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 1xiw_1_E DATA FIRST_RESID 12 DATA SEQUENCE QTPYKVSISG TTVILTcPQY PGSEILWQHN DKNIGGDEDD KNIGSDEDHL DATA SEQUENCE SLKEFSELEQ SGYYVcYPRG SKPEDANFYL YLRARVC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.882 176.000 -0.197 0.000 1.003 12 Q CA 0.000 55.659 55.803 -0.240 0.000 1.022 12 Q CB 0.000 28.629 28.738 -0.181 0.000 1.108 13 T N 4.774 119.249 114.554 -0.133 0.000 2.928 13 T HA 0.195 4.545 4.350 -0.000 0.000 0.305 13 T C -2.479 172.255 174.700 0.056 0.000 1.035 13 T CA -0.396 61.665 62.100 -0.065 0.000 1.145 13 T CB 0.395 69.203 68.868 -0.100 0.000 0.963 13 T HN 0.009 nan 8.240 nan 0.000 0.545 14 P HA 0.128 nan 4.420 nan 0.000 0.270 14 P C -0.427 176.987 177.300 0.189 0.000 1.223 14 P CA -0.342 62.938 63.100 0.300 0.000 0.785 14 P CB 0.285 32.121 31.700 0.227 0.000 0.923 15 Y N 0.472 120.872 120.300 0.166 0.000 2.457 15 Y HA 0.113 4.664 4.550 0.001 0.000 0.341 15 Y C 1.342 177.289 175.900 0.080 0.000 1.240 15 Y CA 0.692 58.838 58.100 0.076 0.000 1.437 15 Y CB 0.509 38.981 38.460 0.020 0.000 1.328 15 Y HN 0.121 nan 8.280 nan 0.000 0.588 16 K N 1.474 122.006 120.400 0.221 0.000 2.207 16 K HA 0.663 4.982 4.320 -0.000 0.000 0.255 16 K C -1.517 175.145 176.600 0.104 0.000 0.941 16 K CA -0.854 55.514 56.287 0.136 0.000 0.825 16 K CB 2.008 34.570 32.500 0.105 0.000 1.119 16 K HN 0.282 nan 8.250 nan 0.000 0.430 17 V N 1.368 121.306 119.914 0.041 0.000 2.531 17 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 17 V C -0.792 175.268 176.094 -0.056 0.000 1.034 17 V CA -0.702 61.578 62.300 -0.034 0.000 0.865 17 V CB 1.701 33.484 31.823 -0.066 0.000 0.995 17 V HN 0.766 nan 8.190 nan 0.000 0.424 18 S N 5.600 121.245 115.700 -0.091 0.000 2.647 18 S HA 0.760 5.230 4.470 -0.000 0.000 0.300 18 S C -0.994 173.524 174.600 -0.137 0.000 1.129 18 S CA -0.448 57.697 58.200 -0.092 0.000 1.029 18 S CB 0.750 63.908 63.200 -0.071 0.000 1.007 18 S HN 0.558 nan 8.310 nan 0.000 0.484 19 I N 4.150 124.642 120.570 -0.130 0.000 2.406 19 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 19 I C -0.334 175.721 176.117 -0.103 0.000 0.999 19 I CA -0.559 60.651 61.300 -0.150 0.000 1.124 19 I CB 2.205 40.102 38.000 -0.171 0.000 1.289 19 I HN 0.706 nan 8.210 nan 0.000 0.441 20 S N 4.073 119.716 115.700 -0.094 0.000 2.652 20 S HA 0.746 5.216 4.470 -0.000 0.000 0.252 20 S C 0.139 174.707 174.600 -0.054 0.000 1.219 20 S CA -0.095 58.065 58.200 -0.067 0.000 1.151 20 S CB 1.331 64.492 63.200 -0.065 0.000 1.080 20 S HN 1.232 nan 8.310 nan 0.000 0.481 21 G N 3.364 112.138 108.800 -0.042 0.000 2.609 21 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.288 21 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.288 21 G C 0.771 175.660 174.900 -0.018 0.000 1.211 21 G CA 0.914 45.998 45.100 -0.026 0.000 0.963 21 G HN 1.919 nan 8.290 nan 0.000 0.541 22 T N -1.686 112.863 114.554 -0.007 0.000 3.134 22 T HA 0.545 4.894 4.350 -0.000 0.000 0.260 22 T C 0.505 175.221 174.700 0.027 0.000 1.027 22 T CA 1.209 63.324 62.100 