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 3aai_1_C DATA FIRST_RESID 7 DATA SEQUENCE HLDPKVREEA RRRLLSAKGH LEGILRXLED EKVYCVDVLK QLKAVEGALD DATA SEQUENCE RVGEXVLRAH LKDHXXXXXX XXXVEEIVEE LXEALK 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.347 175.328 0.032 0.000 0.993 7 H CA 0.000 56.068 56.048 0.033 0.000 1.023 7 H CB 0.000 29.774 29.762 0.019 0.000 1.292 8 L N 2.799 124.108 121.223 0.143 0.000 2.540 8 L HA 0.026 4.371 4.340 0.008 0.000 0.276 8 L C 0.410 177.321 176.870 0.069 0.000 1.212 8 L CA 0.223 55.114 54.840 0.085 0.000 0.893 8 L CB 0.094 42.178 42.059 0.042 0.000 1.138 8 L HN 0.652 nan 8.230 nan 0.000 0.491 9 D N 6.138 126.569 120.400 0.052 0.000 2.571 9 D HA -0.019 4.626 4.640 0.008 0.000 0.231 9 D C -1.787 174.531 176.300 0.029 0.000 1.133 9 D CA -0.638 53.384 54.000 0.036 0.000 0.862 9 D CB 1.031 41.844 40.800 0.021 0.000 1.179 9 D HN 0.452 nan 8.370 nan 0.000 0.474 10 P HA -0.162 nan 4.420 nan 0.000 0.216 10 P C 1.197 178.504 177.300 0.012 0.000 1.150 10 P CA 2.522 65.633 63.100 0.018 0.000 0.837 10 P CB -0.017 31.695 31.700 0.019 0.000 0.786 11 K N -0.282 120.125 120.400 0.012 0.000 2.057 11 K HA -0.086 4.239 4.320 0.008 0.000 0.206 11 K C 2.141 178.746 176.600 0.009 0.000 1.050 11 K CA 1.874 58.166 56.287 0.009 0.000 0.935 11 K CB -1.767 30.737 32.500 0.008 0.000 0.715 11 K HN -0.024 nan 8.250 nan 0.000 0.439 12 V N 0.857 120.778 119.914 0.012 0.000 2.427 12 V HA -0.199 3.925 4.120 0.008 0.000 0.248 12 V C 2.649 178.749 176.094 0.010 0.000 1.051 12 V CA 1.989 64.297 62.300 0.013 0.000 1.048 12 V CB -0.462 31.372 31.823 0.018 0.000 0.666 12 V HN 0.620 nan 8.190 nan 0.000 0.456 13 R N 0.234 120.740 120.500 0.009 0.000 2.091 13 R HA -0.205 4.140 4.340 0.008 0.000 0.238 13 R C 2.457 178.758 176.300 0.002 0.000 1.136 13 R CA 2.139 58.241 56.100 0.004 0.000 0.959 13 R CB -0.329 29.972 30.300 0.002 0.000 0.856 13 R HN 0.662 nan 8.270 nan 0.000 0.437 14 E N 0.743 120.945 120.200 0.004 0.000 2.047 14 E HA -0.227 4.127 4.350 0.008 0.000 0.191 14 E C 1.692 178.294 176.600 0.004 0.000 0.987 14 E CA 1.504 57.906 56.400 0.003 0.000 0.799 14 E CB -0.615 29.087 29.700 0.004 0.000 0.752 14 E HN 0.495 nan 8.360 nan 0.000 0.449 15 E N 0.310 120.513 120.200 0.005 0.000 2.110 15 E HA 0.031 4.386 4.350 0.008 0.000 0.193 15 E C 2.133 178.737 176.600 0.007 0.000 0.988 15 E CA 1.567 57.971 56.400 0.006 0.000 0.804 15 E CB -0.439 29.265 29.700 0.007 0.000 0.745 15 E HN 0.472 nan 8.360 nan 0.000 0.458 16 A N 0.857 123.680 122.820 0.006 0.000 1.933 16 A HA -0.154 4.171 4.320 0.008 0.000 0.218 16 A C 2.214 179.801 177.584 