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 2ere_1_B DATA FIRST_RESID 35 DATA SEQUENCE FACVECRQQK SKCDAHXXXX XPCTKCAKKN VPCILKRDFR RTYKRARNEA DATA SEQUENCE IEKRFKELTR TLTNL 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 35 F HA 0.000 nan 4.527 nan 0.000 0.279 35 F C 0.000 175.817 175.800 0.028 0.000 0.967 35 F CA 0.000 58.014 58.000 0.023 0.000 1.383 35 F CB 0.000 39.017 39.000 0.028 0.000 1.145 36 A N 0.533 123.249 122.820 -0.172 0.000 2.337 36 A HA 0.684 5.004 4.320 -0.000 0.000 0.329 36 A C -0.200 177.119 177.584 -0.441 0.000 1.146 36 A CA -0.296 51.593 52.037 -0.247 0.000 0.800 36 A CB 0.586 19.578 19.000 -0.013 0.000 1.220 36 A HN 1.427 nan 8.150 nan 0.000 0.472 37 C N 1.521 120.627 119.300 -0.323 0.000 2.657 37 C HA 0.456 4.916 4.460 -0.000 0.000 0.404 37 C C 1.798 176.734 174.990 -0.091 0.000 1.291 37 C CA -0.178 58.685 59.018 -0.257 0.000 2.218 37 C CB -0.565 27.061 27.740 -0.189 0.000 2.687 37 C HN 0.756 nan 8.230 nan 0.000 0.634 38 V N 1.549 121.412 119.914 -0.085 0.000 2.250 38 V HA -0.228 3.891 4.120 -0.000 0.000 0.250 38 V C 2.784 178.821 176.094 -0.095 0.000 1.060 38 V CA 2.719 64.944 62.300 -0.126 0.000 1.030 38 V CB -1.183 30.398 31.823 -0.403 0.000 0.643 38 V HN 1.032 nan 8.190 nan 0.000 0.445 39 E N -0.194 119.938 120.200 -0.114 0.000 2.058 39 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 39 E C 2.140 178.734 176.600 -0.010 0.000 0.997 39 E CA 2.104 58.463 56.400 -0.069 0.000 0.801 39 E CB -0.739 28.915 29.700 -0.076 0.000 0.746 39 E HN 0.637 nan 8.360 nan 0.000 0.450 40 C N 0.310 119.601 119.300 -0.015 0.000 2.425 40 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 40 C C 2.571 177.582 174.990 0.036 0.000 1.280 40 C CA 0.802 59.818 59.018 -0.004 0.000 1.744 40 C CB -0.934 26.789 27.740 -0.027 0.000 1.989 40 C HN 0.432 nan 8.230 nan 0.000 0.491 41 R N 0.280 120.835 120.500 0.092 0.000 2.096 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 41 R C 2.268 178.652 176.300 0.141 0.000 1.127 41 R CA 1.690 57.876 56.100 0.144 0.000 0.968 41 R CB -0.406 30.064 30.300 0.283 0.000 0.861 41 R HN 0.503 nan 8.270 nan 0.000 0.440 42 Q N 0.961 120.881 119.800 0.200 0.000 2.050 42 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 42 Q C 1.428 177.433 176.000 0.008 0.000 0.980 42 Q CA 1.732 57.616 55.803 0.134 0.000 0.840 42 Q CB -0.001 28.813 28.738 0.127 0.000 0.898 42 Q HN 0.101 nan 8.270 nan 0.000 0.424 43 Q N 0.148 119.951 119.800 0.004 0.000 2.403 43 Q HA 0.189 4.528 4.340 -0.000 0.000 0.203 43 Q C -0.631 175.358 176.000 -0.019 0.000 0.932 43 Q CA 0.219 56.008 55.803 -0.022 0.000 0.945 43 Q CB 0.355 29.082 28.738 -0.019 0.000 1.045 43 Q HN 0.325 nan 8.270 nan 0.000 0.511 44 K N 0.190 120.587 120.400 -0.005 0.000 