q C 2.103 177.486 176.000 -1.028 0.000 0.984 48 Q CA 2.004 57.330 55.803 -0.795 0.000 0.846 48 Q CB -0.277 28.011 28.738 -0.751 0.000 0.902 48 Q HN 0.557 nan 8.270 nan 0.000 0.421 49 M N -0.350 118.811 119.600 -0.732 0.000 2.117 49 M HA -0.158 4.319 4.480 -0.004 0.000 0.262 49 M C 2.130 178.051 176.300 -0.631 0.000 1.065 49 M CA 1.535 56.361 55.300 -0.790 0.000 1.114 49 M CB -1.060 30.531 32.600 -1.681 0.000 1.361 49 M HN 0.269 nan 8.290 nan 0.000 0.408 50 Q N 0.313 119.830 119.800 -0.472 0.000 2.084 50 Q HA -0.097 4.240 4.340 -0.004 0.000 0.202 50 Q C 1.841 177.766 176.000 -0.126 0.000 0.978 50 Q CA 2.368 58.093 55.803 -0.131 0.000 0.844 50 Q CB -0.573 28.154 28.738 -0.018 0.000 0.898 50 Q HN 0.475 nan 8.270 nan 0.000 0.426 51 T N -0.200 114.208 114.554 -0.244 0.000 2.708 51 T HA -0.151 4.197 4.350 -0.004 0.000 0.266 51 T C 1.059 175.709 174.700 -0.083 0.000 1.037 51 T CA 1.348 63.329 62.100 -0.199 0.000 1.146 51 T CB -0.379 68.298 68.868 -0.319 0.000 0.865 51 T HN 0.400 nan 8.240 nan 0.000 0.435 52 W N 1.078 122.235 121.300 -0.238 0.000 2.363 52 W HA 0.005 4.661 4.660 -0.007 0.000 0.296 52 W C 2.352 178.615 176.519 -0.427 0.000 1.212 52 W CA -0.237 56.881 57.345 -0.379 0.000 1.260 52 W CB -1.524 27.489 29.460 -0.746 0.000 1.131 52 W HN 0.107 nan 8.180 nan 0.000 0.530 53 V N 1.175 121.056 119.914 -0.054 0.000 2.261 53 V HA -0.307 3.810 4.120 -0.004 0.000 0.246 53 V C 2.506 178.604 176.094 0.006 0.000 1.047 53 V CA 2.693 65.020 62.300 0.044 0.000 1.015 53 V CB -1.460 30.489 31.823 0.210 0.000 0.642 53 V HN 0.266 nan 8.190 nan 0.000 0.446 54 S N -0.438 115.267 115.700 0.007 0.000 2.474 54 S HA -0.126 4.342 4.470 -0.004 0.000 0.235 54 S C 1.524 176.104 174.600 -0.034 0.000 0.997 54 S CA 1.232 59.428 58.200 -0.006 0.000 0.949 54 S CB -0.389 62.809 63.200 -0.003 0.000 0.766 54 S HN 0.737 nan 8.310 nan 0.000 0.517 55 E N 0.599 120.778 120.200 -0.035 0.000 2.479 55 E HA 0.295 4.642 4.350 -0.004 0.000 0.193 55 E C 1.074 177.480 176.600 -0.323 0.000 1.049 55 E CA 0.134 56.471 56.400 -0.106 0.000 0.870 55 E CB 0.011 29.748 29.700 0.062 0.000 0.944 55 E HN 0.694 nan 8.360 nan 0.000 0.492 56 G N 0.767 109.427 108.800 -0.232 0.000 2.143 56 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.249 56 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.249 56 G C 0.461 175.179 174.900 -0.302 0.000 0.981 56 G CA 0.355 45.309 45.100 -0.243 0.000 0.665 56 G HN 0.404 nan 8.290 nan 0.000 0.528 57 Y N -0.929 119.209 120.300 -0.271 0.000 2.457 57 Y HA 0.308 4.855 4.550 -0.005 0.000 0.292 57 Y C 1.251 177.026 175.900 -0.209 0.000 1.125 57 Y CA 0.692 58.576 58.100 -0.360 0.000 