0.004 0.000 1.175 16 A CA 1.396 53.436 52.037 0.005 0.000 0.628 16 A CB -0.419 18.583 19.000 0.003 0.000 0.814 16 A HN 0.100 nan 8.150 nan 0.000 0.444 17 R N -0.681 119.820 120.500 0.003 0.000 2.073 17 R HA -0.099 4.246 4.340 0.008 0.000 0.234 17 R C 2.409 178.711 176.300 0.005 0.000 1.134 17 R CA 1.564 57.666 56.100 0.002 0.000 0.952 17 R CB -0.533 29.768 30.300 0.000 0.000 0.850 17 R HN 0.622 nan 8.270 nan 0.000 0.433 18 R N 0.700 121.203 120.500 0.005 0.000 2.073 18 R HA -0.094 4.251 4.340 0.008 0.000 0.234 18 R C 2.326 178.632 176.300 0.010 0.000 1.134 18 R CA 1.492 57.596 56.100 0.006 0.000 0.952 18 R CB -0.025 30.279 30.300 0.006 0.000 0.850 18 R HN 0.129 nan 8.270 nan 0.000 0.433 19 R N 0.036 120.543 120.500 0.011 0.000 2.092 19 R HA -0.056 4.289 4.340 0.008 0.000 0.231 19 R C 2.315 178.626 176.300 0.019 0.000 1.119 19 R CA 1.210 57.319 56.100 0.015 0.000 0.970 19 R CB -0.204 30.105 30.300 0.015 0.000 0.864 19 R HN 0.276 nan 8.270 nan 0.000 0.440 20 L N 0.404 121.635 121.223 0.014 0.000 2.217 20 L HA -0.118 4.227 4.340 0.008 0.000 0.211 20 L C 2.231 179.112 176.870 0.018 0.000 1.107 20 L CA 0.279 55.128 54.840 0.015 0.000 0.783 20 L CB -0.293 41.771 42.059 0.007 0.000 0.919 20 L HN 0.180 nan 8.230 nan 0.000 0.442 21 L N -0.586 120.646 121.223 0.015 0.000 2.056 21 L HA -0.137 4.208 4.340 0.008 0.000 0.207 21 L C 2.542 179.426 176.870 0.023 0.000 1.078 21 L CA 1.721 56.571 54.840 0.015 0.000 0.749 21 L CB -0.429 41.636 42.059 0.010 0.000 0.901 21 L HN 0.052 nan 8.230 nan 0.000 0.433 22 S N -0.314 115.402 115.700 0.026 0.000 2.368 22 S HA -0.081 4.394 4.470 0.008 0.000 0.224 22 S C 2.096 176.737 174.600 0.068 0.000 1.029 22 S CA 0.974 59.194 58.200 0.034 0.000 0.988 22 S CB -0.524 62.691 63.200 0.025 0.000 0.838 22 S HN 0.640 nan 8.310 nan 0.000 0.462 23 A N 1.768 124.629 122.820 0.068 0.000 1.940 23 A HA -0.163 4.162 4.320 0.008 0.000 0.219 23 A C 2.022 179.651 177.584 0.076 0.000 1.176 23 A CA 1.812 53.901 52.037 0.086 0.000 0.631 23 A CB -0.500 18.526 19.000 0.044 0.000 0.814 23 A HN 0.469 nan 8.150 nan 0.000 0.446 24 K N -0.663 119.767 120.400 0.049 0.000 2.057 24 K HA -0.102 4.222 4.320 0.008 0.000 0.207 24 K C 2.069 178.701 176.600 0.054 0.000 1.049 24 K CA 1.363 57.673 56.287 0.038 0.000 0.931 24 K CB -0.544 31.970 32.500 0.023 0.000 0.714 24 K HN 0.383 nan 8.250 nan 0.000 0.440 25 G N -0.233 108.602 108.800 0.057 0.000 2.440 25 G HA2 -0.305 3.659 3.960 0.008 0.000 0.218 25 G HA3 -0.305 3.659 3.960 0.008 0.000 0.218 25 G C 1.348 176.308 174.900 0.101 0.000 1.154 25 G CA 1.283 46.417 45.100 0.056 0.000 0.767 25 G