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 3h1j_1_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.603 176.600 0.006 0.000 1.382 12 E CA 0.000 56.403 56.400 0.005 0.000 0.976 12 E CB 0.000 29.702 29.700 0.004 0.000 0.812 13 L N 0.849 122.076 121.223 0.006 0.000 2.416 13 L HA 0.843 5.183 4.340 -0.000 0.000 0.263 13 L C -0.506 176.370 176.870 0.009 0.000 1.065 13 L CA -0.931 53.913 54.840 0.006 0.000 0.798 13 L CB 1.820 43.881 42.059 0.004 0.000 1.267 13 L HN -0.114 nan 8.230 nan 0.000 0.467 14 V N 0.811 120.731 119.914 0.010 0.000 2.447 14 V HA 0.210 4.330 4.120 -0.000 0.000 0.292 14 V C -0.867 175.237 176.094 0.016 0.000 1.021 14 V CA -0.400 61.908 62.300 0.015 0.000 0.850 14 V CB 1.154 32.986 31.823 0.016 0.000 1.005 14 V HN 0.785 nan 8.190 nan 0.000 0.426 15 D N 8.115 128.527 120.400 0.019 0.000 2.363 15 D HA 0.160 4.800 4.640 -0.000 0.000 0.263 15 D C -0.880 175.438 176.300 0.030 0.000 1.258 15 D CA -1.783 52.230 54.000 0.022 0.000 0.907 15 D CB 1.718 42.532 40.800 0.024 0.000 1.107 15 D HN 0.274 nan 8.370 nan 0.000 0.495 16 P HA -0.206 nan 4.420 nan 0.000 0.224 16 P C 1.556 178.890 177.300 0.056 0.000 1.142 16 P CA 0.369 63.494 63.100 0.041 0.000 0.778 16 P CB 0.334 32.057 31.700 0.038 0.000 0.764 17 L N 0.938 122.193 121.223 0.054 0.000 2.046 17 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 17 L C 2.439 179.345 176.870 0.059 0.000 1.077 17 L CA 2.784 57.660 54.840 0.061 0.000 0.747 17 L CB -1.723 40.368 42.059 0.053 0.000 0.896 17 L HN 0.054 nan 8.230 nan 0.000 0.432 18 T N -4.992 109.593 114.554 0.053 0.000 2.701 18 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 18 T C 1.860 176.598 174.700 0.064 0.000 1.040 18 T CA 1.599 63.732 62.100 0.055 0.000 1.147 18 T CB -1.255 67.641 68.868 0.046 0.000 0.865 18 T HN 0.319 nan 8.240 nan 0.000 0.426 19 T N 2.329 116.919 114.554 0.060 0.000 2.649 19 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 19 T C 1.859 176.618 174.700 0.098 0.000 1.036 19 T CA 1.885 64.024 62.100 0.066 0.000 1.157 19 T CB -0.564 68.334 68.868 0.050 0.000 0.861 19 T HN 0.446 nan 8.240 nan 0.000 0.445 20 I N -0.084 120.549 120.570 0.105 0.000 2.617 20 I HA -0.022 4.148 4.170 -0.000 0.000 0.256 20 I C 2.684 178.880 176.117 0.131 0.000 1.167 20 I CA 0.753 62.146 61.300 0.154 0.000 1.469 20 I CB -0.335 37.749 38.000 0.139 0.000 1.098 20 I HN 0.112 nan 8.210 nan 0.000 0.436 21 R N 0.973 121.525 120.500 0.088 0.000 2.120 21 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 21 R C 2.042 178.384 176.300 0.070 0.000 1.123 21 R CA 1.258 57.395 56.100 0.062 0.000 0.975 21 R CB -0.131 30.206 30.300 0.060 0.000 0.866 21 R HN 0.497 nan 8.270 nan 0.000 0.446 22 