0.025 0.000 0.913 22 T CB 0.481 69.367 68.868 0.030 0.000 1.046 22 T HN 0.748 nan 8.240 nan 0.000 0.553 23 T N 2.078 116.616 114.554 -0.027 0.000 2.797 23 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 23 T C -0.600 174.018 174.700 -0.136 0.000 0.991 23 T CA -0.462 61.606 62.100 -0.053 0.000 0.979 23 T CB 1.884 70.716 68.868 -0.060 0.000 0.943 23 T HN 0.069 nan 8.240 nan 0.000 0.444 24 V N 5.106 124.902 119.914 -0.197 0.000 2.417 24 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 24 V C -0.269 175.663 176.094 -0.270 0.000 1.024 24 V CA -0.729 61.363 62.300 -0.347 0.000 0.861 24 V CB 1.316 32.716 31.823 -0.705 0.000 0.985 24 V HN 0.783 nan 8.190 nan 0.000 0.436 25 I N 6.178 126.608 120.570 -0.232 0.000 2.382 25 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 25 I C -0.617 175.403 176.117 -0.162 0.000 1.002 25 I CA -0.387 60.800 61.300 -0.189 0.000 1.135 25 I CB 1.631 39.545 38.000 -0.142 0.000 1.288 25 I HN 0.339 nan 8.210 nan 0.000 0.448 26 L N 5.823 126.923 121.223 -0.205 0.000 2.309 26 L HA 0.595 4.935 4.340 -0.000 0.000 0.282 26 L C -0.139 176.806 176.870 0.125 0.000 1.036 26 L CA -0.406 54.375 54.840 -0.098 0.000 0.806 26 L CB 1.691 43.584 42.059 -0.276 0.000 1.220 26 L HN 0.504 nan 8.230 nan 0.000 0.429 27 T N 0.821 115.532 114.554 0.263 0.000 2.841 27 T HA 0.228 4.578 4.350 -0.000 0.000 0.283 27 T C -0.784 174.086 174.700 0.282 0.000 1.000 27 T CA -0.379 61.896 62.100 0.292 0.000 0.977 27 T CB 1.636 70.647 68.868 0.239 0.000 0.979 27 T HN 0.679 nan 8.240 nan 0.000 0.446 28 c N 7.013 125.730 118.600 0.194 0.000 2.621 28 c HA 0.480 5.050 4.570 -0.000 0.000 0.272 28 c C -1.733 172.286 174.090 -0.119 0.000 1.119 28 c CA -1.957 54.338 56.329 -0.056 0.000 1.593 28 c CB -0.403 41.988 42.510 -0.198 0.000 1.749 28 c HN 0.640 nan 8.230 nan 0.000 0.420 29 P HA 0.061 nan 4.420 nan 0.000 0.255 29 P C 0.604 177.780 177.300 -0.207 0.000 1.427 29 P CA 0.572 63.598 63.100 -0.123 0.000 0.863 29 P CB 0.024 31.681 31.700 -0.070 0.000 1.444 30 Q N -0.977 118.608 119.800 -0.358 0.000 2.432 30 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 30 Q C -0.197 175.242 176.000 -0.936 0.000 0.945 30 Q CA 0.953 56.348 55.803 -0.679 0.000 0.924 30 Q CB -0.082 28.091 28.738 -0.942 0.000 1.016 30 Q HN 0.417 nan 8.270 nan 0.000 0.503 31 Y N 0.450 120.687 120.300 -0.106 0.000 2.477 31 Y HA 0.266 4.815 4.550 -0.002 0.000 0.340 31 Y C -2.264 173.592 175.900 -0.073 0.000 0.987 31 Y CA -3.071 54.978 58.100 -0.085 0.000 1.127 31 Y CB 0.335 38.734 38.460 -0.101 0.000 1.139 31 Y HN -0.015 nan 8.280 nan 0.000 0.637 32 P HA 0.044 nan 4.420 nan 0.000 0.260 32 P C 1.067 178.379 177.300 0.020 0.000 1.172 32 P CA 1.819 64.920 63.100 0.001 0.000 0.760 32 P CB 1.167 32.855 31.700 -0.020 0.000 0.773 33 G N 2.131 110.939 108.800 0.012 0.000 2.241 33 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 33 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 33 G C 0.271 175.177 174.900 0.010 0.000 0.998 33 G CA 0.127 45.234 45.100 0.011 0.000 0.621 33 G HN 0.654 