HN 0.543 nan 8.290 nan 0.000 0.552 26 H N -0.730 118.343 119.070 0.004 0.000 2.353 26 H HA -0.022 4.538 4.556 0.007 0.000 0.300 26 H C 2.510 177.843 175.328 0.007 0.000 1.090 26 H CA 0.819 56.870 56.048 0.006 0.000 1.327 26 H CB 0.067 29.832 29.762 0.005 0.000 1.383 26 H HN 0.257 nan 8.280 nan 0.000 0.508 27 L N 1.377 122.668 121.223 0.114 0.000 2.079 27 L HA -0.169 4.176 4.340 0.008 0.000 0.210 27 L C 2.004 178.900 176.870 0.044 0.000 1.081 27 L CA 1.718 56.573 54.840 0.026 0.000 0.752 27 L CB -0.448 41.614 42.059 0.005 0.000 0.896 27 L HN 0.345 nan 8.230 nan 0.000 0.433 28 E N -1.130 119.104 120.200 0.056 0.000 2.204 28 E HA -0.147 4.208 4.350 0.008 0.000 0.194 28 E C 2.041 178.672 176.600 0.053 0.000 0.989 28 E CA 0.790 57.215 56.400 0.043 0.000 0.824 28 E CB -0.310 29.411 29.700 0.035 0.000 0.756 28 E HN 0.675 nan 8.360 nan 0.000 0.477 29 G N 1.369 110.220 108.800 0.086 0.000 2.408 29 G HA2 -0.211 3.753 3.960 0.008 0.000 0.217 29 G HA3 -0.211 3.753 3.960 0.008 0.000 0.217 29 G C 1.586 176.537 174.900 0.084 0.000 1.150 29 G CA 0.325 45.480 45.100 0.091 0.000 0.776 29 G HN 0.132 nan 8.290 nan 0.000 0.542 30 I N 0.233 120.852 120.570 0.081 0.000 2.315 30 I HA -0.084 4.090 4.170 0.008 0.000 0.248 30 I C 2.660 178.795 176.117 0.029 0.000 1.117 30 I CA 0.483 61.812 61.300 0.047 0.000 1.404 30 I CB -0.233 37.773 38.000 0.010 0.000 1.071 30 I HN 0.124 nan 8.210 nan 0.000 0.419 31 L N 0.421 121.659 121.223 0.025 0.000 2.042 31 L HA -0.177 4.168 4.340 0.008 0.000 0.210 31 L C 2.013 178.893 176.870 0.015 0.000 1.076 31 L CA 1.000 55.849 54.840 0.015 0.000 0.749 31 L CB -0.431 41.637 42.059 0.014 0.000 0.893 31 L HN 0.247 nan 8.230 nan 0.000 0.432 35 E N 0.885 121.079 120.200 -0.011 0.000 2.515 35 E HA -0.105 4.249 4.350 0.008 0.000 0.201 35 E C 0.020 176.609 176.600 -0.018 0.000 1.071 35 E CA 0.389 56.782 56.400 -0.012 0.000 0.880 35 E CB 0.039 29.736 29.700 -0.004 0.000 0.828 35 E HN 0.270 nan 8.360 nan 0.000 0.540 36 D N 0.245 120.628 120.400 -0.028 0.000 2.193 36 D HA 0.024 4.668 4.640 0.008 0.000 0.249 36 D C 0.773 177.038 176.300 -0.058 0.000 1.034 36 D CA -0.233 53.743 54.000 -0.041 0.000 0.902 36 D CB 1.144 41.914 40.800 -0.050 0.000 1.182 36 D HN -0.138 nan 8.370 nan 0.000 0.436 37 E N 1.176 121.342 120.200 -0.056 0.000 2.106 37 E HA -0.069 4.286 4.350 0.008 0.000 0.192 37 E C 0.152 176.698 176.600 -0.090 0.000 0.984 37 E CA 0.663 57.027 56.400 -0.059 0.000 0.806 37 E CB 0.097 29.770 29.700 -0.044 0.000 0.750 37 E HN 0.232 nan 8.360 nan 0.000 0.458 38 K N 1.750 122.074 120.400 -0.127 0.000 2.248 38 K HA 0.349 4.673 4.320 0.008 