3.148 44 K HA -0.167 4.153 4.320 -0.000 0.000 0.267 44 K C -0.651 175.949 176.600 0.001 0.000 0.996 44 K CA 0.686 56.974 56.287 0.002 0.000 0.737 44 K CB -2.272 30.224 32.500 -0.007 0.000 1.308 44 K HN 0.383 nan 8.250 nan 0.000 0.470 45 S N -1.115 114.584 115.700 -0.001 0.000 2.638 45 S HA 0.655 5.124 4.470 -0.000 0.000 0.298 45 S C 0.257 174.854 174.600 -0.006 0.000 1.111 45 S CA -0.596 57.601 58.200 -0.006 0.000 1.027 45 S CB 1.839 65.032 63.200 -0.011 0.000 1.064 45 S HN 0.349 nan 8.310 nan 0.000 0.525 46 K N -0.081 120.315 120.400 -0.006 0.000 2.484 46 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 46 K C 0.040 176.630 176.600 -0.016 0.000 1.013 46 K CA -0.078 56.204 56.287 -0.007 0.000 1.029 46 K CB -0.851 31.646 32.500 -0.005 0.000 0.902 46 K HN 1.016 nan 8.250 nan 0.000 0.481 47 C N 1.985 121.271 119.300 -0.023 0.000 2.345 47 C HA 0.753 5.213 4.460 -0.000 0.000 0.323 47 C C 0.166 175.130 174.990 -0.043 0.000 1.276 47 C CA 0.304 59.296 59.018 -0.043 0.000 1.543 47 C CB 0.119 27.818 27.740 -0.069 0.000 2.211 47 C HN 0.922 nan 8.230 nan 0.000 0.493 48 D N 3.489 123.863 120.400 -0.042 0.000 2.485 48 D HA 0.633 5.273 4.640 -0.000 0.000 0.256 48 D C 0.274 176.547 176.300 -0.044 0.000 1.141 48 D CA 0.484 54.464 54.000 -0.034 0.000 0.942 48 D CB 1.216 42.003 40.800 -0.023 0.000 1.003 48 D HN 1.164 nan 8.370 nan 0.000 0.507 49 A N 0.193 122.978 122.820 -0.059 0.000 2.385 49 A HA 0.758 5.078 4.320 -0.000 0.000 0.209 49 A C 1.655 179.219 177.584 -0.033 0.000 2.123 49 A CA 1.191 53.188 52.037 -0.066 0.000 1.674 49 A CB -0.824 18.097 19.000 -0.131 0.000 1.212 49 A HN 1.857 nan 8.150 nan 0.000 0.422 57 C N -0.302 118.965 119.300 -0.055 0.000 2.775 57 C HA 0.206 4.666 4.460 -0.000 0.000 0.391 57 C C 1.988 176.954 174.990 -0.041 0.000 1.295 57 C CA 0.932 59.917 59.018 -0.054 0.000 2.119 57 C CB -0.429 27.268 27.740 -0.071 0.000 2.705 57 C HN 0.775 nan 8.230 nan 0.000 0.710 58 T N 1.961 116.494 114.554 -0.035 0.000 2.580 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 58 T C 1.913 176.596 174.700 -0.028 0.000 1.063 58 T CA 2.070 64.154 62.100 -0.028 0.000 1.170 58 T CB -0.283 68.571 68.868 -0.023 0.000 0.863 58 T HN 0.740 nan 8.240 nan 0.000 0.418 59 K N 0.913 121.295 120.400 -0.030 0.000 2.034 59 K HA -0.089 4.231 4.320 -0.000 0.000 0.214 59 K C 2.486 179.066 176.600 -0.032 0.000 1.051 59 K CA 1.117 57.387 56.287 -0.029 0.000 0.931 59 K CB -1.403 31.079 32.500 -0.031 0.000 0.715 59 K HN 0.395 nan 8.250 nan 0.000 0.446 60 C N 0.763 120.040 119.300 -0.039 0.000 2.402 60 C HA -0.071 4.389 4.460 -0.000 0.000 0.301 60 C C 2.570 177.540 174.990 -0.035 0.000 1.455 60 C CA 0.406 59.399 59.018 -0.042 0.000 1.787 60 C CB -1.521 26.188 27.740 -0.051 0.000 1.726 