nan 8.290 nan 0.000 0.519 34 S N 0.350 116.060 115.700 0.017 0.000 2.654 34 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 34 S C 0.066 174.650 174.600 -0.027 0.000 1.180 34 S CA -0.465 57.731 58.200 -0.006 0.000 1.021 34 S CB 2.121 65.311 63.200 -0.017 0.000 1.018 34 S HN 0.506 nan 8.310 nan 0.000 0.532 35 E N 1.596 121.770 120.200 -0.043 0.000 2.373 35 E HA 0.155 4.505 4.350 -0.000 0.000 0.267 35 E C -0.904 175.627 176.600 -0.115 0.000 1.032 35 E CA -0.248 56.122 56.400 -0.050 0.000 0.889 35 E CB 0.375 30.052 29.700 -0.039 0.000 0.984 35 E HN 0.307 nan 8.360 nan 0.000 0.425 36 I N 5.035 125.533 120.570 -0.121 0.000 2.493 36 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 36 I C 0.019 175.944 176.117 -0.320 0.000 0.998 36 I CA -0.698 60.442 61.300 -0.266 0.000 1.137 36 I CB 1.149 39.027 38.000 -0.204 0.000 1.310 36 I HN 0.570 nan 8.210 nan 0.000 0.445 37 L N 4.073 124.881 121.223 -0.693 0.000 2.341 37 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 37 L C -1.303 175.103 176.870 -0.774 0.000 1.009 37 L CA -0.597 53.863 54.840 -0.633 0.000 0.819 37 L CB 2.371 43.928 42.059 -0.838 0.000 1.323 37 L HN 0.476 nan 8.230 nan 0.000 0.425 38 W N 0.224 121.423 121.300 -0.169 0.000 2.962 38 W HA 0.668 5.329 4.660 0.002 0.000 0.341 38 W C -0.734 175.897 176.519 0.188 0.000 1.155 38 W CA -0.349 57.029 57.345 0.055 0.000 1.165 38 W CB 1.570 31.100 29.460 0.117 0.000 1.435 38 W HN 0.228 nan 8.180 nan 0.000 0.546 39 Q N 1.299 121.403 119.800 0.507 0.000 2.389 39 Q HA 0.280 4.620 4.340 -0.000 0.000 0.277 39 Q C -1.542 174.670 176.000 0.352 0.000 1.082 39 Q CA -0.999 55.026 55.803 0.370 0.000 0.810 39 Q CB 3.435 32.351 28.738 0.297 0.000 1.374 39 Q HN 0.615 nan 8.270 nan 0.000 0.422 40 H N 2.872 121.985 119.070 0.073 0.000 2.823 40 H HA 0.197 4.753 4.556 -0.001 0.000 0.332 40 H C -0.625 174.646 175.328 -0.094 0.000 0.980 40 H CA -0.399 55.526 56.048 -0.206 0.000 1.286 40 H CB 0.790 30.357 29.762 -0.326 0.000 1.541 40 H HN 0.719 nan 8.280 nan 0.000 0.521 41 N N 4.529 123.029 118.700 -0.335 0.000 2.716 41 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 41 N C -0.470 174.960 175.510 -0.134 0.000 1.033 41 N CA 1.623 54.513 53.050 -0.266 0.000 0.727 41 N CB -0.943 37.237 38.487 -0.511 0.000 0.950 41 N HN 0.888 nan 8.380 nan 0.000 0.541 42 D N -2.787 117.601 120.400 -0.021 0.000 3.079 42 D HA -0.219 4.420 4.640 -0.000 0.000 0.214 42 D C 0.212 176.530 176.300 0.029 0.000 1.145 42 D CA 1.486 55.498 54.000 0.019 0.000 0.958 42 D CB -0.814 39.971 40.800 -0.024 0.000 1.117 42 D HN 0.727 nan 8.370 nan 0.000 0.416 43 K N 0.986 121.404 120.400 0.031 0.000 2.206 43 K HA 0.269 4.589 4.320 -0.000 0.000 0.264 43 K C -0.112 176.562 176.600 0.124 0.000 0.967 43 K CA -0.589 55.732 56.287 0.057 0.000 0.844 43 K CB 0.906 33.423 32.500 0.029 0.000 1.099 43 K HN -0.217 nan 8.250 nan 0.000 0.441 44 N N 4.230 123.005 118.700 0.126 0.000 2.458 44 N HA 0.147 4.886 4.740 -0.000 0.000 0.258 44 N C -0.101 175.508 175.510 0.164 0.000 1.219 44 N CA 0.260 53.409 