0.000 0.281 38 K C -0.583 175.814 176.600 -0.338 0.000 1.054 38 K CA -0.370 55.794 56.287 -0.204 0.000 0.903 38 K CB 1.903 34.281 32.500 -0.203 0.000 1.077 38 K HN -0.138 nan 8.250 nan 0.000 0.474 39 V N 4.131 123.847 119.914 -0.330 0.000 2.656 39 V HA 0.278 4.403 4.120 0.008 0.000 0.307 39 V C -0.970 174.923 176.094 -0.335 0.000 1.051 39 V CA -0.996 61.099 62.300 -0.342 0.000 0.893 39 V CB 1.354 33.093 31.823 -0.141 0.000 0.999 39 V HN 0.516 nan 8.190 nan 0.000 0.426 40 Y N 2.422 122.726 120.300 0.006 0.000 2.714 40 Y HA 0.263 4.813 4.550 0.001 0.000 0.333 40 Y C 1.576 177.480 175.900 0.005 0.000 1.220 40 Y CA -0.796 57.307 58.100 0.006 0.000 1.513 40 Y CB -0.098 38.366 38.460 0.008 0.000 1.435 40 Y HN 0.690 nan 8.280 nan 0.000 0.489 41 C N -0.069 119.287 119.300 0.093 0.000 2.369 41 C HA -0.256 4.208 4.460 0.008 0.000 0.273 41 C C 2.544 177.573 174.990 0.066 0.000 1.172 41 C CA 1.529 60.582 59.018 0.058 0.000 1.791 41 C CB -0.986 26.775 27.740 0.035 0.000 2.086 41 C HN 0.740 nan 8.230 nan 0.000 0.459 42 V N 0.711 120.670 119.914 0.076 0.000 2.515 42 V HA -0.170 3.955 4.120 0.008 0.000 0.250 42 V C 2.279 178.409 176.094 0.059 0.000 1.058 42 V CA 2.374 64.707 62.300 0.055 0.000 1.064 42 V CB -0.671 31.179 31.823 0.045 0.000 0.675 42 V HN 0.531 nan 8.190 nan 0.000 0.461 43 D N 0.260 120.716 120.400 0.093 0.000 2.117 43 D HA -0.125 4.520 4.640 0.008 0.000 0.198 43 D C 2.074 178.422 176.300 0.081 0.000 0.982 43 D CA 1.268 55.319 54.000 0.085 0.000 0.828 43 D CB -0.034 40.842 40.800 0.127 0.000 0.967 43 D HN 0.248 nan 8.370 nan 0.000 0.464 44 V N 0.813 120.779 119.914 0.086 0.000 2.343 44 V HA -0.200 3.924 4.120 0.008 0.000 0.247 44 V C 2.759 178.870 176.094 0.028 0.000 1.051 44 V CA 1.069 63.402 62.300 0.055 0.000 1.036 44 V CB -0.426 31.423 31.823 0.043 0.000 0.654 44 V HN 0.281 nan 8.190 nan 0.000 0.451 45 L N -0.597 120.643 121.223 0.028 0.000 2.083 45 L HA -0.190 4.155 4.340 0.008 0.000 0.209 45 L C 2.602 179.477 176.870 0.009 0.000 1.083 45 L CA 1.669 56.517 54.840 0.013 0.000 0.752 45 L CB -0.575 41.493 42.059 0.015 0.000 0.899 45 L HN 0.298 nan 8.230 nan 0.000 0.433 46 K N -0.625 119.788 120.400 0.021 0.000 2.097 46 K HA -0.154 4.170 4.320 0.008 0.000 0.205 46 K C 2.216 178.828 176.600 0.020 0.000 1.050 46 K CA 0.914 57.214 56.287 0.021 0.000 0.938 46 K CB -0.022 32.496 32.500 0.030 0.000 0.718 46 K HN 0.285 nan 8.250 nan 0.000 0.442 47 Q N 0.790 120.607 119.800 0.028 0.000 2.079 47 Q HA -0.091 4.254 4.340 0.008 0.000 0.200 47 Q C 2.272 178.198 176.000 -0.123 0.000 0.974 47 Q CA 1.133 56.943 55.803 0.011 0.000 0.840 47 