1.254 57 Y CB 0.211 38.270 38.460 -0.668 0.000 1.012 57 Y HN 0.294 nan 8.280 nan 0.000 0.555 58 F N 0.559 120.588 119.950 0.131 0.000 2.532 58 F HA 0.352 4.874 4.527 -0.007 0.000 0.313 58 F C -1.790 174.049 175.800 0.065 0.000 1.301 58 F CA -3.852 54.193 58.000 0.076 0.000 1.154 58 F CB -0.073 38.869 39.000 -0.097 0.000 1.335 58 F HN -0.092 nan 8.300 nan 0.000 0.542 59 P HA -0.113 nan 4.420 nan 0.000 0.222 59 P C 0.326 177.693 177.300 0.111 0.000 1.147 59 P CA 1.435 64.602 63.100 0.112 0.000 0.790 59 P CB 0.503 32.245 31.700 0.070 0.000 0.780 60 D N -0.776 119.714 120.400 0.150 0.000 2.431 60 D HA 0.249 4.887 4.640 -0.004 0.000 0.213 60 D C 1.043 177.371 176.300 0.047 0.000 1.130 60 D CA 0.338 54.400 54.000 0.102 0.000 0.834 60 D CB 0.931 41.806 40.800 0.124 0.000 0.985 60 D HN 0.135 nan 8.370 nan 0.000 0.504 61 G N 1.148 109.986 108.800 0.063 0.000 2.814 61 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.677 61 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.677 61 G C -0.255 174.481 174.900 -0.274 0.000 1.429 61 G CA -0.358 44.694 45.100 -0.080 0.000 0.868 61 G HN 0.368 nan 8.290 nan 0.000 0.553 62 V N -2.678 116.915 119.914 -0.536 0.000 3.102 62 V HA 0.801 4.918 4.120 -0.004 0.000 0.312 62 V C -0.423 175.364 176.094 -0.511 0.000 1.135 62 V CA -1.773 60.133 62.300 -0.657 0.000 1.022 62 V CB 1.886 33.029 31.823 -1.132 0.000 1.056 62 V HN 1.079 nan 8.190 nan 0.000 0.436 63 Y N 1.960 122.247 120.300 -0.023 0.000 2.477 63 Y HA 0.623 5.171 4.550 -0.003 0.000 0.349 63 Y C 0.762 176.868 175.900 0.343 0.000 0.977 63 Y CA -0.320 57.859 58.100 0.132 0.000 1.214 63 Y CB 0.899 39.378 38.460 0.031 0.000 1.124 63 Y HN 1.019 nan 8.280 nan 0.000 0.521 64 C N 3.264 122.867 119.300 0.504 0.000 2.667 64 C HA 1.019 5.476 4.460 -0.004 0.000 0.323 64 C C -0.579 174.717 174.990 0.510 0.000 1.214 64 C CA -1.229 58.120 59.018 0.553 0.000 1.721 64 C CB 1.868 29.869 27.740 0.435 0.000 2.275 64 C HN 1.025 nan 8.230 nan 0.000 0.491 65 R N 0.739 121.482 120.500 0.406 0.000 2.710 65 R HA 0.619 4.956 4.340 -0.004 0.000 0.270 65 R C -1.362 174.935 176.300 -0.005 0.000 1.021 65 R CA -0.763 55.410 56.100 0.122 0.000 0.889 65 R CB 1.034 31.076 30.300 -0.430 0.000 1.243 65 R HN 0.736 nan 8.270 nan 0.000 0.464 66 K N 1.048 121.218 120.400 -0.383 0.000 2.319 66 K HA 0.110 4.427 4.320 -0.004 0.000 0.265 66 K C 0.418 176.814 176.600 -0.340 0.000 1.000 66 K CA -0.092 55.803 56.287 -0.654 0.000 0.943 66 K CB 0.638 32.752 32.500 -0.644 0.000 0.950 66 K HN 0.496 nan 8.250 nan 0.000 0.485 67 L N 0.457 121.499 121.223 -0.301 0.000 2.529 67 L HA 0.048 4.385 4.340 -0.004 0.000 0.223 67 L