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 3fav_1_B DATA FIRST_RESID 10 DATA SEQUENCE GIEAAASAIQ GNVTSIHSLL DEGKQSLTKL AAAWGGSGSE AYQGVQQKWD DATA SEQUENCE ATATELNNAL QNLARTISEA GQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 10 G C 0.000 174.900 174.900 -0.001 0.000 0.000 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 11 I N 1.985 122.554 120.570 -0.001 0.000 2.567 11 I HA -0.041 4.129 4.170 -0.000 0.000 0.257 11 I C 2.481 178.597 176.117 -0.001 0.000 1.184 11 I CA 1.275 62.575 61.300 -0.001 0.000 1.451 11 I CB -0.118 37.881 38.000 -0.002 0.000 1.089 11 I HN 0.383 nan 8.210 nan 0.000 0.441 12 E N 1.026 121.225 120.200 -0.001 0.000 2.107 12 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 12 E C 2.430 179.030 176.600 -0.001 0.000 0.982 12 E CA 1.104 57.503 56.400 -0.001 0.000 0.809 12 E CB -0.129 29.571 29.700 -0.001 0.000 0.756 12 E HN 0.508 nan 8.360 nan 0.000 0.459 13 A N 1.746 124.566 122.820 -0.001 0.000 1.883 13 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 13 A C 2.399 179.983 177.584 0.000 0.000 1.186 13 A CA 1.867 53.904 52.037 0.000 0.000 0.624 13 A CB -0.733 18.267 19.000 0.000 0.000 0.822 13 A HN 0.296 nan 8.150 nan 0.000 0.444 14 A N -0.135 122.685 122.820 -0.000 0.000 1.845 14 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 14 A C 2.564 180.148 177.584 -0.000 0.000 1.195 14 A CA 2.352 54.389 52.037 -0.000 0.000 0.616 14 A CB -1.308 17.691 19.000 -0.001 0.000 0.832 14 A HN 1.238 nan 8.150 nan 0.000 0.443 15 A N -0.629 122.190 122.820 -0.001 0.000 1.958 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 15 A C 2.491 180.074 177.584 -0.001 0.000 1.178 15 A CA 2.595 54.631 52.037 -0.002 0.000 0.642 15 A CB -0.968 18.030 19.000 -0.002 0.000 0.816 15 A HN 0.682 nan 8.150 nan 0.000 0.453 16 S N -0.764 114.936 115.700 -0.001 0.000 2.371 16 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 16 S C 2.189 176.790 174.600 0.001 0.000 1.029 16 S CA 1.393 59.593 58.200 -0.000 0.000 0.978 16 S CB -0.498 62.702 63.200 -0.000 0.000 0.833 16 S HN 0.874 nan 8.310 nan 0.000 0.466 17 A N 1.658 124.479 122.820 0.002 0.000 1.902 17 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 17 A C 2.128 179.715 177.584 0.004 0.000 1.181 17 A CA 1.536 53.575 52.037 0.003 0.000 0.623 17 A CB -0.815 18.187 19.000 0.003 0.000 0.818 17 A HN 0.638 nan 8.150 nan 0.000 0.443 18 I N -0.771 119.800 120.570 0.002 0.000 2.493 18 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 18 I C 2.677 178.796 176.117 0.003 0.000 1.160 18 I CA 0.893 62.195 61.300 0.003 0.000 1.445 18 I CB -0.319 37.682 38.000 0.001 0.000 1.086 18 I HN 0.351 nan 8.210 nan 0.000 0.433 19 Q N 0.799 120.600 119.800 0.002 0.000 2.084 19 Q HA -0.149 4.190 4.340 -0.000 0.000 0.202 19 Q C 2.301 178.303 176.000 0.004 0.000 0.978 19 Q CA 1.882 57.686 55.803 0.000 0.000 0.844 19 Q CB -0.618 28.118 28.738 -0.003 0.000 0.898 19 Q HN 0.580 nan 8.270 nan 0.000 0.426 20 G N 0.593 109.397 