53.050 0.166 0.000 0.902 44 N CB 0.304 38.875 38.487 0.139 0.000 1.076 44 N HN 0.587 nan 8.380 nan 0.000 0.455 45 I N -3.905 116.789 120.570 0.206 0.000 3.095 45 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 45 I C 0.874 177.092 176.117 0.169 0.000 1.196 45 I CA -0.925 60.479 61.300 0.172 0.000 0.985 45 I CB 2.096 40.208 38.000 0.185 0.000 1.250 45 I HN 0.505 nan 8.210 nan 0.000 0.446 46 G N 1.441 110.300 108.800 0.098 0.000 2.195 46 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.224 46 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.224 46 G C 0.361 175.306 174.900 0.074 0.000 0.990 46 G CA -0.069 45.074 45.100 0.072 0.000 0.639 46 G HN 1.356 nan 8.290 nan 0.000 0.514 47 G N -0.213 108.633 108.800 0.077 0.000 2.630 47 G HA2 0.448 4.408 3.960 -0.000 0.000 0.223 47 G HA3 0.448 4.408 3.960 -0.000 0.000 0.223 47 G C -0.043 174.884 174.900 0.044 0.000 1.434 47 G CA 0.522 45.659 45.100 0.062 0.000 1.057 47 G HN 0.300 nan 8.290 nan 0.000 0.570 48 D N -0.584 119.839 120.400 0.038 0.000 3.134 48 D HA 0.238 4.878 4.640 -0.000 0.000 0.248 48 D C 0.686 177.003 176.300 0.028 0.000 1.273 48 D CA -0.162 53.856 54.000 0.029 0.000 0.904 48 D CB 0.042 40.857 40.800 0.025 0.000 1.089 48 D HN 0.213 nan 8.370 nan 0.000 0.478 49 E N 0.692 120.910 120.200 0.031 0.000 2.416 49 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 49 E C 0.463 177.076 176.600 0.021 0.000 1.091 49 E CA 0.046 56.463 56.400 0.029 0.000 0.889 49 E CB 0.177 29.900 29.700 0.038 0.000 1.015 49 E HN 0.275 nan 8.360 nan 0.000 0.479 50 D N -0.517 119.893 120.400 0.017 0.000 2.884 50 D HA -0.225 4.415 4.640 -0.000 0.000 0.186 50 D C 0.171 176.477 176.300 0.009 0.000 1.520 50 D CA 1.415 55.422 54.000 0.012 0.000 1.997 50 D CB -0.944 39.863 40.800 0.011 0.000 1.362 50 D HN 0.359 nan 8.370 nan 0.000 0.474 51 D N 1.489 121.895 120.400 0.010 0.000 2.359 51 D HA -0.013 4.627 4.640 -0.000 0.000 0.273 51 D C 0.998 177.299 176.300 0.002 0.000 1.362 51 D CA 0.379 54.382 54.000 0.005 0.000 1.010 51 D CB 0.638 41.443 40.800 0.008 0.000 1.090 51 D HN 0.031 nan 8.370 nan 0.000 0.521 52 K N 2.758 123.157 120.400 -0.001 0.000 2.551 52 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 52 K C 0.855 177.449 176.600 -0.009 0.000 1.027 52 K CA 0.183 56.467 56.287 -0.004 0.000 1.059 52 K CB 0.032 32.530 32.500 -0.003 0.000 0.831 52 K HN 0.298 nan 8.250 nan 0.000 0.508 53 N N -0.188 118.506 118.700 -0.011 0.000 2.353 53 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 53 N C -0.395 175.102 175.510 -0.021 0.000 1.098 53 N CA 0.341 53.382 53.050 -0.015 0.000 0.872 53 N CB 0.640 39.120 38.487 -0.013 0.000 0.970 53 N HN 0.169 nan 8.380 nan 0.000 0.467 54 I N 0.836 121.393 120.570 -0.021 0.000 2.359 54 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 54 I C 0.178 176.272 176.117 -0.039 0.000 1.018 54 I CA -0.700 60.578 61.300 -0.036 0.000 1.173 54 I CB 1.664 39.652 38.000 -0.019 0.000 1.326 54 I HN -0.165 nan 8.210 nan 0.000 0.462 55 G N 3.506 112.269 108.800 -0.061 0.000 2.542 55 