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 1hlo_1_B DATA FIRST_RESID 10 DATA SEQUENCE SDADKRAHHN ALERKRRDHI KDSFHSLRDS VPSLQGEKAS RAQILDKATE DATA SEQUENCE YIQYMRRKNH THQQDIDDLK RQN 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 10 S HA 0.000 nan 4.470 nan 0.000 0.000 10 S C 0.000 174.596 174.600 -0.006 0.000 0.000 10 S CA 0.000 58.195 58.200 -0.008 0.000 0.000 10 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 11 D N -0.248 120.151 120.400 -0.002 0.000 2.455 11 D HA 0.481 5.121 4.640 0.000 0.000 0.228 11 D C 1.535 177.839 176.300 0.007 0.000 1.070 11 D CA 0.827 54.826 54.000 -0.001 0.000 0.881 11 D CB 0.182 40.980 40.800 -0.003 0.000 1.087 11 D HN 0.479 nan 8.370 nan 0.000 0.498 12 A N 0.464 123.290 122.820 0.010 0.000 1.850 12 A HA -0.025 4.295 4.320 0.000 0.000 0.212 12 A C 1.702 179.302 177.584 0.028 0.000 1.208 12 A CA 1.446 53.494 52.037 0.018 0.000 0.609 12 A CB -0.603 18.406 19.000 0.015 0.000 0.860 12 A HN 0.095 nan 8.150 nan 0.000 0.448 13 D N -0.231 120.183 120.400 0.022 0.000 2.265 13 D HA -0.110 4.530 4.640 0.000 0.000 0.208 13 D C 1.834 178.160 176.300 0.043 0.000 0.977 13 D CA 1.092 55.110 54.000 0.029 0.000 0.871 13 D CB -0.019 40.788 40.800 0.012 0.000 0.925 13 D HN 0.438 nan 8.370 nan 0.000 0.485 14 K N 0.091 120.510 120.400 0.032 0.000 2.025 14 K HA -0.019 4.301 4.320 0.000 0.000 0.207 14 K C 2.127 178.785 176.600 0.096 0.000 1.049 14 K CA 0.675 56.988 56.287 0.042 0.000 0.933 14 K CB 0.068 32.575 32.500 0.011 0.000 0.714 14 K HN 0.019 nan 8.250 nan 0.000 0.438 15 R N 0.132 120.678 120.500 0.076 0.000 2.081 15 R HA -0.092 4.248 4.340 0.000 0.000 0.235 15 R C 2.283 178.664 176.300 0.135 0.000 1.131 15 R CA 1.234 57.396 56.100 0.103 0.000 0.960 15 R CB -0.257 30.084 30.300 0.068 0.000 0.856 15 R HN 0.181 nan 8.270 nan 0.000 0.436 16 A N 0.420 123.305 122.820 0.108 0.000 1.917 16 A HA -0.262 4.058 4.320 0.000 0.000 0.219 16 A C 2.024 179.688 177.584 0.133 0.000 1.182 16 A CA 1.705 53.801 52.037 0.099 0.000 0.633 16 A CB -0.914 18.135 19.000 0.082 0.000 0.819 16 A HN 0.471 nan 8.150 nan 0.000 0.448 17 H N -1.747 117.360 119.070 0.060 0.000 2.299 17 H HA -0.184 4.372 4.556 0.000 0.000 0.302 17 H C 2.128 177.515 175.328 0.097 0.000 1.078 17 H CA 1.867 57.953 56.048 0.063 0.000 1.323 17 H CB -0.458 29.338 29.762 0.057 0.000 1.381 17 H HN 0.778 nan 8.280 nan 0.000 0.498 18 H N 0.751 119.868 119.070 0.080 0.000 2.321 18 H HA -0.159 4.398 4.556 0.000 0.000 0.295 18 H C 1.783 177.089 175.328 -0.038 0.000 1.102 18 H CA 1.902 57.955 56.048 0.008 