108.800 0.006 0.000 2.446 20 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 20 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 20 G C 1.277 176.187 174.900 0.017 0.000 1.168 20 G CA 0.981 46.087 45.100 0.011 0.000 0.771 20 G HN 0.454 nan 8.290 nan 0.000 0.551 21 N N -0.032 118.677 118.700 0.015 0.000 2.104 21 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 21 N C 2.181 177.708 175.510 0.027 0.000 1.024 21 N CA 1.183 54.244 53.050 0.019 0.000 0.853 21 N CB -0.176 38.318 38.487 0.013 0.000 1.008 21 N HN 0.180 nan 8.380 nan 0.000 0.424 22 V N 0.859 120.787 119.914 0.022 0.000 2.252 22 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 22 V C 2.180 178.307 176.094 0.055 0.000 1.056 22 V CA 2.040 64.358 62.300 0.030 0.000 1.022 22 V CB -0.899 30.931 31.823 0.011 0.000 0.641 22 V HN 0.450 nan 8.190 nan 0.000 0.445 23 T N -0.672 113.904 114.554 0.037 0.000 2.737 23 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 23 T C 2.140 176.893 174.700 0.088 0.000 1.038 23 T CA 1.795 63.924 62.100 0.048 0.000 1.144 23 T CB -0.303 68.576 68.868 0.020 0.000 0.866 23 T HN 0.461 nan 8.240 nan 0.000 0.434 24 S N 1.041 116.779 115.700 0.063 0.000 2.359 24 S HA -0.009 4.460 4.470 -0.000 0.000 0.224 24 S C 2.065 176.710 174.600 0.074 0.000 1.035 24 S CA 0.963 59.200 58.200 0.062 0.000 1.018 24 S CB -0.430 62.795 63.200 0.042 0.000 0.876 24 S HN 0.398 nan 8.310 nan 0.000 0.448 25 I N 0.452 121.063 120.570 0.070 0.000 2.252 25 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 25 I C 2.405 178.566 176.117 0.073 0.000 1.102 25 I CA 1.489 62.824 61.300 0.058 0.000 1.385 25 I CB -0.497 37.523 38.000 0.034 0.000 1.064 25 I HN 0.365 nan 8.210 nan 0.000 0.414 26 H N 1.029 120.112 119.070 0.021 0.000 2.289 26 H HA -0.177 4.378 4.556 -0.000 0.000 0.296 26 H C 2.457 177.816 175.328 0.052 0.000 1.091 26 H CA 2.357 58.422 56.048 0.029 0.000 1.274 26 H CB 0.060 29.834 29.762 0.020 0.000 1.364 26 H HN 0.124 nan 8.280 nan 0.000 0.490 27 S N -0.016 115.783 115.700 0.165 0.000 2.370 27 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 27 S C 2.279 176.915 174.600 0.061 0.000 1.033 27 S CA 1.415 59.681 58.200 0.110 0.000 1.011 27 S CB -0.326 62.938 63.200 0.107 0.000 0.852 27 S HN 0.346 nan 8.310 nan 0.000 0.457 28 L N 0.861 122.126 121.223 0.069 0.000 2.093 28 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 28 L C 2.183 179.142 176.870 0.148 0.000 1.085 28 L CA 0.867 55.761 54.840 0.090 0.000 0.755 28 L CB -0.496 41.615 42.059 0.086 0.000 0.904 28 L HN 0.283 nan 8.230 nan 0.000 0.435 29 L N -0.698 120.599 121.223 0.122 0.000 2.093 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 29 L C 2.187 179.234 176.870 0.295 0.000 1.085 29 L CA 0.927 55.922 54.840 0.259 0.000 0.755 29 L CB -0.575 41.490 42.059 0.011 0.000 0.904 29 L HN 0.261 nan 8.230 nan 0.000 0.435 30 D N 0.145 120.579 120.400 0.057 0.000 2.097 30 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 30 D C 