G HA2 0.616 4.575 3.960 -0.000 0.000 0.311 55 G HA3 0.616 4.575 3.960 -0.000 0.000 0.311 55 G C -0.952 173.908 174.900 -0.066 0.000 1.298 55 G CA -0.489 44.584 45.100 -0.045 0.000 0.973 55 G HN 0.535 nan 8.290 nan 0.000 0.487 56 S N 0.864 116.550 115.700 -0.023 0.000 2.502 56 S HA 0.753 5.223 4.470 -0.000 0.000 0.304 56 S C -1.458 173.180 174.600 0.063 0.000 1.097 56 S CA -0.853 57.351 58.200 0.007 0.000 1.045 56 S CB 2.519 65.754 63.200 0.060 0.000 1.019 56 S HN 0.429 nan 8.310 nan 0.000 0.481 57 D N 1.919 122.380 120.400 0.100 0.000 2.970 57 D HA 0.342 4.981 4.640 -0.000 0.000 0.230 57 D C 0.135 176.518 176.300 0.138 0.000 1.276 57 D CA -0.108 53.958 54.000 0.109 0.000 0.910 57 D CB 1.973 42.831 40.800 0.097 0.000 1.590 57 D HN 0.824 nan 8.370 nan 0.000 0.551 58 E N 0.534 120.787 120.200 0.088 0.000 3.289 58 E HA -0.289 4.060 4.350 -0.000 0.000 0.386 58 E C 0.032 176.630 176.600 -0.004 0.000 1.526 58 E CA 2.019 58.442 56.400 0.038 0.000 1.519 58 E CB -0.455 29.274 29.700 0.048 0.000 1.657 58 E HN 0.645 nan 8.360 nan 0.000 0.479 59 D N 0.939 121.225 120.400 -0.191 0.000 2.342 59 D HA 0.052 4.691 4.640 -0.000 0.000 0.221 59 D C 0.005 176.220 176.300 -0.142 0.000 1.101 59 D CA 0.366 54.264 54.000 -0.171 0.000 0.837 59 D CB -0.131 40.538 40.800 -0.218 0.000 0.938 59 D HN 0.255 nan 8.370 nan 0.000 0.508 60 H N 0.130 119.321 119.070 0.203 0.000 2.533 60 H HA 0.543 5.099 4.556 0.000 0.000 0.343 60 H C -0.780 174.522 175.328 -0.044 0.000 1.160 60 H CA -0.979 55.132 56.048 0.105 0.000 1.218 60 H CB 2.333 32.103 29.762 0.013 0.000 1.566 60 H HN -0.004 nan 8.280 nan 0.000 0.522 61 L N 1.568 122.654 121.223 -0.227 0.000 2.372 61 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 61 L C -0.722 175.932 176.870 -0.359 0.000 0.989 61 L CA -0.241 54.248 54.840 -0.583 0.000 0.841 61 L CB 1.503 42.669 42.059 -1.489 0.000 1.225 61 L HN 0.405 nan 8.230 nan 0.000 0.414 62 S N 6.179 121.749 115.700 -0.218 0.000 2.429 62 S HA 0.636 5.105 4.470 -0.000 0.000 0.302 62 S C -0.374 174.140 174.600 -0.143 0.000 1.115 62 S CA -0.397 57.706 58.200 -0.163 0.000 1.095 62 S CB 0.690 63.827 63.200 -0.105 0.000 0.987 62 S HN 0.532 nan 8.310 nan 0.000 0.474 63 L N 4.288 125.434 121.223 -0.128 0.000 2.335 63 L HA 0.403 4.742 4.340 -0.000 0.000 0.268 63 L C 0.027 176.906 176.870 0.015 0.000 1.037 63 L CA -0.571 54.246 54.840 -0.038 0.000 0.895 63 L CB 0.436 42.517 42.059 0.037 0.000 1.266 63 L HN 0.404 nan 8.230 nan 0.000 0.439 64 K N 1.935 122.334 120.400 -0.002 0.000 2.154 64 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 64 K C 0.201 176.820 176.600 0.032 0.000 1.008 64 K CA -0.585 55.706 56.287 0.007 0.000 0.937 64 K CB 0.531 33.023 32.500 -0.013 0.000 1.002 64 K HN 0.390 nan 8.250 nan 0.000 0.469 65 E N 0.768 120.991 120.200 0.038 0.000 2.360 65 E HA -0.258 4.091 4.350 -0.000 0.000 0.238 65 E C -0.877 175.751 176.600 0.048 0.000 1.186 65 E CA 0.114 56.534 56.400 0.033 0.000 0.719 65 E CB -1.228 28.473 29.700 0.002 0.000 1.236 65 E HN 0.391 nan 8.360 nan 0.000 