E N -0.490 119.763 120.200 0.090 0.000 2.006 22 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 22 E C 1.891 178.542 176.600 0.085 0.000 0.993 22 E CA 1.405 57.859 56.400 0.090 0.000 0.808 22 E CB -0.378 29.376 29.700 0.090 0.000 0.764 22 E HN 0.404 nan 8.360 nan 0.000 0.449 23 H N 0.845 119.942 119.070 0.045 0.000 2.362 23 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 23 H C 1.925 177.277 175.328 0.040 0.000 1.113 23 H CA 2.000 58.070 56.048 0.038 0.000 1.253 23 H CB -0.648 29.133 29.762 0.031 0.000 1.363 23 H HN 0.168 nan 8.280 nan 0.000 0.494 24 c N 0.612 119.011 118.600 -0.335 0.000 2.440 24 c HA -0.042 4.528 4.570 -0.000 0.000 0.278 24 c C 2.489 176.484 174.090 -0.158 0.000 1.295 24 c CA 1.097 57.222 56.329 -0.341 0.000 1.738 24 c CB -0.727 41.697 42.510 -0.143 0.000 1.987 24 c HN 0.701 nan 8.230 nan 0.000 0.492 25 E N 0.112 120.295 120.200 -0.028 0.000 2.409 25 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 25 E C 2.022 178.655 176.600 0.055 0.000 1.024 25 E CA 0.630 57.089 56.400 0.099 0.000 0.861 25 E CB -0.059 29.761 29.700 0.200 0.000 0.788 25 E HN 0.563 nan 8.360 nan 0.000 0.521 26 Q N 0.053 119.841 119.800 -0.020 0.000 2.172 26 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 26 Q C 0.452 176.439 176.000 -0.022 0.000 0.964 26 Q CA 0.671 56.468 55.803 -0.010 0.000 0.855 26 Q CB -0.018 28.715 28.738 -0.007 0.000 0.918 26 Q HN 0.062 nan 8.270 nan 0.000 0.444 27 T N 1.343 115.854 114.554 -0.072 0.000 2.923 27 T HA -0.140 4.210 4.350 -0.000 0.000 0.309 27 T C 1.133 175.824 174.700 -0.015 0.000 1.059 27 T CA 0.342 62.406 62.100 -0.061 0.000 1.133 27 T CB 0.498 69.307 68.868 -0.099 0.000 1.053 27 T HN 0.323 nan 8.240 nan 0.000 0.530 28 E N 3.407 123.597 120.200 -0.017 0.000 2.063 28 E HA -0.252 4.098 4.350 -0.000 0.000 0.221 28 E C 1.927 178.532 176.600 0.008 0.000 1.052 28 E CA 2.173 58.569 56.400 -0.005 0.000 0.891 28 E CB -0.128 29.563 29.700 -0.014 0.000 0.792 28 E HN 0.667 nan 8.360 nan 0.000 0.482 29 K N -0.376 120.024 120.400 -0.001 0.000 2.020 29 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 29 K C 2.499 179.141 176.600 0.071 0.000 1.050 29 K CA 1.689 57.986 56.287 0.017 0.000 0.929 29 K CB -0.752 31.741 32.500 -0.011 0.000 0.714 29 K HN 0.311 nan 8.250 nan 0.000 0.443 30 C N 0.699 120.051 119.300 0.087 0.000 2.359 30 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 30 C C 2.775 177.914 174.990 0.249 0.000 1.192 30 C CA 0.880 60.040 59.018 0.238 0.000 1.759 30 C CB -0.994 26.874 27.740 0.214 0.000 2.038 30 C HN 0.306 nan 8.230 nan 0.000 0.448 31 V N 1.491 121.483 119.914 0.129 0.000 2.250 31 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 31 V C 