0.000 1.266 18 H CB 0.043 29.829 29.762 0.040 0.000 1.363 18 H HN 0.536 nan 8.280 nan 0.000 0.492 19 N N -0.210 118.499 118.700 0.014 0.000 2.188 19 N HA -0.109 4.631 4.740 0.000 0.000 0.184 19 N C 2.146 177.600 175.510 -0.093 0.000 1.018 19 N CA 0.627 53.638 53.050 -0.066 0.000 0.858 19 N CB -0.056 38.437 38.487 0.010 0.000 0.989 19 N HN 0.329 nan 8.380 nan 0.000 0.426 20 A N 1.289 124.059 122.820 -0.083 0.000 1.930 20 A HA -0.049 4.271 4.320 0.000 0.000 0.217 20 A C 2.112 179.607 177.584 -0.147 0.000 1.175 20 A CA 0.907 52.886 52.037 -0.097 0.000 0.627 20 A CB -0.582 18.368 19.000 -0.084 0.000 0.815 20 A HN 0.165 nan 8.150 nan 0.000 0.443 21 L N -0.952 120.133 121.223 -0.230 0.000 2.201 21 L HA -0.151 4.190 4.340 0.000 0.000 0.212 21 L C 2.555 179.337 176.870 -0.147 0.000 1.105 21 L CA 1.592 56.307 54.840 -0.208 0.000 0.775 21 L CB -0.297 41.616 42.059 -0.243 0.000 0.913 21 L HN 0.515 nan 8.230 nan 0.000 0.440 22 E N 0.480 120.574 120.200 -0.178 0.000 2.112 22 E HA -0.203 4.147 4.350 0.000 0.000 0.190 22 E C 2.226 178.778 176.600 -0.080 0.000 0.979 22 E CA 0.822 57.135 56.400 -0.146 0.000 0.814 22 E CB 0.068 29.645 29.700 -0.204 0.000 0.762 22 E HN 0.133 nan 8.360 nan 0.000 0.460 23 R N 0.551 121.007 120.500 -0.074 0.000 2.091 23 R HA -0.149 4.191 4.340 0.000 0.000 0.238 23 R C 2.277 178.565 176.300 -0.020 0.000 1.136 23 R CA 1.905 57.982 56.100 -0.039 0.000 0.959 23 R CB -0.174 30.105 30.300 -0.035 0.000 0.856 23 R HN 0.099 nan 8.270 nan 0.000 0.437 24 K N 0.157 120.539 120.400 -0.031 0.000 2.057 24 K HA -0.212 4.108 4.320 0.000 0.000 0.207 24 K C 2.178 178.794 176.600 0.028 0.000 1.049 24 K CA 1.566 57.847 56.287 -0.010 0.000 0.931 24 K CB -0.128 32.352 32.500 -0.034 0.000 0.714 24 K HN 0.083 nan 8.250 nan 0.000 0.440 25 R N 0.649 121.157 120.500 0.013 0.000 2.070 25 R HA -0.101 4.239 4.340 0.000 0.000 0.233 25 R C 2.311 178.645 176.300 0.056 0.000 1.137 25 R CA 1.649 57.774 56.100 0.042 0.000 0.945 25 R CB -0.091 30.210 30.300 0.002 0.000 0.845 25 R HN 0.198 nan 8.270 nan 0.000 0.430 26 R N 0.175 120.694 120.500 0.031 0.000 2.127 26 R HA -0.123 4.217 4.340 0.000 0.000 0.238 26 R C 1.693 178.036 176.300 0.073 0.000 1.134 26 R CA 1.549 57.675 56.100 0.044 0.000 0.975 26 R CB -0.229 30.084 30.300 0.021 0.000 0.865 26 R HN 0.368 nan 8.270 nan 0.000 0.447 27 D N -0.733 119.710 120.400 0.072 0.000 2.183 27 D HA -0.131 4.509 4.640 0.000 0.000 0.203 27 D C 1.686 178.074 176.300 0.147 0.000 0.969 27 D CA 1.002 55.053 54.000 0.085 0.000 0.842 27 D CB -0.261 40.571 40.800 0.052 0.000 