0.386 66 F N 1.472 121.388 119.950 -0.057 0.000 2.593 66 F HA -0.019 4.508 4.527 -0.000 0.000 0.393 66 F C 0.653 176.426 175.800 -0.045 0.000 1.037 66 F CA 0.867 58.829 58.000 -0.063 0.000 1.195 66 F CB 0.744 39.694 39.000 -0.082 0.000 1.034 66 F HN -0.062 nan 8.300 nan 0.000 0.552 67 S N 6.091 121.327 115.700 -0.774 0.000 2.423 67 S HA 0.125 4.595 4.470 -0.000 0.000 0.317 67 S C 1.078 175.181 174.600 -0.828 0.000 1.065 67 S CA -0.581 57.276 58.200 -0.572 0.000 1.111 67 S CB 0.575 63.574 63.200 -0.335 0.000 0.968 67 S HN 0.948 nan 8.310 nan 0.000 0.474 68 E N 3.407 123.343 120.200 -0.440 0.000 2.097 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 68 E C 1.675 178.182 176.600 -0.155 0.000 1.000 68 E CA 1.550 57.843 56.400 -0.177 0.000 0.804 68 E CB -0.075 29.648 29.700 0.037 0.000 0.740 68 E HN 0.773 nan 8.360 nan 0.000 0.454 69 L N 1.087 122.229 121.223 -0.134 0.000 2.027 69 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 69 L C 1.787 178.609 176.870 -0.081 0.000 1.074 69 L CA 1.935 56.728 54.840 -0.077 0.000 0.745 69 L CB -0.177 41.848 42.059 -0.057 0.000 0.898 69 L HN 0.058 nan 8.230 nan 0.000 0.433 70 E N -1.211 118.909 120.200 -0.133 0.000 2.318 70 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 70 E C 1.553 178.120 176.600 -0.054 0.000 0.998 70 E CA 0.605 56.956 56.400 -0.081 0.000 0.859 70 E CB 0.072 29.716 29.700 -0.093 0.000 0.812 70 E HN 0.633 nan 8.360 nan 0.000 0.492 71 Q N 0.179 119.832 119.800 -0.246 0.000 2.194 71 Q HA 0.222 4.562 4.340 -0.000 0.000 0.214 71 Q C -0.045 175.984 176.000 0.049 0.000 0.838 71 Q CA -0.225 55.437 55.803 -0.235 0.000 0.972 71 Q CB 1.319 29.735 28.738 -0.536 0.000 1.131 71 Q HN -0.047 nan 8.270 nan 0.000 0.498 72 S N -0.007 115.734 115.700 0.068 0.000 2.645 72 S HA 0.715 5.185 4.470 -0.000 0.000 0.266 72 S C 0.496 175.148 174.600 0.087 0.000 1.258 72 S CA 0.263 58.538 58.200 0.125 0.000 0.990 72 S CB 1.214 64.421 63.200 0.013 0.000 0.967 72 S HN 0.544 nan 8.310 nan 0.000 0.556 73 G N 0.065 108.722 108.800 -0.239 0.000 2.316 73 G HA2 0.002 3.962 3.960 -0.000 0.000 0.349 73 G HA3 0.002 3.962 3.960 -0.000 0.000 0.349 73 G C -1.894 172.812 174.900 -0.322 0.000 1.274 73 G CA -1.029 43.883 45.100 -0.313 0.000 1.018 73 G HN 0.512 nan 8.290 nan 0.000 0.486 74 Y N 0.068 120.352 120.300 -0.025 0.000 2.316 74 Y HA 0.649 5.199 4.550 -0.001 0.000 0.331 74 Y C 0.144 176.059 175.900 0.025 0.000 1.083 74 Y CA 0.166 58.336 58.100 0.117 0.000 1.206 74 Y CB 1.137 39.684 38.460 0.144 0.000 1.195 74 Y HN 0.498 nan 8.280 nan 0.000 0.497 75 Y N 1.542 122.056 120.300 0.357 0.000 2.462 75 Y HA 0.631 5.181 4.550 -0.001 0.000 0.346 75 Y C -0.725 175.312 175.900 0.229 0.000 0.976 75 Y CA -1.078 57.215 58.100 0.321 0.000 1.044 75 Y CB 2.172 40.747 38.460 0.191 0.000 1.230 75 Y HN 0.356 nan 8.280 nan 0.000 0.455 76 V N 3.553 123.724 119.914 0.430 0.000 2.808 76 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 76 V C -1.069 175.098 176.094 0.121 0.000 1.099 76 V CA -0.777 61.619 62.300 0.161 0.000 0.920 76 V