Q CB -0.227 28.549 28.738 0.063 0.000 0.898 47 Q HN 0.354 nan 8.270 nan 0.000 0.430 48 L N 0.757 121.934 121.223 -0.077 0.000 2.046 48 L HA -0.209 4.136 4.340 0.008 0.000 0.208 48 L C 2.368 179.187 176.870 -0.084 0.000 1.077 48 L CA 1.111 55.897 54.840 -0.091 0.000 0.747 48 L CB -0.356 41.675 42.059 -0.047 0.000 0.896 48 L HN 0.102 nan 8.230 nan 0.000 0.432 49 K N 0.031 120.402 120.400 -0.049 0.000 2.097 49 K HA -0.079 4.245 4.320 0.008 0.000 0.205 49 K C 2.154 178.734 176.600 -0.035 0.000 1.050 49 K CA 1.394 57.662 56.287 -0.032 0.000 0.938 49 K CB -0.544 31.950 32.500 -0.011 0.000 0.718 49 K HN 0.282 nan 8.250 nan 0.000 0.442 50 A N 1.134 123.930 122.820 -0.039 0.000 1.877 50 A HA -0.120 4.205 4.320 0.008 0.000 0.216 50 A C 2.517 180.064 177.584 -0.061 0.000 1.186 50 A CA 1.651 53.686 52.037 -0.003 0.000 0.620 50 A CB -0.686 18.377 19.000 0.106 0.000 0.822 50 A HN 0.058 nan 8.150 nan 0.000 0.443 51 V N 0.010 119.790 119.914 -0.224 0.000 2.427 51 V HA -0.254 3.871 4.120 0.008 0.000 0.248 51 V C 2.375 178.420 176.094 -0.082 0.000 1.051 51 V CA 2.225 64.401 62.300 -0.208 0.000 1.048 51 V CB -0.831 30.811 31.823 -0.303 0.000 0.666 51 V HN 0.630 nan 8.190 nan 0.000 0.456 52 E N 0.244 120.402 120.200 -0.070 0.000 2.110 52 E HA -0.154 4.201 4.350 0.008 0.000 0.193 52 E C 2.315 178.904 176.600 -0.018 0.000 0.988 52 E CA 1.177 57.555 56.400 -0.037 0.000 0.804 52 E CB -0.428 29.253 29.700 -0.032 0.000 0.745 52 E HN 0.657 nan 8.360 nan 0.000 0.458 53 G N 0.905 109.698 108.800 -0.012 0.000 2.408 53 G HA2 -0.226 3.739 3.960 0.008 0.000 0.217 53 G HA3 -0.226 3.739 3.960 0.008 0.000 0.217 53 G C 1.643 176.550 174.900 0.011 0.000 1.150 53 G CA 0.741 45.843 45.100 0.003 0.000 0.776 53 G HN 0.339 nan 8.290 nan 0.000 0.542 54 A N 0.531 123.361 122.820 0.017 0.000 1.930 54 A HA 0.153 4.478 4.320 0.008 0.000 0.217 54 A C 2.414 180.007 177.584 0.015 0.000 1.175 54 A CA 1.068 53.121 52.037 0.027 0.000 0.627 54 A CB -0.326 18.706 19.000 0.052 0.000 0.815 54 A HN 0.350 nan 8.150 nan 0.000 0.443 55 L N -0.569 120.656 121.223 0.004 0.000 2.056 55 L HA -0.175 4.170 4.340 0.008 0.000 0.207 55 L C 2.056 178.927 176.870 0.001 0.000 1.078 55 L CA 1.414 56.254 54.840 -0.000 0.000 0.749 55 L CB -0.759 41.294 42.059 -0.009 0.000 0.901 55 L HN 0.260 nan 8.230 nan 0.000 0.433 56 D N 0.213 120.614 120.400 0.001 0.000 2.149 56 D HA -0.157 4.487 4.640 0.008 0.000 0.198 56 D C 2.341 178.646 176.300 0.007 0.000 0.990 56 D CA 1.128 55.130 54.000 0.003 0.000 0.839 56 D CB -0.099 40.703 40.800 0.003 0.000 0.948 56 D HN 0.238 nan 8.370 nan 0.000 0.460 57 R N 0.070 