2.113 178.429 176.300 0.026 0.000 0.989 30 D CA 1.152 55.168 54.000 0.027 0.000 0.827 30 D CB -0.052 40.736 40.800 -0.021 0.000 0.966 30 D HN 0.370 nan 8.370 nan 0.000 0.456 31 E N 0.166 120.389 120.200 0.038 0.000 2.085 31 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 31 E C 2.181 178.752 176.600 -0.048 0.000 0.994 31 E CA 1.057 57.462 56.400 0.009 0.000 0.801 31 E CB -0.248 29.472 29.700 0.033 0.000 0.743 31 E HN 0.279 nan 8.360 nan 0.000 0.453 32 G N 1.497 110.287 108.800 -0.017 0.000 2.422 32 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 32 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 32 G C 1.503 175.933 174.900 -0.785 0.000 1.146 32 G CA 0.532 45.454 45.100 -0.297 0.000 0.769 32 G HN 0.071 nan 8.290 nan 0.000 0.547 33 K N -0.264 119.778 120.400 -0.596 0.000 2.057 33 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 33 K C 2.634 179.043 176.600 -0.318 0.000 1.050 33 K CA 1.024 56.942 56.287 -0.615 0.000 0.935 33 K CB -0.091 32.277 32.500 -0.220 0.000 0.715 33 K HN 0.164 nan 8.250 nan 0.000 0.439 34 Q N 0.200 119.892 119.800 -0.179 0.000 2.124 34 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 34 Q C 2.131 178.073 176.000 -0.096 0.000 0.977 34 Q CA 1.134 56.878 55.803 -0.100 0.000 0.850 34 Q CB -0.455 28.251 28.738 -0.053 0.000 0.901 34 Q HN 0.224 nan 8.270 nan 0.000 0.429 35 S N 0.398 116.018 115.700 -0.133 0.000 2.368 35 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 35 S C 1.992 176.555 174.600 -0.062 0.000 1.030 35 S CA 0.626 58.769 58.200 -0.095 0.000 0.999 35 S CB -0.133 63.003 63.200 -0.106 0.000 0.844 35 S HN 0.320 nan 8.310 nan 0.000 0.459 36 L N 0.828 121.969 121.223 -0.136 0.000 2.079 36 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 36 L C 2.652 179.624 176.870 0.169 0.000 1.081 36 L CA 1.597 56.431 54.840 -0.010 0.000 0.752 36 L CB -1.040 40.862 42.059 -0.260 0.000 0.896 36 L HN 0.363 nan 8.230 nan 0.000 0.433 37 T N -0.580 114.023 114.554 0.082 0.000 2.737 37 T HA -0.229 4.120 4.350 -0.000 0.000 0.269 37 T C 1.749 176.466 174.700 0.029 0.000 1.040 37 T CA 1.412 63.578 62.100 0.110 0.000 1.142 37 T CB -0.079 68.818 68.868 0.048 0.000 0.861 37 T HN 0.326 nan 8.240 nan 0.000 0.456 38 K N 0.105 120.518 120.400 0.021 0.000 2.393 38 K HA 0.296 4.616 4.320 -0.000 0.000 0.193 38 K C 1.205 177.808 176.600 0.005 0.000 1.026 38 K CA 0.169 56.454 56.287 -0.004 0.000 1.064 38 K CB 0.292 32.786 32.500 -0.010 0.000 0.833 38 K HN 0.277 nan 8.250 nan 0.000 0.521 39 L N 0.008 121.275 121.223 0.073 0.000 2.769 39 L HA 0.237 4.577 4.340 -0.000 0.000 0.240 39 L C 1.781 178.739 176.870 0.147 0.000 1.163 39 L CA -0.181 54.714 54.840 0.091 0.000 0.962 39 L CB 0.253 42.414 42.059 0.170 0.000 1.258 39 L HN 0.075 nan 8.230 nan 0.000 0.513 40 A N 0.729 123.586 122.820 0.062 0.000 1.978 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 40 A C 2.549 180.127 177.584 -0.012 0.000 1.170 40 A CA 1.695 53.667 52.037 -0.107 0.000 