C 0.548 177.326 176.870 -0.154 0.000 1.113 67 L CA 0.458 55.189 54.840 -0.182 0.000 0.861 67 L CB 0.188 42.164 42.059 -0.137 0.000 1.012 67 L HN 0.619 nan 8.230 nan 0.000 0.461 68 D N 0.463 120.759 120.400 -0.173 0.000 2.863 68 D HA 0.294 4.932 4.640 -0.004 0.000 0.245 68 D C -2.503 173.724 176.300 -0.121 0.000 1.211 68 D CA -1.303 52.623 54.000 -0.124 0.000 0.888 68 D CB 2.979 43.719 40.800 -0.101 0.000 1.483 68 D HN -0.158 nan 8.370 nan 0.000 0.533 69 P HA 0.365 nan 4.420 nan 0.000 0.279 69 P C -1.960 175.287 177.300 -0.089 0.000 1.276 69 P CA -0.918 62.136 63.100 -0.076 0.000 0.801 69 P CB 0.435 32.103 31.700 -0.054 0.000 1.127 70 P HA -0.166 nan 4.420 nan 0.000 0.219 70 P C 1.658 178.906 177.300 -0.086 0.000 1.146 70 P CA 1.697 64.751 63.100 -0.077 0.000 0.808 70 P CB -0.669 30.999 31.700 -0.054 0.000 0.779 71 G N 0.127 108.881 108.800 -0.075 0.000 2.679 71 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.222 71 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.222 71 G C 1.223 176.052 174.900 -0.118 0.000 1.164 71 G CA 2.155 47.210 45.100 -0.075 0.000 0.769 71 G HN 0.645 nan 8.290 nan 0.000 0.610 72 G N -0.849 107.848 108.800 -0.172 0.000 2.650 72 G HA2 0.084 4.041 3.960 -0.004 0.000 0.264 72 G HA3 0.084 4.041 3.960 -0.004 0.000 0.264 72 G C 0.225 174.927 174.900 -0.330 0.000 1.263 72 G CA 1.054 45.966 45.100 -0.314 0.000 0.960 72 G HN 2.041 nan 8.290 nan 0.000 0.548 73 Q N -0.859 118.721 119.800 -0.367 0.000 2.584 73 Q HA 0.049 4.387 4.340 -0.004 0.000 0.235 73 Q C -0.986 174.638 176.000 -0.626 0.000 1.360 73 Q CA 0.954 56.528 55.803 -0.382 0.000 0.626 73 Q CB -1.716 26.839 28.738 -0.305 0.000 0.753 73 Q HN 1.253 nan 8.270 nan 0.000 0.316 74 F N 4.702 124.450 119.950 -0.337 0.000 2.410 74 F HA 0.588 5.111 4.527 -0.006 0.000 0.348 74 F C 0.252 175.887 175.800 -0.275 0.000 1.106 74 F CA 0.016 57.903 58.000 -0.188 0.000 1.163 74 F CB 0.883 39.879 39.000 -0.008 0.000 1.129 74 F HN 0.442 nan 8.300 nan 0.000 0.516 75 Y N 1.238 121.759 120.300 0.368 0.000 2.485 75 Y HA 0.239 4.790 4.550 0.001 0.000 0.345 75 Y C 0.240 176.267 175.900 0.212 0.000 0.998 75 Y CA -1.400 56.858 58.100 0.263 0.000 1.059 75 Y CB 1.161 39.717 38.460 0.160 0.000 1.234 75 Y HN 0.455 nan 8.280 nan 0.000 0.461 76 N N 1.167 120.039 118.700 0.286 0.000 2.440 76 N HA -0.073 4.665 4.740 -0.004 0.000 0.265 76 N C 1.024 176.506 175.510 -0.047 0.000 1.239 76 N CA 0.604 53.618 53.050 -0.060 0.000 0.909 76 N CB 1.132 39.593 38.487 -0.043 0.000 1.066 76 N HN 0.851 nan 8.380 nan 0.000 0.474 77 S N 3.307 118.926 115.700 -0.135 0.000 2.442 77 S HA -0.126 4.342 4.470 -0.004 0.000 0.236 77 S