120.576 120.500 0.010 0.000 2.092 57 R HA -0.040 4.305 4.340 0.008 0.000 0.231 57 R C 2.321 178.628 176.300 0.011 0.000 1.119 57 R CA 0.591 56.698 56.100 0.012 0.000 0.970 57 R CB -0.247 30.062 30.300 0.015 0.000 0.864 57 R HN 0.099 nan 8.270 nan 0.000 0.440 58 V N 0.047 119.967 119.914 0.010 0.000 2.379 58 V HA -0.093 4.032 4.120 0.008 0.000 0.245 58 V C 2.350 178.448 176.094 0.007 0.000 1.044 58 V CA 2.011 64.316 62.300 0.009 0.000 1.036 58 V CB -0.770 31.057 31.823 0.007 0.000 0.664 58 V HN 0.525 nan 8.190 nan 0.000 0.453 59 G N -0.276 108.527 108.800 0.004 0.000 2.422 59 G HA2 -0.220 3.745 3.960 0.008 0.000 0.218 59 G HA3 -0.220 3.745 3.960 0.008 0.000 0.218 59 G C 0.867 175.772 174.900 0.009 0.000 1.146 59 G CA 0.557 45.658 45.100 0.002 0.000 0.769 59 G HN 0.593 nan 8.290 nan 0.000 0.547 63 L N 1.630 122.884 121.223 0.052 0.000 2.017 63 L HA -0.026 4.319 4.340 0.008 0.000 0.208 63 L C 2.377 179.317 176.870 0.118 0.000 1.073 63 L CA 2.979 57.875 54.840 0.093 0.000 0.745 63 L CB -0.712 41.386 42.059 0.064 0.000 0.894 63 L HN 0.375 nan 8.230 nan 0.000 0.432 64 R N -0.587 119.956 120.500 0.071 0.000 2.096 64 R HA -0.206 4.139 4.340 0.008 0.000 0.240 64 R C 2.139 178.468 176.300 0.050 0.000 1.139 64 R CA 1.683 57.815 56.100 0.053 0.000 0.952 64 R CB -0.465 29.855 30.300 0.033 0.000 0.854 64 R HN 0.542 nan 8.270 nan 0.000 0.436 65 A N -0.351 122.501 122.820 0.054 0.000 1.930 65 A HA -0.213 4.111 4.320 0.008 0.000 0.217 65 A C 1.953 179.561 177.584 0.040 0.000 1.175 65 A CA 1.781 53.840 52.037 0.036 0.000 0.627 65 A CB -0.799 18.224 19.000 0.037 0.000 0.815 65 A HN 0.625 nan 8.150 nan 0.000 0.443 66 H N -0.186 118.877 119.070 -0.012 0.000 2.387 66 H HA 0.023 4.584 4.556 0.008 0.000 0.299 66 H C 1.683 177.014 175.328 0.005 0.000 1.090 66 H CA 1.899 57.941 56.048 -0.009 0.000 1.332 66 H CB -0.165 29.628 29.762 0.051 0.000 1.386 66 H HN 0.381 nan 8.280 nan 0.000 0.516 67 L N -0.090 121.154 121.223 0.036 0.000 2.049 67 L HA -0.085 4.259 4.340 0.008 0.000 0.203 67 L C 2.493 179.340 176.870 -0.037 0.000 1.074 67 L CA 1.168 56.013 54.840 0.009 0.000 0.749 67 L CB -0.340 41.755 42.059 0.059 0.000 0.907 67 L HN 0.202 nan 8.230 nan 0.000 0.439 68 K N -0.060 120.321 120.400 -0.032 0.000 2.089 68 K HA -0.270 4.054 4.320 0.008 0.000 0.210 68 K C 1.811 178.358 176.600 -0.089 0.000 1.048 68 K CA 1.790 58.053 56.287 -0.040 0.000 0.926 68 K CB -0.339 32.144 32.500 -0.028 0.000 0.714 68 K HN 0.320 nan 8.250 nan 0.000 0.448 69 D N 0.576 120.872 120.400 -0.172 0.000 2.106 69 D HA -0.142 4.503 4.640 0.008 0.000 0.191 69 D C 0.766 176.880 176.300 -0.310 