0.636 40 A CB -0.332 18.206 19.000 -0.770 0.000 0.810 40 A HN 0.409 nan 8.150 nan 0.000 0.448 41 A N -0.040 122.730 122.820 -0.083 0.000 1.986 41 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 41 A C 2.391 179.889 177.584 -0.143 0.000 1.171 41 A CA 2.096 54.076 52.037 -0.094 0.000 0.640 41 A CB -0.919 18.021 19.000 -0.100 0.000 0.811 41 A HN 1.193 nan 8.150 nan 0.000 0.451 42 A N -2.044 120.586 122.820 -0.315 0.000 2.125 42 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 42 A C 1.579 178.731 177.584 -0.720 0.000 1.156 42 A CA 0.991 52.620 52.037 -0.679 0.000 0.671 42 A CB -0.507 17.763 19.000 -1.217 0.000 0.794 42 A HN 0.814 nan 8.150 nan 0.000 0.459 43 W N -1.829 119.489 121.300 0.030 0.000 2.818 43 W HA 0.408 5.068 4.660 -0.000 0.000 0.403 43 W C 1.117 177.662 176.519 0.043 0.000 0.991 43 W CA 0.256 57.638 57.345 0.063 0.000 1.925 43 W CB 0.046 29.591 29.460 0.140 0.000 1.166 43 W HN 0.560 nan 8.180 nan 0.000 0.605 44 G N 0.739 109.620 108.800 0.134 0.000 2.184 44 G HA2 0.107 4.067 3.960 -0.000 0.000 0.206 44 G HA3 0.107 4.067 3.960 -0.000 0.000 0.206 44 G C 0.483 175.407 174.900 0.041 0.000 0.995 44 G CA -0.262 44.885 45.100 0.078 0.000 0.651 44 G HN 0.748 nan 8.290 nan 0.000 0.511 45 G N -1.151 107.653 108.800 0.008 0.000 2.603 45 G HA2 0.337 4.297 3.960 -0.000 0.000 0.686 45 G HA3 0.337 4.297 3.960 -0.000 0.000 0.686 45 G C 1.043 175.841 174.900 -0.169 0.000 1.286 45 G CA 0.926 45.973 45.100 -0.087 0.000 0.871 45 G HN 1.854 nan 8.290 nan 0.000 0.568 46 S N -1.176 114.388 115.700 -0.228 0.000 2.442 46 S HA 0.142 4.612 4.470 -0.000 0.000 0.236 46 S C 2.110 176.731 174.600 0.035 0.000 1.007 46 S CA 1.901 59.964 58.200 -0.228 0.000 0.965 46 S CB -0.025 63.094 63.200 -0.134 0.000 0.773 46 S HN 2.190 nan 8.310 nan 0.000 0.504 47 G N 0.713 109.534 108.800 0.035 0.000 3.284 47 G HA2 0.298 4.258 3.960 -0.000 0.000 0.236 47 G HA3 0.298 4.258 3.960 -0.000 0.000 0.236 47 G C 0.099 175.055 174.900 0.093 0.000 1.158 47 G CA 0.009 45.151 45.100 0.069 0.000 0.774 47 G HN 0.532 nan 8.290 nan 0.000 0.545 48 S N -0.208 115.574 115.700 0.137 0.000 2.537 48 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 48 S C 1.233 175.927 174.600 0.157 0.000 1.272 48 S CA -0.366 57.925 58.200 0.152 0.000 1.050 48 S CB 1.282 64.601 63.200 0.197 0.000 0.961 48 S HN 0.412 nan 8.310 nan 0.000 0.496 49 E N 3.263 123.523 120.200 0.100 0.000 2.204 49 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 49 E C 2.129 178.757 176.600 0.047 0.000 0.989 49 E CA 1.081 57.516 56.400 0.059 0.000 0.824 49 E CB -0.183 29.541 29.700 0.041 0.000 0.756 49 E HN 0.801 nan 8.360 nan 0.000 0.477 50 A N 0.955 123.833 122.820 0.096 0.000 1.930 50 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 50 A C 2.022 179.606 177.584 -0.000 0.000 1.175 50 A CA 1.173 53.263 52.037 0.088 0.000 0.627 50 A CB -0.631 18.493 19.000 0.206 0.000 0.815 50 A HN 0.385 nan 8.150 nan 0.000 0.443 51 Y N 0.570 120.858 120.300 -0.019 0.000 2.163 51 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 51 Y C 2.410 178.190 175.900 -0.201 0.000 1.136 51 Y CA 2.283 60.295 58.100 -0.147 0.000 1.147 51 Y CB -0.694 37.792 38.460 0.043 0.000 0.987 51 Y HN 0.386 nan 8.280 nan 0.000 0.509 52 Q N -0.016 119.641 119.800 -0.238 0.000 2.112 52 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 52 Q C 2.555 178.383 176.000 -0.287 0.000 0.987 52 Q CA 2.091 57.719 55.803 -0.292 0.000 0.858 52 Q CB -0.865 27.820 28.738 -0.088 0.000 0.905 52 Q HN 0.663 nan 8.270 nan 0.000 0.420 53 G N -0.381 108.294 108.800 -0.209 0.000 2.421 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 53 G C 1.470 176.221 174.900 -0.249 0.000 1.171 53 G CA 1.011 46.005 45.100 -0.177 0.000 0.775 53 G HN 0.264 nan 8.290 nan 0.000 0.543 54 V N 0.519 120.188 119.914 -0.408 0.000 2.282 54 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 54 V C 3.003 178.882 176.094 -0.359 0.000 1.057 54 V CA 2.074 64.079 62.300 -0.492 0.000 1.032 54 V CB -0.469 30.744 31.823 -1.017 0.000 0.645 54 V HN 0.324 nan 8.190 nan 0.000 0.447 55 Q N -0.523 118.984 119.800 -0.489 0.000 2.119 55 Q HA -0.216 4.123 4.340 -0.000 0.000 0.201 55 Q C 2.310 178.226 176.000 -0.139 0.000 0.972 55 Q CA 1.639 57.234 55.803 -0.346 0.000 0.847 55 Q CB -0.245 28.182 28.738 -0.518 0.000 0.903 55 Q HN 0.715 nan 8.270 nan 0.000 0.433 56 Q N 0.422 120.130 119.800 -0.154 0.000 2.079 56 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 56 Q C 2.057 178.027 176.000 -0.051 0.000 0.974 56 Q CA 1.308 57.061 55.803 -0.083 0.000 0.840 56 Q CB -0.033 28.653 28.738 -0.087 0.000 0.898 56 Q HN 0.191 nan 8.270 nan 0.000 0.430 57 K N 0.060 120.423 120.400 -0.060 0.000 2.057 57 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 57 K C 1.847 178.439 176.600 -0.013 0.000 1.049 57 K CA 1.260 57.522 56.287 -0.043 0.000 0.931 57 K CB -0.274 32.197 32.500 -0.048 0.000 0.714 57 K HN 0.375 nan 8.250 nan 0.000 0.440 58 W N 2.364 123.578 121.300 -0.144 0.000 2.354 58 W HA -0.230 4.430 4.660 -0.000 0.000 0.315 58 W C 1.181 177.642 176.519 -0.097 0.000 1.206 58 W CA 1.891 59.165 57.345 -0.118 0.000 1.290 58 W CB -0.450 28.928 29.460 -0.138 0.000 1.152 58 W HN 0.196 nan 8.180 nan 0.000 0.489 59 D N 0.326 120.809 120.400 0.139 0.000 2.116 59 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 59 D C 2.344 178.612 176.300 -0.053 0.000 0.998 59 D CA 2.405 56.440 54.000 0.057 0.000 0.836 59 D CB -0.854 39.971 40.800 0.041 0.000 0.951 59 D HN 0.155 nan 8.370 nan 0.000 0.449 60 A N 0.186 122.968 122.820 -0.064 0.000 1.877 60 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 60 A C 2.371 179.880 177.584 -0.125 0.000 1.186 60 A CA 2.374 54.363 52.037 -0.080 0.000 0.620 60 A CB -1.029 17.934 19.000 -0.061 0.000 0.822 60 A HN 0.256 nan 8.150 nan 0.000 0.443 61 T N 0.673 115.120 114.554 -0.178 0.000 2.665 61 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 61 T C 2.177 176.699 174.700 -0.296 