0.957 27 D HN 0.455 nan 8.370 nan 0.000 0.484 28 H N 0.445 119.529 119.070 0.022 0.000 2.321 28 H HA -0.040 4.516 4.556 0.000 0.000 0.300 28 H C 2.255 177.607 175.328 0.040 0.000 1.087 28 H CA 0.882 56.942 56.048 0.019 0.000 1.319 28 H CB 0.040 29.804 29.762 0.003 0.000 1.379 28 H HN 0.029 nan 8.280 nan 0.000 0.501 29 I N 0.798 121.394 120.570 0.044 0.000 2.361 29 I HA -0.250 3.920 4.170 0.000 0.000 0.251 29 I C 2.690 178.945 176.117 0.229 0.000 1.133 29 I CA 1.157 62.463 61.300 0.010 0.000 1.413 29 I CB -0.244 37.793 38.000 0.062 0.000 1.073 29 I HN 0.298 nan 8.210 nan 0.000 0.424 30 K N 0.908 121.442 120.400 0.223 0.000 2.025 30 K HA -0.221 4.099 4.320 0.000 0.000 0.207 30 K C 1.687 178.436 176.600 0.248 0.000 1.049 30 K CA 1.858 58.288 56.287 0.238 0.000 0.933 30 K CB -0.003 32.578 32.500 0.136 0.000 0.714 30 K HN 0.138 nan 8.250 nan 0.000 0.438 31 D N -0.035 120.481 120.400 0.193 0.000 2.097 31 D HA -0.072 4.568 4.640 0.000 0.000 0.197 31 D C 1.892 178.304 176.300 0.186 0.000 0.984 31 D CA 1.105 55.208 54.000 0.171 0.000 0.826 31 D CB -0.114 40.759 40.800 0.121 0.000 0.973 31 D HN 0.078 nan 8.370 nan 0.000 0.460 32 S N -0.370 115.418 115.700 0.146 0.000 2.400 32 S HA -0.136 4.334 4.470 0.000 0.000 0.232 32 S C 1.701 176.311 174.600 0.016 0.000 1.025 32 S CA 0.488 58.713 58.200 0.042 0.000 0.993 32 S CB -0.298 62.839 63.200 -0.105 0.000 0.808 32 S HN 0.224 nan 8.310 nan 0.000 0.478 33 F N 0.819 120.801 119.950 0.053 0.000 2.259 33 F HA -0.011 4.516 4.527 0.000 0.000 0.298 33 F C 2.227 178.063 175.800 0.061 0.000 1.088 33 F CA 1.137 59.158 58.000 0.036 0.000 1.358 33 F CB -0.567 38.443 39.000 0.017 0.000 1.040 33 F HN 0.308 nan 8.300 nan 0.000 0.505 34 H N -0.801 118.384 119.070 0.193 0.000 2.270 34 H HA -0.154 4.403 4.556 0.000 0.000 0.299 34 H C 2.446 177.819 175.328 0.076 0.000 1.077 34 H CA 2.122 58.237 56.048 0.111 0.000 1.294 34 H CB -0.090 29.721 29.762 0.082 0.000 1.371 34 H HN 0.041 nan 8.280 nan 0.000 0.491 35 S N 0.552 116.427 115.700 0.292 0.000 2.383 35 S HA -0.173 4.297 4.470 0.000 0.000 0.229 35 S C 2.229 176.895 174.600 0.110 0.000 1.030 35 S CA 1.218 59.524 58.200 0.177 0.000 1.002 35 S CB -0.375 62.887 63.200 0.105 0.000 0.829 35 S HN 0.378 nan 8.310 nan 0.000 0.467 36 L N 1.168 122.440 121.223 0.082 0.000 2.046 36 L HA -0.110 4.231 4.340 0.000 0.000 0.208 36 L C 2.801 179.702 176.870 0.052 0.000 1.077 36 L CA 1.288 56.158 54.840 0.049 0.000 0.747 36 L CB -0.301 41.764 42.059 0.010 0.000 0.896 36 L HN 0.291 nan 8.230 nan 0.000 0.432 37 R N 0.038 120.575 