60 C HN 0.476 nan 8.230 nan 0.000 0.565 61 A N 0.967 123.769 122.820 -0.030 0.000 1.843 61 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 61 A C 2.377 179.947 177.584 -0.023 0.000 1.239 61 A CA 1.761 53.783 52.037 -0.025 0.000 0.606 61 A CB -1.125 17.861 19.000 -0.022 0.000 0.903 61 A HN 0.422 nan 8.150 nan 0.000 0.455 62 K N -0.732 119.655 120.400 -0.021 0.000 2.304 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 62 K C 1.979 178.566 176.600 -0.020 0.000 1.044 62 K CA 2.842 59.117 56.287 -0.019 0.000 0.932 62 K CB -1.499 30.990 32.500 -0.018 0.000 0.735 62 K HN 0.851 nan 8.250 nan 0.000 0.468 63 K N 0.291 120.676 120.400 -0.024 0.000 2.367 63 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 63 K C 0.631 177.215 176.600 -0.026 0.000 1.060 63 K CA 0.550 56.822 56.287 -0.026 0.000 1.022 63 K CB -0.212 32.270 32.500 -0.030 0.000 0.894 63 K HN 0.729 nan 8.250 nan 0.000 0.540 64 N N 0.681 119.365 118.700 -0.026 0.000 2.642 64 N HA -0.166 4.573 4.740 -0.000 0.000 0.269 64 N C -0.189 175.304 175.510 -0.029 0.000 1.073 64 N CA 0.671 53.706 53.050 -0.026 0.000 0.748 64 N CB -1.535 36.940 38.487 -0.021 0.000 0.894 64 N HN 0.762 nan 8.380 nan 0.000 0.548 65 V N -0.905 118.988 119.914 -0.035 0.000 3.130 65 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 65 V C -2.405 173.661 176.094 -0.045 0.000 1.158 65 V CA -1.812 60.464 62.300 -0.040 0.000 1.029 65 V CB 1.473 33.268 31.823 -0.047 0.000 1.057 65 V HN 0.034 nan 8.190 nan 0.000 0.436 66 P HA 0.143 nan 4.420 nan 0.000 0.257 66 P C -0.118 177.143 177.300 -0.065 0.000 1.227 66 P CA 0.191 63.260 63.100 -0.052 0.000 0.981 66 P CB -0.311 31.357 31.700 -0.052 0.000 1.044 67 C N 4.907 124.171 119.300 -0.060 0.000 2.485 67 C HA 0.454 4.914 4.460 -0.000 0.000 0.408 67 C C 0.868 175.815 174.990 -0.072 0.000 1.034 67 C CA -0.517 58.458 59.018 -0.072 0.000 1.267 67 C CB -2.697 25.003 27.740 -0.066 0.000 1.703 67 C HN 0.532 nan 8.230 nan 0.000 0.530 68 I N 5.330 125.851 120.570 -0.082 0.000 2.720 68 I HA 0.548 4.717 4.170 -0.000 0.000 0.287 68 I C 0.166 176.248 176.117 -0.058 0.000 1.090 68 I CA -0.292 60.972 61.300 -0.060 0.000 1.384 68 I CB 0.490 38.447 38.000 -0.071 0.000 1.420 68 I HN 0.529 nan 8.210 nan 0.000 0.575 69 L N 5.442 126.675 121.223 0.017 0.000 2.445 69 L HA 0.381 4.720 4.340 -0.000 0.000 0.252 69 L C 0.700 177.766 176.870 0.326 0.000 1.105 69 L CA -0.483 54.416 54.840 0.097 0.000 0.943 69 L CB 0.267 42.416 42.059 0.149 0.000 1.277 69 L HN 0.917 nan 8.230 nan 0.000 0.465 70 K N 0.893 121.472 120.400 0.298 0.000 2.385 70 K HA 0.492 4.812 4.320 -0.000 0.000 0.229 70 K C 1.374 178.208 176.600 0.391 0.000 1.089 70 K CA 0.182 56.640 56.287 0.286 0.000 1.060 70 K CB -0.069 32.543 32.500 0.188 0.000 