C 1.532 176.058 174.600 -0.124 0.000 1.007 77 S CA 0.768 58.898 58.200 -0.118 0.000 0.965 77 S CB 0.019 63.188 63.200 -0.052 0.000 0.773 77 S HN 0.486 nan 8.310 nan 0.000 0.504 78 K N 1.456 121.807 120.400 -0.082 0.000 2.280 78 K HA 0.120 4.437 4.320 -0.004 0.000 0.202 78 K C 2.085 178.645 176.600 -0.068 0.000 1.047 78 K CA 0.914 57.173 56.287 -0.047 0.000 0.942 78 K CB -0.135 32.351 32.500 -0.024 0.000 0.739 78 K HN 0.469 nan 8.250 nan 0.000 0.457 79 R N -0.407 120.044 120.500 -0.081 0.000 2.334 79 R HA 0.175 4.513 4.340 -0.004 0.000 0.216 79 R C -0.236 175.970 176.300 -0.157 0.000 0.905 79 R CA -0.024 56.024 56.100 -0.086 0.000 1.064 79 R CB 0.483 30.756 30.300 -0.044 0.000 1.046 79 R HN 0.018 nan 8.270 nan 0.000 0.508 80 I N 1.508 121.914 120.570 -0.272 0.000 2.331 80 I HA 0.103 4.270 4.170 -0.004 0.000 0.292 80 I C -0.193 175.585 176.117 -0.565 0.000 0.998 80 I CA -0.659 60.367 61.300 -0.456 0.000 1.267 80 I CB 1.338 38.883 38.000 -0.757 0.000 1.386 80 I HN -0.143 nan 8.210 nan 0.000 0.476 81 D N 6.217 126.438 120.400 -0.297 0.000 2.467 81 D HA 0.203 4.840 4.640 -0.004 0.000 0.220 81 D C 0.907 177.185 176.300 -0.036 0.000 1.103 81 D CA -0.378 53.525 54.000 -0.161 0.000 0.886 81 D CB 0.418 41.184 40.800 -0.057 0.000 1.025 81 D HN 0.289 nan 8.370 nan 0.000 0.514 82 F N 1.158 121.146 119.950 0.063 0.000 2.269 82 F HA -0.123 4.405 4.527 0.002 0.000 0.301 82 F C 2.057 177.986 175.800 0.214 0.000 1.082 82 F CA 0.500 58.547 58.000 0.078 0.000 1.360 82 F CB 0.107 39.011 39.000 -0.161 0.000 1.041 82 F HN 0.307 nan 8.300 nan 0.000 0.512 83 D N 0.355 120.909 120.400 0.257 0.000 2.309 83 D HA -0.124 4.513 4.640 -0.004 0.000 0.212 83 D C 2.062 178.435 176.300 0.121 0.000 0.968 83 D CA 0.701 54.798 54.000 0.162 0.000 0.882 83 D CB -0.083 40.769 40.800 0.087 0.000 0.918 83 D HN 0.234 nan 8.370 nan 0.000 0.503 84 L N -0.648 120.630 121.223 0.091 0.000 2.376 84 L HA -0.091 4.247 4.340 -0.004 0.000 0.219 84 L C 0.744 177.488 176.870 -0.210 0.000 1.133 84 L CA 0.672 55.429 54.840 -0.137 0.000 0.816 84 L CB -0.146 41.701 42.059 -0.353 0.000 0.933 84 L HN 0.224 nan 8.230 nan 0.000 0.449 85 Y N -0.991 119.413 120.300 0.173 0.000 2.607 85 Y HA 0.117 4.663 4.550 -0.006 0.000 0.266 85 Y C 1.411 177.413 175.900 0.170 0.000 1.178 85 Y CA -0.601 57.624 58.100 0.208 0.000 1.226 85 Y CB 0.084 38.776 38.460 0.387 0.000 1.144 85 Y HN 0.050 nan 8.280 nan 0.000 0.528 86 T N 0.000 114.689 114.554 0.225 0.000 0.000 86 T HA 0.000 4.347 4.350 -0.004 0.000 0.000 86 T CA 0.000 62.191 62.100 0.152 0.000 0.000 86 T CB 0.000 68.942 68.868 0.124 0.000 0.000 86 T HN 0.000 nan 8.240 nan 0.000 0.000