120.500 0.062 0.000 2.094 37 R HA -0.223 4.117 4.340 0.000 0.000 0.239 37 R C 1.731 178.022 176.300 -0.016 0.000 1.137 37 R CA 2.285 58.391 56.100 0.010 0.000 0.943 37 R CB -0.231 30.040 30.300 -0.049 0.000 0.850 37 R HN 0.429 nan 8.270 nan 0.000 0.433 38 D N -0.456 119.954 120.400 0.016 0.000 2.219 38 D HA -0.056 4.584 4.640 0.000 0.000 0.205 38 D C 1.689 177.993 176.300 0.006 0.000 0.970 38 D CA 0.970 54.983 54.000 0.022 0.000 0.851 38 D CB -0.065 40.790 40.800 0.092 0.000 0.943 38 D HN 0.128 nan 8.370 nan 0.000 0.488 39 S N -0.249 115.461 115.700 0.016 0.000 2.522 39 S HA 0.021 4.491 4.470 0.000 0.000 0.227 39 S C 0.864 175.417 174.600 -0.077 0.000 0.986 39 S CA 0.070 58.279 58.200 0.016 0.000 0.929 39 S CB 0.540 63.779 63.200 0.064 0.000 0.769 39 S HN 0.005 nan 8.310 nan 0.000 0.529 40 V N 4.153 123.975 119.914 -0.155 0.000 2.328 40 V HA 0.206 4.326 4.120 0.000 0.000 0.278 40 V C -1.426 174.467 176.094 -0.334 0.000 1.021 40 V CA -1.736 60.332 62.300 -0.386 0.000 0.838 40 V CB 1.493 33.182 31.823 -0.223 0.000 0.999 40 V HN 0.118 nan 8.190 nan 0.000 0.447 41 P HA -0.113 nan 4.420 nan 0.000 0.221 41 P C 1.246 178.444 177.300 -0.169 0.000 1.145 41 P CA 1.078 64.039 63.100 -0.232 0.000 0.795 41 P CB 0.320 31.905 31.700 -0.191 0.000 0.775 42 S N -0.548 115.036 115.700 -0.193 0.000 2.481 42 S HA -0.003 4.467 4.470 0.000 0.000 0.231 42 S C 1.665 176.212 174.600 -0.088 0.000 0.996 42 S CA 0.623 58.752 58.200 -0.118 0.000 0.942 42 S CB -0.458 62.681 63.200 -0.101 0.000 0.768 42 S HN 0.055 nan 8.310 nan 0.000 0.520 43 L N 0.959 122.125 121.223 -0.095 0.000 2.590 43 L HA 0.314 4.654 4.340 0.000 0.000 0.227 43 L C 0.608 177.437 176.870 -0.067 0.000 1.099 43 L CA 0.528 55.326 54.840 -0.070 0.000 0.872 43 L CB -1.164 40.859 42.059 -0.060 0.000 1.088 43 L HN 0.317 nan 8.230 nan 0.000 0.479 44 Q N 0.070 119.827 119.800 -0.071 0.000 2.274 44 Q HA 0.315 4.655 4.340 0.000 0.000 0.280 44 Q C 1.240 177.213 176.000 -0.045 0.000 1.047 44 Q CA 0.841 56.611 55.803 -0.054 0.000 0.907 44 Q CB 0.171 28.879 28.738 -0.050 0.000 1.171 44 Q HN 0.442 nan 8.270 nan 0.000 0.381 45 G N 2.303 111.079 108.800 -0.041 0.000 2.184 45 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 45 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 45 G C -0.035 174.843 174.900 -0.037 0.000 0.975 45 G CA 0.327 45.407 45.100 -0.033 0.000 0.642 45 G HN 0.520 nan 8.290 nan 0.000 0.536 46 E N 0.218 120.391 120.200 -0.045 0.000 2.212 46 E HA 0.646 4.996 4.350 0.000 0.000 0.270 46 E C 0.164 176.733 176.600 -0.051 0.000 0.956 