0.000 0.997 69 D CA 1.328 55.153 54.000 -0.291 0.000 0.834 69 D CB 0.116 40.628 40.800 -0.479 0.000 0.956 69 D HN 0.206 nan 8.370 nan 0.000 0.448 81 E N 1.401 121.578 120.200 -0.039 0.000 2.049 81 E HA -0.274 4.081 4.350 0.008 0.000 0.198 81 E C 2.252 178.836 176.600 -0.026 0.000 1.007 81 E CA 2.369 58.752 56.400 -0.027 0.000 0.809 81 E CB -0.300 29.390 29.700 -0.018 0.000 0.749 81 E HN 0.812 nan 8.360 nan 0.000 0.450 82 E N 1.362 121.547 120.200 -0.025 0.000 2.051 82 E HA -0.157 4.198 4.350 0.008 0.000 0.192 82 E C 2.168 178.756 176.600 -0.021 0.000 0.991 82 E CA 1.445 57.835 56.400 -0.016 0.000 0.799 82 E CB -0.868 28.827 29.700 -0.009 0.000 0.748 82 E HN 0.292 nan 8.360 nan 0.000 0.449 83 I N 0.424 120.959 120.570 -0.057 0.000 2.052 83 I HA -0.293 3.881 4.170 0.008 0.000 0.235 83 I C 2.650 178.741 176.117 -0.043 0.000 1.046 83 I CA 1.816 63.059 61.300 -0.095 0.000 1.308 83 I CB -0.598 37.228 38.000 -0.290 0.000 1.031 83 I HN 0.241 nan 8.210 nan 0.000 0.395 84 V N 1.015 120.894 119.914 -0.058 0.000 2.282 84 V HA -0.341 3.784 4.120 0.008 0.000 0.249 84 V C 3.048 179.142 176.094 0.000 0.000 1.057 84 V CA 2.658 64.945 62.300 -0.022 0.000 1.032 84 V CB -1.574 30.232 31.823 -0.028 0.000 0.645 84 V HN 0.663 nan 8.190 nan 0.000 0.447 85 E N 0.127 120.324 120.200 -0.005 0.000 2.049 85 E HA -0.339 4.016 4.350 0.008 0.000 0.198 85 E C 2.209 178.814 176.600 0.009 0.000 1.007 85 E CA 2.626 59.027 56.400 0.001 0.000 0.809 85 E CB -1.148 28.551 29.700 -0.001 0.000 0.749 85 E HN 0.825 nan 8.360 nan 0.000 0.450 86 E N 0.023 120.232 120.200 0.015 0.000 2.077 86 E HA 0.197 4.552 4.350 0.008 0.000 0.193 86 E C 1.573 178.186 176.600 0.020 0.000 0.989 86 E CA 1.024 57.436 56.400 0.019 0.000 0.800 86 E CB -0.728 28.991 29.700 0.031 0.000 0.746 86 E HN 0.539 nan 8.360 nan 0.000 0.452 90 A N 1.683 124.498 122.820 -0.008 0.000 1.897 90 A HA 0.034 4.358 4.320 0.008 0.000 0.215 90 A C 2.035 179.612 177.584 -0.011 0.000 1.181 90 A CA 1.044 53.071 52.037 -0.017 0.000 0.620 90 A CB -0.495 18.483 19.000 -0.037 0.000 0.821 90 A HN 0.249 nan 8.150 nan 0.000 0.443 91 L N -0.313 120.908 121.223 -0.003 0.000 2.005 91 L HA -0.044 4.300 4.340 0.008 0.000 0.207 91 L C 2.189 179.059 176.870 0.001 0.000 1.072 91 L CA 1.275 56.116 54.840 0.002 0.000 0.744 91 L CB -0.985 41.080 42.059 0.011 0.000 0.895 91 L HN 0.471 nan 8.230 nan 0.000 0.433 92 K N 0.000 120.401 120.400 0.002 0.000 2.780 92 K HA 0.000 4.325 4.320 0.008 0.000 0.191 92 K CA 0.000 56.287 56.287 0.001 0.000 0.838 92 K CB 0.000 32.501 32.500 0.002 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543