2.533 178.651 176.094 0.042 0.000 1.065 31 V CA 2.245 64.584 62.300 0.065 0.000 1.039 31 V CB -0.633 31.211 31.823 0.034 0.000 0.647 31 V HN 0.514 nan 8.190 nan 0.000 0.446 32 K N 0.133 120.561 120.400 0.046 0.000 2.148 32 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 32 K C 2.234 178.860 176.600 0.044 0.000 1.050 32 K CA 1.526 57.831 56.287 0.031 0.000 0.942 32 K CB -0.877 31.638 32.500 0.025 0.000 0.724 32 K HN 0.525 nan 8.250 nan 0.000 0.446 33 A N 1.665 124.545 122.820 0.101 0.000 1.872 33 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 33 A C 2.289 179.915 177.584 0.070 0.000 1.187 33 A CA 1.706 53.832 52.037 0.149 0.000 0.614 33 A CB -0.400 18.776 19.000 0.292 0.000 0.826 33 A HN 0.224 nan 8.150 nan 0.000 0.442 34 R N 0.677 121.173 120.500 -0.007 0.000 2.096 34 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 34 R C 2.029 178.205 176.300 -0.207 0.000 1.139 34 R CA 2.426 58.295 56.100 -0.385 0.000 0.952 34 R CB -0.799 29.267 30.300 -0.389 0.000 0.854 34 R HN 0.688 nan 8.270 nan 0.000 0.436 35 E N 0.083 120.225 120.200 -0.097 0.000 2.058 35 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 35 E C 2.023 178.591 176.600 -0.054 0.000 0.997 35 E CA 1.348 57.708 56.400 -0.066 0.000 0.801 35 E CB -0.095 29.585 29.700 -0.034 0.000 0.746 35 E HN 0.389 nan 8.360 nan 0.000 0.450 36 R N 0.034 120.515 120.500 -0.032 0.000 2.117 36 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 36 R C 2.560 178.840 176.300 -0.033 0.000 1.143 36 R CA 1.321 57.409 56.100 -0.019 0.000 0.968 36 R CB -0.432 29.871 30.300 0.005 0.000 0.863 36 R HN 0.254 nan 8.270 nan 0.000 0.444 37 L N 1.497 122.687 121.223 -0.055 0.000 2.005 37 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 37 L C 2.009 178.831 176.870 -0.079 0.000 1.072 37 L CA 1.857 56.655 54.840 -0.070 0.000 0.744 37 L CB -0.487 41.501 42.059 -0.119 0.000 0.895 37 L HN 0.035 nan 8.230 nan 0.000 0.433 38 E N 0.074 120.213 120.200 -0.102 0.000 2.086 38 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 38 E C 2.330 178.896 176.600 -0.056 0.000 1.012 38 E CA 1.939 58.289 56.400 -0.083 0.000 0.812 38 E CB -0.741 28.908 29.700 -0.085 0.000 0.743 38 E HN 0.539 nan 8.360 nan 0.000 0.453 39 L N 0.330 121.525 121.223 -0.048 0.000 2.012 39 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 39 L C 2.941 179.792 176.870 -0.032 0.000 1.073 39 L CA 1.465 56.284 54.840 -0.034 0.000 0.748 39 L CB -0.587 41.456 42.059 -0.028 0.000 0.891 39 L HN 0.280 nan 8.230 nan 0.000 0.431 40 c N 0.335 118.914 118.600 -0.035 0.000 2.418 40 c HA -0.247 4.323 4.570 -0.000 0.000 0.280 40 c C 2.588 176.657 174.090 -0.035 0.000 1.223 40 c CA 1.495 57.804 56.329 -0.033 0.000 1.736 