46 E CA -0.666 55.708 56.400 -0.044 0.000 0.825 46 E CB 0.765 30.439 29.700 -0.043 0.000 1.167 46 E HN 0.330 nan 8.360 nan 0.000 0.400 47 K N 1.059 121.431 120.400 -0.045 0.000 2.258 47 K HA 0.682 5.002 4.320 0.000 0.000 0.284 47 K C -0.908 175.661 176.600 -0.052 0.000 1.051 47 K CA -0.504 55.753 56.287 -0.050 0.000 0.923 47 K CB 1.387 33.862 32.500 -0.042 0.000 1.046 47 K HN 0.398 nan 8.250 nan 0.000 0.474 48 A N 1.705 124.488 122.820 -0.062 0.000 2.449 48 A HA 0.483 4.804 4.320 0.000 0.000 0.302 48 A C -0.369 177.167 177.584 -0.080 0.000 1.048 48 A CA -0.850 51.151 52.037 -0.060 0.000 0.708 48 A CB 1.299 20.269 19.000 -0.049 0.000 1.274 48 A HN 0.703 nan 8.150 nan 0.000 0.410 49 S N 1.411 117.065 115.700 -0.076 0.000 2.632 49 S HA 0.341 4.811 4.470 0.000 0.000 0.267 49 S C 0.943 175.460 174.600 -0.139 0.000 1.276 49 S CA -0.316 57.821 58.200 -0.105 0.000 0.998 49 S CB 0.833 63.987 63.200 -0.076 0.000 0.953 49 S HN 0.704 nan 8.310 nan 0.000 0.547 50 R N 0.887 121.237 120.500 -0.249 0.000 2.127 50 R HA -0.103 4.237 4.340 0.000 0.000 0.238 50 R C 2.491 178.749 176.300 -0.070 0.000 1.134 50 R CA 1.542 57.408 56.100 -0.390 0.000 0.975 50 R CB -0.924 28.957 30.300 -0.699 0.000 0.865 50 R HN 0.836 nan 8.270 nan 0.000 0.447 51 A N 0.685 123.478 122.820 -0.046 0.000 1.930 51 A HA -0.187 4.133 4.320 0.000 0.000 0.217 51 A C 1.969 179.570 177.584 0.028 0.000 1.175 51 A CA 1.072 53.118 52.037 0.016 0.000 0.627 51 A CB -0.255 18.745 19.000 -0.000 0.000 0.815 51 A HN 0.325 nan 8.150 nan 0.000 0.443 52 Q N -0.367 119.435 119.800 0.004 0.000 2.079 52 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 52 Q C 2.048 178.068 176.000 0.034 0.000 0.974 52 Q CA 1.491 57.299 55.803 0.009 0.000 0.840 52 Q CB -0.330 28.401 28.738 -0.013 0.000 0.898 52 Q HN 0.724 nan 8.270 nan 0.000 0.430 53 I N 0.452 121.056 120.570 0.057 0.000 2.163 53 I HA -0.287 3.883 4.170 0.000 0.000 0.243 53 I C 2.039 178.234 176.117 0.129 0.000 1.085 53 I CA 0.849 62.213 61.300 0.107 0.000 1.347 53 I CB -0.327 37.800 38.000 0.212 0.000 1.044 53 I HN 0.245 nan 8.210 nan 0.000 0.408 54 L N 0.468 121.794 121.223 0.171 0.000 2.046 54 L HA -0.229 4.111 4.340 0.000 0.000 0.208 54 L C 2.194 179.112 176.870 0.079 0.000 1.077 54 L CA 1.910 56.828 54.840 0.129 0.000 0.747 54 L CB -1.391 40.757 42.059 0.148 0.000 0.896 54 L HN 0.240 nan 8.230 nan 0.000 0.432 55 D N -0.391 120.048 120.400 0.066 0.000 2.084 55 D HA -0.141 4.499 4.640 0.000 0.000 0.196 55 D C 2.180 178.508 176.300 0.047 0.000 0.985 55 D CA 1.008 55.036 54.000 0.047 0.000 