0.000 1.035 61 T CA 1.871 63.829 62.100 -0.238 0.000 1.151 61 T CB -0.563 68.130 68.868 -0.291 0.000 0.862 61 T HN 0.615 nan 8.240 nan 0.000 0.438 62 A N 1.224 123.803 122.820 -0.402 0.000 1.877 62 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 62 A C 2.608 180.085 177.584 -0.179 0.000 1.186 62 A CA 2.099 53.913 52.037 -0.372 0.000 0.620 62 A CB -1.318 17.421 19.000 -0.436 0.000 0.822 62 A HN 0.457 nan 8.150 nan 0.000 0.443 63 T N -0.576 113.904 114.554 -0.122 0.000 2.708 63 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 63 T C 1.951 176.619 174.700 -0.053 0.000 1.037 63 T CA 1.803 63.868 62.100 -0.057 0.000 1.146 63 T CB -0.253 68.592 68.868 -0.037 0.000 0.865 63 T HN 0.644 nan 8.240 nan 0.000 0.435 64 E N 0.977 121.133 120.200 -0.073 0.000 2.070 64 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 64 E C 2.005 178.568 176.600 -0.061 0.000 1.004 64 E CA 1.020 57.382 56.400 -0.063 0.000 0.805 64 E CB -0.735 28.924 29.700 -0.069 0.000 0.744 64 E HN 0.279 nan 8.360 nan 0.000 0.451 65 L N 1.161 122.332 121.223 -0.087 0.000 1.990 65 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 65 L C 1.824 178.670 176.870 -0.039 0.000 1.072 65 L CA 2.184 56.978 54.840 -0.076 0.000 0.755 65 L CB -1.131 40.857 42.059 -0.118 0.000 0.889 65 L HN 0.199 nan 8.230 nan 0.000 0.432 66 N N 0.092 118.778 118.700 -0.023 0.000 2.036 66 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 66 N C 1.587 177.109 175.510 0.019 0.000 1.037 66 N CA 1.681 54.750 53.050 0.032 0.000 0.855 66 N CB -0.764 37.781 38.487 0.096 0.000 1.033 66 N HN 0.446 nan 8.380 nan 0.000 0.423 67 N N 1.353 120.056 118.700 0.004 0.000 2.036 67 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 67 N C 1.743 177.247 175.510 -0.009 0.000 1.037 67 N CA 1.516 54.564 53.050 -0.004 0.000 0.855 67 N CB -0.733 37.749 38.487 -0.009 0.000 1.033 67 N HN 0.279 nan 8.380 nan 0.000 0.423 68 A N 1.547 124.357 122.820 -0.016 0.000 1.883 68 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 68 A C 2.488 180.065 177.584 -0.012 0.000 1.186 68 A CA 1.169 53.196 52.037 -0.017 0.000 0.624 68 A CB -0.962 18.023 19.000 -0.024 0.000 0.822 68 A HN 0.243 nan 8.150 nan 0.000 0.444 69 L N -1.003 120.215 121.223 -0.009 0.000 2.013 69 L HA -0.323 4.017 4.340 -0.000 0.000 0.212 69 L C 3.004 179.873 176.870 -0.001 0.000 1.073 69 L CA 2.065 56.903 54.840 -0.003 0.000 0.753 69 L CB -0.583 41.478 42.059 0.005 0.000 0.890 69 L HN 0.521 nan 8.230 nan 0.000 0.432 70 Q N -0.698 119.102 119.800 -0.000 0.000 2.050 70 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 70 Q C 1.989 177.985 176.000 -0.006 0.000 0.980 70 Q CA 1.795 57.595 55.803 -0.004 0.000 0.840 70 Q CB -0.201 28.534 28.738 -0.005 0.000 0.898 70 Q HN 0.417 nan 8.270 nan 0.000 0.424 71 N N 0.546 119.241 118.700 -0.007 0.000 2.061 71 N HA -0.214 4.525 4.740 -0.000 0.000 0.193 71 N C 1.549 177.055 175.510 -0.007 0.000 1.030 71 N CA 1.002 54.048 53.050 -0.008 0.000 0.856 71 N CB -0.241 38.240 38.487 -0.009 0.000 1.023 71 N HN 0.144 nan 8.380 nan 0.000 0.424 72 L N 0.535 121.754 121.223 -0.007 0.000 1.989 72 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 72 L C 2.196 179.063 176.870 -0.005 0.000 1.071 72 L CA 2.228 57.064 54.840 -0.006 0.000 0.749 72 L CB -1.316 40.739 42.059 -0.007 0.000 0.890 72 L HN 0.261 nan 8.230 nan 0.000 0.431 73 A N -0.476 122.341 122.820 -0.005 0.000 1.917 73 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 73 A C 2.561 180.142 177.584 -0.005 0.000 1.182 73 A CA 2.208 54.242 52.037 -0.005 0.000 0.633 73 A CB -0.703 18.294 19.000 -0.005 0.000 0.819 73 A HN 0.560 nan 8.150 nan 0.000 0.448 74 R N -1.297 119.199 120.500 -0.006 0.000 2.073 74 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 74 R C 2.108 178.404 176.300 -0.006 0.000 1.120 74 R CA 1.813 57.909 56.100 -0.007 0.000 0.967 74 R CB -0.583 29.712 30.300 -0.007 0.000 0.862 74 R HN 0.429 nan 8.270 nan 0.000 0.436 75 T N 1.142 115.693 114.554 -0.006 0.000 2.788 75 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 75 T C 1.761 176.459 174.700 -0.005 0.000 1.044 75 T CA 1.410 63.507 62.100 -0.005 0.000 1.139 75 T CB -0.081 68.783 68.868 -0.006 0.000 0.867 75 T HN 0.194 nan 8.240 nan 0.000 0.454 76 I N 1.445 122.012 120.570 -0.005 0.000 2.252 76 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 76 I C 2.817 178.932 176.117 -0.004 0.000 1.102 76 I CA 1.301 62.598 61.300 -0.004 0.000 1.385 76 I CB -0.350 37.648 38.000 -0.003 0.000 1.064 76 I HN 0.328 nan 8.210 nan 0.000 0.414 77 S N 0.677 116.375 115.700 -0.004 0.000 2.356 77 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 77 S C 1.811 176.409 174.600 -0.004 0.000 1.032 77 S CA 1.449 59.647 58.200 -0.004 0.000 1.005 77 S CB -0.540 62.657 63.200 -0.004 0.000 0.867 77 S HN 0.465 nan 8.310 nan 0.000 0.449 78 E N 1.424 121.621 120.200 -0.004 0.000 2.171 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 78 E C 2.345 178.943 176.600 -0.004 0.000 0.997 78 E CA 1.173 57.571 56.400 -0.004 0.000 0.810 78 E CB -0.431 29.266 29.700 -0.004 0.000 0.738 78 E HN 0.766 nan 8.360 nan 0.000 0.467 79 A N 0.937 123.755 122.820 -0.003 0.000 1.840 79 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 79 A C 2.502 180.085 177.584 -0.003 0.000 1.198 79 A CA 1.345 53.380 52.037 -0.003 0.000 0.608 79 A CB -1.211 17.787 19.000 -0.003 0.000 0.839 79 A HN 0.353 nan 8.150 nan 0.000 0.443 80 G N -0.420 108.378 108.800 -0.003 0.000 2.517 80 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.222 80 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.222 80 G C 1.007 175.906 174.900 -0.002 0.000 1.109 80 G CA 0.836 45.934 45.100 -0.002 0.000 0.746 80 G HN 0.501 nan 8.290 nan 0.000 0.576 81 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 81 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 81 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 81 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481