1.698 70 K HN 0.596 nan 8.250 nan 0.000 0.469 71 R N 1.413 122.118 120.500 0.341 0.000 2.316 71 R HA -0.185 4.155 4.340 -0.000 0.000 0.257 71 R C 1.239 177.587 176.300 0.080 0.000 1.198 71 R CA 2.215 58.332 56.100 0.029 0.000 1.026 71 R CB -0.917 29.095 30.300 -0.480 0.000 0.872 71 R HN 0.899 nan 8.270 nan 0.000 0.482 72 D N -2.333 118.141 120.400 0.123 0.000 2.424 72 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 72 D C -0.103 176.284 176.300 0.145 0.000 1.150 72 D CA -0.662 53.393 54.000 0.092 0.000 0.831 72 D CB -0.456 40.380 40.800 0.061 0.000 0.981 72 D HN 0.381 nan 8.370 nan 0.000 0.500 73 F N 2.452 122.453 119.950 0.085 0.000 2.384 73 F HA 0.455 4.982 4.527 -0.000 0.000 0.338 73 F C -0.217 175.626 175.800 0.073 0.000 1.103 73 F CA -0.893 57.151 58.000 0.073 0.000 1.157 73 F CB 0.897 39.942 39.000 0.076 0.000 1.167 73 F HN -0.233 nan 8.300 nan 0.000 0.529 74 R N 5.866 125.554 120.500 -1.354 0.000 2.502 74 R HA 0.317 4.657 4.340 -0.000 0.000 0.300 74 R C -0.580 174.935 176.300 -1.308 0.000 0.984 74 R CA -1.091 54.387 56.100 -1.036 0.000 0.882 74 R CB 1.869 31.943 30.300 -0.377 0.000 1.180 74 R HN 0.841 nan 8.270 nan 0.000 0.444 75 R N 1.081 121.031 120.500 -0.917 0.000 2.829 75 R HA 0.008 4.348 4.340 -0.000 0.000 0.267 75 R C -0.780 175.504 176.300 -0.026 0.000 0.985 75 R CA 0.422 56.391 56.100 -0.219 0.000 1.128 75 R CB 0.171 30.419 30.300 -0.087 0.000 1.010 75 R HN 0.313 nan 8.270 nan 0.000 0.449 76 T N 1.924 116.529 114.554 0.084 0.000 2.794 76 T HA 0.220 4.570 4.350 -0.000 0.000 0.280 76 T C -1.036 173.657 174.700 -0.012 0.000 0.987 76 T CA -0.322 61.841 62.100 0.105 0.000 0.993 76 T CB 0.494 69.434 68.868 0.121 0.000 0.939 76 T HN 0.422 nan 8.240 nan 0.000 0.449 77 Y N 4.551 124.862 120.300 0.017 0.000 2.667 77 Y HA 0.172 4.722 4.550 -0.000 0.000 0.340 77 Y C 1.819 177.728 175.900 0.016 0.000 1.303 77 Y CA -0.782 57.326 58.100 0.012 0.000 1.769 77 Y CB -0.103 38.359 38.460 0.002 0.000 1.804 77 Y HN 0.536 nan 8.280 nan 0.000 0.451 78 K N 0.529 120.935 120.400 0.011 0.000 2.005 78 K HA -0.343 3.977 4.320 -0.000 0.000 0.229 78 K C 1.982 178.605 176.600 0.038 0.000 1.050 78 K CA 1.790 58.088 56.287 0.018 0.000 0.994 78 K CB -0.352 32.138 32.500 -0.017 0.000 0.736 78 K HN 0.475 nan 8.250 nan 0.000 0.448 79 R N 0.204 120.724 120.500 0.034 0.000 2.264 79 R HA -0.239 4.100 4.340 -0.000 0.000 0.223 79 R C 2.389 178.724 176.300 0.057 0.000 1.090 79 R CA 2.424 58.548 56.100 0.041 0.000 0.857 79 R CB -1.168 29.161 30.300 0.048 0.000 0.835 79 R HN 0.440 nan 8.270 nan 0.000 0.428 80 A N 0.978 123.850 122.820 0.086 0.000 1.929 80 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 80 A C 2.208 179.829 177.584 0.063 0.000 1.211 80 A CA 2.216 54.298 