40 c CB -0.705 41.783 42.510 -0.037 0.000 2.056 40 c HN 0.686 nan 8.230 nan 0.000 0.459 41 D N 0.174 120.549 120.400 -0.041 0.000 2.192 41 D HA -0.194 4.446 4.640 -0.000 0.000 0.189 41 D C 2.166 178.448 176.300 -0.031 0.000 1.007 41 D CA 2.683 56.660 54.000 -0.038 0.000 0.859 41 D CB -0.277 40.496 40.800 -0.045 0.000 0.936 41 D HN 0.608 nan 8.370 nan 0.000 0.447 42 A N 0.645 123.446 122.820 -0.031 0.000 1.859 42 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 42 A C 2.219 179.791 177.584 -0.019 0.000 1.209 42 A CA 3.100 55.123 52.037 -0.024 0.000 0.639 42 A CB -1.061 17.924 19.000 -0.024 0.000 0.835 42 A HN 0.537 nan 8.150 nan 0.000 0.450 43 R N -0.679 119.810 120.500 -0.019 0.000 2.152 43 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 43 R C 1.616 177.908 176.300 -0.014 0.000 1.117 43 R CA 1.698 57.789 56.100 -0.015 0.000 0.981 43 R CB -0.841 29.450 30.300 -0.015 0.000 0.870 43 R HN 0.300 nan 8.270 nan 0.000 0.451 44 V N 1.025 120.928 119.914 -0.018 0.000 2.346 44 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 44 V C 2.207 178.293 176.094 -0.014 0.000 1.037 44 V CA 1.889 64.178 62.300 -0.019 0.000 1.029 44 V CB -0.344 31.463 31.823 -0.026 0.000 0.663 44 V HN 0.362 nan 8.190 nan 0.000 0.454 45 S N 1.060 116.751 115.700 -0.015 0.000 2.419 45 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 45 S C 2.109 176.705 174.600 -0.006 0.000 1.019 45 S CA 1.688 59.881 58.200 -0.011 0.000 0.982 45 S CB -0.284 62.908 63.200 -0.014 0.000 0.789 45 S HN 0.828 nan 8.310 nan 0.000 0.490 46 S N 1.663 117.360 115.700 -0.006 0.000 2.346 46 S HA 0.143 4.613 4.470 -0.000 0.000 0.204 46 S C 0.886 175.489 174.600 0.004 0.000 1.008 46 S CA -0.235 57.964 58.200 -0.002 0.000 0.925 46 S CB -0.573 62.624 63.200 -0.004 0.000 0.903 46 S HN 0.266 nan 8.310 nan 0.000 0.537 47 R N 3.571 124.073 120.500 0.003 0.000 2.763 47 R HA 0.134 4.474 4.340 -0.000 0.000 0.348 47 R C -0.738 175.574 176.300 0.021 0.000 0.826 47 R CA 0.150 56.256 56.100 0.010 0.000 1.109 47 R CB -1.346 28.957 30.300 0.005 0.000 0.889 47 R HN 0.396 nan 8.270 nan 0.000 0.402 48 S N 3.931 119.653 115.700 0.036 0.000 2.601 48 S HA 0.128 4.598 4.470 -0.000 0.000 0.271 48 S C -0.325 174.352 174.600 0.128 0.000 1.305 48 S CA -0.206 58.032 58.200 0.063 0.000 1.022 48 S CB 0.633 63.864 63.200 0.052 0.000 0.940 48 S HN 0.861 nan 8.310 nan 0.000 0.525 49 H N -0.076 118.990 119.070 -0.007 0.000 2.677 49 H HA -0.151 4.405 4.556 0.000 0.000 0.321 49 H C 0.384 175.708 175.328 -0.007 0.000 1.171 49 H CA 1.048 57.092 56.048 -0.006 0.000 1.139 49 H CB -1.366 28.393 29.762 -0.005 0.000 1.515 49 H HN 0.584 nan 8.280 nan 0.000 0.423 50 T N -1.780 112.750 114.554 -0.040 0.000 2.973 50 T HA 0.407 4.757 4.350 -0.000 0.000 0.308 50 T C 1.096 175.741 174.700 -0.092 0.000 1.177 50 T CA 0.532 62.602 62.100 -0.050 0.000 0.938 50 T CB 1.136 69.990 68.868 -0.024 0.000 1.791 50 T HN 0.451 nan 8.240 nan 0.000 0.581 51 E N -1.020 119.143 120.200 -0.062 0.000 2.629 51 E HA 0.250 4.600 4.350 -0.000 0.000 0.203 51 E C 0.029 176.601 176.600 -0.047 0.000 0.939 51 E CA -0.106 56.257 56.400 -0.062 0.000 1.439 51 E CB 0.259 29.925 29.700 -0.056 0.000 1.490 51 E HN 0.609 nan 8.360 nan 0.000 0.804 52 E N 0.253 120.428 120.200 -0.040 0.000 2.351 52 E HA 0.314 4.664 4.350 -0.000 0.000 0.255 52 E C -0.485 176.089 176.600 -0.044 0.000 1.188 52 E CA -0.193 56.184 56.400 -0.038 0.000 0.940 52 E CB 0.689 30.370 29.700 -0.032 0.000 1.094 52 E HN 0.078 nan 8.360 nan 0.000 0.474 53 Q N -0.166 119.604 119.800 -0.050 0.000 2.565 53 Q HA 0.384 4.724 4.340 -0.000 0.000 0.294 53 Q C -1.116 174.840 176.000 -0.074 0.000 1.005 53 Q CA -0.914 54.852 55.803 -0.063 0.000 0.771 53 Q CB 2.029 30.723 28.738 -0.074 0.000 1.486 53 Q HN 0.550 nan 8.270 nan 0.000 0.422 54 c N 0.768 119.315 118.600 -0.089 0.000 2.742 54 c HA 0.173 4.743 4.570 -0.000 0.000 0.283 54 c C 1.696 175.692 174.090 -0.157 0.000 1.451 54 c CA -0.117 56.155 56.329 -0.095 0.000 1.785 54 c CB -1.001 41.468 42.510 -0.069 0.000 2.664 54 c HN 0.850 nan 8.230 nan 0.000 0.544 55 T N 1.225 115.637 114.554 -0.236 0.000 2.622 55 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 55 T C 1.808 176.187 174.700 -0.535 0.000 1.047 55 T CA 2.060 63.865 62.100 -0.493 0.000 1.159 55 T CB -0.161 68.402 68.868 -0.508 0.000 0.863 55 T HN 0.766 nan 8.240 nan 0.000 0.422 56 E N 0.886 120.919 120.200 -0.278 0.000 2.086 56 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 56 E C 2.027 178.626 176.600 -0.002 0.000 1.027 56 E CA 1.891 58.237 56.400 -0.089 0.000 0.830 56 E CB -0.076 29.607 29.700 -0.028 0.000 0.751 56 E HN 0.475 nan 8.360 nan 0.000 0.456 57 E N 0.426 120.615 120.200 -0.018 0.000 2.077 57 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 57 E C 1.935 178.602 176.600 0.112 0.000 0.989 57 E CA 1.013 57.438 56.400 0.041 0.000 0.800 57 E CB -0.382 29.321 29.700 0.004 0.000 0.746 57 E HN 0.280 nan 8.360 nan 0.000 0.452 58 L N 0.064 121.317 121.223 0.049 0.000 2.042 58 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 58 L C 1.769 178.844 176.870 0.342 0.000 1.076 58 L CA 1.747 56.679 54.840 0.154 0.000 0.749 58 L CB -0.552 41.517 42.059 0.017 0.000 0.893 58 L HN 0.028 nan 8.230 nan 0.000 0.432 59 F N 0.491 120.514 119.950 0.121 0.000 2.084 59 F HA -0.142 4.385 4.527 -0.000 0.000 0.296 59 F C 2.475 178.353 175.800 0.130 0.000 1.111 59 F CA 1.216 