0.826 55 D CB 0.024 40.843 40.800 0.032 0.000 0.978 55 D HN 0.272 nan 8.370 nan 0.000 0.456 56 K N 0.637 121.061 120.400 0.041 0.000 2.209 56 K HA -0.008 4.312 4.320 0.000 0.000 0.204 56 K C 2.020 178.664 176.600 0.073 0.000 1.048 56 K CA 0.848 57.157 56.287 0.037 0.000 0.940 56 K CB 0.037 32.541 32.500 0.007 0.000 0.729 56 K HN 0.023 nan 8.250 nan 0.000 0.451 57 A N 1.182 124.052 122.820 0.083 0.000 1.873 57 A HA -0.124 4.196 4.320 0.000 0.000 0.215 57 A C 2.273 179.940 177.584 0.139 0.000 1.186 57 A CA 1.824 53.935 52.037 0.124 0.000 0.616 57 A CB -0.941 18.114 19.000 0.092 0.000 0.823 57 A HN 0.194 nan 8.150 nan 0.000 0.442 58 T N -0.047 114.560 114.554 0.090 0.000 2.699 58 T HA -0.186 4.164 4.350 0.000 0.000 0.268 58 T C 1.790 176.541 174.700 0.085 0.000 1.036 58 T CA 1.743 63.886 62.100 0.071 0.000 1.147 58 T CB -0.293 68.605 68.868 0.049 0.000 0.862 58 T HN 0.613 nan 8.240 nan 0.000 0.446 59 E N -0.307 119.949 120.200 0.093 0.000 2.038 59 E HA -0.171 4.179 4.350 0.000 0.000 0.195 59 E C 1.934 178.632 176.600 0.164 0.000 1.000 59 E CA 1.395 57.853 56.400 0.096 0.000 0.803 59 E CB -0.262 29.478 29.700 0.068 0.000 0.750 59 E HN 0.652 nan 8.360 nan 0.000 0.448 60 Y N 1.029 121.364 120.300 0.058 0.000 2.145 60 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 60 Y C 2.123 178.115 175.900 0.153 0.000 1.145 60 Y CA 1.410 59.583 58.100 0.122 0.000 1.148 60 Y CB -0.031 38.480 38.460 0.086 0.000 0.981 60 Y HN -0.011 nan 8.280 nan 0.000 0.507 61 I N 0.151 120.757 120.570 0.061 0.000 2.264 61 I HA -0.343 3.827 4.170 0.000 0.000 0.248 61 I C 2.287 178.363 176.117 -0.068 0.000 1.111 61 I CA 1.138 62.395 61.300 -0.072 0.000 1.382 61 I CB -0.434 37.570 38.000 0.006 0.000 1.060 61 I HN 0.390 nan 8.210 nan 0.000 0.418 62 Q N -0.132 119.674 119.800 0.010 0.000 2.079 62 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 62 Q C 2.076 178.095 176.000 0.032 0.000 0.974 62 Q CA 1.768 57.580 55.803 0.015 0.000 0.840 62 Q CB -0.638 28.125 28.738 0.041 0.000 0.898 62 Q HN 0.619 nan 8.270 nan 0.000 0.430 63 Y N 0.715 120.970 120.300 -0.076 0.000 2.070 63 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 63 Y C 2.233 178.051 175.900 -0.137 0.000 1.148 63 Y CA 1.521 59.576 58.100 -0.075 0.000 1.125 63 Y CB -0.091 38.352 38.460 -0.029 0.000 0.975 63 Y HN -0.005 nan 8.280 nan 0.000 0.492 64 M N 0.874 120.263 119.600 -0.352 0.000 2.082 64 M HA -0.255 4.225 4.480 0.000 0.000 0.258 64 M C 2.112 178.228 176.300 -0.307 0.000 1.069 64 M CA 1.831 56.850 55.300 -0.468 0.000 1.102 64 M CB -1.183 