52.037 0.075 0.000 0.657 80 A CB -0.925 18.130 19.000 0.091 0.000 0.827 80 A HN 0.439 nan 8.150 nan 0.000 0.462 81 R N 0.382 120.930 120.500 0.079 0.000 2.132 81 R HA -0.234 4.106 4.340 -0.000 0.000 0.233 81 R C 1.722 178.046 176.300 0.041 0.000 1.125 81 R CA 2.611 58.749 56.100 0.063 0.000 0.914 81 R CB -1.230 29.113 30.300 0.072 0.000 0.845 81 R HN 0.613 nan 8.270 nan 0.000 0.431 82 N N 0.891 119.609 118.700 0.030 0.000 2.258 82 N HA -0.157 4.583 4.740 -0.000 0.000 0.187 82 N C 1.679 177.199 175.510 0.016 0.000 1.012 82 N CA 1.638 54.695 53.050 0.012 0.000 0.870 82 N CB -0.125 38.362 38.487 -0.001 0.000 0.977 82 N HN 0.460 nan 8.380 nan 0.000 0.434 83 E N 0.410 120.626 120.200 0.027 0.000 2.051 83 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 83 E C 2.059 178.680 176.600 0.036 0.000 0.991 83 E CA 1.132 57.550 56.400 0.030 0.000 0.799 83 E CB -0.218 29.501 29.700 0.032 0.000 0.748 83 E HN 0.448 nan 8.360 nan 0.000 0.449 84 A N 1.914 124.756 122.820 0.037 0.000 1.851 84 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 84 A C 2.251 179.866 177.584 0.052 0.000 1.195 84 A CA 1.381 53.442 52.037 0.041 0.000 0.622 84 A CB -0.902 18.120 19.000 0.037 0.000 0.831 84 A HN 0.154 nan 8.150 nan 0.000 0.444 85 I N -0.682 119.916 120.570 0.046 0.000 2.074 85 I HA -0.372 3.798 4.170 -0.000 0.000 0.238 85 I C 2.682 178.853 176.117 0.090 0.000 1.037 85 I CA 2.322 63.654 61.300 0.053 0.000 1.301 85 I CB -0.540 37.466 38.000 0.010 0.000 1.016 85 I HN 0.584 nan 8.210 nan 0.000 0.400 86 E N 0.905 121.139 120.200 0.057 0.000 2.160 86 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 86 E C 2.197 178.890 176.600 0.156 0.000 0.991 86 E CA 1.554 58.012 56.400 0.097 0.000 0.810 86 E CB 0.015 29.742 29.700 0.046 0.000 0.742 86 E HN 0.354 nan 8.360 nan 0.000 0.466 87 K N 0.423 120.884 120.400 0.102 0.000 2.001 87 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 87 K C 2.229 178.885 176.600 0.093 0.000 1.048 87 K CA 1.174 57.511 56.287 0.084 0.000 0.932 87 K CB 0.000 32.533 32.500 0.054 0.000 0.715 87 K HN 0.004 nan 8.250 nan 0.000 0.437 88 R N -0.353 120.206 120.500 0.098 0.000 2.081 88 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 88 R C 2.329 178.701 176.300 0.119 0.000 1.131 88 R CA 1.587 57.740 56.100 0.088 0.000 0.960 88 R CB -0.524 29.827 30.300 0.084 0.000 0.856 88 R HN 0.244 nan 8.270 nan 0.000 0.436 89 F N 2.382 122.337 119.950 0.008 0.000 2.126 89 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 89 F C 2.672 178.476 175.800 0.006 0.000 1.096 89 F CA 2.333 60.337 58.000 0.007 0.000 1.255 89 F CB -0.523 38.482 39.000 0.008 0.000 0.997 89 F HN -0.035 nan 8.300 nan 0.000 0.479 90 K N 0.537 120.985 120.400 0.081 0.000 1.991 90 