59.282 58.000 0.111 0.000 1.224 59 F CB -1.345 37.704 39.000 0.082 0.000 0.991 59 F HN 0.212 nan 8.300 nan 0.000 0.471 60 D N -0.326 120.262 120.400 0.313 0.000 2.158 60 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 60 D C 2.167 178.597 176.300 0.216 0.000 0.995 60 D CA 1.145 55.260 54.000 0.191 0.000 0.846 60 D CB -0.801 40.075 40.800 0.128 0.000 0.941 60 D HN 0.228 nan 8.370 nan 0.000 0.456 61 F N 1.498 121.522 119.950 0.124 0.000 2.060 61 F HA -0.088 4.439 4.527 0.000 0.000 0.295 61 F C 2.250 178.122 175.800 0.121 0.000 1.120 61 F CA 0.988 59.046 58.000 0.097 0.000 1.205 61 F CB -0.706 38.337 39.000 0.072 0.000 0.986 61 F HN -0.154 nan 8.300 nan 0.000 0.470 62 L N -0.191 120.990 121.223 -0.070 0.000 1.990 62 L HA -0.336 4.004 4.340 -0.000 0.000 0.213 62 L C 2.804 179.594 176.870 -0.134 0.000 1.072 62 L CA 1.956 56.697 54.840 -0.165 0.000 0.755 62 L CB -1.228 40.892 42.059 0.102 0.000 0.889 62 L HN 0.331 nan 8.230 nan 0.000 0.432 63 H N 0.238 119.263 119.070 -0.076 0.000 2.289 63 H HA -0.224 4.332 4.556 -0.000 0.000 0.296 63 H C 2.084 177.382 175.328 -0.050 0.000 1.091 63 H CA 2.109 58.126 56.048 -0.051 0.000 1.274 63 H CB 0.142 29.900 29.762 -0.007 0.000 1.364 63 H HN 0.370 nan 8.280 nan 0.000 0.490 64 A N 1.229 124.130 122.820 0.135 0.000 1.898 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 64 A C 2.686 180.212 177.584 -0.097 0.000 1.181 64 A CA 1.293 53.352 52.037 0.035 0.000 0.620 64 A CB -0.555 18.443 19.000 -0.004 0.000 0.819 64 A HN 0.425 nan 8.150 nan 0.000 0.442 65 R N -0.121 120.203 120.500 -0.295 0.000 2.082 65 R HA -0.157 4.183 4.340 -0.000 0.000 0.228 65 R C 1.638 177.845 176.300 -0.154 0.000 1.140 65 R CA 1.918 57.819 56.100 -0.330 0.000 0.920 65 R CB -0.535 29.369 30.300 -0.661 0.000 0.828 65 R HN 0.469 nan 8.270 nan 0.000 0.430 66 D N -0.281 120.023 120.400 -0.160 0.000 2.190 66 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 66 D C 1.855 178.124 176.300 -0.051 0.000 0.992 66 D CA 1.146 55.085 54.000 -0.102 0.000 0.854 66 D CB -0.514 40.208 40.800 -0.130 0.000 0.936 66 D HN 0.429 nan 8.370 nan 0.000 0.462 67 H N 1.105 120.083 119.070 -0.155 0.000 2.319 67 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 67 H C 2.335 177.664 175.328 0.001 0.000 1.092 67 H CA 1.594 57.578 56.048 -0.106 0.000 1.302 67 H CB -0.762 28.964 29.762 -0.060 0.000 1.373 67 H HN 0.216 nan 8.280 nan 0.000 0.497 68 c N 0.306 119.068 118.600 0.270 0.000 2.436 68 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 68 c C 3.013 177.192 174.090 0.149 0.000 1.241 68 c CA 1.135 57.581 56.329 0.194 0.000 1.721 68 c CB -1.230 41.290 42.510 0.017 0.000 2.043 68 c HN 0.419 nan 8.230 nan 0.000 0.472 