CB 1.178 32.870 31.823 -0.217 0.000 1.014 76 V HN 1.021 nan 8.190 nan 0.000 0.425 77 c N 5.353 123.881 118.600 -0.121 0.000 2.529 77 c HA 1.035 5.605 4.570 -0.000 0.000 0.329 77 c C -0.791 173.128 174.090 -0.284 0.000 1.194 77 c CA -0.826 55.099 56.329 -0.673 0.000 1.779 77 c CB 0.539 42.268 42.510 -1.302 0.000 2.322 77 c HN 1.213 nan 8.230 nan 0.000 0.500 78 Y N -1.050 118.976 120.300 -0.457 0.000 2.581 78 Y HA 0.878 5.427 4.550 -0.001 0.000 0.337 78 Y C -3.213 172.342 175.900 -0.575 0.000 1.108 78 Y CA -2.718 55.070 58.100 -0.521 0.000 1.033 78 Y CB 0.739 38.998 38.460 -0.335 0.000 1.318 78 Y HN 0.604 nan 8.280 nan 0.000 0.459 79 P HA 0.227 nan 4.420 nan 0.000 0.281 79 P C -0.709 176.478 177.300 -0.190 0.000 1.249 79 P CA -0.503 62.315 63.100 -0.470 0.000 0.810 79 P CB 1.526 32.910 31.700 -0.527 0.000 1.008 80 R N 1.301 121.713 120.500 -0.146 0.000 2.583 80 R HA 0.276 4.616 4.340 -0.000 0.000 0.274 80 R C 1.360 177.648 176.300 -0.020 0.000 0.998 80 R CA 1.968 58.040 56.100 -0.046 0.000 1.081 80 R CB -1.288 28.985 30.300 -0.045 0.000 0.940 80 R HN 0.870 nan 8.270 nan 0.000 0.413 81 G N 1.556 110.366 108.800 0.017 0.000 2.259 81 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 81 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 81 G C -0.088 174.808 174.900 -0.007 0.000 1.001 81 G CA 0.145 45.244 45.100 -0.001 0.000 0.627 81 G HN 0.703 nan 8.290 nan 0.000 0.501 82 S N 0.895 116.601 115.700 0.011 0.000 2.745 82 S HA 0.724 5.194 4.470 -0.000 0.000 0.292 82 S C -0.174 174.350 174.600 -0.127 0.000 1.133 82 S CA -0.581 57.596 58.200 -0.039 0.000 0.998 82 S CB 1.395 64.563 63.200 -0.054 0.000 1.087 82 S HN 0.423 nan 8.310 nan 0.000 0.551 83 K N 0.821 121.059 120.400 -0.270 0.000 2.324 83 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 83 K C -2.466 173.766 176.600 -0.613 0.000 0.932 83 K CA -2.153 53.893 56.287 -0.401 0.000 0.799 83 K CB 1.242 33.620 32.500 -0.202 0.000 1.154 83 K HN 0.145 nan 8.250 nan 0.000 0.425 84 P HA -0.247 nan 4.420 nan 0.000 0.216 84 P C 1.072 178.236 177.300 -0.226 0.000 1.150 84 P CA 1.346 64.094 63.100 -0.587 0.000 0.837 84 P CB 0.245 31.737 31.700 -0.347 0.000 0.786 85 E N -0.379 119.724 120.200 -0.162 0.000 2.265 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 85 E C 0.725 177.301 176.600 -0.040 0.000 0.996 85 E CA 1.260 57.622 56.400 -0.064 0.000 0.832 85 E CB -0.915 28.751 29.700 -0.058 0.000 0.756 85 E HN 0.311 nan 8.360 nan 0.000 0.491 86 D N 1.205 121.556 120.400 -0.083 0.000 2.354 86 D HA 0.156 4.796 4.640 -0.000 0.000 0.209 86 D C 0.472 176.763 176.300 -0.014 0.000 1.015 86 D CA 0.473 54.449 54.000 -0.040 0.000 0.867 86 D CB 0.207 40.973 40.800 -0.056 0.000 0.933 86 D HN 0.215 nan 8.370 nan 0.000 0.520 87 A N 1.600 124.387 122.820 -0.055 0.000 2.511 87 A HA 0.179 4.499 4.320 -0.000 0.000 0.242 87 A C 0.745 178.355 177.584 0.044 0.000 1.069 87 A CA -0.049 51.962 52.037 -0.044 0.000 0.763 87 A CB -0.008 18.903 19.000 -0.149 0.000 1.001 87 A HN 0.256 nan 8.150 nan 0.000 0.498 88 N N 0.111 