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 90 K C 2.087 178.635 176.600 -0.087 0.000 1.049 90 K CA 2.381 58.654 56.287 -0.024 0.000 0.932 90 K CB -1.980 30.549 32.500 0.048 0.000 0.717 90 K HN 0.508 nan 8.250 nan 0.000 0.441 91 E N 0.364 120.540 120.200 -0.039 0.000 2.136 91 E HA -0.087 4.262 4.350 -0.000 0.000 0.202 91 E C 2.678 179.227 176.600 -0.084 0.000 1.019 91 E CA 3.234 59.608 56.400 -0.044 0.000 0.819 91 E CB -1.791 27.898 29.700 -0.018 0.000 0.739 91 E HN 1.201 nan 8.360 nan 0.000 0.458 92 L N 1.044 122.188 121.223 -0.133 0.000 1.990 92 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 92 L C 3.176 179.937 176.870 -0.182 0.000 1.072 92 L CA 4.173 58.910 54.840 -0.171 0.000 0.755 92 L CB -2.282 39.617 42.059 -0.267 0.000 0.889 92 L HN 0.827 nan 8.230 nan 0.000 0.432 93 T N -1.656 112.752 114.554 -0.243 0.000 2.720 93 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 93 T C 2.229 176.867 174.700 -0.103 0.000 1.037 93 T CA 3.438 65.429 62.100 -0.180 0.000 1.144 93 T CB -0.691 68.067 68.868 -0.183 0.000 0.864 93 T HN 1.009 nan 8.240 nan 0.000 0.444 94 R N 0.744 121.194 120.500 -0.084 0.000 2.328 94 R HA 0.283 4.622 4.340 -0.000 0.000 0.207 94 R C 2.461 178.733 176.300 -0.047 0.000 1.056 94 R CA 1.944 58.013 56.100 -0.052 0.000 1.016 94 R CB -2.038 28.238 30.300 -0.039 0.000 0.872 94 R HN 0.862 nan 8.270 nan 0.000 0.471 95 T N -1.384 113.134 114.554 -0.059 0.000 3.039 95 T HA 0.436 4.786 4.350 -0.000 0.000 0.250 95 T C 2.473 177.145 174.700 -0.047 0.000 1.052 95 T CA 1.366 63.437 62.100 -0.048 0.000 1.125 95 T CB -0.177 68.662 68.868 -0.050 0.000 0.908 95 T HN 0.542 nan 8.240 nan 0.000 0.473 96 L N 1.215 122.401 121.223 -0.061 0.000 2.093 96 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 96 L C 2.620 179.466 176.870 -0.040 0.000 1.085 96 L CA 2.359 57.168 54.840 -0.053 0.000 0.755 96 L CB -1.813 40.204 42.059 -0.069 0.000 0.904 96 L HN 0.449 nan 8.230 nan 0.000 0.435 97 T N 0.667 115.197 114.554 -0.041 0.000 3.361 97 T HA 0.342 4.692 4.350 -0.000 0.000 0.251 97 T C 1.039 175.725 174.700 -0.024 0.000 1.131 97 T CA 0.889 62.971 62.100 -0.030 0.000 1.001 97 T CB -1.230 67.620 68.868 -0.029 0.000 1.003 97 T HN 0.997 nan 8.240 nan 0.000 0.558 98 N N -0.104 118.581 118.700 -0.025 0.000 2.577 98 N HA 0.592 5.331 4.740 -0.000 0.000 0.285 98 N C -0.225 175.274 175.510 -0.018 0.000 1.658 98 N CA 0.206 53.245 53.050 -0.019 0.000 0.865 98 N CB -0.063 38.413 38.487 -0.019 0.000 1.419 98 N HN 0.468 nan 8.380 nan 0.000 0.495 99 L N 0.000 121.212 121.223 -0.018 0.000 0.000 99 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 99 L CA 0.000 54.831 54.840 -0.016 0.000 0.000 99 L CB 0.000 42.048 42.059 -0.017 0.000 0.000 99 L HN 0.000 nan 8.230 nan 0.000 0.000