69 V N 2.088 122.039 119.914 0.061 0.000 2.231 69 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 69 V C 2.886 178.995 176.094 0.027 0.000 1.058 69 V CA 2.552 64.879 62.300 0.045 0.000 1.022 69 V CB -1.591 30.235 31.823 0.004 0.000 0.640 69 V HN 0.723 nan 8.190 nan 0.000 0.445 70 A N -2.047 120.741 122.820 -0.055 0.000 2.259 70 A HA -0.209 4.111 4.320 -0.000 0.000 0.212 70 A C 1.952 179.404 177.584 -0.221 0.000 1.178 70 A CA 1.236 53.155 52.037 -0.197 0.000 0.734 70 A CB -0.808 18.013 19.000 -0.299 0.000 0.774 70 A HN 0.717 nan 8.150 nan 0.000 0.481 71 H N -0.405 118.620 119.070 -0.075 0.000 2.595 71 H HA 0.092 4.648 4.556 -0.000 0.000 0.265 71 H C 1.301 176.623 175.328 -0.010 0.000 0.953 71 H CA 1.497 57.520 56.048 -0.041 0.000 1.197 71 H CB 0.496 30.284 29.762 0.043 0.000 1.438 71 H HN 0.762 nan 8.280 nan 0.000 0.531 72 K N -0.684 119.795 120.400 0.131 0.000 2.601 72 K HA 0.002 4.322 4.320 -0.000 0.000 0.214 72 K C 1.662 178.339 176.600 0.127 0.000 1.628 72 K CA -0.035 56.325 56.287 0.122 0.000 1.036 72 K CB -0.427 32.148 32.500 0.124 0.000 1.352 72 K HN -0.059 nan 8.250 nan 0.000 0.607 73 L N 1.925 123.224 121.223 0.127 0.000 2.034 73 L HA -0.091 4.249 4.340 -0.000 0.000 0.217 73 L C 1.855 178.898 176.870 0.288 0.000 1.077 73 L CA 1.915 56.862 54.840 0.178 0.000 0.769 73 L CB -0.844 41.320 42.059 0.174 0.000 0.890 73 L HN 0.261 nan 8.230 nan 0.000 0.435 74 F N -0.271 119.681 119.950 0.003 0.000 2.269 74 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 74 F C 2.343 178.144 175.800 0.001 0.000 1.082 74 F CA 0.706 58.703 58.000 -0.005 0.000 1.360 74 F CB -0.339 38.651 39.000 -0.016 0.000 1.041 74 F HN 0.331 nan 8.300 nan 0.000 0.512 75 N N 0.783 119.598 118.700 0.191 0.000 2.149 75 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 75 N C 1.488 177.035 175.510 0.061 0.000 1.019 75 N CA 1.316 54.428 53.050 0.102 0.000 0.857 75 N CB -0.316 38.220 38.487 0.081 0.000 0.997 75 N HN 0.395 nan 8.380 nan 0.000 0.426 76 K N 0.357 120.797 120.400 0.066 0.000 2.296 76 K HA 0.112 4.432 4.320 -0.000 0.000 0.200 76 K C 0.774 177.378 176.600 0.007 0.000 1.048 76 K CA 0.199 56.506 56.287 0.035 0.000 0.966 76 K CB 0.244 32.769 32.500 0.043 0.000 0.754 76 K HN 0.112 nan 8.250 nan 0.000 0.466 77 L N 1.205 122.421 121.223 -0.012 0.000 2.439 77 L HA 0.198 4.538 4.340 -0.000 0.000 0.259 77 L C 0.533 177.339 176.870 -0.107 0.000 1.129 77 L CA -0.514 54.272 54.840 -0.090 0.000 0.803 77 L CB 0.641 42.576 42.059 -0.206 0.000 1.161 77 L HN -0.029 nan 8.230 nan 0.000 0.462 78 K N 0.000 120.331 120.400 -0.116 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 78 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543