118.877 118.700 0.110 0.000 2.167 88 N HA 0.165 4.905 4.740 -0.000 0.000 0.234 88 N C -0.895 174.848 175.510 0.388 0.000 1.312 88 N CA -0.248 52.962 53.050 0.268 0.000 0.861 88 N CB 0.555 39.163 38.487 0.201 0.000 1.217 88 N HN 0.349 nan 8.380 nan 0.000 0.504 89 F N 1.750 121.744 119.950 0.075 0.000 2.500 89 F HA 0.522 5.049 4.527 -0.000 0.000 0.349 89 F C -1.504 174.417 175.800 0.201 0.000 1.127 89 F CA -1.974 56.143 58.000 0.195 0.000 0.998 89 F CB 0.343 39.435 39.000 0.153 0.000 1.237 89 F HN -0.082 nan 8.300 nan 0.000 0.439 90 Y N 4.994 125.424 120.300 0.216 0.000 2.496 90 Y HA 0.616 5.166 4.550 0.001 0.000 0.331 90 Y C -0.750 175.060 175.900 -0.150 0.000 1.140 90 Y CA -1.174 56.973 58.100 0.078 0.000 1.166 90 Y CB 1.821 40.450 38.460 0.282 0.000 1.249 90 Y HN 0.514 nan 8.280 nan 0.000 0.479 91 L N 2.560 123.661 121.223 -0.203 0.000 2.307 91 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 91 L C -1.778 175.133 176.870 0.068 0.000 1.023 91 L CA -0.821 53.840 54.840 -0.298 0.000 0.810 91 L CB 0.689 42.277 42.059 -0.784 0.000 1.231 91 L HN 0.581 nan 8.230 nan 0.000 0.423 92 Y N 5.891 126.159 120.300 -0.053 0.000 2.402 92 Y HA 0.577 5.127 4.550 -0.001 0.000 0.332 92 Y C -1.261 174.594 175.900 -0.075 0.000 0.960 92 Y CA -0.764 57.223 58.100 -0.188 0.000 1.228 92 Y CB 1.313 39.585 38.460 -0.313 0.000 1.120 92 Y HN 0.671 nan 8.280 nan 0.000 0.491 93 L N 7.155 128.146 121.223 -0.387 0.000 2.282 93 L HA 0.641 4.981 4.340 -0.000 0.000 0.288 93 L C -1.255 175.454 176.870 -0.268 0.000 1.033 93 L CA -0.367 54.343 54.840 -0.216 0.000 0.807 93 L CB 0.712 42.731 42.059 -0.066 0.000 1.209 93 L HN 0.521 nan 8.230 nan 0.000 0.423 94 R N 5.021 125.450 120.500 -0.120 0.000 2.507 94 R HA 0.794 5.134 4.340 -0.000 0.000 0.298 94 R C -1.530 174.784 176.300 0.023 0.000 1.087 94 R CA -0.516 55.567 56.100 -0.027 0.000 0.917 94 R CB 1.598 31.912 30.300 0.023 0.000 1.173 94 R HN 0.758 nan 8.270 nan 0.000 0.472 95 A N 3.185 126.064 122.820 0.099 0.000 2.520 95 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 95 A C -0.800 176.896 177.584 0.186 0.000 1.051 95 A CA -0.798 51.272 52.037 0.055 0.000 0.690 95 A CB 1.846 20.754 19.000 -0.153 0.000 1.281 95 A HN 0.553 nan 8.150 nan 0.000 0.402 96 R N 0.587 121.145 120.500 0.097 0.000 2.532 96 R HA 0.595 4.935 4.340 -0.000 0.000 0.295 96 R C -1.221 175.130 176.300 0.084 0.000 0.968 96 R CA -0.702 55.465 56.100 0.111 0.000 0.916 96 R CB 2.132 32.469 30.300 0.062 0.000 1.124 96 R HN 0.403 nan 8.270 nan 0.000 0.463 97 V N 4.102 124.085 119.914 0.114 0.000 2.277 97 V HA 0.138 4.258 4.120 -0.000 0.000 0.269 97 V C 0.527 176.647 176.094 0.043 0.000 1.036 97 V CA -0.690 61.656 62.300 0.076 0.000 0.821 97 V CB 0.204 32.104 31.823 0.128 0.000 1.052 97 V HN 0.922 nan 8.190 nan 0.000 0.462 98 C N 0.000 119.313 119.300 0.021 0.000 2.653 98 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 98 C CA 0.000 59.026 59.018 0.013 0.000 1.963 98 C CB 0.000 27.745 27.740 0.008 0.000 2.134 98 C HN 0.000 nan 8.230 nan 0.000 0.568