31.133 32.600 -0.473 0.000 1.336 64 M HN 0.373 nan 8.290 nan 0.000 0.404 65 R N -1.117 119.263 120.500 -0.199 0.000 2.081 65 R HA -0.105 4.235 4.340 0.000 0.000 0.235 65 R C 2.395 178.625 176.300 -0.116 0.000 1.131 65 R CA 0.939 56.960 56.100 -0.131 0.000 0.960 65 R CB -0.329 29.916 30.300 -0.092 0.000 0.856 65 R HN 0.368 nan 8.270 nan 0.000 0.436 66 R N 1.179 121.603 120.500 -0.126 0.000 2.075 66 R HA -0.128 4.213 4.340 0.000 0.000 0.230 66 R C 2.305 178.494 176.300 -0.185 0.000 1.140 66 R CA 1.277 57.321 56.100 -0.094 0.000 0.928 66 R CB -0.501 29.758 30.300 -0.069 0.000 0.834 66 R HN 0.182 nan 8.270 nan 0.000 0.429 67 K N 0.913 121.100 120.400 -0.354 0.000 2.113 67 K HA -0.176 4.144 4.320 0.000 0.000 0.208 67 K C 1.636 177.879 176.600 -0.595 0.000 1.047 67 K CA 1.559 57.529 56.287 -0.529 0.000 0.928 67 K CB -0.202 31.888 32.500 -0.683 0.000 0.716 67 K HN 0.235 nan 8.250 nan 0.000 0.446 68 N N -0.188 118.314 118.700 -0.331 0.000 2.106 68 N HA -0.187 4.553 4.740 0.000 0.000 0.188 68 N C 1.946 177.401 175.510 -0.091 0.000 1.029 68 N CA 1.144 54.092 53.050 -0.171 0.000 0.848 68 N CB -0.268 38.173 38.487 -0.078 0.000 1.007 68 N HN 0.341 nan 8.380 nan 0.000 0.423 69 H N 1.029 120.003 119.070 -0.160 0.000 2.319 69 H HA -0.120 4.436 4.556 0.000 0.000 0.297 69 H C 2.335 177.605 175.328 -0.096 0.000 1.097 69 H CA 2.444 58.430 56.048 -0.103 0.000 1.285 69 H CB -0.720 28.987 29.762 -0.091 0.000 1.368 69 H HN 0.219 nan 8.280 nan 0.000 0.495 70 T N -1.188 113.189 114.554 -0.295 0.000 2.746 70 T HA -0.208 4.142 4.350 0.000 0.000 0.267 70 T C 1.771 176.371 174.700 -0.167 0.000 1.039 70 T CA 1.623 63.538 62.100 -0.307 0.000 1.142 70 T CB -0.521 68.217 68.868 -0.217 0.000 0.866 70 T HN 0.472 nan 8.240 nan 0.000 0.444 71 H N 0.723 119.723 119.070 -0.117 0.000 2.489 71 H HA 0.080 4.636 4.556 0.000 0.000 0.293 71 H C 2.390 177.669 175.328 -0.081 0.000 1.066 71 H CA 1.441 57.439 56.048 -0.084 0.000 1.305 71 H CB -0.443 29.280 29.762 -0.064 0.000 1.386 71 H HN 0.578 nan 8.280 nan 0.000 0.551 72 Q N 0.316 120.123 119.800 0.012 0.000 2.049 72 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 72 Q C 2.215 178.187 176.000 -0.047 0.000 0.971 72 Q CA 1.025 56.825 55.803 -0.004 0.000 0.833 72 Q CB 0.233 28.984 28.738 0.021 0.000 0.896 72 Q HN 0.530 nan 8.270 nan 0.000 0.434 73 Q N 0.340 120.058 119.800 -0.137 0.000 2.045 73 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 73 Q C 1.536 177.502 176.000 -0.057 0.000 0.991 73 Q CA 1.534 57.261 55.803 -0.126 0.000 0.851 73 Q CB -0.169 28.448 28.738 -0.201 0.000 0.911 73 Q HN 0.457 nan 8.270 nan 0.000 0.418 74 D N 0.275 120.655 120.400 -0.034 0.000 2.311 74 D HA -0.118 4.522 4.640 0.000 0.000 0.212 74 D C 1.685 177.977 176.300 -0.012 0.000 0.972 74 D CA 0.879 54.873 54.000 -0.011 0.000 0.887 74 D CB -0.098 40.712 40.800 0.016 0.000 0.915 74 D HN 0.313 nan 8.370 nan 0.000 0.497 75 I N 0.767 121.331 120.570 -0.010 0.000 2.296 75 I HA -0.185 3.985 4.170 0.000 0.000 0.242 75 I C 1.783 177.894 176.117 -0.010 0.000 1.087 75 I CA 0.733 62.027 61.300 -0.010 0.000 1.393 75 I CB 0.049 38.047 38.000 -0.003 0.000 1.093 75 I HN -0.215 nan 8.210 nan 0.000 0.421 76 D N 1.084 121.477 120.400 -0.012 0.000 2.133 76 D HA -0.219 4.421 4.640 0.000 0.000 0.195 76 D C 1.604 177.898 176.300 -0.011 0.000 0.997 76 D CA 1.443 55.437 54.000 -0.009 0.000 0.840 76 D CB -0.421 40.373 40.800 -0.010 0.000 0.947 76 D HN 0.291 nan 8.370 nan 0.000 0.452 77 D N -0.637 119.754 120.400 -0.015 0.000 2.317 77 D HA -0.035 4.605 4.640 0.000 0.000 0.211 77 D C 1.825 178.119 176.300 -0.011 0.000 0.966 77 D CA 0.107 54.099 54.000 -0.013 0.000 0.876 77 D CB 0.044 40.835 40.800 -0.016 0.000 0.927 77 D HN 0.121 nan 8.370 nan 0.000 0.519 78 L N 0.255 121.471 121.223 -0.011 0.000 2.446 78 L HA 0.093 4.433 4.340 0.000 0.000 0.219 78 L C 1.901 178.766 176.870 -0.009 0.000 1.116 78 L CA 0.980 55.814 54.840 -0.010 0.000 0.844 78 L CB -0.040 42.011 42.059 -0.013 0.000 0.970 78 L HN -0.153 nan 8.230 nan 0.000 0.457 79 K N -1.132 119.263 120.400 -0.008 0.000 2.323 79 K HA 0.005 4.325 4.320 0.000 0.000 0.197 79 K C 1.926 178.523 176.600 -0.005 0.000 1.043 79 K CA 0.467 56.750 56.287 -0.006 0.000 0.997 79 K CB 0.270 32.767 32.500 -0.005 0.000 0.807 79 K HN 0.074 nan 8.250 nan 0.000 0.497 80 R N -0.178 120.318 120.500 -0.005 0.000 2.280 80 R HA 0.091 4.431 4.340 0.000 0.000 0.195 80 R C 2.041 178.338 176.300 -0.004 0.000 0.935 80 R CA 0.446 56.544 56.100 -0.004 0.000 1.033 80 R CB 0.321 30.619 30.300 -0.004 0.000 0.964 80 R HN 0.232 nan 8.270 nan 0.000 0.489 81 Q N -0.182 119.615 119.800 -0.005 0.000 2.226 81 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 81 Q C -0.037 175.960 176.000 -0.005 0.000 0.945 81 Q CA 0.615 56.414 55.803 -0.005 0.000 0.861 81 Q CB 0.411 29.145 28.738 -0.006 0.000 0.953 81 Q HN 0.153 nan 8.270 nan 0.000 0.490 82 N N 0.000 118.697 118.700 -0.005 0.000 1.763 82 N HA 0.000 4.740 4.740 0.000 0.000 0.220 82 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 82 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 82 N HN 0.000 nan 8.380 nan 0.000 0.667